# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1973670'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-06-18 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            'C14 H12 Au2 Fe N8'
_chemical_formula_weight         742.10

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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

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

_cell_length_a                   9.5856(7)
_cell_length_b                   15.5741(11)
_cell_length_c                   13.7797(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2057.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3838
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    14.936
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.0244
_exptl_absorpt_correction_T_max  0.1685
_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            15279
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         31.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3307
_reflns_number_gt                2171
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²] 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         3307
_refine_ls_number_parameters     141
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27332(3) 1.250000 1.000000 0.04689(9) Uani 1 2 d S T P . .
Au2 Au 0.39722(3) 0.750000 0.500000 0.04073(8) Uani 1 2 d S T P . .
C1 C 0.2752(5) 1.1491(3) 0.9122(3) 0.0461(11) Uani 1 1 d . . . . .
C2 C 0.3898(5) 0.8499(3) 0.5891(3) 0.0434(10) Uani 1 1 d . . . . .
C3 C 0.0461(6) 0.9355(4) 0.6706(4) 0.0618(15) Uani 1 1 d . . . . .
H3 H 0.090067 0.947527 0.612051 0.074 Uiso 1 1 calc R U . A 1
C4 C -0.0804(5) 0.9020(4) 0.6657(4) 0.0706(15) Uani 0.5 1 d . . P B 1
H4 H -0.122914 0.890225 0.606554 0.085 Uiso 0.5 1 calc R U P B 1
N5 N -0.0804(5) 0.9020(4) 0.6657(4) 0.0706(15) Uani 0.5 1 d . . P B 2
C5 C -0.1443(8) 0.8861(5) 0.750000 0.0586(19) Uani 1 2 d S T P . .
C6 C -0.2852(7) 0.8449(6) 0.750000 0.073(2) Uani 1 2 d S T P B .
H6A H -0.327884 0.852283 0.812470 0.110 Uiso 0.5 1 calc R U P . .
H6B H -0.275736 0.784721 0.736338 0.110 Uiso 0.5 1 calc R U P . .
H6C H -0.342481 0.871194 0.701191 0.110 Uiso 0.5 1 calc R U P . .
N4 N 0.5529(5) 1.0457(4) 0.741(2) 0.045(4) Uani 0.5 1 d G . P B -1
C7 C 0.622(2) 1.0575(14) 0.6531(16) 0.066(6) Uani 0.5 1 d G . P B -1
H7 H 0.583298 1.037377 0.595674 0.079 Uiso 0.5 1 calc R U P B -1
C8 C 0.751(2) 1.0993(15) 0.6514(18) 0.080(6) Uani 0.5 1 d G . P B -1
H8 H 0.797059 1.107196 0.592885 0.095 Uiso 0.5 1 calc R U P B -1
C9 C 0.8090(5) 1.1293(4) 0.737(2) 0.115(9) Uani 0.5 1 d G . P B -1
N6 N 0.7395(19) 1.1175(13) 0.8248(17) 0.111(9) Uani 0.5 1 d G . P B -1
C7A C 0.6114(19) 1.0757(13) 0.8264(15) 0.049(4) Uani 0.5 1 d G . P B -1
H7A H 0.564870 1.067798 0.884972 0.059 Uiso 0.5 1 calc R U P B -1
C10 C 0.9337(12) 1.1811(10) 0.715(6) 0.20(5) Uani 0.5 1 d . U P B -1
H10A H 1.013357 1.144085 0.709149 0.301 Uiso 0.5 1 calc R U P B -1
H10B H 0.949260 1.221811 0.766049 0.301 Uiso 0.5 1 calc R U P B -1
H10C H 0.919672 1.211138 0.654812 0.301 Uiso 0.5 1 calc R U P B -1
Fe1 Fe 0.33348(9) 0.99989(5) 0.750000 0.03327(18) Uani 1 2 d S T P . .
N1 N 0.2835(4) 1.0926(3) 0.8603(3) 0.0490(10) Uani 1 1 d . . . . .
N2 N 0.3817(5) 0.9063(3) 0.6404(3) 0.0465(10) Uani 1 1 d . . . . .
N3 N 0.1156(6) 0.9533(4) 0.750000 0.0461(13) Uani 1 2 d S T P B .


_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 1.983(4) . ?
Au1 C1 1.983(4) 4_577 ?
Au1 Au2 3.1581(5) 2_675 ?
Au2 C2 1.983(4) 4_566 ?
Au2 C2 1.983(4) . ?
C1 N1 1.137(5) . ?
C2 N2 1.130(5) . ?
C3 N3 1.310(6) . ?
C3 C4 1.322(6) . ?
C3 N5 1.322(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.336(6) . ?
C4 H4 0.9300 . ?
N5 C5 1.336(6) . ?
C5 C6 1.495(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6A 0.96(6) 6_557 ?
C6 H6B 0.96(4) 6_557 ?
C6 H6C 0.96(9) 6_557 ?
N4 C7 1.3900 . ?
N4 C7A 1.3900 . ?
N4 Fe1 2.225(5) . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 N6 1.3900 . ?
C9 C10 1.47(2) . ?
N6 C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Fe1 N2 2.149(3) 6_557 ?
Fe1 N2 2.149(3) . ?
Fe1 N1 2.151(4) . ?
Fe1 N1 2.151(4) 6_557 ?
Fe1 N3 2.211(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 179.0(3) . 4_577 ?
C1 Au1 Au2 89.48(13) . 2_675 ?
C1 Au1 Au2 89.48(13) 4_577 2_675 ?
C2 Au2 C2 175.9(3) 4_566 . ?
C2 Au2 Au1 92.06(14) 4_566 2_674 ?
C2 Au2 Au1 92.07(14) . 2_674 ?
N1 C1 Au1 176.2(4) . . ?
N2 C2 Au2 178.1(5) . . ?
N3 C3 C4 126.4(5) . . ?
N3 C3 N5 126.4(5) . . ?
N3 C3 H3 116.8 . . ?
C4 C3 H3 116.8 . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 H4 121.6 . . ?
C3 N5 C5 116.7(5) . . ?
C4 C5 C4 120.7(7) . 6_557 ?
N5 C5 C6 119.6(4) . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 C6 119.6(4) 6_557 . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5(12) . 6_557 ?
H6A C6 H6A 127.5 . 6_557 ?
H6B C6 H6A 88.9 . 6_557 ?
H6C C6 H6A 22.6 . 6_557 ?
C5 C6 H6B 109.5(10) . 6_557 ?
H6A C6 H6B 88.9 . 6_557 ?
H6B C6 H6B 22.6 . 6_557 ?
H6C C6 H6B 127.5 . 6_557 ?
H6A C6 H6B 109.5 6_557 6_557 ?
C5 C6 H6C 109(2) . 6_557 ?
H6A C6 H6C 22.6 . 6_557 ?
H6B C6 H6C 127.5 . 6_557 ?
H6C C6 H6C 88.9 . 6_557 ?
H6A C6 H6C 109.5 6_557 6_557 ?
H6B C6 H6C 109.5 6_557 6_557 ?
C7 N4 C7A 120.0 . . ?
C7 N4 Fe1 123.1(16) . . ?
C7A N4 Fe1 116.1(15) . . ?
C8 C7 N4 120.0 . . ?
C8 C7 H7 120.0 . . ?
N4 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 N6 120.0 . . ?
C8 C9 C10 109(4) . . ?
N6 C9 C10 130(4) . . ?
C7A N6 C9 120.0 . . ?
N6 C7A N4 120.0 . . ?
N6 C7A H7A 120.0 . . ?
N4 C7A H7A 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 Fe1 N2 89.3(2) 6_557 . ?
N2 Fe1 N1 90.35(16) 6_557 . ?
N2 Fe1 N1 179.36(17) . . ?
N2 Fe1 N1 179.36(17) 6_557 6_557 ?
N2 Fe1 N1 90.35(16) . 6_557 ?
N1 Fe1 N1 90.0(2) . 6_557 ?
N2 Fe1 N3 88.89(17) 6_557 . ?
N2 Fe1 N3 88.89(17) . . ?
N1 Fe1 N3 90.56(15) . . ?
N1 Fe1 N3 90.56(15) 6_557 . ?
N2 Fe1 N4 93.1(6) 6_557 . ?
N2 Fe1 N4 88.5(5) . . ?
N1 Fe1 N4 92.1(5) . . ?
N1 Fe1 N4 87.4(6) 6_557 . ?
N3 Fe1 N4 176.6(7) . . ?
C1 N1 Fe1 168.5(4) . . ?
C2 N2 Fe1 168.9(4) . . ?
C3 N3 C3 113.1(7) . 6_557 ?
C3 N3 Fe1 123.4(3) . . ?
C3 N3 Fe1 123.4(3) 6_557 . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.227

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 1973672'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-06-18 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            'C14 H12 Au2 Fe N8'
_chemical_formula_weight         742.10

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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

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

_cell_length_a                   9.5273(9)
_cell_length_b                   14.8094(15)
_cell_length_c                   13.5467(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4552
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      31.03

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    16.076
_shelx_estimated_absorpt_T_min   0.064
_shelx_estimated_absorpt_T_max   0.249
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.0127
_exptl_absorpt_correction_T_max  0.1660
_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            14002
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         31.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3082
_reflns_number_gt                2178
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+2.4981P] 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         3082
_refine_ls_number_parameters     142
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.09413(2) -0.250000 0.500000 0.01759(6) Uani 1 2 d S T P . .
Au2 Au 0.23064(2) 0.250000 0.000000 0.02145(6) Uani 1 2 d S T P . .
C1 C 0.1039(4) -0.1481(3) 0.4053(3) 0.0210(8) Uani 1 1 d . . . . .
C2 C 0.2249(4) 0.1466(3) 0.0928(3) 0.0229(8) Uani 1 1 d . . . . .
C3 C 0.4317(4) -0.0618(3) 0.3339(3) 0.0290(10) Uani 1 1 d . . . . .
H3 H 0.385251 -0.050401 0.394641 0.035 Uiso 1 1 calc R U . A 1
C4 C 0.5643(4) -0.0943(3) 0.3368(3) 0.0323(10) Uani 0.5 1 d . . P B 1
H4 H 0.610189 -0.104564 0.398031 0.039 Uiso 0.5 1 calc R U P B 1
N5 N 0.5643(4) -0.0943(3) 0.3368(3) 0.0323(10) Uani 0.5 1 d . . P B 2
C5 C 0.6300(6) -0.1119(4) 0.250000 0.0282(13) Uani 1 2 d S T P . .
C6 C 0.7737(6) -0.1527(5) 0.250000 0.0325(15) Uani 1 2 d S T P B .
H6A H 0.767093 -0.216993 0.233611 0.049 Uiso 0.5 1 calc R U P . .
H6B H 0.815947 -0.145759 0.315531 0.049 Uiso 0.5 1 calc R U P . .
H6C H 0.832240 -0.122003 0.200858 0.049 Uiso 0.5 1 calc R U P . .
N4 N -0.0351(3) 0.0435(3) 0.2474(12) 0.0252(14) Uani 0.5 1 d G U P B -1
C7 C -0.0908(11) 0.0598(10) 0.1543(10) 0.036(3) Uani 0.5 1 d G . P B -1
H7 H -0.038941 0.043885 0.096998 0.043 Uiso 0.5 1 calc R U P B -1
C8 C -0.2225(11) 0.0993(10) 0.1450(5) 0.026(3) Uani 0.5 1 d G . P B -1
H8 H -0.260614 0.110399 0.081342 0.031 Uiso 0.5 1 calc R U P B -1
C9 C -0.2985(4) 0.1226(3) 0.2288(5) 0.034(3) Uani 0.5 1 d G . P B -1
N6 N -0.2427(10) 0.1063(9) 0.3220(5) 0.035(3) Uani 0.5 1 d G . P B -1
C7A C -0.1110(10) 0.0668(9) 0.3313(9) 0.020(2) Uani 0.5 1 d G . P B -1
H7A H -0.072934 0.055682 0.394951 0.024 Uiso 0.5 1 calc R U P B -1
C10 C -0.4317(9) 0.1745(9) 0.2137(11) 0.066(6) Uani 0.5 1 d . . P B -1
H10A H -0.489910 0.170164 0.273130 0.099 Uiso 0.5 1 calc R U P B -1
H10B H -0.482899 0.149335 0.157315 0.099 Uiso 0.5 1 calc R U P B -1
H10C H -0.409329 0.238000 0.200711 0.099 Uiso 0.5 1 calc R U P B -1
Fe1 Fe 0.16457(8) -0.00024(6) 0.250000 0.01559(14) Uani 1 2 d S T P . .
N1 N 0.1190(4) -0.0899(3) 0.3502(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.2094(4) 0.0891(2) 0.1489(2) 0.0216(7) Uani 1 1 d . . . . .
N3 N 0.3626(5) -0.0448(3) 0.250000 0.0218(10) Uani 1 2 d S T P B .


_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 1.983(4) . ?
Au1 C1 1.983(4) 4_546 ?
Au1 Au2 3.0943(4) 2 ?
Au2 C2 1.982(4) 4 ?
Au2 C2 1.982(4) . ?
C1 N1 1.149(5) . ?
C2 N2 1.151(5) . ?
C3 N3 1.337(5) . ?
C3 C4 1.352(6) . ?
C3 N5 1.352(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(5) . ?
C4 H4 0.9500 . ?
N5 C5 1.358(5) . ?
C5 C6 1.497(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6A 0.98(3) 6_556 ?
C6 H6B 0.98(3) 6_556 ?
C6 H6C 0.98(6) 6_556 ?
N4 C7 1.3900 . ?
N4 C7A 1.3900 . ?
N4 Fe1 2.010(3) . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 N6 1.3900 . ?
C9 C10 1.498(10) . ?
N6 C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Fe1 N1 1.948(4) 6_556 ?
Fe1 N1 1.948(4) . ?
Fe1 N2 1.952(3) . ?
Fe1 N2 1.952(3) 6_556 ?
Fe1 N3 1.998(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 174.6(2) . 4_546 ?
C1 Au1 Au2 92.68(11) . 2 ?
C1 Au1 Au2 92.68(11) 4_546 2 ?
C2 Au2 C2 176.8(2) 4 . ?
C2 Au2 Au1 88.42(11) 4 2_554 ?
C2 Au2 Au1 88.42(11) . 2_554 ?
N1 C1 Au1 175.5(4) . . ?
N2 C2 Au2 173.7(4) . . ?
N3 C3 C4 123.5(4) . . ?
N3 C3 N5 123.5(4) . . ?
N3 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C3 N5 C5 118.3(4) . . ?
C4 C5 C4 120.1(5) 6_556 . ?
C4 C5 C6 120.0(3) 6_556 . ?
C4 C5 C6 120.0(3) . . ?
N5 C5 C6 120.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5(7) . 6_556 ?
H6A C6 H6A 26.2 . 6_556 ?
H6B C6 H6A 85.6 . 6_556 ?
H6C C6 H6A 129.9 . 6_556 ?
C5 C6 H6B 109.5(7) . 6_556 ?
H6A C6 H6B 85.6 . 6_556 ?
H6B C6 H6B 129.9 . 6_556 ?
H6C C6 H6B 26.2 . 6_556 ?
H6A C6 H6B 109.5 6_556 6_556 ?
C5 C6 H6C 109.5(13) . 6_556 ?
H6A C6 H6C 129.9 . 6_556 ?
H6B C6 H6C 26.2 . 6_556 ?
H6C C6 H6C 85.6 . 6_556 ?
H6A C6 H6C 109.5 6_556 6_556 ?
H6B C6 H6C 109.5 6_556 6_556 ?
C7 N4 C7A 120.0 . . ?
C7 N4 Fe1 115.7(8) . . ?
C7A N4 Fe1 123.9(8) . . ?
C8 C7 N4 120.0 . . ?
C8 C7 H7 120.0 . . ?
N4 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 N6 120.0 . . ?
C8 C9 C10 117.1(8) . . ?
N6 C9 C10 122.5(8) . . ?
C7A N6 C9 120.0 . . ?
N6 C7A N4 120.0 . . ?
N6 C7A H7A 120.0 . . ?
N4 C7A H7A 120.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 Fe1 N1 88.4(2) 6_556 . ?
N1 Fe1 N2 91.23(14) 6_556 . ?
N1 Fe1 N2 179.58(16) . . ?
N1 Fe1 N2 179.58(16) 6_556 6_556 ?
N1 Fe1 N2 91.23(14) . 6_556 ?
N2 Fe1 N2 89.1(2) . 6_556 ?
N1 Fe1 N3 89.18(15) 6_556 . ?
N1 Fe1 N3 89.18(15) . . ?
N2 Fe1 N3 90.99(14) . . ?
N2 Fe1 N3 90.99(14) 6_556 . ?
N1 Fe1 N4 89.8(4) 6_556 . ?
N1 Fe1 N4 91.2(3) . . ?
N2 Fe1 N4 88.6(3) . . ?
N2 Fe1 N4 90.0(4) 6_556 . ?
N3 Fe1 N4 178.9(5) . . ?
C1 N1 Fe1 172.6(4) . . ?
C2 N2 Fe1 173.3(4) . . ?
C3 N3 C3 116.3(5) . 6_556 ?
C3 N3 Fe1 121.8(3) . . ?
C3 N3 Fe1 121.8(3) 6_556 . ?

_refine_diff_density_max         1.543
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1973671'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-06-18 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            'C14 H12 Au2 Fe N8'
_chemical_formula_weight         742.10

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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   9.554(4)
_cell_length_b                   13.698(6)
_cell_length_c                   15.262(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.387(7)
_cell_angle_gamma                90
_cell_volume                     1997.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3137
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.84

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    15.383
_shelx_estimated_absorpt_T_min   0.068
_shelx_estimated_absorpt_T_max   0.260
_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  0.0148
_exptl_absorpt_correction_T_max  0.1662
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(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 ?
_diffrn_reflns_number            14676
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         31.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6186
_reflns_number_gt                2966
_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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²] 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         6186
_refine_ls_number_parameters     254
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2247
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.109
_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 0.59896(8) 0.49757(7) 1.24519(9) 0.0291(3) Uani 1 1 d . . . . .
C2 C 0.605(3) 0.4055(16) 1.146(2) 0.026(7) Uani 1 1 d . . . . .
N2 N 0.621(3) 0.3466(12) 1.0894(16) 0.032(6) Uani 1 1 d . . . . .
Au2 Au 0.72852(8) 0.49697(7) 0.75657(10) 0.0320(3) Uani 1 1 d . . . . .
C1 C 0.604(3) 0.5876(19) 0.347(2) 0.038(8) Uani 1 1 d . . . . .
C3 C 0.722(3) 0.4067(17) 0.860(2) 0.037(7) Uani 1 1 d . . . . .
C4 C 0.728(3) 0.5861(16) 0.6548(19) 0.036(7) Uani 1 1 d . . . . .
C5 C 0.950(4) 0.665(2) 0.438(2) 0.054(9) Uani 1 1 d . . . . .
H5 H 0.904159 0.605171 0.449984 0.064 Uiso 1 1 calc R U . A 1
C6 C 1.079(4) 0.6615(17) 0.4016(19) 0.050(8) Uani 0.5 1 d . . P B 1
H6 H 1.125893 0.601489 0.391037 0.061 Uiso 0.5 1 calc R U P B 1
N9 N 1.079(4) 0.6615(17) 0.4016(19) 0.050(8) Uani 0.5 1 d . . P B 2
C7 C 1.138(4) 0.750000 0.381(2) 0.037(9) Uani 1 2 d DS T P . .
C8 C 1.283(4) 0.750000 0.344(3) 0.052(11) Uani 1 2 d DS T P B .
H8A H 1.312718 0.817324 0.332225 0.078 Uiso 0.25 1 calc R U P . .
H8B H 1.348341 0.719932 0.385826 0.078 Uiso 0.25 1 calc R U P . .
H8C H 1.283967 0.712744 0.288964 0.078 Uiso 0.25 1 calc R U P . .
H8D H 1.317299 0.682676 0.339118 0.078 Uiso 0.25 1 calc R U P . .
H8E H 1.281677 0.780068 0.285517 0.078 Uiso 0.25 1 calc R U P . .
H8F H 1.346050 0.787256 0.382379 0.078 Uiso 0.25 1 calc R U P . .
N6 N 0.451(2) 0.742(3) 0.5470(14) 0.019(7) Uani 0.5 1 d G U P B -1
C9 C 0.389(3) 0.651(3) 0.558(2) 0.035(8) Uani 0.5 1 d G U P B -1
H9 H 0.437163 0.594174 0.539050 0.042 Uiso 0.5 1 calc R U P B -1
C10 C 0.258(4) 0.644(2) 0.595(3) 0.044(10) Uani 0.5 1 d G . P B -1
H10 H 0.215789 0.581487 0.602711 0.053 Uiso 0.5 1 calc R U P B -1
C11 C 0.188(2) 0.727(2) 0.623(2) 0.062(17) Uani 0.5 1 d DG . P B -1
N10 N 0.250(3) 0.8185(19) 0.612(2) 0.044(10) Uani 0.5 1 d G . P B -1
C9A C 0.381(3) 0.826(2) 0.574(2) 0.035(8) Uani 0.5 1 d G . P B -1
H9A H 0.423270 0.888264 0.566863 0.042 Uiso 0.5 1 calc R U P B -1
C12 C 0.054(4) 0.717(5) 0.673(3) 0.08(3) Uani 0.5 1 d D . P B -1
H12A H 0.025586 0.648273 0.674288 0.119 Uiso 0.25 1 calc R U P B -1
H12B H 0.068670 0.740049 0.733484 0.119 Uiso 0.25 1 calc R U P B -1
H12C H -0.019668 0.756047 0.645185 0.119 Uiso 0.25 1 calc R U P B -1
H12D H 0.024140 0.781306 0.694350 0.119 Uiso 0.25 1 calc R U P B -1
H12E H -0.018945 0.689530 0.635154 0.119 Uiso 0.25 1 calc R U P B -1
H12F H 0.069393 0.673532 0.723453 0.119 Uiso 0.25 1 calc R U P B -1
C13 C 0.941(3) 0.3300(16) 1.0635(18) 0.034(6) Uani 1 1 d . . . . .
H13 H 0.898004 0.390498 1.048606 0.041 Uiso 1 1 calc R U . C 1
C14 C 1.063(3) 0.3317(18) 1.095(2) 0.050(8) Uani 0.5 1 d . . P D 1
H14 H 1.104218 0.393026 1.108652 0.060 Uiso 0.5 1 calc R U P D 1
N11 N 1.063(3) 0.3317(18) 1.095(2) 0.050(8) Uani 0.5 1 d . . P D 2
C15 C 1.139(3) 0.250000 1.110(2) 0.031(8) Uani 1 2 d DS T P . .
C16 C 1.282(3) 0.250000 1.152(3) 0.055(13) Uani 1 2 d DS T P D .
H16A H 1.316887 0.317170 1.155730 0.082 Uiso 0.25 1 calc R U P . .
H16B H 1.276374 0.221747 1.210485 0.082 Uiso 0.25 1 calc R U P . .
H16C H 1.346300 0.211083 1.115979 0.082 Uiso 0.25 1 calc R U P . .
H16D H 1.309487 0.182830 1.165733 0.082 Uiso 0.25 1 calc R U P . .
H16E H 1.350000 0.278253 1.110978 0.082 Uiso 0.25 1 calc R U P . .
H16F H 1.280075 0.288917 1.205484 0.082 Uiso 0.25 1 calc R U P . .
N8 N 0.460(2) 0.257(4) 0.9563(15) 0.033(9) Uani 0.5 1 d G U P D -1
C17 C 0.398(4) 0.347(4) 0.939(3) 0.040(9) Uani 0.5 1 d G U P D -1
H17 H 0.443757 0.405424 0.957193 0.048 Uiso 0.5 1 calc R U P D -1
C18 C 0.270(4) 0.352(3) 0.896(4) 0.065(13) Uani 0.5 1 d DG . P D -1
H18 H 0.227884 0.413066 0.884183 0.078 Uiso 0.5 1 calc R U P D -1
C19 C 0.203(2) 0.266(4) 0.8696(19) 0.08(2) Uani 0.5 1 d DG . P D -1
N12 N 0.265(4) 0.176(3) 0.887(3) 0.065(13) Uani 0.5 1 d G . P D -1
C17A C 0.393(4) 0.172(3) 0.930(3) 0.040(9) Uani 0.5 1 d G . P D -1
H17A H 0.435376 0.110095 0.941772 0.048 Uiso 0.5 1 calc R U P D -1
C20 C 0.067(4) 0.279(8) 0.818(3) 0.14(4) Uani 0.5 1 d D U P D -1
H20A H 0.029188 0.214128 0.802987 0.210 Uiso 0.25 1 calc R U P D -1
H20B H -0.000834 0.313997 0.853923 0.210 Uiso 0.25 1 calc R U P D -1
H20C H 0.085167 0.315347 0.764314 0.210 Uiso 0.25 1 calc R U P D -1
H20D H 0.046493 0.348187 0.811162 0.210 Uiso 0.25 1 calc R U P D -1
H20E H 0.076515 0.248317 0.760226 0.210 Uiso 0.25 1 calc R U P D -1
H20F H -0.009486 0.246968 0.849836 0.210 Uiso 0.25 1 calc R U P D -1
Fe1 Fe 0.6668(7) 0.750000 0.5018(4) 0.0275(12) Uani 1 2 d S T P . .
Fe2 Fe 0.6654(7) 0.250000 1.0020(4) 0.0241(11) Uani 1 2 d S T P . .
N1 N 0.614(3) 0.6375(14) 0.4051(17) 0.040(7) Uani 1 1 d . . . . .
N3 N 0.709(3) 0.3547(13) 0.9127(16) 0.036(6) Uani 1 1 d . . . . .
N4 N 0.723(3) 0.6415(14) 0.5960(17) 0.046(7) Uani 1 1 d . . . . .
N5 N 0.882(4) 0.750000 0.4577(18) 0.036(8) Uani 1 2 d S T P B .
N7 N 0.869(3) 0.250000 1.0503(17) 0.026(7) Uani 1 2 d S T P D .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.97(3) . ?
Au1 C1 1.99(3) 1_556 ?
Au1 Au2 3.1296(16) 3_667 ?
C2 N2 1.20(3) . ?
N2 Fe2 1.93(2) . ?
Au2 C4 1.98(3) . ?
Au2 C3 2.01(3) . ?
C1 N1 1.12(4) . ?
C3 N3 1.08(3) . ?
C4 N4 1.18(3) . ?
C5 N9 1.35(5) . ?
C5 C6 1.35(5) . ?
C5 N5 1.37(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.37(3) . ?
C6 H6 0.9500 . ?
N9 C7 1.37(3) . ?
C7 C8 1.51(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8D 0.9800 . ?
C8 H8E 0.9800 . ?
C8 H8F 0.9800 . ?
C8 H8A 0.9800 4_575 ?
C8 H8B 0.9800 4_575 ?
C8 H8C 0.9800 4_575 ?
C8 H8D 0.9800 4_575 ?
C8 H8E 0.9800 4_575 ?
C8 H8F 0.9800 4_575 ?
N6 C9 1.3900 . ?
N6 C9A 1.3900 . ?
N6 Fe1 2.18(2) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 N10 1.3900 . ?
C11 C12 1.51(2) . ?
N10 C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 N11 1.26(4) . ?
C13 C14 1.26(4) . ?
C13 N7 1.31(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9500 . ?
N11 C15 1.35(3) . ?
C15 C16 1.51(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 H16A 0.9800 4_565 ?
C16 H16B 0.9800 4_565 ?
C16 H16C 0.9800 4_565 ?
C16 H16D 0.9800 4_565 ?
C16 H16E 0.9800 4_565 ?
C16 H16F 0.9800 4_565 ?
N8 C17 1.3900 . ?
N8 C17A 1.3900 . ?
N8 Fe2 2.08(2) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 N12 1.3900 . ?
C19 C20 1.53(2) . ?
N12 C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
Fe1 N4 2.13(2) . ?
Fe1 N4 2.13(2) 4_575 ?
Fe1 N5 2.17(4) . ?
Fe1 N1 2.19(2) 4_575 ?
Fe1 N1 2.19(2) . ?
Fe2 N3 2.02(2) 4_565 ?
Fe2 N3 2.02(2) . ?
Fe2 N7 2.08(3) . ?

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 176.6(9) . 1_556 ?
C2 Au1 Au2 92.4(7) . 3_667 ?
C1 Au1 Au2 90.7(8) 1_556 3_667 ?
N2 C2 Au1 173(2) . . ?
C2 N2 Fe2 174(2) . . ?
C4 Au2 C3 178.2(9) . . ?
C4 Au2 Au1 89.0(9) . 3_667 ?
C3 Au2 Au1 89.2(8) . 3_667 ?
N1 C1 Au1 177(3) . 1_554 ?
N3 C3 Au2 174(3) . . ?
N4 C4 Au2 177(3) . . ?
N9 C5 N5 124(3) . . ?
C6 C5 N5 124(3) . . ?
C6 C5 H5 118.1 . . ?
N5 C5 H5 118.1 . . ?
C5 C6 C7 116(3) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
C5 N9 C7 116(3) . . ?
C6 C7 C6 124(4) . 4_575 ?
N9 C7 C8 117.8(18) . . ?
C6 C7 C8 117.8(18) . . ?
C6 C7 C8 117.8(18) 4_575 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8D C8 H8E 109.5 . . ?
H8D C8 H8F 109.5 . . ?
H8E C8 H8F 109.5 . . ?
C7 C8 H8A 109.47(14) . 4_575 ?
H8A C8 H8A 140.4 . 4_575 ?
H8B C8 H8A 62.8 . 4_575 ?
H8C C8 H8A 49.7 . 4_575 ?
C7 C8 H8B 109(2) . 4_575 ?
H8A C8 H8B 62.8 . 4_575 ?
H8B C8 H8B 49.7 . 4_575 ?
H8C C8 H8B 140.4 . 4_575 ?
H8A C8 H8B 109.5 4_575 4_575 ?
C7 C8 H8C 109(2) . 4_575 ?
H8A C8 H8C 49.7 . 4_575 ?
H8B C8 H8C 140.5 . 4_575 ?
H8C C8 H8C 62.8 . 4_575 ?
H8A C8 H8C 109.5 4_575 4_575 ?
H8B C8 H8C 109.5 4_575 4_575 ?
H8D C8 H8D 140.4 . 4_575 ?
H8E C8 H8D 62.8 . 4_575 ?
H8F C8 H8D 49.7 . 4_575 ?
H8D C8 H8E 62.8 . 4_575 ?
H8E C8 H8E 49.7 . 4_575 ?
H8F C8 H8E 140.4 . 4_575 ?
H8D C8 H8E 109.5 4_575 4_575 ?
H8D C8 H8F 49.7 . 4_575 ?
H8E C8 H8F 140.4 . 4_575 ?
H8F C8 H8F 62.8 . 4_575 ?
H8D C8 H8F 109.5 4_575 4_575 ?
H8E C8 H8F 109.5 4_575 4_575 ?
C9 N6 C9A 120.0 . . ?
C9 N6 Fe1 119(2) . . ?
C9A N6 Fe1 121(2) . . ?
N6 C9 C10 120.0 . . ?
N6 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N10 C11 C10 120.0 . . ?
N10 C11 C12 120(4) . . ?
C10 C11 C12 119(4) . . ?
C9A N10 C11 120.0 . . ?
N10 C9A N6 120.0 . . ?
N10 C9A H9A 120.0 . . ?
N6 C9A H9A 120.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
N11 C13 N7 124(3) . . ?
C14 C13 N7 124(3) . . ?
C14 C13 H13 118.1 . . ?
N7 C13 H13 118.1 . . ?
C13 C14 C15 123(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C13 N11 C15 123(3) . . ?
C14 C15 C14 112(3) 4_565 . ?
C14 C15 C16 123.6(17) 4_565 . ?
C14 C15 C16 123.6(17) . . ?
N11 C15 C16 123.6(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C15 C16 H16A 109.5(2) . 4_565 ?
H16A C16 H16A 139.7 . 4_565 ?
H16B C16 H16A 65.9 . 4_565 ?
H16C C16 H16A 46.5 . 4_565 ?
C15 C16 H16B 109(2) . 4_565 ?
H16A C16 H16B 65.9 . 4_565 ?
H16B C16 H16B 46.5 . 4_565 ?
H16C C16 H16B 139.7 . 4_565 ?
H16A C16 H16B 109.5 4_565 4_565 ?
C15 C16 H16C 109.5(18) . 4_565 ?
H16A C16 H16C 46.5 . 4_565 ?
H16B C16 H16C 139.7 . 4_565 ?
H16C C16 H16C 65.9 . 4_565 ?
H16A C16 H16C 109.5 4_565 4_565 ?
H16B C16 H16C 109.5 4_565 4_565 ?
H16D C16 H16D 139.7 . 4_565 ?
H16E C16 H16D 65.9 . 4_565 ?
H16F C16 H16D 46.5 . 4_565 ?
H16D C16 H16E 65.9 . 4_565 ?
H16E C16 H16E 46.5 . 4_565 ?
H16F C16 H16E 139.7 . 4_565 ?
H16D C16 H16E 109.5 4_565 4_565 ?
H16D C16 H16F 46.5 . 4_565 ?
H16E C16 H16F 139.7 . 4_565 ?
H16F C16 H16F 65.9 . 4_565 ?
H16D C16 H16F 109.5 4_565 4_565 ?
H16E C16 H16F 109.5 4_565 4_565 ?
C17 N8 C17A 120.0 . . ?
C17 N8 Fe2 120(3) . . ?
C17A N8 Fe2 119(3) . . ?
C18 C17 N8 120.0 . . ?
C18 C17 H17 120.0 . . ?
N8 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 N12 120.0 . . ?
C18 C19 C20 116(3) . . ?
N12 C19 C20 124(3) . . ?
C17A N12 C19 120.0 . . ?
N12 C17A N8 120.0 . . ?
N12 C17A H17A 120.0 . . ?
N8 C17A H17A 120.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
N4 Fe1 N4 88.3(13) . 4_575 ?
N4 Fe1 N5 88.6(10) . . ?
N4 Fe1 N5 88.6(10) 4_575 . ?
N4 Fe1 N6 89.2(12) . . ?
N4 Fe1 N6 93.0(12) 4_575 . ?
N5 Fe1 N6 177.2(12) . . ?
N4 Fe1 N1 178.9(11) . 4_575 ?
N4 Fe1 N1 91.1(7) 4_575 4_575 ?
N5 Fe1 N1 90.4(9) . 4_575 ?
N6 Fe1 N1 91.8(12) . 4_575 ?
N4 Fe1 N1 91.1(7) . . ?
N4 Fe1 N1 178.9(11) 4_575 . ?
N5 Fe1 N1 90.4(9) . . ?
N6 Fe1 N1 88.0(12) . . ?
N1 Fe1 N1 89.4(12) 4_575 . ?
N2 Fe2 N2 86.7(13) 4_565 . ?
N2 Fe2 N3 91.5(7) 4_565 4_565 ?
N2 Fe2 N3 178.1(10) . 4_565 ?
N2 Fe2 N3 178.1(10) 4_565 . ?
N2 Fe2 N3 91.5(7) . . ?
N3 Fe2 N3 90.3(12) 4_565 . ?
N2 Fe2 N7 88.0(9) 4_565 . ?
N2 Fe2 N7 88.0(9) . . ?
N3 Fe2 N7 92.6(10) 4_565 . ?
N3 Fe2 N7 92.6(10) . . ?
N2 Fe2 N8 93.0(14) 4_565 . ?
N2 Fe2 N8 89.3(15) . . ?
N3 Fe2 N8 90.2(15) 4_565 . ?
N3 Fe2 N8 86.4(15) . . ?
N7 Fe2 N8 177.1(15) . . ?
C1 N1 Fe1 168(2) . . ?
C3 N3 Fe2 173(3) . . ?
C4 N4 Fe1 167(3) . . ?
C5 N5 C5 117(4) . 4_575 ?
C5 N5 Fe1 121(2) . . ?
C5 N5 Fe1 121(2) 4_575 . ?
C13 N7 C13 114(3) . 4_565 ?
C13 N7 Fe2 122.9(16) . . ?
C13 N7 Fe2 122.9(16) 4_565 . ?

_refine_diff_density_max         4.429
_refine_diff_density_min         -7.764
_refine_diff_density_rms         0.416

