# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_0_APEX3_a
_database_code_depnum_ccdc_archive 'CCDC 2191439'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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 O2'
_chemical_formula_weight         774.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9892(5)
_cell_length_b                   15.5225(9)
_cell_length_c                   8.7466(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.4960(10)
_cell_angle_gamma                90
_cell_volume                     1009.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3094
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    15.235
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.221
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.22
_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            7753
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         31.376
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3051
_reflns_number_gt                2446
_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)+(0.0285P)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         3051
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.063
_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 0.26714(2) 0.22566(2) 0.31727(2) 0.04354(7) Uani 1 1 d . . . . .
C1 C 0.1818(6) 0.3277(2) 0.4033(5) 0.0421(9) Uani 1 1 d . . . . .
C2 C 0.1489(6) 0.6279(3) 0.2804(5) 0.0421(9) Uani 1 1 d . . . . .
C3 C 0.2659(6) 0.5855(3) 0.8251(5) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.158001 0.597547 0.838338 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4174(6) 0.5148(3) 0.6905(5) 0.0495(11) Uani 1 1 d . . . . .
H4 H 0.419240 0.477082 0.608607 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5750(6) 0.5485(3) 0.7910(6) 0.0492(11) Uani 1 1 d . . . . .
H5 H 0.683579 0.534871 0.780327 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5657(5) 0.6055(3) 0.9130(5) 0.0408(9) Uani 1 1 d . . . . .
C7 C 0.7070(7) 0.7054(4) 1.1257(8) 0.0676(15) Uani 1 1 d . . . . .
H7A H 0.623906 0.749631 1.068088 0.101 Uiso 1 1 calc R U . . .
H7B H 0.823493 0.730298 1.181529 0.101 Uiso 1 1 calc R U . . .
H7C H 0.665739 0.678617 1.204472 0.101 Uiso 1 1 calc R U . . .
Fe2 Fe 0.000000 0.500000 0.500000 0.03128(16) Uani 1 2 d S . P . .
N1 N 0.1263(5) 0.3872(2) 0.4459(4) 0.0416(8) Uani 1 1 d . . . . .
N2 N 0.0973(5) 0.5751(2) 0.3426(4) 0.0420(8) Uani 1 1 d . . . . .
N3 N 0.2571(4) 0.5328(2) 0.7022(4) 0.0415(8) Uani 1 1 d . . . . .
N4 N 0.4122(5) 0.6228(2) 0.9306(4) 0.0450(8) Uani 1 1 d . . . . .
O1 O 0.7187(4) 0.6417(2) 1.0105(4) 0.0573(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C2 1.976(4) 2_545 ?
Au1 C1 1.978(4) . ?
C1 N1 1.145(5) . ?
C2 N2 1.141(5) . ?
C3 N4 1.327(5) . ?
C3 N3 1.332(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(6) . ?
C4 N3 1.351(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(6) . ?
C5 H5 0.9300 . ?
C6 N4 1.318(5) . ?
C6 O1 1.332(5) . ?
C7 O1 1.438(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Fe2 N2 2.155(3) 3_566 ?
Fe2 N2 2.155(3) . ?
Fe2 N1 2.158(3) 3_566 ?
Fe2 N1 2.158(3) . ?
Fe2 N3 2.223(3) . ?
Fe2 N3 2.223(3) 3_566 ?

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 176.59(17) 2_545 . ?
N1 C1 Au1 176.8(4) . . ?
N2 C2 Au1 175.6(4) . 2 ?
N4 C3 N3 127.0(4) . . ?
N4 C3 H3 116.5 . . ?
N3 C3 H3 116.5 . . ?
C5 C4 N3 123.7(4) . . ?
C5 C4 H4 118.1 . . ?
N3 C4 H4 118.1 . . ?
C4 C5 C6 116.1(4) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
N4 C6 O1 121.0(4) . . ?
N4 C6 C5 121.7(4) . . ?
O1 C6 C5 117.3(4) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 Fe2 N2 180.0 3_566 . ?
N2 Fe2 N1 89.56(12) 3_566 3_566 ?
N2 Fe2 N1 90.44(12) . 3_566 ?
N2 Fe2 N1 90.44(12) 3_566 . ?
N2 Fe2 N1 89.56(13) . . ?
N1 Fe2 N1 180.0 3_566 . ?
N2 Fe2 N3 93.46(12) 3_566 . ?
N2 Fe2 N3 86.54(12) . . ?
N1 Fe2 N3 90.55(13) 3_566 . ?
N1 Fe2 N3 89.45(13) . . ?
N2 Fe2 N3 86.54(13) 3_566 3_566 ?
N2 Fe2 N3 93.46(12) . 3_566 ?
N1 Fe2 N3 89.45(13) 3_566 3_566 ?
N1 Fe2 N3 90.55(13) . 3_566 ?
N3 Fe2 N3 180.0 . 3_566 ?
C1 N1 Fe2 173.8(4) . . ?
C2 N2 Fe2 166.3(3) . . ?
C3 N3 C4 114.6(4) . . ?
C3 N3 Fe2 122.9(3) . . ?
C4 N3 Fe2 121.2(3) . . ?
C6 N4 C3 116.8(4) . . ?
C6 O1 C7 117.3(4) . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -1.935
_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_0_APEX3_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191441'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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 Ag2 Fe N8 O2'
_chemical_formula_weight         595.91

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.8105(4)
_cell_length_b                   16.1809(8)
_cell_length_c                   8.4579(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.5400(10)
_cell_angle_gamma                90
_cell_volume                     1000.96(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3925
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.677
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(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            6225
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2294
_reflns_number_gt                2078
_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)+(0.0229P)²+0.7073P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0192(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2294
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
Ag1 Ag 0.26081(3) 0.22205(2) 0.83174(3) 0.05352(10) Uani 1 1 d . . . . .
C1 C 0.3442(4) 0.12242(15) 0.7262(3) 0.0460(6) Uani 1 1 d . . . . .
C2 C 0.1863(4) 0.33196(15) 0.9121(3) 0.0454(6) Uani 1 1 d . . . . .
C3 C 0.2383(3) 0.08666(17) 0.1676(3) 0.0462(6) Uani 1 1 d . . . . .
H3 H 0.349213 0.097489 0.154009 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0779(4) 0.01616(15) 0.2996(3) 0.0477(6) Uani 1 1 d . . . . .
H4 H 0.072893 -0.022066 0.379999 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0794(4) 0.05156(16) 0.1994(4) 0.0498(6) Uani 1 1 d . . . . .
H5 H -0.191621 0.038042 0.207927 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0649(3) 0.10953(15) 0.0824(3) 0.0438(5) Uani 1 1 d . . . . .
C7 C -0.2066(5) 0.2107(2) -0.1271(5) 0.0721(10) Uani 1 1 d . . . . .
H7A H -0.126195 0.254135 -0.066974 0.108 Uiso 1 1 calc R U . . .
H7B H -0.325995 0.233097 -0.185402 0.108 Uiso 1 1 calc R U . . .
H7C H -0.159781 0.186455 -0.207263 0.108 Uiso 1 1 calc R U . . .
Fe1 Fe 0.500000 0.000000 0.500000 0.03330(12) Uani 1 2 d S . P . .
N1 N 0.3958(3) 0.07256(12) 0.6601(3) 0.0440(5) Uani 1 1 d . . . . .
N2 N 0.1331(3) 0.39134(12) 0.9495(3) 0.0435(5) Uani 1 1 d . . . . .
N3 N 0.2428(3) 0.03388(12) 0.2882(3) 0.0418(4) Uani 1 1 d . . . . .
N4 N 0.0923(3) 0.12625(14) 0.0630(3) 0.0467(5) Uani 1 1 d . . . . .
O1 O -0.2181(3) 0.14856(13) -0.0096(3) 0.0604(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.056(2) . ?
Ag1 C2 2.059(2) . ?
C1 N1 1.133(3) . ?
C2 N2 1.135(3) . ?
C3 N3 1.321(3) . ?
C3 N4 1.336(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(4) . ?
C4 N3 1.356(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 N4 1.323(3) . ?
C6 O1 1.335(3) . ?
C7 O1 1.439(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
Fe1 N1 2.1561(18) . ?
Fe1 N1 2.1561(18) 3_656 ?
Fe1 N2 2.1600(19) 4_665 ?
Fe1 N2 2.1600(19) 2_546 ?
Fe1 N3 2.240(2) 3_656 ?
Fe1 N3 2.240(2) . ?

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 Ag1 C2 171.74(10) . . ?
N1 C1 Ag1 173.8(2) . . ?
N2 C2 Ag1 175.2(2) . . ?
N3 C3 N4 127.4(2) . . ?
N3 C3 H3 116.3 . . ?
N4 C3 H3 116.3 . . ?
C5 C4 N3 122.9(2) . . ?
C5 C4 H4 118.5 . . ?
N3 C4 H4 118.5 . . ?
C4 C5 C6 116.5(2) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
N4 C6 O1 120.8(2) . . ?
N4 C6 C5 122.4(2) . . ?
O1 C6 C5 116.8(2) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 Fe1 N1 180.0 . 3_656 ?
N1 Fe1 N2 89.71(7) . 4_665 ?
N1 Fe1 N2 90.29(7) 3_656 4_665 ?
N1 Fe1 N2 90.29(7) . 2_546 ?
N1 Fe1 N2 89.71(7) 3_656 2_546 ?
N2 Fe1 N2 180.00(6) 4_665 2_546 ?
N1 Fe1 N3 93.50(8) . 3_656 ?
N1 Fe1 N3 86.50(8) 3_656 3_656 ?
N2 Fe1 N3 89.94(8) 4_665 3_656 ?
N2 Fe1 N3 90.06(8) 2_546 3_656 ?
N1 Fe1 N3 86.50(8) . . ?
N1 Fe1 N3 93.50(8) 3_656 . ?
N2 Fe1 N3 90.06(8) 4_665 . ?
N2 Fe1 N3 89.94(8) 2_546 . ?
N3 Fe1 N3 180.0 3_656 . ?
C1 N1 Fe1 167.3(2) . . ?
C2 N2 Fe1 173.2(2) . 2_556 ?
C3 N3 C4 115.0(2) . . ?
C3 N3 Fe1 123.33(17) . . ?
C4 N3 Fe1 119.92(17) . . ?
C6 N4 C3 115.7(2) . . ?
C6 O1 C7 118.2(2) . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_0_APEX3_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2191442'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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 Ag2 Fe N8 O2'
_chemical_formula_weight         595.91

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6006(3)
_cell_length_b                   16.5407(7)
_cell_length_c                   8.1805(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.2280(10)
_cell_angle_gamma                90
_cell_volume                     965.02(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    5265
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.777
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.61
_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            5998
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2223
_reflns_number_gt                2179
_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)+(0.0175P)²+0.5994P] 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         2223
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0394
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
Ag1 Ag 0.75619(2) 0.27656(2) 1.33301(2) 0.01564(5) Uani 1 1 d . . . . .
C1 C 0.8365(2) 0.37666(10) 1.2261(2) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.6910(2) 0.16619(10) 1.4144(2) 0.0152(3) Uani 1 1 d . . . . .
C3 C 0.7394(2) 0.40966(10) 0.6624(2) 0.0152(3) Uani 1 1 d . . . . .
H3 H 0.856702 0.397278 0.651119 0.018 Uiso 1 1 calc R U . . .
C4 C 0.5700(2) 0.48610(10) 0.7864(2) 0.0159(3) Uani 1 1 d . . . . .
H4 H 0.563046 0.527360 0.864711 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4081(2) 0.44924(10) 0.6847(2) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.289336 0.464508 0.689189 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4262(2) 0.38766(9) 0.5734(2) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.2880(3) 0.28239(11) 0.3719(2) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.339622 0.303393 0.285938 0.033 Uiso 1 1 calc R U . . .
H7B H 0.164120 0.258829 0.311659 0.033 Uiso 1 1 calc R U . . .
H7C H 0.371843 0.240779 0.442755 0.033 Uiso 1 1 calc R U . . .
Fe1 Fe 1.000000 0.500000 1.000000 0.01016(7) Uani 1 2 d S . P . .
N1 N 0.8885(2) 0.42800(8) 1.16042(18) 0.0146(3) Uani 1 1 d . . . . .
N2 N 0.63921(19) 0.10619(8) 1.45214(18) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.74083(19) 0.46575(8) 0.77937(18) 0.0139(3) Uani 1 1 d . . . . .
N4 N 0.5903(2) 0.36868(8) 0.55865(17) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.27081(17) 0.34772(7) 0.48345(16) 0.0192(2) 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
Ag1 C1 2.0611(17) . ?
Ag1 C2 2.0615(16) . ?
C1 N1 1.146(2) . ?
C2 N2 1.149(2) . ?
C3 N3 1.330(2) . ?
C3 N4 1.341(2) . ?
C3 H3 0.9500 . ?
C4 N3 1.362(2) . ?
C4 C5 1.368(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(2) . ?
C5 H5 0.9500 . ?
C6 N4 1.331(2) . ?
C6 O1 1.331(2) . ?
C7 O1 1.449(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Fe1 N1 2.1512(14) 3_767 ?
Fe1 N1 2.1512(14) . ?
Fe1 N2 2.1552(14) 4_665 ?
Fe1 N2 2.1552(14) 2_657 ?
Fe1 N3 2.2361(14) . ?
Fe1 N3 2.2361(14) 3_767 ?

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 Ag1 C2 171.10(6) . . ?
N1 C1 Ag1 174.35(14) . . ?
N2 C2 Ag1 174.24(14) . . ?
N3 C3 N4 127.07(15) . . ?
N3 C3 H3 116.5 . . ?
N4 C3 H3 116.5 . . ?
N3 C4 C5 122.34(15) . . ?
N3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 116.63(15) . . ?
C4 C5 H5 121.7 . . ?
C6 C5 H5 121.7 . . ?
N4 C6 O1 120.87(15) . . ?
N4 C6 C5 122.33(15) . . ?
O1 C6 C5 116.80(15) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 Fe1 N1 180.0 3_767 . ?
N1 Fe1 N2 91.07(5) 3_767 4_665 ?
N1 Fe1 N2 88.93(5) . 4_665 ?
N1 Fe1 N2 88.93(5) 3_767 2_657 ?
N1 Fe1 N2 91.07(5) . 2_657 ?
N2 Fe1 N2 180.0 4_665 2_657 ?
N1 Fe1 N3 94.06(5) 3_767 . ?
N1 Fe1 N3 85.94(5) . . ?
N2 Fe1 N3 89.87(5) 4_665 . ?
N2 Fe1 N3 90.13(5) 2_657 . ?
N1 Fe1 N3 85.94(5) 3_767 3_767 ?
N1 Fe1 N3 94.06(5) . 3_767 ?
N2 Fe1 N3 90.13(5) 4_665 3_767 ?
N2 Fe1 N3 89.87(5) 2_657 3_767 ?
N3 Fe1 N3 180.0 . 3_767 ?
C1 N1 Fe1 165.66(13) . . ?
C2 N2 Fe1 171.30(13) . 2_647 ?
C3 N3 C4 115.59(14) . . ?
C3 N3 Fe1 122.90(11) . . ?
C4 N3 Fe1 119.35(11) . . ?
C6 N4 C3 115.88(14) . . ?
C6 O1 C7 117.52(13) . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.072

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

data_test_0_APEX3_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2191440'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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 O2'
_chemical_formula_weight         774.10

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

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

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

_cell_length_a                   7.9046(8)
_cell_length_b                   15.6559(15)
_cell_length_c                   8.5964(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.5380(10)
_cell_angle_gamma                90
_cell_volume                     982.59(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4281
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      31.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    15.649
_shelx_estimated_absorpt_T_min   0.061
_shelx_estimated_absorpt_T_max   0.215
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            7372
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.602
_diffrn_reflns_theta_max         31.276
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2971
_reflns_number_gt                2692
_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)+(0.0152P)²+1.5411P] 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         2971
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0420
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.8451(4) 0.62674(19) 1.2187(4) 0.0137(6) Uani 1 1 d . . . . .
Au1 Au 0.76060(2) 0.72480(2) 1.31576(2) 0.01328(4) Uani 1 1 d . . . . .
Fe2 Fe 1.000000 0.500000 1.000000 0.00930(11) Uani 1 2 d S . P . .
N3 N 0.7371(3) 0.53172(17) 0.7907(3) 0.0135(5) Uani 1 1 d . . . . .
N1 N 0.8750(4) 0.38746(17) 1.0540(3) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.8988(4) 0.57367(17) 1.1574(3) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.7273(4) 0.5849(2) 0.6665(4) 0.0148(6) Uani 1 1 d . . . . .
H3 H 0.838168 0.595903 0.651405 0.018 Uiso 1 1 calc R U . . .
N4 N 0.5771(4) 0.62440(18) 0.5611(3) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.4219(4) 0.6074(2) 0.5812(4) 0.0138(6) Uani 1 1 d . . . . .
C4 C 0.5749(4) 0.5136(2) 0.8038(4) 0.0157(6) Uani 1 1 d . . . . .
H4 H 0.574440 0.474364 0.888006 0.019 Uiso 1 1 calc R U . . .
C5 C 0.4122(4) 0.5492(2) 0.7013(4) 0.0156(6) Uani 1 1 d . . . . .
H5 H 0.299636 0.535352 0.710958 0.019 Uiso 1 1 calc R U . . .
O1 O 0.2675(3) 0.64681(15) 0.4864(3) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.8218(4) 0.3275(2) 1.0972(4) 0.0144(6) Uani 1 1 d . . . . .
C7 C 0.2805(5) 0.7112(2) 0.3707(5) 0.0226(7) Uani 1 1 d . . . . .
H7A H 0.366223 0.755895 0.433821 0.034 Uiso 1 1 calc R U . . .
H7B H 0.159473 0.736443 0.310264 0.034 Uiso 1 1 calc R U . . .
H7C H 0.324668 0.684968 0.289848 0.034 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
C2 N2 1.149(4) . ?
C2 Au1 1.981(3) . ?
Au1 C1 1.986(3) 2_657 ?
Fe2 N2 2.152(3) 3_767 ?
Fe2 N2 2.152(3) . ?
Fe2 N1 2.156(3) 3_767 ?
Fe2 N1 2.156(3) . ?
Fe2 N3 2.221(3) 3_767 ?
Fe2 N3 2.221(3) . ?
N3 C3 1.332(4) . ?
N3 C4 1.360(4) . ?
N1 C1 1.146(4) . ?
C3 N4 1.337(4) . ?
C3 H3 0.9500 . ?
N4 C6 1.330(4) . ?
C6 O1 1.331(4) . ?
C6 C5 1.400(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
O1 C7 1.447(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C2 Au1 175.5(3) . . ?
C2 Au1 C1 176.57(12) . 2_657 ?
N2 Fe2 N2 180.00(12) 3_767 . ?
N2 Fe2 N1 89.49(10) 3_767 3_767 ?
N2 Fe2 N1 90.51(10) . 3_767 ?
N2 Fe2 N1 90.51(10) 3_767 . ?
N2 Fe2 N1 89.49(10) . . ?
N1 Fe2 N1 180.0 3_767 . ?
N2 Fe2 N3 86.08(10) 3_767 3_767 ?
N2 Fe2 N3 93.92(10) . 3_767 ?
N1 Fe2 N3 89.63(10) 3_767 3_767 ?
N1 Fe2 N3 90.37(10) . 3_767 ?
N2 Fe2 N3 93.92(10) 3_767 . ?
N2 Fe2 N3 86.08(10) . . ?
N1 Fe2 N3 90.37(10) 3_767 . ?
N1 Fe2 N3 89.63(10) . . ?
N3 Fe2 N3 180.0 3_767 . ?
C3 N3 C4 115.4(3) . . ?
C3 N3 Fe2 122.5(2) . . ?
C4 N3 Fe2 120.4(2) . . ?
C1 N1 Fe2 173.6(3) . . ?
C2 N2 Fe2 165.4(3) . . ?
N3 C3 N4 126.6(3) . . ?
N3 C3 H3 116.7 . . ?
N4 C3 H3 116.7 . . ?
C6 N4 C3 116.3(3) . . ?
N4 C6 O1 120.1(3) . . ?
N4 C6 C5 122.7(3) . . ?
O1 C6 C5 117.2(3) . . ?
N3 C4 C5 123.0(3) . . ?
N3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C6 115.9(3) . . ?
C4 C5 H5 122.1 . . ?
C6 C5 H5 122.1 . . ?
C6 O1 C7 117.0(3) . . ?
N1 C1 Au1 176.9(3) . 2_647 ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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 2191443'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C61 H54 Ag8 Fe4 N34 O9'
_chemical_formula_weight         2493.74

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.7353(17)
_cell_length_b                   28.498(3)
_cell_length_c                   21.353(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.685(2)
_cell_angle_gamma                90
_cell_volume                     8957.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5779
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      25.17

_exptl_crystal_description       Block
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             4840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.399
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.553
_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  0.39
_exptl_absorpt_correction_T_max  0.55
_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            16355
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.245
_diffrn_reflns_theta_max         25.438
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16355
_reflns_number_gt                10929
_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+0.7560P] 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         16355
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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
Ag1 Ag 1.25241(6) 0.62653(3) 0.85921(5) 0.0564(3) Uani 1 1 d . . . . .
Ag2 Ag 0.75586(6) 0.37293(3) 0.61052(5) 0.0544(3) Uani 1 1 d . . . . .
Ag3 Ag 0.72352(6) 0.62739(2) 0.65165(5) 0.0498(2) Uani 1 1 d . . . . .
Ag4 Ag 0.24383(5) 0.12586(2) 0.36083(5) 0.0479(3) Uani 1 1 d . . . . .
Ag5 Ag 0.75703(5) 0.12094(2) 0.49637(5) 0.0464(2) Uani 1 1 d . . . . .
Ag6 Ag 0.26017(5) 0.12799(2) 0.51048(5) 0.0459(2) Uani 1 1 d . . . . .
Ag7 Ag 0.24041(6) 0.37512(2) 0.47931(6) 0.0526(3) Uani 1 1 d . . . . .
Ag8 Ag 0.72904(6) 0.37704(2) 0.45686(6) 0.0529(3) Uani 1 1 d . . . . .
C1 C 1.1425(7) 0.5825(3) 0.8172(6) 0.052(3) Uani 1 1 d . . . . .
C2 C 1.3609(7) 0.6704(3) 0.9025(6) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.8535(7) 0.4212(3) 0.6599(6) 0.043(3) Uani 1 1 d . . . . .
C4 C 0.6565(7) 0.3229(3) 0.5691(6) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.8332(6) 0.5808(3) 0.6910(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.6264(6) 0.6769(3) 0.6004(6) 0.040(3) Uani 1 1 d . . . . .
C7 C 0.3443(6) 0.1721(3) 0.4146(5) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.1460(6) 0.0768(3) 0.3103(6) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.6590(6) 0.0752(3) 0.5015(6) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.8495(6) 0.1688(3) 0.4881(6) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.3639(6) 0.0806(3) 0.5209(6) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.1513(6) 0.1733(3) 0.4941(5) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.1312(6) 0.3316(3) 0.4652(6) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.3480(6) 0.4203(3) 0.4972(6) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.6416(6) 0.4245(3) 0.4723(5) 0.041(3) Uani 1 1 d . . . . .
C16 C 0.8259(6) 0.3291(3) 0.4557(5) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.9290(7) 0.5228(4) 0.8677(6) 0.054(3) Uani 1 1 d . . . . .
H17 H 0.937756 0.553187 0.855433 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9370(7) 0.4457(3) 0.8516(6) 0.049(3) Uani 1 1 d . . . . .
H18 H 0.949101 0.420541 0.828379 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9112(7) 0.4369(3) 0.9044(7) 0.058(4) Uani 1 1 d . . . . .
H19 H 0.905957 0.406343 0.918062 0.070 Uiso 1 1 calc R U . . .
C20 C 0.8929(6) 0.4755(4) 0.9377(6) 0.043(3) Uani 1 1 d . . . . .
C21 C 0.8444(7) 0.5074(4) 1.0237(6) 0.059(3) Uani 1 1 d . . . . .
H21A H 0.891004 0.530750 1.031981 0.088 Uiso 1 1 calc R U . . .
H21B H 0.839859 0.497590 1.065446 0.088 Uiso 1 1 calc R U . . .
H21C H 0.787331 0.520337 0.995585 0.088 Uiso 1 1 calc R U . . .
C22 C 1.0676(7) 0.4839(4) 0.6314(6) 0.054(3) Uani 1 1 d . . . . .
H22 H 1.066018 0.453799 0.647856 0.065 Uiso 1 1 calc R U . . .
C23 C 1.0356(7) 0.5596(3) 0.6325(7) 0.055(3) Uani 1 1 d . . . A 1
H23 H 1.013757 0.584907 0.649778 0.066 Uiso 1 1 calc R U . A 1
C24 C 1.0648(7) 0.5673(3) 0.5815(7) 0.059(4) Uani 1 1 d . . . A 1
H24 H 1.062307 0.596934 0.562543 0.070 Uiso 1 1 calc R U . A 1
C25 C 1.0980(7) 0.5296(4) 0.5590(7) 0.053(3) Uani 1 1 d . . . . .
C26 C 1.1694(8) 0.4984(4) 0.4882(7) 0.075(4) Uani 1 1 d . . . B 1
H26A H 1.232752 0.497146 0.515193 0.113 Uiso 1 1 calc R U . B 1
H26B H 1.162752 0.502001 0.442025 0.113 Uiso 1 1 calc R U . B 1
H26C H 1.140276 0.469939 0.493785 0.113 Uiso 1 1 calc R U . B 1
C27 C 0.4791(6) 0.2675(4) 0.6333(6) 0.059(3) Uani 1 1 d . . . C 1
H27 H 0.542039 0.269074 0.646583 0.070 Uiso 1 1 calc R U . C 1
C28 C 0.3416(7) 0.2596(3) 0.5493(6) 0.052(3) Uani 1 1 d . . . C 1
H28 H 0.306698 0.255201 0.504409 0.063 Uiso 1 1 calc R U . C 1
C29 C 0.2986(7) 0.2653(4) 0.5938(6) 0.059(3) Uani 1 1 d . . . C 1
H29 H 0.235538 0.265324 0.580104 0.071 Uiso 1 1 calc R U . C 1
C30 C 0.3521(8) 0.2712(4) 0.6602(7) 0.056(3) Uani 1 1 d . . . C 1
C31 C 0.3696(9) 0.2804(7) 0.7748(8) 0.120(6) Uani 1 1 d . . . D 1
H31A H 0.418588 0.258208 0.784580 0.180 Uiso 1 1 calc R U . D 1
H31B H 0.334300 0.273835 0.802370 0.180 Uiso 1 1 calc R U . D 1
H31C H 0.393920 0.311558 0.783743 0.180 Uiso 1 1 calc R U . D 1
C32 C 0.5753(6) 0.1843(3) 0.4067(6) 0.046(3) Uani 1 1 d . . . E 1
H32 H 0.550634 0.161262 0.426082 0.055 Uiso 1 1 calc R U . E 1
C33 C 0.6098(7) 0.2597(4) 0.3974(7) 0.058(3) Uani 1 1 d . . . E 1
H33 H 0.609073 0.291077 0.409297 0.069 Uiso 1 1 calc R U . E 1
C34 C 0.6475(9) 0.2488(4) 0.3521(8) 0.076(4) Uani 1 1 d . . . E 1
H34 H 0.674583 0.271541 0.334039 0.091 Uiso 1 1 calc R U . E 1
C35 C 0.6444(8) 0.2029(5) 0.3335(7) 0.066(4) Uani 1 1 d . . . E 1
C36 C 0.6752(12) 0.1460(5) 0.2671(10) 0.146(8) Uani 1 1 d . . . F 1
H36A H 0.720369 0.127800 0.300415 0.219 Uiso 1 1 calc R U . F 1
H36B H 0.685787 0.144341 0.225578 0.219 Uiso 1 1 calc R U . F 1
H36C H 0.615985 0.133660 0.260991 0.219 Uiso 1 1 calc R U . F 1
C37 C 1.0618(7) 0.2324(4) 0.6232(8) 0.056(4) Uani 1 1 d . . . G 1
H37 H 1.053473 0.202304 0.605187 0.067 Uiso 1 1 calc R U . G 1
C38 C 1.0501(7) 0.3096(3) 0.6051(6) 0.051(3) Uani 1 1 d . . . H 1
H38 H 1.034670 0.334920 0.575715 0.061 Uiso 1 1 calc R U . H 1
C39 C 1.0830(8) 0.3176(4) 0.6714(6) 0.056(3) Uani 1 1 d . . . H 1
H39 H 1.090930 0.347970 0.688353 0.067 Uiso 1 1 calc R U . H 1
C40 C 1.1047(7) 0.2790(4) 0.7138(6) 0.048(3) Uani 1 1 d . . . H 1
C41 C 1.1533(9) 0.2458(4) 0.8260(8) 0.083(4) Uani 1 1 d . . . I 1
H41A H 1.096649 0.232877 0.825340 0.124 Uiso 1 1 calc R U . I 1
H41B H 1.188250 0.255914 0.870557 0.124 Uiso 1 1 calc R U . I 1
H41C H 1.186550 0.222306 0.812004 0.124 Uiso 1 1 calc R U . I 1
C42 C 0.9001(7) 0.2697(4) 0.3168(7) 0.048(3) Uani 1 1 d . . . J 1
H42 H 0.890039 0.298595 0.333188 0.058 Uiso 1 1 calc R U . J 1
C43 C 0.9447(7) 0.1949(4) 0.3364(7) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.967276 0.169984 0.365705 0.068 Uiso 1 1 calc R U . . .
C44 C 0.9228(7) 0.1877(4) 0.2694(6) 0.057(3) Uani 1 1 d . . . . .
H44 H 0.931246 0.158743 0.252438 0.068 Uiso 1 1 calc R U . . .
C45 C 0.8873(6) 0.2257(3) 0.2276(6) 0.044(3) Uani 1 1 d . . . . .
C46 C 0.8324(8) 0.2557(3) 0.1183(7) 0.062(3) Uani 1 1 d . . . . .
H46A H 0.770994 0.261084 0.115477 0.092 Uiso 1 1 calc R U . . .
H46B H 0.833331 0.248648 0.074540 0.092 Uiso 1 1 calc R U . . .
H46C H 0.868183 0.283212 0.135428 0.092 Uiso 1 1 calc R U . . .
C47 C 0.5191(6) 0.4900(3) 0.6504(5) 0.044(3) Uani 1 1 d . . . . .
H47 H 0.456128 0.491601 0.630883 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6568(6) 0.4912(3) 0.6384(6) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.692696 0.492978 0.611991 0.058 Uiso 1 1 calc R U . . .
C49 C 0.6965(6) 0.4880(4) 0.7053(6) 0.056(3) Uani 1 1 d . . . . .
H49 H 0.759489 0.486929 0.725125 0.067 Uiso 1 1 calc R U . . .
C50 C 0.6431(7) 0.4863(4) 0.7439(6) 0.043(3) Uani 1 1 d . . . . .
C51 C 0.6261(9) 0.4837(6) 0.8494(7) 0.112(6) Uani 1 1 d . . . . .
H51A H 0.590929 0.512032 0.842483 0.168 Uiso 1 1 calc R U . . .
H51B H 0.662963 0.480955 0.895928 0.168 Uiso 1 1 calc R U . . .
H51C H 0.586126 0.457207 0.836184 0.168 Uiso 1 1 calc R U . . .
C52 C 0.5794(6) -0.0565(4) 0.6341(6) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.557255 -0.080805 0.603642 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6043(8) 0.0200(4) 0.6559(8) 0.067(4) Uani 1 1 d . . . . .
H53 H 0.599663 0.050998 0.641375 0.080 Uiso 1 1 calc R U . . .
C54 C 0.6445(9) 0.0126(5) 0.7215(8) 0.084(5) Uani 1 1 d . . . . .
H54 H 0.667793 0.036749 0.751970 0.101 Uiso 1 1 calc R U . . .
C55 C 0.6487(8) -0.0336(5) 0.7403(7) 0.063(3) Uani 1 1 d . . . . .
C56 C 0.6974(12) -0.0888(6) 0.8261(9) 0.153(8) Uani 1 1 d . . . . .
H56A H 0.638561 -0.101732 0.819713 0.229 Uiso 1 1 calc R U . . .
H56B H 0.734594 -0.090446 0.872638 0.229 Uiso 1 1 calc R U . . .
H56C H 0.725405 -0.106474 0.800300 0.229 Uiso 1 1 calc R U . . .
C57 C 0.4980(12) 0.3831(4) 0.3167(8) 0.091(4) Uani 1 1 d . . . . .
H57 H 0.500024 0.392400 0.358962 0.110 Uiso 1 1 calc R U . . .
C58 C 0.5750(14) 0.3629(7) 0.2535(13) 0.118(7) Uani 1 1 d . . . . .
H58 H 0.630042 0.357521 0.247622 0.141 Uiso 1 1 calc R U . . .
C59 C 0.4975(15) 0.3576(5) 0.2000(11) 0.116(7) Uani 1 1 d . . . . .
H59 H 0.498216 0.348508 0.158321 0.139 Uiso 1 1 calc R U . . .
C60 C 0.4142(13) 0.3667(6) 0.2111(9) 0.094(6) Uani 1 1 d . . . . .
C61 C 0.2478(13) 0.3739(7) 0.1771(11) 0.180(10) Uani 1 1 d . . . . .
H61A H 0.249164 0.357839 0.216965 0.270 Uiso 1 1 calc R U . . .
H61B H 0.195055 0.364333 0.140243 0.270 Uiso 1 1 calc R U . . .
H61C H 0.245551 0.407154 0.183588 0.270 Uiso 1 1 calc R U . . .
Fe1 Fe 0.99266(7) 0.50332(4) 0.74604(7) 0.0299(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50285(8) 0.24554(4) 0.49715(7) 0.0268(3) Uani 1 1 d . . . . .
Fe3 Fe 0.98618(8) 0.25075(4) 0.47081(8) 0.0293(3) Uani 1 1 d . . . . .
Fe4 Fe 0.500000 0.500000 0.500000 0.0231(4) Uani 1 2 d S . P . .
Fe5 Fe 0.500000 0.000000 0.500000 0.0271(4) Uani 1 2 d S . P . .
N1 N 1.0861(5) 0.5562(3) 0.7983(5) 0.046(2) Uani 1 1 d . . . . .
N2 N 1.4173(5) 0.6939(3) 0.9344(5) 0.044(2) Uani 1 1 d . . . . .
N3 N 0.9032(5) 0.4492(2) 0.6893(5) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.6033(5) 0.2962(3) 0.5447(5) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.8882(5) 0.5553(2) 0.7086(5) 0.040(2) Uani 1 1 d . . . . .
N6 N 0.5767(5) 0.7031(3) 0.5699(5) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.4009(5) 0.1956(3) 0.4464(4) 0.037(2) Uani 1 1 d . . . . .
N8 N 0.0943(5) 0.0496(3) 0.2859(5) 0.044(2) Uani 1 1 d . . . . .
N9 N 0.6022(5) 0.0504(2) 0.5023(5) 0.039(2) Uani 1 1 d . . . . .
N10 N 0.8993(5) 0.1959(2) 0.4823(5) 0.040(2) Uani 1 1 d . . . . .
N11 N 0.4171(5) 0.0537(2) 0.5216(5) 0.039(2) Uani 1 1 d . . . . .
N12 N 0.0936(5) 0.1997(3) 0.4846(5) 0.040(2) Uani 1 1 d . . . . .
N13 N 0.0751(5) 0.3057(2) 0.4607(5) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.4033(5) 0.4467(3) 0.5014(4) 0.037(2) Uani 1 1 d . . . . .
N15 N 0.5912(5) 0.4501(2) 0.4825(5) 0.038(2) Uani 1 1 d . . . . .
N16 N 0.8808(5) 0.3024(2) 0.4577(5) 0.040(2) Uani 1 1 d . . . . .
N17 N 0.9460(5) 0.4898(3) 0.8311(5) 0.041(2) Uani 1 1 d . . . . .
N18 N 0.9010(5) 0.5197(3) 0.9199(5) 0.047(2) Uani 1 1 d . . . . .
N19 N 1.0365(5) 0.5171(3) 0.6600(5) 0.041(2) Uani 1 1 d . . . . .
N20 N 1.1008(5) 0.4869(3) 0.5827(5) 0.051(2) Uani 1 1 d . . . . .
N21 N 0.4324(5) 0.2599(2) 0.5675(4) 0.0333(19) Uani 1 1 d . . . . .
N22 N 0.4436(5) 0.2729(4) 0.6801(5) 0.063(3) Uani 1 1 d . . . C 1
N23 N 0.5728(5) 0.2278(3) 0.4268(5) 0.043(2) Uani 1 1 d . . . . .
N24 N 0.6103(6) 0.1700(3) 0.3605(5) 0.056(3) Uani 1 1 d . . . E 1
N25 N 1.0392(5) 0.2662(2) 0.5811(5) 0.039(2) Uani 1 1 d . . . . .
N26 N 1.0966(6) 0.2350(3) 0.6915(5) 0.051(2) Uani 1 1 d . . . . .
N27 N 0.9346(5) 0.2373(3) 0.3614(5) 0.038(2) Uani 1 1 d . . . . .
N28 N 0.8775(6) 0.2667(3) 0.2513(6) 0.053(2) Uani 1 1 d . . . . .
N29 N 0.5648(4) 0.4918(2) 0.6090(4) 0.0354(19) Uani 1 1 d . . . . .
N30 N 0.5528(6) 0.4861(3) 0.7166(5) 0.057(3) Uani 1 1 d . . . . .
N31 N 0.5698(5) -0.0131(3) 0.6090(5) 0.043(2) Uani 1 1 d . . . . .
N32 N 0.6171(6) -0.0686(3) 0.6980(5) 0.058(3) Uani 1 1 d . . . . .
N33 N 0.5768(10) 0.3748(5) 0.3112(10) 0.113(6) Uani 1 1 d . . . . .
N34 N 0.4139(8) 0.3801(4) 0.2696(7) 0.076(3) Uani 1 1 d . . . . .
O1 O 0.8665(5) 0.4679(3) 0.9912(5) 0.064(2) Uani 1 1 d . . . . .
O2 O 1.1283(5) 0.5374(3) 0.5085(5) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.3127(5) 0.2765(4) 0.7053(5) 0.084(3) Uani 1 1 d . . . . .
O4 O 0.6801(7) 0.1921(4) 0.2878(6) 0.104(4) Uani 1 1 d . . . . .
O5 O 1.1358(5) 0.2856(3) 0.7807(5) 0.068(2) Uani 1 1 d . . . . .
O6 O 0.8696(5) 0.2168(3) 0.1622(4) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.6837(5) 0.4852(3) 0.8099(4) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.6881(7) -0.0419(4) 0.8051(6) 0.119(4) Uani 1 1 d . . . . .
O9 O 0.3333(9) 0.3618(4) 0.1620(6) 0.122(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
Ag1 C2 2.055(10) . ?
Ag1 C1 2.066(10) . ?
Ag1 Ag5 3.1434(14) 2_756 ?
Ag2 C3 2.053(10) . ?
Ag2 C4 2.069(9) . ?
Ag2 Ag8 3.1589(16) . ?
Ag3 C6 2.083(9) . ?
Ag3 C5 2.103(9) . ?
Ag3 Ag7 3.0446(15) 3_666 ?
Ag4 C7 2.066(10) . ?
Ag4 C8 2.078(10) . ?
Ag4 Ag6 3.1146(13) . ?
Ag5 C10 2.047(8) . ?
Ag5 C9 2.051(8) . ?
Ag6 C11 2.070(9) . ?
Ag6 C12 2.074(9) . ?
Ag7 C14 2.052(8) . ?
Ag7 C13 2.054(8) . ?
Ag8 C15 2.036(9) . ?
Ag8 C16 2.054(8) . ?
C1 N1 1.123(11) . ?
C2 N2 1.127(11) . ?
C3 N3 1.140(11) . ?
C4 N4 1.115(11) . ?
C5 N5 1.090(10) . ?
C6 N6 1.111(11) . ?
C7 N7 1.130(11) . ?
C8 N8 1.110(11) . ?
C9 N9 1.146(10) . ?
C10 N10 1.138(10) . ?
C11 N11 1.129(10) . ?
C12 N12 1.141(10) . ?
C13 N13 1.127(10) . ?
C14 N14 1.131(10) . ?
C15 N15 1.155(10) . ?
C16 N16 1.139(10) . ?
C17 N17 1.309(13) . ?
C17 N18 1.339(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(16) . ?
C18 N17 1.353(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(14) . ?
C19 H19 0.9300 . ?
C20 N18 1.335(12) . ?
C20 O1 1.364(13) . ?
C21 O1 1.428(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N19 1.312(13) . ?
C22 N20 1.321(14) . ?
C22 H22 0.9300 . ?
C23 N19 1.342(12) . ?
C23 C24 1.342(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.357(14) . ?
C24 H24 0.9300 . ?
C25 N20 1.312(13) . ?
C25 O2 1.342(14) . ?
C26 O2 1.426(13) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N22 1.315(15) . ?
C27 N21 1.352(14) . ?
C27 H27 0.9300 . ?
C28 N21 1.342(12) . ?
C28 C29 1.357(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(17) . ?
C29 H29 0.9300 . ?
C30 O3 1.325(14) . ?
C30 N22 1.350(13) . ?
C31 O3 1.442(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N23 1.317(12) . ?
C32 N24 1.352(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.338(18) . ?
C33 N23 1.350(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(15) . ?
C34 H34 0.9300 . ?
C35 N24 1.311(14) . ?
C35 O4 1.322(15) . ?
C36 O4 1.382(15) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N25 1.281(15) . ?
C37 N26 1.366(17) . ?
C37 H37 0.9300 . ?
C38 N25 1.328(12) . ?
C38 C39 1.343(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(15) . ?
C39 H39 0.9300 . ?
C40 N26 1.329(14) . ?
C40 O5 1.349(14) . ?
C41 O5 1.453(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N27 1.299(13) . ?
C42 N28 1.320(15) . ?
C42 H42 0.9300 . ?
C43 N27 1.352(13) . ?
C43 C44 1.364(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(14) . ?
C44 H44 0.9300 . ?
C45 N28 1.302(13) . ?
C45 O6 1.347(14) . ?
C46 O6 1.435(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N29 1.324(12) . ?
C47 N30 1.328(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.344(15) . ?
C48 N29 1.359(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.371(14) . ?
C49 H49 0.9300 . ?
C50 O7 1.327(13) . ?
C50 N30 1.331(12) . ?
C51 O7 1.440(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N32 1.326(14) . ?
C52 N31 1.334(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.334(19) . ?
C53 N31 1.344(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(17) . ?
C54 H54 0.9300 . ?
C55 N32 1.321(15) . ?
C55 O8 1.323(16) . ?
C56 O8 1.400(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 N33 1.308(18) . ?
C57 N34 1.352(18) . ?
C57 H57 0.9300 . ?
C58 N33 1.27(2) . ?
C58 C59 1.35(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.44(2) . ?
C59 H59 0.9300 . ?
C60 N34 1.31(2) . ?
C60 O9 1.340(18) . ?
C61 O9 1.528(19) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Fe1 N1 2.126(8) . ?
Fe1 N8 2.145(8) 4_666 ?
Fe1 N5 2.147(7) . ?
Fe1 N3 2.149(7) . ?
Fe1 N19 2.214(9) . ?
Fe1 N17 2.219(10) . ?
Fe2 N4 2.117(8) . ?
Fe2 N6 2.119(8) 3_666 ?
Fe2 N7 2.132(7) . ?
Fe2 N2 2.141(8) 2_746 ?
Fe2 N21 2.197(8) . ?
Fe2 N23 2.211(9) . ?
Fe3 N10 2.147(7) . ?
Fe3 N16 2.161(7) . ?
Fe3 N13 2.161(7) 1_655 ?
Fe3 N12 2.170(7) 1_655 ?
Fe3 N27 2.220(9) . ?
Fe3 N25 2.246(10) . ?
Fe4 N15 2.145(7) 3_666 ?
Fe4 N15 2.145(7) . ?
Fe4 N14 2.157(7) . ?
Fe4 N14 2.157(7) 3_666 ?
Fe4 N29 2.199(9) 3_666 ?
Fe4 N29 2.199(9) . ?
Fe5 N9 2.143(7) 3_656 ?
Fe5 N9 2.143(7) . ?
Fe5 N11 2.165(7) . ?
Fe5 N11 2.165(7) 3_656 ?
Fe5 N31 2.227(10) . ?
Fe5 N31 2.228(10) 3_656 ?

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 Ag1 C1 178.9(5) . . ?
C2 Ag1 Ag5 84.8(3) . 2_756 ?
C1 Ag1 Ag5 94.2(4) . 2_756 ?
C3 Ag2 C4 174.8(4) . . ?
C3 Ag2 Ag8 108.1(3) . . ?
C4 Ag2 Ag8 77.2(3) . . ?
C6 Ag3 C5 169.5(4) . . ?
C6 Ag3 Ag7 82.8(3) . 3_666 ?
C5 Ag3 Ag7 87.6(3) . 3_666 ?
C7 Ag4 C8 177.1(4) . . ?
C7 Ag4 Ag6 69.4(3) . . ?
C8 Ag4 Ag6 108.9(3) . . ?
C10 Ag5 C9 177.0(4) . . ?
C10 Ag5 Ag1 109.4(3) . 2_746 ?
C9 Ag5 Ag1 71.5(3) . 2_746 ?
C11 Ag6 C12 176.2(4) . . ?
C11 Ag6 Ag4 82.7(3) . . ?
C12 Ag6 Ag4 94.3(3) . . ?
C14 Ag7 C13 177.1(4) . . ?
C14 Ag7 Ag3 77.1(3) . 3_666 ?
C13 Ag7 Ag3 105.6(3) . 3_666 ?
C15 Ag8 C16 171.9(4) . . ?
C15 Ag8 Ag2 72.9(3) . . ?
C16 Ag8 Ag2 99.2(3) . . ?
N1 C1 Ag1 174.6(11) . . ?
N2 C2 Ag1 170.0(10) . . ?
N3 C3 Ag2 174.9(9) . . ?
N4 C4 Ag2 177.6(11) . . ?
N5 C5 Ag3 176.4(10) . . ?
N6 C6 Ag3 175.5(10) . . ?
N7 C7 Ag4 176.5(9) . . ?
N8 C8 Ag4 177.0(11) . . ?
N9 C9 Ag5 177.6(10) . . ?
N10 C10 Ag5 178.4(10) . . ?
N11 C11 Ag6 174.7(11) . . ?
N12 C12 Ag6 177.2(8) . . ?
N13 C13 Ag7 175.3(10) . . ?
N14 C14 Ag7 173.8(11) . . ?
N15 C15 Ag8 177.5(9) . . ?
N16 C16 Ag8 177.3(10) . . ?
N17 C17 N18 130.4(11) . . ?
N17 C17 H17 114.8 . . ?
N18 C17 H17 114.8 . . ?
C19 C18 N17 122.8(10) . . ?
C19 C18 H18 118.6 . . ?
N17 C18 H18 118.6 . . ?
C18 C19 C20 117.0(10) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
N18 C20 O1 118.4(10) . . ?
N18 C20 C19 122.9(10) . . ?
O1 C20 C19 118.7(10) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N19 C22 N20 129.5(11) . . ?
N19 C22 H22 115.3 . . ?
N20 C22 H22 115.3 . . ?
N19 C23 C24 123.4(10) . . ?
N19 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 116.2(10) . . ?
C23 C24 H24 121.9 . . ?
C25 C24 H24 121.9 . . ?
N20 C25 O2 119.4(10) . . ?
N20 C25 C24 124.3(11) . . ?
O2 C25 C24 116.3(10) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N22 C27 N21 125.9(9) . . ?
N22 C27 H27 117.0 . . ?
N21 C27 H27 117.0 . . ?
N21 C28 C29 122.7(11) . . ?
N21 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C30 117.3(9) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
O3 C30 N22 119.2(12) . . ?
O3 C30 C29 119.2(10) . . ?
N22 C30 C29 121.6(12) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N23 C32 N24 126.0(10) . . ?
N23 C32 H32 117.0 . . ?
N24 C32 H32 117.0 . . ?
C34 C33 N23 123.7(11) . . ?
C34 C33 H33 118.2 . . ?
N23 C33 H33 118.2 . . ?
C33 C34 C35 117.0(11) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 H34 121.5 . . ?
N24 C35 O4 120.3(12) . . ?
N24 C35 C34 122.5(13) . . ?
O4 C35 C34 117.1(13) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N25 C37 N26 128.0(10) . . ?
N25 C37 H37 116.0 . . ?
N26 C37 H37 116.0 . . ?
N25 C38 C39 120.9(11) . . ?
N25 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 117.9(10) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
N26 C40 O5 117.7(11) . . ?
N26 C40 C39 122.8(11) . . ?
O5 C40 C39 119.5(11) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N27 C42 N28 128.1(10) . . ?
N27 C42 H42 116.0 . . ?
N28 C42 H42 116.0 . . ?
N27 C43 C44 121.8(11) . . ?
N27 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 116.9(11) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?
N28 C45 O6 124.2(11) . . ?
N28 C45 C44 121.7(12) . . ?
O6 C45 C44 114.0(10) . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N29 C47 N30 127.4(9) . . ?
N29 C47 H47 116.3 . . ?
N30 C47 H47 116.3 . . ?
C49 C48 N29 120.7(10) . . ?
C49 C48 H48 119.6 . . ?
N29 C48 H48 119.6 . . ?
C48 C49 C50 119.2(9) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
O7 C50 N30 120.3(10) . . ?
O7 C50 C49 118.2(10) . . ?
N30 C50 C49 121.6(10) . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N32 C52 N31 126.9(11) . . ?
N32 C52 H52 116.6 . . ?
N31 C52 H52 116.6 . . ?
C54 C53 N31 125.9(12) . . ?
C54 C53 H53 117.0 . . ?
N31 C53 H53 117.0 . . ?
C53 C54 C55 114.7(13) . . ?
C53 C54 H54 122.7 . . ?
C55 C54 H54 122.7 . . ?
N32 C55 O8 120.2(12) . . ?
N32 C55 C54 123.9(13) . . ?
O8 C55 C54 115.9(14) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N33 C57 N34 129.1(16) . . ?
N33 C57 H57 115.5 . . ?
N34 C57 H57 115.5 . . ?
N33 C58 C59 124(2) . . ?
N33 C58 H58 118.2 . . ?
C59 C58 H58 118.2 . . ?
C58 C59 C60 116.3(18) . . ?
C58 C59 H59 121.8 . . ?
C60 C59 H59 121.8 . . ?
N34 C60 O9 117.0(19) . . ?
N34 C60 C59 121.4(16) . . ?
O9 C60 C59 121.5(19) . . ?
O9 C61 H61A 109.5 . . ?
O9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N1 Fe1 N8 90.6(3) . 4_666 ?
N1 Fe1 N5 90.1(3) . . ?
N8 Fe1 N5 177.7(3) 4_666 . ?
N1 Fe1 N3 176.4(3) . . ?
N8 Fe1 N3 88.1(3) 4_666 . ?
N5 Fe1 N3 91.3(3) . . ?
N1 Fe1 N19 87.1(3) . . ?
N8 Fe1 N19 92.7(3) 4_666 . ?
N5 Fe1 N19 89.4(3) . . ?
N3 Fe1 N19 89.7(3) . . ?
N1 Fe1 N17 93.5(3) . . ?
N8 Fe1 N17 88.2(3) 4_666 . ?
N5 Fe1 N17 89.6(3) . . ?
N3 Fe1 N17 89.8(3) . . ?
N19 Fe1 N17 178.9(3) . . ?
N4 Fe2 N6 90.9(3) . 3_666 ?
N4 Fe2 N7 178.2(3) . . ?
N6 Fe2 N7 87.7(3) 3_666 . ?
N4 Fe2 N2 89.0(3) . 2_746 ?
N6 Fe2 N2 179.4(4) 3_666 2_746 ?
N7 Fe2 N2 92.5(3) . 2_746 ?
N4 Fe2 N21 90.9(3) . . ?
N6 Fe2 N21 90.7(3) 3_666 . ?
N7 Fe2 N21 90.1(3) . . ?
N2 Fe2 N21 88.7(3) 2_746 . ?
N4 Fe2 N23 90.9(3) . . ?
N6 Fe2 N23 91.0(3) 3_666 . ?
N7 Fe2 N23 88.1(3) . . ?
N2 Fe2 N23 89.6(3) 2_746 . ?
N21 Fe2 N23 177.5(3) . . ?
N10 Fe3 N16 91.2(3) . . ?
N10 Fe3 N13 179.1(4) . 1_655 ?
N16 Fe3 N13 89.3(3) . 1_655 ?
N10 Fe3 N12 89.6(3) . 1_655 ?
N16 Fe3 N12 179.1(3) . 1_655 ?
N13 Fe3 N12 89.9(3) 1_655 1_655 ?
N10 Fe3 N27 89.0(3) . . ?
N16 Fe3 N27 90.2(3) . . ?
N13 Fe3 N27 91.7(3) 1_655 . ?
N12 Fe3 N27 90.3(3) 1_655 . ?
N10 Fe3 N25 92.2(3) . . ?
N16 Fe3 N25 89.2(3) . . ?
N13 Fe3 N25 87.0(3) 1_655 . ?
N12 Fe3 N25 90.3(3) 1_655 . ?
N27 Fe3 N25 178.6(3) . . ?
N15 Fe4 N15 180.0 3_666 . ?
N15 Fe4 N14 86.8(3) 3_666 . ?
N15 Fe4 N14 93.2(3) . . ?
N15 Fe4 N14 93.2(3) 3_666 3_666 ?
N15 Fe4 N14 86.8(3) . 3_666 ?
N14 Fe4 N14 180.0 . 3_666 ?
N15 Fe4 N29 91.5(3) 3_666 3_666 ?
N15 Fe4 N29 88.5(3) . 3_666 ?
N14 Fe4 N29 91.3(3) . 3_666 ?
N14 Fe4 N29 88.7(3) 3_666 3_666 ?
N15 Fe4 N29 88.5(3) 3_666 . ?
N15 Fe4 N29 91.5(3) . . ?
N14 Fe4 N29 88.7(3) . . ?
N14 Fe4 N29 91.3(3) 3_666 . ?
N29 Fe4 N29 180.0(4) 3_666 . ?
N9 Fe5 N9 180.0 3_656 . ?
N9 Fe5 N11 88.5(3) 3_656 . ?
N9 Fe5 N11 91.4(3) . . ?
N9 Fe5 N11 91.5(3) 3_656 3_656 ?
N9 Fe5 N11 88.6(3) . 3_656 ?
N11 Fe5 N11 180.0(4) . 3_656 ?
N9 Fe5 N31 90.0(3) 3_656 . ?
N9 Fe5 N31 90.0(3) . . ?
N11 Fe5 N31 90.4(3) . . ?
N11 Fe5 N31 89.6(3) 3_656 . ?
N9 Fe5 N31 90.0(3) 3_656 3_656 ?
N9 Fe5 N31 90.0(3) . 3_656 ?
N11 Fe5 N31 89.6(3) . 3_656 ?
N11 Fe5 N31 90.4(3) 3_656 3_656 ?
N31 Fe5 N31 180.0 . 3_656 ?
C1 N1 Fe1 167.2(10) . . ?
C2 N2 Fe2 165.2(9) . 2_756 ?
C3 N3 Fe1 177.7(8) . . ?
C4 N4 Fe2 179.2(10) . . ?
C5 N5 Fe1 177.1(9) . . ?
C6 N6 Fe2 170.4(9) . 3_666 ?
C7 N7 Fe2 173.5(8) . . ?
C8 N8 Fe1 175.5(10) . 4_465 ?
C9 N9 Fe5 175.6(8) . . ?
C10 N10 Fe3 175.9(7) . . ?
C11 N11 Fe5 167.3(10) . . ?
C12 N12 Fe3 177.7(9) . 1_455 ?
C13 N13 Fe3 168.5(9) . 1_455 ?
C14 N14 Fe4 174.2(9) . . ?
C15 N15 Fe4 177.8(8) . . ?
C16 N16 Fe3 174.9(9) . . ?
C17 N17 C18 113.9(10) . . ?
C17 N17 Fe1 124.1(8) . . ?
C18 N17 Fe1 121.9(7) . . ?
C20 N18 C17 113.0(10) . . ?
C22 N19 C23 113.3(10) . . ?
C22 N19 Fe1 122.3(7) . . ?
C23 N19 Fe1 124.4(7) . . ?
C25 N20 C22 113.3(10) . . ?
C28 N21 C27 115.7(10) . . ?
C28 N21 Fe2 122.9(8) . . ?
C27 N21 Fe2 121.3(6) . . ?
C27 N22 C30 116.7(11) . . ?
C32 N23 C33 114.6(10) . . ?
C32 N23 Fe2 121.1(7) . . ?
C33 N23 Fe2 124.2(8) . . ?
C35 N24 C32 116.1(10) . . ?
C37 N25 C38 117.6(11) . . ?
C37 N25 Fe3 119.9(8) . . ?
C38 N25 Fe3 122.5(8) . . ?
C40 N26 C37 112.7(10) . . ?
C42 N27 C43 115.0(10) . . ?
C42 N27 Fe3 123.4(8) . . ?
C43 N27 Fe3 121.3(8) . . ?
C45 N28 C42 116.4(10) . . ?
C47 N29 C48 115.7(9) . . ?
C47 N29 Fe4 123.5(6) . . ?
C48 N29 Fe4 120.7(7) . . ?
C47 N30 C50 115.4(9) . . ?
C52 N31 C53 113.2(11) . . ?
C52 N31 Fe5 121.3(7) . . ?
C53 N31 Fe5 125.5(8) . . ?
C55 N32 C52 115.5(10) . . ?
C58 N33 C57 116(2) . . ?
C60 N34 C57 113.4(14) . . ?
C20 O1 C21 118.8(9) . . ?
C25 O2 C26 116.3(9) . . ?
C30 O3 C31 118.5(10) . . ?
C35 O4 C36 117.8(12) . . ?
C40 O5 C41 120.5(10) . . ?
C45 O6 C46 114.8(9) . . ?
C50 O7 C51 117.1(9) . . ?
C55 O8 C56 117.7(13) . . ?
C60 O9 C61 118.4(15) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.135


_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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2191444'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C61 H54 Ag8 Fe4 N34 O9'
_chemical_formula_weight         2493.74

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.588(3)
_cell_length_b                   28.221(5)
_cell_length_c                   21.120(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.301(3)
_cell_angle_gamma                90
_cell_volume                     8656(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    5903
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.99

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             4840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.483
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.543
_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  0.40
_exptl_absorpt_correction_T_max  0.54
_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 8.336
_diffrn_reflns_number            34874
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.262
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             34874
_reflns_number_gt                23252
_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+0.7432P] 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         34874
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Ag1 Ag 1.25688(5) 0.62945(3) 0.85859(5) 0.0324(2) Uani 1 1 d . . . . .
Ag2 Ag 0.74789(5) 0.37234(2) 0.60831(5) 0.0297(2) Uani 1 1 d . . . . .
Ag3 Ag 0.71719(5) 0.62877(2) 0.65281(5) 0.02710(19) Uani 1 1 d . . . . .
Ag4 Ag 0.24924(5) 0.12722(2) 0.36382(4) 0.0266(2) Uani 1 1 d . . . . .
Ag5 Ag 0.75734(6) 0.12181(2) 0.49624(5) 0.0291(2) Uani 1 1 d . . . . .
Ag6 Ag 0.26138(5) 0.12936(3) 0.51148(5) 0.0285(2) Uani 1 1 d . . . . .
Ag7 Ag 0.24736(5) 0.37731(2) 0.47735(5) 0.0295(2) Uani 1 1 d . . . . .
Ag8 Ag 0.72143(5) 0.38026(2) 0.45509(5) 0.0296(2) Uani 1 1 d . . . . .
C1 C 1.1466(6) 0.5847(3) 0.8171(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 1.3677(6) 0.6730(3) 0.9031(5) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.8503(6) 0.4205(3) 0.6585(6) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.6468(7) 0.3222(3) 0.5700(6) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.8282(6) 0.5815(3) 0.6916(5) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.6230(6) 0.6801(3) 0.5978(5) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.3501(6) 0.1740(3) 0.4190(5) 0.021(2) Uani 1 1 d . . . . .
C8 C 0.1506(6) 0.0770(3) 0.3130(6) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.6594(6) 0.0752(3) 0.5028(6) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.8487(6) 0.1699(3) 0.4853(6) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.3658(7) 0.0793(3) 0.5239(6) 0.028(2) Uani 1 1 d . . . . .
C12 C 0.1517(6) 0.1756(4) 0.4927(6) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.1329(6) 0.3353(3) 0.4626(6) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.3575(6) 0.4232(3) 0.4962(6) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.6344(6) 0.4286(3) 0.4746(5) 0.024(2) Uani 1 1 d . . . . .
C16 C 0.8196(6) 0.3324(3) 0.4525(5) 0.022(2) Uani 1 1 d . . . . .
C17 C 0.9283(7) 0.5234(4) 0.8679(6) 0.029(3) Uani 1 1 d . . . . .
H17 H 0.936251 0.554779 0.854780 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9384(7) 0.4452(3) 0.8523(6) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.952151 0.419271 0.828940 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9111(7) 0.4362(4) 0.9070(6) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.905838 0.404782 0.921283 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8919(6) 0.4747(4) 0.9395(6) 0.030(3) Uani 1 1 d . . . . .
C21 C 0.8406(7) 0.5067(4) 1.0253(6) 0.037(3) Uani 1 1 d . . . . .
H21A H 0.888002 0.531322 1.034886 0.055 Uiso 1 1 calc R U . . .
H21B H 0.835109 0.496367 1.068003 0.055 Uiso 1 1 calc R U . . .
H21C H 0.781427 0.519578 0.995154 0.055 Uiso 1 1 calc R U . . .
C22 C 1.0698(7) 0.4828(4) 0.6318(6) 0.032(3) Uani 1 1 d . . . . .
H22 H 1.070434 0.451955 0.649893 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0323(7) 0.5594(3) 0.6307(6) 0.031(3) Uani 1 1 d . . . A 1
H23 H 1.007783 0.585146 0.647620 0.037 Uiso 1 1 calc R U . A 1
C24 C 1.0621(7) 0.5674(4) 0.5782(6) 0.033(3) Uani 1 1 d . . . A 1
H24 H 1.057732 0.597601 0.557393 0.040 Uiso 1 1 calc R U . A 1
C25 C 1.0990(7) 0.5285(4) 0.5577(6) 0.033(3) Uani 1 1 d . . . . .
C26 C 1.1736(7) 0.4975(3) 0.4875(7) 0.041(3) Uani 1 1 d . . . B 1
H26A H 1.234241 0.492660 0.523061 0.062 Uiso 1 1 calc R U . B 1
H26B H 1.181120 0.504388 0.444306 0.062 Uiso 1 1 calc R U . B 1
H26C H 1.136357 0.468855 0.482701 0.062 Uiso 1 1 calc R U . B 1
C27 C 0.4832(6) 0.2641(4) 0.6318(6) 0.028(2) Uani 1 1 d . . . C 1
H27 H 0.548440 0.262759 0.646880 0.034 Uiso 1 1 calc R U . C 1
C28 C 0.3446(6) 0.2605(3) 0.5444(6) 0.024(2) Uani 1 1 d . . . C 1
H28 H 0.308850 0.257129 0.497444 0.029 Uiso 1 1 calc R U . C 1
C29 C 0.2999(6) 0.2674(4) 0.5901(6) 0.034(3) Uani 1 1 d . . . C 1
H29 H 0.234702 0.268666 0.575691 0.041 Uiso 1 1 calc R U . C 1
C30 C 0.3557(7) 0.2721(4) 0.6572(6) 0.032(3) Uani 1 1 d . . . C 1
C31 C 0.3714(8) 0.2820(6) 0.7732(7) 0.064(4) Uani 1 1 d . . . D 1
H31A H 0.424231 0.260602 0.783585 0.096 Uiso 1 1 calc R U . D 1
H31B H 0.335740 0.273806 0.801422 0.096 Uiso 1 1 calc R U . D 1
H31C H 0.393317 0.314763 0.782522 0.096 Uiso 1 1 calc R U . D 1
C32 C 0.5725(6) 0.1869(3) 0.4152(5) 0.023(2) Uani 1 1 d . . . E 1
H32 H 0.551068 0.162459 0.436590 0.028 Uiso 1 1 calc R U . E 1
C33 C 0.5983(6) 0.2649(4) 0.4035(6) 0.032(3) Uani 1 1 d . . . E 1
H33 H 0.595653 0.297087 0.415972 0.038 Uiso 1 1 calc R U . E 1
C34 C 0.6366(7) 0.2548(4) 0.3559(7) 0.040(3) Uani 1 1 d . . . E 1
H34 H 0.659739 0.278787 0.334934 0.048 Uiso 1 1 calc R U . E 1
C35 C 0.6395(7) 0.2069(4) 0.3405(6) 0.034(3) Uani 1 1 d . . . E 1
C36 C 0.6749(10) 0.1477(4) 0.2746(8) 0.077(5) Uani 1 1 d . . . F 1
H36A H 0.706789 0.129018 0.315545 0.116 Uiso 1 1 calc R U . F 1
H36B H 0.706749 0.144047 0.242470 0.116 Uiso 1 1 calc R U . F 1
H36C H 0.611340 0.136486 0.253429 0.116 Uiso 1 1 calc R U . F 1
C37 C 1.0614(7) 0.2344(4) 0.6218(6) 0.033(3) Uani 1 1 d . . . G 1
H37 H 1.054583 0.203273 0.603330 0.040 Uiso 1 1 calc R U . G 1
C38 C 1.0496(7) 0.3140(4) 0.6044(6) 0.032(3) Uani 1 1 d . . . H 1
H38 H 1.034266 0.340606 0.574821 0.039 Uiso 1 1 calc R U . H 1
C39 C 1.0834(7) 0.3212(4) 0.6729(6) 0.034(3) Uani 1 1 d . . . H 1
H39 H 1.091908 0.352374 0.691208 0.041 Uiso 1 1 calc R U . H 1
C40 C 1.1051(6) 0.2816(4) 0.7156(5) 0.027(2) Uani 1 1 d . . . H 1
C41 C 1.1527(8) 0.2471(4) 0.8270(7) 0.047(3) Uani 1 1 d . . . I 1
H41A H 1.093878 0.231485 0.820296 0.071 Uiso 1 1 calc R U . I 1
H41B H 1.181027 0.257480 0.874383 0.071 Uiso 1 1 calc R U . I 1
H41C H 1.193899 0.224704 0.816635 0.071 Uiso 1 1 calc R U . I 1
C42 C 0.8950(7) 0.2725(3) 0.3091(6) 0.027(2) Uani 1 1 d . . . J 1
H42 H 0.883818 0.302592 0.324832 0.032 Uiso 1 1 calc R U . J 1
C43 C 0.9427(7) 0.1964(3) 0.3323(6) 0.031(3) Uani 1 1 d . . . . .
H43 H 0.965836 0.171340 0.364032 0.037 Uiso 1 1 calc R U . . .
C44 C 0.9215(7) 0.1875(4) 0.2651(6) 0.034(3) Uani 1 1 d . . . . .
H44 H 0.930814 0.157212 0.249174 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8852(6) 0.2254(3) 0.2205(5) 0.024(2) Uani 1 1 d . . . . .
C46 C 0.8294(7) 0.2554(3) 0.1068(6) 0.034(3) Uani 1 1 d . . . . .
H46A H 0.768780 0.264133 0.107239 0.051 Uiso 1 1 calc R U . . .
H46B H 0.823379 0.245539 0.060930 0.051 Uiso 1 1 calc R U . . .
H46C H 0.870805 0.282798 0.120543 0.051 Uiso 1 1 calc R U . . .
C47 C 0.5132(6) 0.4884(3) 0.6447(5) 0.023(2) Uani 1 1 d . . . . .
H47 H 0.447931 0.488731 0.624267 0.028 Uiso 1 1 calc R U . . .
C48 C 0.6535(6) 0.4913(3) 0.6325(5) 0.023(2) Uani 1 1 d . . . . .
H48 H 0.690247 0.493792 0.605313 0.027 Uiso 1 1 calc R U . . .
C49 C 0.6957(6) 0.4872(4) 0.7016(6) 0.029(2) Uani 1 1 d . . . . .
H49 H 0.760870 0.485989 0.722636 0.034 Uiso 1 1 calc R U . . .
C50 C 0.6388(7) 0.4848(4) 0.7404(6) 0.028(3) Uani 1 1 d . . . . .
C51 C 0.6221(8) 0.4809(6) 0.8479(7) 0.070(5) Uani 1 1 d . . . . .
H51A H 0.583400 0.509341 0.838772 0.105 Uiso 1 1 calc R U . . .
H51B H 0.660804 0.479820 0.896302 0.105 Uiso 1 1 calc R U . . .
H51C H 0.582833 0.452667 0.836019 0.105 Uiso 1 1 calc R U . . .
C52 C 0.5779(6) -0.0580(4) 0.6330(6) 0.029(2) Uani 1 1 d . . . . .
H52 H 0.554266 -0.082840 0.601060 0.035 Uiso 1 1 calc R U . . .
C53 C 0.6046(7) 0.0193(4) 0.6554(6) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.599752 0.051301 0.640410 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6455(9) 0.0114(4) 0.7218(8) 0.054(4) Uani 1 1 d . . . . .
H54 H 0.671174 0.036323 0.753256 0.064 Uiso 1 1 calc R U . . .
C55 C 0.6480(8) -0.0354(5) 0.7419(6) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.6940(12) -0.0918(6) 0.8261(8) 0.102(6) Uani 1 1 d . . . . .
H56A H 0.633535 -0.103267 0.823670 0.153 Uiso 1 1 calc R U . . .
H56B H 0.738502 -0.095662 0.872510 0.153 Uiso 1 1 calc R U . . .
H56C H 0.714376 -0.110122 0.794675 0.153 Uiso 1 1 calc R U . . .
C57 C 0.4950(8) 0.3864(4) 0.3197(7) 0.046(3) Uani 1 1 d . . . . .
H57 H 0.497397 0.396029 0.363431 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5703(10) 0.3655(4) 0.2514(8) 0.053(4) Uani 1 1 d . . . . .
H58 H 0.626524 0.360086 0.244588 0.063 Uiso 1 1 calc R U . . .
C59 C 0.4895(10) 0.3584(4) 0.1974(8) 0.061(4) Uani 1 1 d . . . . .
H59 H 0.488345 0.348795 0.153989 0.073 Uiso 1 1 calc R U . . .
C60 C 0.4069(9) 0.3666(4) 0.2107(7) 0.047(3) Uani 1 1 d . . . . .
C61 C 0.2396(10) 0.3712(6) 0.1727(8) 0.109(7) Uani 1 1 d . . . . .
H61A H 0.229327 0.347687 0.203350 0.163 Uiso 1 1 calc R U . . .
H61B H 0.187071 0.371308 0.129561 0.163 Uiso 1 1 calc R U . . .
H61C H 0.246366 0.402684 0.193641 0.163 Uiso 1 1 calc R U . . .
Fe1 Fe 0.99290(8) 0.50352(4) 0.74589(7) 0.0169(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50080(9) 0.24570(4) 0.49923(7) 0.0146(3) Uani 1 1 d . . . . .
Fe3 Fe 0.98390(8) 0.25467(4) 0.46642(8) 0.0181(3) Uani 1 1 d . . . . .
Fe4 Fe 0.500000 0.500000 0.500000 0.0136(4) Uani 1 2 d S . P . .
Fe5 Fe 0.500000 0.000000 0.500000 0.0162(4) Uani 1 2 d S . P . .
N1 N 1.0881(5) 0.5576(3) 0.7985(5) 0.031(2) Uani 1 1 d . . . . .
N2 N 1.4217(5) 0.6987(3) 0.9379(4) 0.0185(17) Uani 1 1 d . . . . .
N3 N 0.9024(5) 0.4484(3) 0.6887(5) 0.0216(18) Uani 1 1 d . . . . .
N4 N 0.5926(5) 0.2936(3) 0.5439(4) 0.0206(18) Uani 1 1 d . . . . .
N5 N 0.8865(5) 0.5554(3) 0.7083(5) 0.024(2) Uani 1 1 d . . . . .
N6 N 0.5744(5) 0.7068(3) 0.5623(4) 0.0188(17) Uani 1 1 d . . . . .
N7 N 0.4071(5) 0.1989(3) 0.4517(4) 0.0200(18) Uani 1 1 d . . . . .
N8 N 0.0971(5) 0.0500(3) 0.2869(5) 0.024(2) Uani 1 1 d . . . . .
N9 N 0.6028(5) 0.0501(3) 0.5044(5) 0.024(2) Uani 1 1 d . . . . .
N10 N 0.8975(5) 0.1979(3) 0.4780(5) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.4200(5) 0.0533(3) 0.5233(5) 0.025(2) Uani 1 1 d . . . . .
N12 N 0.0930(5) 0.2031(3) 0.4819(5) 0.027(2) Uani 1 1 d . . . . .
N13 N 0.0741(5) 0.3102(3) 0.4567(5) 0.028(2) Uani 1 1 d . . . . .
N14 N 0.4123(5) 0.4509(3) 0.4981(4) 0.0185(18) Uani 1 1 d . . . . .
N15 N 0.5840(5) 0.4539(3) 0.4853(4) 0.0185(17) Uani 1 1 d . . . . .
N16 N 0.8755(5) 0.3055(3) 0.4530(5) 0.0230(19) Uani 1 1 d . . . . .
N17 N 0.9457(5) 0.4893(3) 0.8319(5) 0.0220(19) Uani 1 1 d . . . . .
N18 N 0.9007(6) 0.5195(3) 0.9210(5) 0.030(2) Uani 1 1 d . . . . .
N19 N 1.0363(5) 0.5165(3) 0.6594(4) 0.0228(19) Uani 1 1 d . . . . .
N20 N 1.1022(6) 0.4860(3) 0.5831(5) 0.032(2) Uani 1 1 d . . . . .
N21 N 0.4373(5) 0.2584(3) 0.5651(5) 0.0223(18) Uani 1 1 d . . . . .
N22 N 0.4473(5) 0.2714(3) 0.6796(5) 0.029(2) Uani 1 1 d . . . C 1
N23 N 0.5642(5) 0.2311(3) 0.4334(5) 0.0232(19) Uani 1 1 d . . . . .
N24 N 0.6090(5) 0.1735(3) 0.3687(5) 0.035(2) Uani 1 1 d . . . E 1
N25 N 1.0372(5) 0.2695(3) 0.5772(5) 0.025(2) Uani 1 1 d . . . . .
N26 N 1.0947(6) 0.2374(3) 0.6907(5) 0.030(2) Uani 1 1 d . . . . .
N27 N 0.9316(5) 0.2404(3) 0.3556(5) 0.025(2) Uani 1 1 d . . . . .
N28 N 0.8715(6) 0.2679(3) 0.2418(5) 0.034(2) Uani 1 1 d . . . . .
N29 N 0.5598(5) 0.4920(2) 0.6018(4) 0.0183(18) Uani 1 1 d . . . . .
N30 N 0.5474(5) 0.4846(3) 0.7105(5) 0.029(2) Uani 1 1 d . . . . .
N31 N 0.5699(5) -0.0142(3) 0.6080(5) 0.027(2) Uani 1 1 d . . . . .
N32 N 0.6159(6) -0.0706(3) 0.6986(5) 0.036(2) Uani 1 1 d . . . . .
N33 N 0.5745(7) 0.3793(3) 0.3123(6) 0.048(3) Uani 1 1 d . . . . .
N34 N 0.4087(7) 0.3813(3) 0.2701(5) 0.039(3) Uani 1 1 d . . . . .
O1 O 0.8658(5) 0.4669(2) 0.9929(4) 0.0367(19) Uani 1 1 d . . . . .
O2 O 1.1289(5) 0.5363(3) 0.5055(5) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.3138(5) 0.2775(3) 0.7022(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 0.6749(6) 0.1974(3) 0.2928(5) 0.059(3) Uani 1 1 d . . . . .
O5 O 1.1369(5) 0.2881(3) 0.7820(4) 0.040(2) Uani 1 1 d . . . . .
O6 O 0.8670(5) 0.2167(2) 0.1539(4) 0.0328(18) Uani 1 1 d . . . . .
O7 O 0.6808(5) 0.4822(3) 0.8071(4) 0.042(2) Uani 1 1 d . . . . .
O8 O 0.6878(7) -0.0445(3) 0.8083(5) 0.068(3) Uani 1 1 d . . . . .
O9 O 0.3253(7) 0.3590(4) 0.1601(5) 0.064(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
Ag1 C2 2.048(9) . ?
Ag1 C1 2.055(9) . ?
Ag1 Ag5 3.1604(14) 2_756 ?
Ag2 C4 2.053(10) . ?
Ag2 C3 2.070(9) . ?
Ag2 Ag8 3.1180(14) . ?
Ag3 C6 2.090(10) . ?
Ag3 C5 2.101(9) . ?
Ag3 Ag7 2.9992(14) 3_666 ?
Ag4 C7 2.060(9) . ?
Ag4 C8 2.080(9) . ?
Ag4 Ag6 3.0553(13) . ?
Ag5 C10 2.040(9) . ?
Ag5 C9 2.059(9) . ?
Ag6 C12 2.072(10) . ?
Ag6 C11 2.100(9) . ?
Ag7 C13 2.069(9) . ?
Ag7 C14 2.071(9) . ?
Ag8 C16 2.057(9) . ?
Ag8 C15 2.069(9) . ?
C1 N1 1.143(11) . ?
C2 N2 1.152(11) . ?
C3 N3 1.145(11) . ?
C4 N4 1.153(11) . ?
C5 N5 1.123(11) . ?
C6 N6 1.137(11) . ?
C7 N7 1.147(11) . ?
C8 N8 1.116(11) . ?
C9 N9 1.141(11) . ?
C10 N10 1.144(11) . ?
C11 N11 1.122(11) . ?
C12 N12 1.158(11) . ?
C13 N13 1.129(11) . ?
C14 N14 1.147(11) . ?
C15 N15 1.143(11) . ?
C16 N16 1.152(10) . ?
C17 N17 1.314(13) . ?
C17 N18 1.344(14) . ?
C17 H17 0.9500 . ?
C18 N17 1.338(12) . ?
C18 C19 1.391(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(15) . ?
C19 H19 0.9500 . ?
C20 N18 1.344(13) . ?
C20 O1 1.348(13) . ?
C21 O1 1.445(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N20 1.304(14) . ?
C22 N19 1.317(13) . ?
C22 H22 0.9500 . ?
C23 N19 1.345(12) . ?
C23 C24 1.368(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(14) . ?
C24 H24 0.9500 . ?
C25 N20 1.307(13) . ?
C25 O2 1.362(14) . ?
C26 O2 1.420(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N22 1.336(13) . ?
C27 N21 1.338(13) . ?
C27 H27 0.9500 . ?
C28 N21 1.350(11) . ?
C28 C29 1.393(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(15) . ?
C29 H29 0.9500 . ?
C30 N22 1.331(12) . ?
C30 O3 1.345(13) . ?
C31 O3 1.445(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N23 1.326(11) . ?
C32 N24 1.355(13) . ?
C32 H32 0.9500 . ?
C33 N23 1.357(12) . ?
C33 C34 1.372(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(15) . ?
C34 H34 0.9500 . ?
C35 N24 1.296(14) . ?
C35 O4 1.339(14) . ?
C36 O4 1.455(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N25 1.325(14) . ?
C37 N26 1.358(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(16) . ?
C38 N25 1.364(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(15) . ?
C39 H39 0.9500 . ?
C40 O5 1.319(13) . ?
C40 N26 1.342(13) . ?
C41 O5 1.462(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N27 1.305(13) . ?
C42 N28 1.339(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.358(16) . ?
C43 N27 1.371(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(14) . ?
C44 H44 0.9500 . ?
C45 N28 1.326(13) . ?
C45 O6 1.352(13) . ?
C46 O6 1.449(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N30 1.299(13) . ?
C47 N29 1.354(12) . ?
C47 H47 0.9500 . ?
C48 N29 1.366(10) . ?
C48 C49 1.371(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(13) . ?
C49 H49 0.9500 . ?
C50 O7 1.322(14) . ?
C50 N30 1.332(12) . ?
C51 O7 1.469(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N31 1.331(12) . ?
C52 N32 1.343(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.331(18) . ?
C53 N31 1.341(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(17) . ?
C54 H54 0.9500 . ?
C55 N32 1.319(15) . ?
C55 O8 1.337(15) . ?
C56 O8 1.380(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N33 1.320(14) . ?
C57 N34 1.380(15) . ?
C57 H57 0.9500 . ?
C58 N33 1.324(19) . ?
C58 C59 1.372(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.433(17) . ?
C59 H59 0.9500 . ?
C60 N34 1.313(17) . ?
C60 O9 1.348(15) . ?
C61 O9 1.494(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Fe1 N5 2.137(7) . ?
Fe1 N1 2.138(8) . ?
Fe1 N3 2.152(8) . ?
Fe1 N8 2.156(7) 4_666 ?
Fe1 N19 2.197(9) . ?
Fe1 N17 2.229(8) . ?
Fe2 N6 1.936(8) 3_666 ?
Fe2 N4 1.946(8) . ?
Fe2 N7 1.954(8) . ?
Fe2 N2 1.954(8) 2_746 ?
Fe2 N21 2.012(9) . ?
Fe2 N23 2.018(8) . ?
Fe3 N16 2.155(7) . ?
Fe3 N13 2.164(8) 1_655 ?
Fe3 N10 2.164(8) . ?
Fe3 N12 2.170(8) 1_655 ?
Fe3 N27 2.217(9) . ?
Fe3 N25 2.220(9) . ?
Fe4 N14 1.937(7) . ?
Fe4 N14 1.937(7) 3_666 ?
Fe4 N15 1.949(7) 3_666 ?
Fe4 N15 1.949(7) . ?
Fe4 N29 2.022(9) 3_666 ?
Fe4 N29 2.022(9) . ?
Fe5 N9 2.113(7) . ?
Fe5 N9 2.113(7) 3_656 ?
Fe5 N11 2.122(7) . ?
Fe5 N11 2.122(7) 3_656 ?
Fe5 N31 2.177(10) . ?
Fe5 N31 2.178(10) 3_656 ?

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 Ag1 C1 178.0(4) . . ?
C2 Ag1 Ag5 86.6(3) . 2_756 ?
C1 Ag1 Ag5 91.6(3) . 2_756 ?
C4 Ag2 C3 173.0(4) . . ?
C4 Ag2 Ag8 81.2(3) . . ?
C3 Ag2 Ag8 105.7(3) . . ?
C6 Ag3 C5 165.9(4) . . ?
C6 Ag3 Ag7 81.7(3) . 3_666 ?
C5 Ag3 Ag7 85.5(3) . 3_666 ?
C7 Ag4 C8 176.4(4) . . ?
C7 Ag4 Ag6 70.0(3) . . ?
C8 Ag4 Ag6 107.5(3) . . ?
C10 Ag5 C9 176.8(4) . . ?
C10 Ag5 Ag1 111.2(3) . 2_746 ?
C9 Ag5 Ag1 70.3(3) . 2_746 ?
C12 Ag6 C11 175.4(4) . . ?
C12 Ag6 Ag4 94.4(3) . . ?
C11 Ag6 Ag4 82.6(3) . . ?
C13 Ag7 C14 175.3(4) . . ?
C13 Ag7 Ag3 105.4(3) . 3_666 ?
C14 Ag7 Ag3 78.2(3) . 3_666 ?
C16 Ag8 C15 170.7(4) . . ?
C16 Ag8 Ag2 99.3(3) . . ?
C15 Ag8 Ag2 71.9(3) . . ?
N1 C1 Ag1 174.7(10) . . ?
N2 C2 Ag1 165.9(9) . . ?
N3 C3 Ag2 174.7(9) . . ?
N4 C4 Ag2 174.1(10) . . ?
N5 C5 Ag3 175.7(10) . . ?
N6 C6 Ag3 172.8(9) . . ?
N7 C7 Ag4 177.5(9) . . ?
N8 C8 Ag4 178.6(10) . . ?
N9 C9 Ag5 177.5(10) . . ?
N10 C10 Ag5 177.6(9) . . ?
N11 C11 Ag6 172.6(10) . . ?
N12 C12 Ag6 176.9(9) . . ?
N13 C13 Ag7 175.6(10) . . ?
N14 C14 Ag7 170.9(10) . . ?
N15 C15 Ag8 177.3(8) . . ?
N16 C16 Ag8 178.0(9) . . ?
N17 C17 N18 128.3(10) . . ?
N17 C17 H17 115.8 . . ?
N18 C17 H17 115.8 . . ?
N17 C18 C19 121.7(10) . . ?
N17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.3(10) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
N18 C20 O1 119.3(10) . . ?
N18 C20 C19 122.3(10) . . ?
O1 C20 C19 118.3(10) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 N19 129.0(10) . . ?
N20 C22 H22 115.5 . . ?
N19 C22 H22 115.5 . . ?
N19 C23 C24 122.7(10) . . ?
N19 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 115.2(10) . . ?
C23 C24 H24 122.4 . . ?
C25 C24 H24 122.4 . . ?
N20 C25 O2 120.4(10) . . ?
N20 C25 C24 124.0(10) . . ?
O2 C25 C24 115.6(10) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N22 C27 N21 127.1(8) . . ?
N22 C27 H27 116.4 . . ?
N21 C27 H27 116.4 . . ?
N21 C28 C29 121.8(10) . . ?
N21 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 116.0(9) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
N22 C30 O3 118.9(11) . . ?
N22 C30 C29 124.2(11) . . ?
O3 C30 C29 116.9(9) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N23 C32 N24 125.8(9) . . ?
N23 C32 H32 117.1 . . ?
N24 C32 H32 117.1 . . ?
N23 C33 C34 122.9(10) . . ?
N23 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 115.7(10) . . ?
C33 C34 H34 122.1 . . ?
C35 C34 H34 122.1 . . ?
N24 C35 O4 121.2(11) . . ?
N24 C35 C34 123.4(11) . . ?
O4 C35 C34 115.4(11) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N25 C37 N26 127.9(11) . . ?
N25 C37 H37 116.1 . . ?
N26 C37 H37 116.1 . . ?
C39 C38 N25 121.7(10) . . ?
C39 C38 H38 119.2 . . ?
N25 C38 H38 119.2 . . ?
C38 C39 C40 118.3(10) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
O5 C40 N26 119.4(10) . . ?
O5 C40 C39 118.9(10) . . ?
N26 C40 C39 121.7(10) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N27 C42 N28 127.4(10) . . ?
N27 C42 H42 116.3 . . ?
N28 C42 H42 116.3 . . ?
C44 C43 N27 121.8(10) . . ?
C44 C43 H43 119.1 . . ?
N27 C43 H43 119.1 . . ?
C43 C44 C45 116.7(10) . . ?
C43 C44 H44 121.7 . . ?
C45 C44 H44 121.7 . . ?
N28 C45 O6 121.3(9) . . ?
N28 C45 C44 122.4(10) . . ?
O6 C45 C44 116.3(9) . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N30 C47 N29 127.5(9) . . ?
N30 C47 H47 116.2 . . ?
N29 C47 H47 116.2 . . ?
N29 C48 C49 121.6(9) . . ?
N29 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C50 117.5(9) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
O7 C50 N30 122.4(9) . . ?
O7 C50 C49 116.6(9) . . ?
N30 C50 C49 120.9(10) . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N31 C52 N32 126.8(10) . . ?
N31 C52 H52 116.6 . . ?
N32 C52 H52 116.6 . . ?
C54 C53 N31 125.3(11) . . ?
C54 C53 H53 117.4 . . ?
N31 C53 H53 117.4 . . ?
C53 C54 C55 115.6(12) . . ?
C53 C54 H54 122.2 . . ?
C55 C54 H54 122.2 . . ?
N32 C55 O8 119.7(12) . . ?
N32 C55 C54 123.0(12) . . ?
O8 C55 C54 117.2(12) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N33 C57 N34 126.4(12) . . ?
N33 C57 H57 116.8 . . ?
N34 C57 H57 116.8 . . ?
N33 C58 C59 123.8(13) . . ?
N33 C58 H58 118.1 . . ?
C59 C58 H58 118.1 . . ?
C58 C59 C60 115.7(13) . . ?
C58 C59 H59 122.2 . . ?
C60 C59 H59 122.2 . . ?
N34 C60 O9 119.6(13) . . ?
N34 C60 C59 122.0(13) . . ?
O9 C60 C59 118.4(13) . . ?
O9 C61 H61A 109.5 . . ?
O9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 Fe1 N1 90.1(3) . . ?
N5 Fe1 N3 91.4(3) . . ?
N1 Fe1 N3 176.2(3) . . ?
N5 Fe1 N8 177.3(3) . 4_666 ?
N1 Fe1 N8 90.7(3) . 4_666 ?
N3 Fe1 N8 87.9(3) . 4_666 ?
N5 Fe1 N19 90.5(3) . . ?
N1 Fe1 N19 87.0(3) . . ?
N3 Fe1 N19 89.4(3) . . ?
N8 Fe1 N19 92.0(3) 4_666 . ?
N5 Fe1 N17 89.1(3) . . ?
N1 Fe1 N17 94.4(3) . . ?
N3 Fe1 N17 89.1(3) . . ?
N8 Fe1 N17 88.3(3) 4_666 . ?
N19 Fe1 N17 178.5(3) . . ?
N6 Fe2 N4 90.2(3) 3_666 . ?
N6 Fe2 N7 88.0(3) 3_666 . ?
N4 Fe2 N7 178.1(3) . . ?
N6 Fe2 N2 179.0(3) 3_666 2_746 ?
N4 Fe2 N2 88.8(3) . 2_746 ?
N7 Fe2 N2 93.0(3) . 2_746 ?
N6 Fe2 N21 90.6(3) 3_666 . ?
N4 Fe2 N21 90.0(3) . . ?
N7 Fe2 N21 90.7(3) . . ?
N2 Fe2 N21 89.4(3) 2_746 . ?
N6 Fe2 N23 90.4(3) 3_666 . ?
N4 Fe2 N23 91.0(3) . . ?
N7 Fe2 N23 88.3(3) . . ?
N2 Fe2 N23 89.6(3) 2_746 . ?
N21 Fe2 N23 178.5(3) . . ?
N16 Fe3 N13 90.6(3) . 1_655 ?
N16 Fe3 N10 91.0(3) . . ?
N13 Fe3 N10 178.2(3) 1_655 . ?
N16 Fe3 N12 178.9(3) . 1_655 ?
N13 Fe3 N12 90.0(3) 1_655 1_655 ?
N10 Fe3 N12 88.4(3) . 1_655 ?
N16 Fe3 N27 90.7(3) . . ?
N13 Fe3 N27 92.0(3) 1_655 . ?
N10 Fe3 N27 88.8(3) . . ?
N12 Fe3 N27 90.3(3) 1_655 . ?
N16 Fe3 N25 89.3(3) . . ?
N13 Fe3 N25 87.5(3) 1_655 . ?
N10 Fe3 N25 91.8(3) . . ?
N12 Fe3 N25 89.7(3) 1_655 . ?
N27 Fe3 N25 179.4(3) . . ?
N14 Fe4 N14 180.0 . 3_666 ?
N14 Fe4 N15 88.4(3) . 3_666 ?
N14 Fe4 N15 91.6(3) 3_666 3_666 ?
N14 Fe4 N15 91.6(3) . . ?
N14 Fe4 N15 88.4(3) 3_666 . ?
N15 Fe4 N15 180.0 3_666 . ?
N14 Fe4 N29 90.5(3) . 3_666 ?
N14 Fe4 N29 89.5(3) 3_666 3_666 ?
N15 Fe4 N29 91.0(3) 3_666 3_666 ?
N15 Fe4 N29 89.0(3) . 3_666 ?
N14 Fe4 N29 89.5(3) . . ?
N14 Fe4 N29 90.5(3) 3_666 . ?
N15 Fe4 N29 89.0(3) 3_666 . ?
N15 Fe4 N29 91.0(3) . . ?
N29 Fe4 N29 180.0 3_666 . ?
N9 Fe5 N9 180.0 . 3_656 ?
N9 Fe5 N11 90.9(3) . . ?
N9 Fe5 N11 89.1(3) 3_656 . ?
N9 Fe5 N11 89.1(3) . 3_656 ?
N9 Fe5 N11 90.9(3) 3_656 3_656 ?
N11 Fe5 N11 180.0(3) . 3_656 ?
N9 Fe5 N31 89.7(3) . . ?
N9 Fe5 N31 90.3(3) 3_656 . ?
N11 Fe5 N31 90.0(3) . . ?
N11 Fe5 N31 90.0(3) 3_656 . ?
N9 Fe5 N31 90.3(3) . 3_656 ?
N9 Fe5 N31 89.7(3) 3_656 3_656 ?
N11 Fe5 N31 90.0(3) . 3_656 ?
N11 Fe5 N31 90.0(3) 3_656 3_656 ?
N31 Fe5 N31 180.0 . 3_656 ?
C1 N1 Fe1 166.3(10) . . ?
C2 N2 Fe2 171.8(8) . 2_756 ?
C3 N3 Fe1 176.2(8) . . ?
C4 N4 Fe2 179.6(9) . . ?
C5 N5 Fe1 175.3(9) . . ?
C6 N6 Fe2 175.8(8) . 3_666 ?
C7 N7 Fe2 174.0(8) . . ?
C8 N8 Fe1 174.4(9) . 4_465 ?
C9 N9 Fe5 174.6(8) . . ?
C10 N10 Fe3 175.8(8) . . ?
C11 N11 Fe5 166.8(10) . . ?
C12 N12 Fe3 177.4(9) . 1_455 ?
C13 N13 Fe3 166.8(9) . 1_455 ?
C14 N14 Fe4 177.1(8) . . ?
C15 N15 Fe4 176.3(8) . . ?
C16 N16 Fe3 173.4(9) . . ?
C17 N17 C18 115.7(9) . . ?
C17 N17 Fe1 122.7(7) . . ?
C18 N17 Fe1 121.5(7) . . ?
C20 N18 C17 114.6(9) . . ?
C22 N19 C23 114.2(9) . . ?
C22 N19 Fe1 122.7(7) . . ?
C23 N19 Fe1 123.1(7) . . ?
C22 N20 C25 114.8(10) . . ?
C27 N21 C28 115.8(9) . . ?
C27 N21 Fe2 122.7(6) . . ?
C28 N21 Fe2 121.4(7) . . ?
C30 N22 C27 115.0(10) . . ?
C32 N23 C33 115.4(9) . . ?
C32 N23 Fe2 121.1(7) . . ?
C33 N23 Fe2 123.4(7) . . ?
C35 N24 C32 116.7(9) . . ?
C37 N25 C38 115.5(10) . . ?
C37 N25 Fe3 120.6(7) . . ?
C38 N25 Fe3 123.9(7) . . ?
C40 N26 C37 115.0(10) . . ?
C42 N27 C43 115.9(10) . . ?
C42 N27 Fe3 124.1(7) . . ?
C43 N27 Fe3 119.8(7) . . ?
C45 N28 C42 115.7(9) . . ?
C47 N29 C48 115.0(9) . . ?
C47 N29 Fe4 124.6(6) . . ?
C48 N29 Fe4 120.4(7) . . ?
C47 N30 C50 117.4(9) . . ?
C52 N31 C53 113.8(10) . . ?
C52 N31 Fe5 121.7(7) . . ?
C53 N31 Fe5 124.4(7) . . ?
C55 N32 C52 115.4(10) . . ?
C57 N33 C58 116.3(12) . . ?
C60 N34 C57 115.8(11) . . ?
C20 O1 C21 119.1(8) . . ?
C25 O2 C26 116.1(9) . . ?
C30 O3 C31 117.6(9) . . ?
C35 O4 C36 115.7(10) . . ?
C40 O5 C41 119.4(9) . . ?
C45 O6 C46 117.2(8) . . ?
C50 O7 C51 117.0(8) . . ?
C55 O8 C56 115.6(12) . . ?
C60 O9 C61 117.9(11) . . ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.199


_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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2191446'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C61 H54 Ag8 Fe4 N34 O9'
_chemical_formula_weight         2493.74

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.4985(18)
_cell_length_b                   27.743(3)
_cell_length_c                   20.928(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.563(2)
_cell_angle_gamma                90
_cell_volume                     8310.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    87(2)
_cell_measurement_reflns_used    6420
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.91

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             4840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.586
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.531
_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  0.28
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      87(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            20724
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.284
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             20724
_reflns_number_gt                14936
_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+1.2518P] 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         20724
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1792
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
Ag1 Ag 1.25151(5) 0.62627(2) 0.85859(4) 0.01558(15) Uani 1 1 d . . . . .
Ag2 Ag 0.74875(5) 0.37576(2) 0.60734(4) 0.01467(14) Uani 1 1 d . . . . .
Ag3 Ag 0.72385(5) 0.62757(2) 0.65587(4) 0.01472(14) Uani 1 1 d . . . . .
Ag4 Ag 0.24476(5) 0.12432(2) 0.35848(4) 0.01360(14) Uani 1 1 d . . . . .
Ag5 Ag 0.75471(5) 0.11687(2) 0.49532(4) 0.01408(14) Uani 1 1 d . . . . .
Ag6 Ag 0.26593(5) 0.12747(2) 0.50898(4) 0.01427(14) Uani 1 1 d . . . . .
Ag7 Ag 0.24326(5) 0.37684(2) 0.47483(4) 0.01669(15) Uani 1 1 d . . . . .
Ag8 Ag 0.72051(5) 0.38003(2) 0.45152(4) 0.01677(15) Uani 1 1 d . . . . .
C1 C 1.1405(6) 0.5805(3) 0.8174(5) 0.0177(19) Uani 1 1 d . . . . .
C2 C 1.3649(6) 0.6715(3) 0.9027(5) 0.0135(18) Uani 1 1 d . . . . .
C3 C 0.8506(6) 0.4257(3) 0.6580(5) 0.0168(19) Uani 1 1 d . . . . .
C4 C 0.6494(6) 0.3222(3) 0.5699(5) 0.0161(19) Uani 1 1 d . . . . .
C5 C 0.8351(6) 0.5801(3) 0.6937(5) 0.0164(19) Uani 1 1 d . . . . .
C6 C 0.6260(6) 0.6798(3) 0.6007(5) 0.0146(18) Uani 1 1 d . . . . .
C7 C 0.3474(6) 0.1729(3) 0.4156(5) 0.0141(17) Uani 1 1 d . . . . .
C8 C 0.1428(6) 0.0747(3) 0.3062(4) 0.0135(17) Uani 1 1 d . . . . .
C9 C 0.6545(6) 0.0715(3) 0.5040(5) 0.0127(17) Uani 1 1 d . . . . .
C10 C 0.8486(6) 0.1652(3) 0.4828(5) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.3725(6) 0.0785(3) 0.5206(5) 0.0170(19) Uani 1 1 d . . . . .
C12 C 0.1520(6) 0.1738(3) 0.4894(5) 0.0164(19) Uani 1 1 d . . . . .
C13 C 0.1277(6) 0.3336(3) 0.4578(5) 0.0180(19) Uani 1 1 d . . . . .
C14 C 0.3558(6) 0.4223(3) 0.4964(5) 0.0162(18) Uani 1 1 d . . . . .
C15 C 0.6360(6) 0.4278(3) 0.4751(5) 0.0171(19) Uani 1 1 d . . . . .
C16 C 0.8165(6) 0.3302(3) 0.4464(5) 0.019(2) Uani 1 1 d . . . . .
C17 C 0.9407(6) 0.5271(3) 0.8625(5) 0.0171(19) Uani 1 1 d . . . . .
H17 H 0.954243 0.558802 0.852090 0.021 Uiso 1 1 calc R U . . .
C18 C 0.9364(6) 0.4456(3) 0.8421(5) 0.0150(18) Uani 1 1 d . . . . .
H18 H 0.944173 0.419346 0.815675 0.018 Uiso 1 1 calc R U . . .
C19 C 0.9086(6) 0.4360(3) 0.8946(5) 0.0171(19) Uani 1 1 d . . . . .
H19 H 0.899154 0.404052 0.906894 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8946(6) 0.4768(3) 0.9301(5) 0.0148(18) Uani 1 1 d . . . . .
C21 C 0.8441(7) 0.5107(3) 1.0154(6) 0.025(2) Uani 1 1 d . . . . .
H21A H 0.900374 0.530755 1.034429 0.037 Uiso 1 1 calc R U . . .
H21B H 0.825790 0.499991 1.053017 0.037 Uiso 1 1 calc R U . . .
H21C H 0.793293 0.529604 0.982039 0.037 Uiso 1 1 calc R U . . .
C22 C 1.0585(7) 0.4801(3) 0.6338(5) 0.019(2) Uani 1 1 d . . . . .
H22 H 1.054621 0.448131 0.648865 0.023 Uiso 1 1 calc R U . . .
C23 C 1.0346(6) 0.5605(3) 0.6401(5) 0.0149(18) Uani 1 1 d . . . A 1
H23 H 1.014878 0.587126 0.659726 0.018 Uiso 1 1 calc R U . A 1
C24 C 1.0660(6) 0.5693(3) 0.5900(5) 0.0162(18) Uani 1 1 d . . . A 1
H24 H 1.067256 0.600928 0.572814 0.019 Uiso 1 1 calc R U . A 1
C25 C 1.0969(6) 0.5292(3) 0.5644(5) 0.0172(19) Uani 1 1 d . . . . .
C26 C 1.1723(6) 0.4968(3) 0.4954(5) 0.0185(19) Uani 1 1 d . . . B 1
H26A H 1.230877 0.487898 0.533260 0.028 Uiso 1 1 calc R U . B 1
H26B H 1.184996 0.504960 0.454259 0.028 Uiso 1 1 calc R U . B 1
H26C H 1.128765 0.469536 0.484793 0.028 Uiso 1 1 calc R U . B 1
C27 C 0.4822(6) 0.2646(3) 0.6310(5) 0.0178(19) Uani 1 1 d . . . C 1
H27 H 0.548422 0.264272 0.646847 0.021 Uiso 1 1 calc R U . C 1
C28 C 0.3412(6) 0.2600(3) 0.5414(5) 0.0170(19) Uani 1 1 d . . . C 1
H28 H 0.304826 0.256766 0.493323 0.020 Uiso 1 1 calc R U . C 1
C29 C 0.2969(6) 0.2660(3) 0.5860(5) 0.0172(18) Uani 1 1 d . . . C 1
H29 H 0.230696 0.266337 0.570307 0.021 Uiso 1 1 calc R U . C 1
C30 C 0.3541(7) 0.2715(3) 0.6559(5) 0.0165(19) Uani 1 1 d . . . C 1
C31 C 0.3678(7) 0.2809(5) 0.7718(6) 0.036(3) Uani 1 1 d . . . D 1
H31A H 0.413938 0.254836 0.785232 0.054 Uiso 1 1 calc R U . D 1
H31B H 0.328712 0.278800 0.798978 0.054 Uiso 1 1 calc R U . D 1
H31C H 0.400182 0.312077 0.780396 0.054 Uiso 1 1 calc R U . D 1
C32 C 0.5713(6) 0.1855(3) 0.4138(5) 0.0157(18) Uani 1 1 d . . . E 1
H32 H 0.549337 0.160788 0.435077 0.019 Uiso 1 1 calc R U . E 1
C33 C 0.5963(6) 0.2648(3) 0.4011(5) 0.0173(19) Uani 1 1 d . . . E 1
H33 H 0.593011 0.297663 0.412719 0.021 Uiso 1 1 calc R U . E 1
C34 C 0.6337(6) 0.2535(3) 0.3536(5) 0.020(2) Uani 1 1 d . . . E 1
H34 H 0.656284 0.277751 0.331963 0.023 Uiso 1 1 calc R U . E 1
C35 C 0.6373(7) 0.2053(3) 0.3383(5) 0.021(2) Uani 1 1 d . . . E 1
C36 C 0.6713(9) 0.1456(4) 0.2719(6) 0.038(3) Uani 1 1 d . . . F 1
H36A H 0.705473 0.126562 0.313380 0.057 Uiso 1 1 calc R U . F 1
H36B H 0.701463 0.142064 0.238638 0.057 Uiso 1 1 calc R U . F 1
H36C H 0.606696 0.134087 0.250893 0.057 Uiso 1 1 calc R U . F 1
C37 C 1.0605(6) 0.2318(3) 0.6199(5) 0.0177(19) Uani 1 1 d . . . G 1
H37 H 1.053984 0.199750 0.602675 0.021 Uiso 1 1 calc R U . G 1
C38 C 1.0500(7) 0.3122(3) 0.5987(5) 0.020(2) Uani 1 1 d . . . H 1
H38 H 1.035463 0.338696 0.567494 0.024 Uiso 1 1 calc R U . H 1
C39 C 1.0834(7) 0.3211(3) 0.6679(5) 0.020(2) Uani 1 1 d . . . H 1
H39 H 1.091994 0.352991 0.685640 0.024 Uiso 1 1 calc R U . H 1
C40 C 1.1043(6) 0.2811(3) 0.7114(5) 0.0158(18) Uani 1 1 d . . . H 1
C41 C 1.1487(7) 0.2476(3) 0.8249(5) 0.024(2) Uani 1 1 d . . . I 1
H41A H 1.089632 0.230044 0.812282 0.036 Uiso 1 1 calc R U . I 1
H41B H 1.169548 0.258428 0.872999 0.036 Uiso 1 1 calc R U . I 1
H41C H 1.196094 0.226292 0.819691 0.036 Uiso 1 1 calc R U . I 1
C42 C 0.8886(6) 0.2704(3) 0.3007(5) 0.020(2) Uani 1 1 d . . . J 1
H42 H 0.875131 0.300514 0.316303 0.024 Uiso 1 1 calc R U . J 1
C43 C 0.9417(7) 0.1938(3) 0.3247(5) 0.0181(19) Uani 1 1 d . . . . .
H43 H 0.966467 0.168071 0.356359 0.022 Uiso 1 1 calc R U . . .
C44 C 0.9214(7) 0.1853(3) 0.2561(5) 0.020(2) Uani 1 1 d . . . . .
H44 H 0.932384 0.154882 0.239729 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8832(6) 0.2244(3) 0.2115(5) 0.0169(19) Uani 1 1 d . . . . .
C46 C 0.8260(7) 0.2569(3) 0.0975(5) 0.019(2) Uani 1 1 d . . . . .
H46A H 0.762294 0.262566 0.094781 0.029 Uiso 1 1 calc R U . . .
H46B H 0.824301 0.248592 0.051524 0.029 Uiso 1 1 calc R U . . .
H46C H 0.863371 0.286190 0.114097 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5123(6) 0.4886(3) 0.6451(5) 0.0138(18) Uani 1 1 d . . . . .
H47 H 0.446032 0.488756 0.623440 0.017 Uiso 1 1 calc R U . . .
C48 C 0.6564(6) 0.4931(3) 0.6367(5) 0.0139(18) Uani 1 1 d . . . . .
H48 H 0.693989 0.496356 0.610260 0.017 Uiso 1 1 calc R U . . .
C49 C 0.6985(6) 0.4892(3) 0.7067(5) 0.0179(19) Uani 1 1 d . . . . .
H49 H 0.764579 0.488605 0.729621 0.022 Uiso 1 1 calc R U . . .
C50 C 0.6404(6) 0.4862(3) 0.7427(5) 0.0147(18) Uani 1 1 d . . . . .
C51 C 0.6209(7) 0.4831(4) 0.8499(5) 0.029(2) Uani 1 1 d . . . . .
H51A H 0.583384 0.512612 0.841235 0.044 Uiso 1 1 calc R U . . .
H51B H 0.658787 0.480336 0.899506 0.044 Uiso 1 1 calc R U . . .
H51C H 0.579464 0.455109 0.834703 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5764(6) -0.0571(3) 0.6288(5) 0.0135(17) Uani 1 1 d . . . . .
H52 H 0.553573 -0.083115 0.597322 0.016 Uiso 1 1 calc R U . . .
C53 C 0.5990(6) 0.0240(3) 0.6485(5) 0.018(2) Uani 1 1 d . . . . .
H53 H 0.593397 0.056294 0.632306 0.022 Uiso 1 1 calc R U . . .
C54 C 0.6417(7) 0.0156(3) 0.7186(6) 0.025(2) Uani 1 1 d . . . . .
H54 H 0.665327 0.041126 0.750897 0.029 Uiso 1 1 calc R U . . .
C55 C 0.6484(7) -0.0326(3) 0.7396(5) 0.020(2) Uani 1 1 d . . . . .
C56 C 0.6981(10) -0.0921(4) 0.8283(6) 0.046(3) Uani 1 1 d . . . . .
H56A H 0.635788 -0.105399 0.818815 0.069 Uiso 1 1 calc R U . . .
H56B H 0.735965 -0.094401 0.877962 0.069 Uiso 1 1 calc R U . . .
H56C H 0.728145 -0.110395 0.802466 0.069 Uiso 1 1 calc R U . . .
C57 C 0.4911(7) 0.3869(3) 0.3187(5) 0.022(2) Uani 1 1 d . . . . .
H57 H 0.495202 0.397551 0.362943 0.026 Uiso 1 1 calc R U . . .
C58 C 0.5643(7) 0.3637(3) 0.2483(6) 0.027(2) Uani 1 1 d . . . . .
H58 H 0.619871 0.357147 0.240789 0.032 Uiso 1 1 calc R U . . .
C59 C 0.4806(8) 0.3582(4) 0.1945(6) 0.030(2) Uani 1 1 d . . . . .
H59 H 0.477250 0.348156 0.150152 0.036 Uiso 1 1 calc R U . . .
C60 C 0.3989(7) 0.3680(3) 0.2070(5) 0.022(2) Uani 1 1 d . . . . .
C61 C 0.2311(10) 0.3724(5) 0.1711(9) 0.065(5) Uani 1 1 d . . . . .
H61A H 0.226232 0.348220 0.203662 0.097 Uiso 1 1 calc R U . . .
H61B H 0.175295 0.370961 0.128156 0.097 Uiso 1 1 calc R U . . .
H61C H 0.236380 0.404542 0.191562 0.097 Uiso 1 1 calc R U . . .
Fe1 Fe 0.99128(8) 0.50320(4) 0.74443(7) 0.0108(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50004(8) 0.24501(4) 0.49842(6) 0.0087(2) Uani 1 1 d . . . . .
Fe3 Fe 0.98010(8) 0.25089(4) 0.46070(7) 0.0106(2) Uani 1 1 d . . . . .
Fe4 Fe 0.500000 0.500000 0.500000 0.0091(3) Uani 1 2 d S . P . .
Fe5 Fe 0.500000 0.000000 0.500000 0.0101(3) Uani 1 2 d S . P . .
N1 N 1.0817(5) 0.5523(2) 0.7947(4) 0.0132(15) Uani 1 1 d . . . . .
N2 N 1.4210(5) 0.6972(2) 0.9374(4) 0.0145(15) Uani 1 1 d . . . . .
N3 N 0.9043(5) 0.4542(2) 0.6900(4) 0.0097(14) Uani 1 1 d . U . . .
N4 N 0.5937(5) 0.2937(2) 0.5440(4) 0.0165(17) Uani 1 1 d . . . . .
N5 N 0.8943(5) 0.5521(2) 0.7102(4) 0.0132(15) Uani 1 1 d . . . . .
N6 N 0.5771(5) 0.7070(2) 0.5649(4) 0.0159(16) Uani 1 1 d . . . . .
N7 N 0.4056(5) 0.1975(2) 0.4495(4) 0.0117(15) Uani 1 1 d . . . . .
N8 N 0.0872(5) 0.0459(2) 0.2813(4) 0.0146(15) Uani 1 1 d . . . . .
N9 N 0.5964(5) 0.0461(2) 0.5050(4) 0.0138(16) Uani 1 1 d . . . . .
N10 N 0.8946(5) 0.1936(3) 0.4725(4) 0.0182(17) Uani 1 1 d . . . . .
N11 N 0.4243(5) 0.0502(2) 0.5178(4) 0.0145(15) Uani 1 1 d . . . . .
N12 N 0.0921(5) 0.2001(3) 0.4779(4) 0.0149(16) Uani 1 1 d . . . . .
N13 N 0.0686(5) 0.3071(3) 0.4507(4) 0.0163(16) Uani 1 1 d . . . . .
N14 N 0.4119(5) 0.4499(2) 0.4979(4) 0.0137(15) Uani 1 1 d . . . . .
N15 N 0.5852(5) 0.4536(2) 0.4866(4) 0.0126(15) Uani 1 1 d . . . . .
N16 N 0.8717(5) 0.3026(2) 0.4467(4) 0.0153(16) Uani 1 1 d . . . . .
N17 N 0.9538(5) 0.4912(3) 0.8250(4) 0.0131(15) Uani 1 1 d . . . . .
N18 N 0.9096(5) 0.5219(2) 0.9143(4) 0.0137(15) Uani 1 1 d . . . . .
N19 N 1.0293(5) 0.5155(2) 0.6646(4) 0.0145(16) Uani 1 1 d . . . . .
N20 N 1.0922(5) 0.4850(2) 0.5847(4) 0.0161(16) Uani 1 1 d . . . . .
N21 N 0.4368(5) 0.2586(2) 0.5639(4) 0.0123(15) Uani 1 1 d . . . . .
N22 N 0.4468(5) 0.2713(3) 0.6800(4) 0.0186(17) Uani 1 1 d . . . C 1
N23 N 0.5634(5) 0.2300(2) 0.4326(4) 0.0136(15) Uani 1 1 d . . . . .
N24 N 0.6067(5) 0.1714(3) 0.3680(4) 0.0201(18) Uani 1 1 d . . . E 1
N25 N 1.0366(5) 0.2666(2) 0.5727(4) 0.0188(17) Uani 1 1 d . . . . .
N26 N 1.0926(5) 0.2363(3) 0.6890(4) 0.0175(17) Uani 1 1 d . . . . .
N27 N 0.9286(5) 0.2371(3) 0.3502(4) 0.0163(16) Uani 1 1 d . . . . .
N28 N 0.8659(5) 0.2665(3) 0.2334(4) 0.0191(17) Uani 1 1 d . . . . .
N29 N 0.5610(5) 0.4926(2) 0.6033(4) 0.0110(14) Uani 1 1 d . . . . .
N30 N 0.5485(6) 0.4846(3) 0.7119(4) 0.0173(16) Uani 1 1 d . . . . .
N31 N 0.5644(5) -0.0124(3) 0.6013(4) 0.0141(15) Uani 1 1 d . U . . .
N32 N 0.6170(5) -0.0684(3) 0.6958(4) 0.0169(16) Uani 1 1 d . . . . .
N33 N 0.5721(6) 0.3779(3) 0.3120(5) 0.0244(19) Uani 1 1 d . . . . .
N34 N 0.4032(6) 0.3824(3) 0.2689(4) 0.0212(18) Uani 1 1 d . . . . .
O1 O 0.8633(4) 0.4691(2) 0.9811(3) 0.0179(14) Uani 1 1 d . . . . .
O2 O 1.1318(5) 0.5376(2) 0.5156(4) 0.0213(15) Uani 1 1 d . . . . .
O3 O 0.3098(5) 0.2767(3) 0.6991(3) 0.0244(16) Uani 1 1 d . . . . .
O4 O 0.6719(5) 0.1950(3) 0.2903(4) 0.0295(17) Uani 1 1 d . . . . .
O5 O 1.1354(5) 0.2889(2) 0.7800(3) 0.0195(14) Uani 1 1 d . . . . .
O6 O 0.8678(5) 0.2175(2) 0.1452(4) 0.0210(14) Uani 1 1 d . . . . .
O7 O 0.6819(4) 0.4850(2) 0.8117(4) 0.0219(14) Uani 1 1 d . . . . .
O8 O 0.6897(6) -0.0420(2) 0.8071(4) 0.0327(19) Uani 1 1 d . . . . .
O9 O 0.3160(5) 0.3623(3) 0.1555(4) 0.0303(17) 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
Ag1 C1 2.045(9) . ?
Ag1 C2 2.066(9) . ?
Ag1 Ag5 3.1067(11) 2_756 ?
Ag2 C3 2.062(9) . ?
Ag2 C4 2.065(8) . ?
Ag2 Ag8 3.1216(11) . ?
Ag3 C5 2.070(8) . ?
Ag3 C6 2.094(8) . ?
Ag3 Ag7 2.9710(11) 3_666 ?
Ag4 C8 2.065(8) . ?
Ag4 C7 2.077(9) . ?
Ag4 Ag6 3.0402(11) . ?
Ag5 C9 2.062(8) . ?
Ag5 C10 2.068(9) . ?
Ag6 C11 2.079(8) . ?
Ag6 C12 2.093(9) . ?
Ag7 C14 2.057(9) . ?
Ag7 C13 2.071(9) . ?
Ag8 C15 2.053(9) . ?
Ag8 C16 2.063(9) . ?
C1 N1 1.156(11) . ?
C2 N2 1.144(11) . ?
C3 N3 1.157(11) . ?
C4 N4 1.144(11) . ?
C5 N5 1.150(11) . ?
C6 N6 1.128(11) . ?
C7 N7 1.137(11) . ?
C8 N8 1.143(11) . ?
C9 N9 1.149(11) . ?
C10 N10 1.137(11) . ?
C11 N11 1.140(11) . ?
C12 N12 1.133(11) . ?
C13 N13 1.137(11) . ?
C14 N14 1.149(11) . ?
C15 N15 1.154(11) . ?
C16 N16 1.147(11) . ?
C17 N17 1.332(11) . ?
C17 N18 1.352(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.352(13) . ?
C18 N17 1.369(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(12) . ?
C19 H19 0.9500 . ?
C20 N18 1.337(11) . ?
C20 O1 1.348(11) . ?
C21 O1 1.450(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N20 1.327(12) . ?
C22 N19 1.346(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.337(13) . ?
C23 N19 1.365(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(12) . ?
C24 H24 0.9500 . ?
C25 N20 1.308(11) . ?
C25 O2 1.348(12) . ?
C26 O2 1.435(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N21 1.317(12) . ?
C27 N22 1.349(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(13) . ?
C28 N21 1.373(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(13) . ?
C29 H29 0.9500 . ?
C30 N22 1.328(12) . ?
C30 O3 1.335(11) . ?
C31 O3 1.444(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N23 1.314(10) . ?
C32 N24 1.333(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(13) . ?
C33 N23 1.374(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(13) . ?
C34 H34 0.9500 . ?
C35 N24 1.314(12) . ?
C35 O4 1.337(12) . ?
C36 O4 1.424(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N25 1.330(12) . ?
C37 N26 1.342(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.360(13) . ?
C38 N25 1.362(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(13) . ?
C39 H39 0.9500 . ?
C40 N26 1.316(11) . ?
C40 O5 1.346(11) . ?
C41 O5 1.444(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N28 1.319(13) . ?
C42 N27 1.348(12) . ?
C42 H42 0.9500 . ?
C43 N27 1.360(11) . ?
C43 C44 1.366(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(13) . ?
C44 H44 0.9500 . ?
C45 N28 1.319(11) . ?
C45 O6 1.329(11) . ?
C46 O6 1.454(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N30 1.297(12) . ?
C47 N29 1.362(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.359(13) . ?
C48 N29 1.372(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(13) . ?
C49 H49 0.9500 . ?
C50 N30 1.319(12) . ?
C50 O7 1.338(11) . ?
C51 O7 1.455(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N32 1.335(11) . ?
C52 N31 1.349(11) . ?
C52 H52 0.9500 . ?
C53 N31 1.369(11) . ?
C53 C54 1.378(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(13) . ?
C54 H54 0.9500 . ?
C55 N32 1.311(12) . ?
C55 O8 1.335(12) . ?
C56 O8 1.451(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N33 1.338(13) . ?
C57 N34 1.368(12) . ?
C57 H57 0.9500 . ?
C58 N33 1.350(14) . ?
C58 C59 1.362(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.415(14) . ?
C59 H59 0.9500 . ?
C60 N34 1.332(13) . ?
C60 O9 1.333(11) . ?
C61 O9 1.498(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Fe1 N8 1.945(7) 4_666 ?
Fe1 N3 1.945(7) . ?
Fe1 N5 1.946(7) . ?
Fe1 N1 1.947(7) . ?
Fe1 N19 2.002(8) . ?
Fe1 N17 2.010(8) . ?
Fe2 N6 1.935(8) 3_666 ?
Fe2 N4 1.944(7) . ?
Fe2 N7 1.944(7) . ?
Fe2 N2 1.949(7) 2_746 ?
Fe2 N21 2.003(7) . ?
Fe2 N23 2.017(8) . ?
Fe3 N13 2.140(7) 1_655 ?
Fe3 N16 2.142(7) . ?
Fe3 N10 2.143(7) . ?
Fe3 N12 2.156(7) 1_655 ?
Fe3 N27 2.172(8) . ?
Fe3 N25 2.207(9) . ?
Fe4 N14 1.937(7) . ?
Fe4 N14 1.937(7) 3_666 ?
Fe4 N15 1.940(7) 3_666 ?
Fe4 N15 1.941(7) . ?
Fe4 N29 2.010(8) . ?
Fe4 N29 2.010(8) 3_666 ?
Fe5 N9 1.939(7) . ?
Fe5 N9 1.939(7) 3_656 ?
Fe5 N11 1.947(7) . ?
Fe5 N11 1.947(7) 3_656 ?
Fe5 N31 1.997(8) 3_656 ?
Fe5 N31 1.997(8) . ?

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 Ag1 C2 178.4(4) . . ?
C1 Ag1 Ag5 91.3(3) . 2_756 ?
C2 Ag1 Ag5 87.3(3) . 2_756 ?
C3 Ag2 C4 172.1(4) . . ?
C3 Ag2 Ag8 106.5(3) . . ?
C4 Ag2 Ag8 81.1(3) . . ?
C5 Ag3 C6 166.2(4) . . ?
C5 Ag3 Ag7 85.1(3) . 3_666 ?
C6 Ag3 Ag7 82.2(3) . 3_666 ?
C8 Ag4 C7 177.2(4) . . ?
C8 Ag4 Ag6 109.0(3) . . ?
C7 Ag4 Ag6 68.3(3) . . ?
C9 Ag5 C10 176.4(3) . . ?
C9 Ag5 Ag1 69.8(3) . 2_746 ?
C10 Ag5 Ag1 111.0(3) . 2_746 ?
C11 Ag6 C12 175.1(4) . . ?
C11 Ag6 Ag4 82.4(3) . . ?
C12 Ag6 Ag4 93.8(3) . . ?
C14 Ag7 C13 176.2(4) . . ?
C14 Ag7 Ag3 78.3(3) . 3_666 ?
C13 Ag7 Ag3 105.1(3) . 3_666 ?
C15 Ag8 C16 169.9(4) . . ?
C15 Ag8 Ag2 67.7(3) . . ?
C16 Ag8 Ag2 102.4(3) . . ?
N1 C1 Ag1 175.7(8) . . ?
N2 C2 Ag1 166.3(8) . . ?
N3 C3 Ag2 174.7(9) . . ?
N4 C4 Ag2 174.5(9) . . ?
N5 C5 Ag3 175.1(9) . . ?
N6 C6 Ag3 171.8(8) . . ?
N7 C7 Ag4 176.2(8) . . ?
N8 C8 Ag4 175.5(8) . . ?
N9 C9 Ag5 176.2(8) . . ?
N10 C10 Ag5 174.9(8) . . ?
N11 C11 Ag6 170.7(9) . . ?
N12 C12 Ag6 177.3(8) . . ?
N13 C13 Ag7 175.0(8) . . ?
N14 C14 Ag7 169.3(9) . . ?
N15 C15 Ag8 177.1(8) . . ?
N16 C16 Ag8 176.9(9) . . ?
N17 C17 N18 125.2(8) . . ?
N17 C17 H17 117.4 . . ?
N18 C17 H17 117.4 . . ?
C19 C18 N17 123.5(8) . . ?
C19 C18 H18 118.3 . . ?
N17 C18 H18 118.3 . . ?
C18 C19 C20 115.4(8) . . ?
C18 C19 H19 122.3 . . ?
C20 C19 H19 122.3 . . ?
N18 C20 O1 119.5(8) . . ?
N18 C20 C19 122.9(8) . . ?
O1 C20 C19 117.6(8) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N20 C22 N19 126.9(9) . . ?
N20 C22 H22 116.5 . . ?
N19 C22 H22 116.5 . . ?
C24 C23 N19 123.7(8) . . ?
C24 C23 H23 118.2 . . ?
N19 C23 H23 118.2 . . ?
C23 C24 C25 115.8(8) . . ?
C23 C24 H24 122.1 . . ?
C25 C24 H24 122.1 . . ?
N20 C25 O2 119.7(8) . . ?
N20 C25 C24 123.6(9) . . ?
O2 C25 C24 116.7(8) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N21 C27 N22 128.4(8) . . ?
N21 C27 H27 115.8 . . ?
N22 C27 H27 115.8 . . ?
C29 C28 N21 121.9(9) . . ?
C29 C28 H28 119.0 . . ?
N21 C28 H28 119.0 . . ?
C28 C29 C30 116.5(8) . . ?
C28 C29 H29 121.7 . . ?
C30 C29 H29 121.7 . . ?
N22 C30 O3 120.4(9) . . ?
N22 C30 C29 123.7(9) . . ?
O3 C30 C29 115.9(8) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N23 C32 N24 127.2(9) . . ?
N23 C32 H32 116.4 . . ?
N24 C32 H32 116.4 . . ?
C34 C33 N23 121.8(8) . . ?
C34 C33 H33 119.1 . . ?
N23 C33 H33 119.1 . . ?
C33 C34 C35 117.3(9) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N24 C35 O4 121.5(9) . . ?
N24 C35 C34 122.0(9) . . ?
O4 C35 C34 116.4(9) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N25 C37 N26 128.1(8) . . ?
N25 C37 H37 116.0 . . ?
N26 C37 H37 116.0 . . ?
C39 C38 N25 122.0(9) . . ?
C39 C38 H38 119.0 . . ?
N25 C38 H38 119.0 . . ?
C38 C39 C40 116.8(9) . . ?
C38 C39 H39 121.6 . . ?
C40 C39 H39 121.6 . . ?
N26 C40 O5 118.4(8) . . ?
N26 C40 C39 123.7(9) . . ?
O5 C40 C39 117.9(8) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N28 C42 N27 128.3(9) . . ?
N28 C42 H42 115.8 . . ?
N27 C42 H42 115.8 . . ?
N27 C43 C44 123.8(9) . . ?
N27 C43 H43 118.1 . . ?
C44 C43 H43 118.1 . . ?
C43 C44 C45 115.6(9) . . ?
C43 C44 H44 122.2 . . ?
C45 C44 H44 122.2 . . ?
N28 C45 O6 120.8(9) . . ?
N28 C45 C44 122.8(9) . . ?
O6 C45 C44 116.4(8) . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N30 C47 N29 125.6(8) . . ?
N30 C47 H47 117.2 . . ?
N29 C47 H47 117.2 . . ?
C49 C48 N29 121.8(8) . . ?
C49 C48 H48 119.1 . . ?
N29 C48 H48 119.1 . . ?
C48 C49 C50 116.6(8) . . ?
C48 C49 H49 121.7 . . ?
C50 C49 H49 121.7 . . ?
N30 C50 O7 120.5(8) . . ?
N30 C50 C49 123.0(9) . . ?
O7 C50 C49 116.5(8) . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N32 C52 N31 126.5(8) . . ?
N32 C52 H52 116.7 . . ?
N31 C52 H52 116.7 . . ?
N31 C53 C54 122.6(9) . . ?
N31 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C55 116.3(9) . . ?
C53 C54 H54 121.8 . . ?
C55 C54 H54 121.8 . . ?
N32 C55 O8 119.5(9) . . ?
N32 C55 C54 122.7(9) . . ?
O8 C55 C54 117.8(9) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N33 C57 N34 127.1(9) . . ?
N33 C57 H57 116.5 . . ?
N34 C57 H57 116.5 . . ?
N33 C58 C59 123.0(10) . . ?
N33 C58 H58 118.5 . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C60 117.4(10) . . ?
C58 C59 H59 121.3 . . ?
C60 C59 H59 121.3 . . ?
N34 C60 O9 119.6(9) . . ?
N34 C60 C59 121.6(9) . . ?
O9 C60 C59 118.7(9) . . ?
O9 C61 H61A 109.5 . . ?
O9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N8 Fe1 N3 89.7(3) 4_666 . ?
N8 Fe1 N5 178.1(3) 4_666 . ?
N3 Fe1 N5 90.5(3) . . ?
N8 Fe1 N1 89.6(3) 4_666 . ?
N3 Fe1 N1 176.5(3) . . ?
N5 Fe1 N1 90.3(3) . . ?
N8 Fe1 N19 91.5(3) 4_666 . ?
N3 Fe1 N19 89.4(3) . . ?
N5 Fe1 N19 90.4(3) . . ?
N1 Fe1 N19 87.2(3) . . ?
N8 Fe1 N17 88.5(3) 4_666 . ?
N3 Fe1 N17 91.0(3) . . ?
N5 Fe1 N17 89.7(3) . . ?
N1 Fe1 N17 92.4(3) . . ?
N19 Fe1 N17 179.6(3) . . ?
N6 Fe2 N4 90.4(3) 3_666 . ?
N6 Fe2 N7 87.9(3) 3_666 . ?
N4 Fe2 N7 177.8(3) . . ?
N6 Fe2 N2 179.3(3) 3_666 2_746 ?
N4 Fe2 N2 89.0(3) . 2_746 ?
N7 Fe2 N2 92.7(3) . 2_746 ?
N6 Fe2 N21 90.2(3) 3_666 . ?
N4 Fe2 N21 90.2(3) . . ?
N7 Fe2 N21 91.2(3) . . ?
N2 Fe2 N21 89.9(3) 2_746 . ?
N6 Fe2 N23 90.5(3) 3_666 . ?
N4 Fe2 N23 90.6(3) . . ?
N7 Fe2 N23 88.0(3) . . ?
N2 Fe2 N23 89.3(3) 2_746 . ?
N21 Fe2 N23 178.9(3) . . ?
N13 Fe3 N16 89.8(3) 1_655 . ?
N13 Fe3 N10 178.5(3) 1_655 . ?
N16 Fe3 N10 91.5(3) . . ?
N13 Fe3 N12 89.3(3) 1_655 1_655 ?
N16 Fe3 N12 178.0(3) . 1_655 ?
N10 Fe3 N12 89.4(3) . 1_655 ?
N13 Fe3 N27 90.7(3) 1_655 . ?
N16 Fe3 N27 91.4(3) . . ?
N10 Fe3 N27 90.0(3) . . ?
N12 Fe3 N27 90.4(3) 1_655 . ?
N13 Fe3 N25 87.3(3) 1_655 . ?
N16 Fe3 N25 89.1(3) . . ?
N10 Fe3 N25 92.0(3) . . ?
N12 Fe3 N25 89.2(3) 1_655 . ?
N27 Fe3 N25 177.9(3) . . ?
N14 Fe4 N14 180.0 . 3_666 ?
N14 Fe4 N15 88.0(3) . 3_666 ?
N14 Fe4 N15 92.0(3) 3_666 3_666 ?
N14 Fe4 N15 92.0(3) . . ?
N14 Fe4 N15 88.0(3) 3_666 . ?
N15 Fe4 N15 180.0 3_666 . ?
N14 Fe4 N29 89.3(3) . . ?
N14 Fe4 N29 90.7(3) 3_666 . ?
N15 Fe4 N29 88.7(3) 3_666 . ?
N15 Fe4 N29 91.3(3) . . ?
N14 Fe4 N29 90.7(3) . 3_666 ?
N14 Fe4 N29 89.3(3) 3_666 3_666 ?
N15 Fe4 N29 91.3(3) 3_666 3_666 ?
N15 Fe4 N29 88.7(3) . 3_666 ?
N29 Fe4 N29 180.0(4) . 3_666 ?
N9 Fe5 N9 180.0 . 3_656 ?
N9 Fe5 N11 91.5(3) . . ?
N9 Fe5 N11 88.5(3) 3_656 . ?
N9 Fe5 N11 88.5(3) . 3_656 ?
N9 Fe5 N11 91.5(3) 3_656 3_656 ?
N11 Fe5 N11 180.0(7) . 3_656 ?
N9 Fe5 N31 90.3(3) . 3_656 ?
N9 Fe5 N31 89.7(3) 3_656 3_656 ?
N11 Fe5 N31 89.3(3) . 3_656 ?
N11 Fe5 N31 90.7(3) 3_656 3_656 ?
N9 Fe5 N31 89.7(3) . . ?
N9 Fe5 N31 90.3(3) 3_656 . ?
N11 Fe5 N31 90.7(3) . . ?
N11 Fe5 N31 89.3(3) 3_656 . ?
N31 Fe5 N31 180.0(4) 3_656 . ?
C1 N1 Fe1 170.3(8) . . ?
C2 N2 Fe2 170.2(8) . 2_756 ?
C3 N3 Fe1 178.0(8) . . ?
C4 N4 Fe2 178.9(9) . . ?
C5 N5 Fe1 175.1(8) . . ?
C6 N6 Fe2 176.1(8) . 3_666 ?
C7 N7 Fe2 173.1(7) . . ?
C8 N8 Fe1 176.4(8) . 4_465 ?
C9 N9 Fe5 174.8(8) . . ?
C10 N10 Fe3 174.6(8) . . ?
C11 N11 Fe5 171.9(8) . . ?
C12 N12 Fe3 177.7(8) . 1_455 ?
C13 N13 Fe3 166.1(8) . 1_455 ?
C14 N14 Fe4 175.9(7) . . ?
C15 N15 Fe4 175.6(8) . . ?
C16 N16 Fe3 173.0(8) . . ?
C17 N17 C18 116.4(8) . . ?
C17 N17 Fe1 122.0(6) . . ?
C18 N17 Fe1 121.5(6) . . ?
C20 N18 C17 116.4(8) . . ?
C22 N19 C23 114.1(8) . . ?
C22 N19 Fe1 122.4(6) . . ?
C23 N19 Fe1 123.3(6) . . ?
C25 N20 C22 115.8(8) . . ?
C27 N21 C28 115.3(8) . . ?
C27 N21 Fe2 123.5(6) . . ?
C28 N21 Fe2 121.1(6) . . ?
C30 N22 C27 114.1(8) . . ?
C32 N23 C33 114.9(8) . . ?
C32 N23 Fe2 121.7(6) . . ?
C33 N23 Fe2 123.3(6) . . ?
C35 N24 C32 116.8(8) . . ?
C37 N25 C38 115.0(9) . . ?
C37 N25 Fe3 122.0(6) . . ?
C38 N25 Fe3 123.0(6) . . ?
C40 N26 C37 114.5(8) . . ?
C42 N27 C43 113.4(8) . . ?
C42 N27 Fe3 124.8(6) . . ?
C43 N27 Fe3 121.6(6) . . ?
C42 N28 C45 115.9(8) . . ?
C47 N29 C48 115.3(8) . . ?
C47 N29 Fe4 123.5(6) . . ?
C48 N29 Fe4 121.2(6) . . ?
C47 N30 C50 117.6(8) . . ?
C52 N31 C53 114.7(8) . . ?
C52 N31 Fe5 122.8(6) . . ?
C53 N31 Fe5 122.5(6) . . ?
C55 N32 C52 117.1(8) . . ?
C57 N33 C58 115.2(9) . . ?
C60 N34 C57 115.6(9) . . ?
C20 O1 C21 118.1(7) . . ?
C25 O2 C26 115.9(7) . . ?
C30 O3 C31 116.6(8) . . ?
C35 O4 C36 116.6(8) . . ?
C40 O5 C41 118.0(7) . . ?
C45 O6 C46 117.5(7) . . ?
C50 O7 C51 116.7(7) . . ?
C55 O8 C56 117.4(8) . . ?
C60 O9 C61 117.1(9) . . ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.241


_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 2191447'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C31 H28 Au4 Fe2 N17 O5'
_chemical_formula_weight         1618.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   29.201(4)
_cell_length_b                   10.9601(14)
_cell_length_c                   14.0059(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.275(2)
_cell_angle_gamma                90
_cell_volume                     4482.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6527
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_F_000             2964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    13.729
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.191
_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  0.468132
_exptl_absorpt_correction_T_max  0.746011
_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            6408
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.395
_diffrn_reflns_theta_max         30.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6408
_reflns_number_gt                5059
_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+0.5080P] 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         6408
_refine_ls_number_parameters     368
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1337
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_restrained_S_all      0.872
_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
N7A N 0.4679(11) 0.318(3) 0.489(2) 0.033(6) Uani 0.522(13) 1 d . . P A 1
C11A C 0.4221(6) 0.303(2) 0.4722(19) 0.040(5) Uani 0.522(13) 1 d . . P A 1
H11A H 0.403326 0.370813 0.465834 0.048 Uiso 0.522(13) 1 calc R U P A 1
C12A C 0.4040(11) 0.191(3) 0.465(2) 0.050(8) Uani 0.522(13) 1 d . . P A 1
H12A H 0.374148 0.179025 0.443911 0.059 Uiso 0.522(13) 1 calc R U P A 1
C13A C 0.4300(9) 0.098(3) 0.490(2) 0.044(7) Uani 0.522(13) 1 d . . P A 1
N8A N 0.4740(7) 0.1022(18) 0.506(2) 0.059(8) Uani 0.522(13) 1 d . . P A 1
C10A C 0.4907(6) 0.219(3) 0.5031(18) 0.046(6) Uani 0.522(13) 1 d . . P A 1
H10A H 0.522021 0.227210 0.512795 0.055 Uiso 0.522(13) 1 calc R U P A 1
O2A O 0.4091(7) -0.018(2) 0.492(2) 0.080(8) Uani 0.522(13) 1 d . . P A 1
C14A C 0.438(2) -0.118(3) 0.518(4) 0.12(2) Uani 0.522(13) 1 d . . P A 1
H14A H 0.453189 -0.147441 0.461681 0.173 Uiso 0.522(13) 1 calc R U P A 1
H14B H 0.419423 -0.182506 0.543922 0.173 Uiso 0.522(13) 1 calc R U P A 1
H14C H 0.459945 -0.092109 0.563998 0.173 Uiso 0.522(13) 1 calc R U P A 1
C53A C 0.500000 -0.041(4) 0.250000 0.10(2) Uani 0.466(12) 2 d S T P B 1
H53A H 0.500000 -0.125447 0.250002 0.120 Uiso 0.466(12) 2 calc R U P B 1
C52A C 0.4601(9) 0.032(3) 0.240(3) 0.058(8) Uani 0.466(12) 1 d . . P B 1
N9A N 0.4598(12) 0.148(3) 0.241(3) 0.088(11) Uani 0.466(12) 1 d . . P B 1
C51A C 0.500000 0.197(9) 0.250000 0.12(3) Uani 0.466(12) 2 d S T P B 1
H51A H 0.500001 0.282279 0.250000 0.148 Uiso 0.466(12) 2 calc R U P B 1
O3A O 0.4242(10) -0.032(2) 0.234(4) 0.106(14) Uani 0.466(12) 1 d . . P B 1
C54A C 0.3805(11) 0.030(2) 0.234(4) 0.076(12) Uani 0.466(12) 1 d . U P B 1
H54A H 0.367313 0.026097 0.296186 0.114 Uiso 0.466(12) 1 calc R U P B 1
H54B H 0.360265 -0.008691 0.188546 0.114 Uiso 0.466(12) 1 calc R U P B 1
H54C H 0.384860 0.113682 0.215786 0.114 Uiso 0.466(12) 1 calc R U P B 1
N7B N 0.4656(12) 0.333(3) 0.456(2) 0.029(6) Uani 0.478(13) 1 d . . P A 2
C11B C 0.4448(11) 0.251(4) 0.5181(18) 0.059(9) Uani 0.478(13) 1 d . U P A 2
H11B H 0.448147 0.268884 0.582687 0.071 Uiso 0.478(13) 1 calc R U P A 2
C12B C 0.421(4) 0.154(7) 0.498(5) 0.15(5) Uani 0.478(13) 1 d . U P A 2
H12B H 0.405417 0.106996 0.542362 0.184 Uiso 0.478(13) 1 calc R U P A 2
C13B C 0.424(2) 0.128(4) 0.391(3) 0.097(17) Uani 0.478(13) 1 d . U P A 2
N8B N 0.4460(11) 0.192(3) 0.3322(16) 0.068(8) Uani 0.522(13) 1 d . . P A 2
C10B C 0.4657(10) 0.292(3) 0.3677(19) 0.044(6) Uani 0.478(13) 1 d . . P A 2
H10B H 0.481637 0.339990 0.324112 0.053 Uiso 0.478(13) 1 calc R U P A 2
O2B O 0.4010(18) 0.024(3) 0.367(3) 0.153(19) Uani 0.478(13) 1 d D . P A 2
C14B C 0.403(2) 0.001(8) 0.262(4) 0.17(3) Uani 0.478(13) 1 d D U P A 2
H14D H 0.433827 -0.016621 0.243584 0.262 Uiso 0.478(13) 1 calc R U P A 2
H14E H 0.392500 0.072720 0.228444 0.262 Uiso 0.478(13) 1 calc R U P A 2
H14F H 0.383533 -0.066554 0.245693 0.262 Uiso 0.478(13) 1 calc R U P A 2
Au1 Au 0.36595(2) 0.61863(4) 0.73288(3) 0.03553(12) Uani 1 1 d . . . . .
Au2 Au 0.38597(2) 0.66875(4) 1.24144(3) 0.03743(13) Uani 1 1 d . . . . .
C1 C 0.3185(4) 0.6572(11) 0.8284(8) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.4157(4) 0.5838(11) 0.6400(8) 0.039(3) Uani 1 1 d . . . . .
C3 C 0.3354(3) 0.7149(11) 1.1527(8) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.4362(4) 0.6174(13) 1.3290(9) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.2120(4) 0.4831(14) 0.9755(10) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.209049 0.512120 0.913346 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2354(5) 0.5139(14) 1.1275(8) 0.048(3) Uani 1 1 d . . . . .
H6 H 0.247370 0.562821 1.175761 0.058 Uiso 1 1 calc R U . . .
C7 C 0.2250(5) 0.3985(14) 1.1491(10) 0.056(4) Uani 1 1 d . . . . .
H7 H 0.230516 0.367023 1.209717 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2053(4) 0.3257(12) 1.0756(10) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.1719(7) 0.1390(16) 1.0239(13) 0.068(4) Uani 1 1 d . . . . .
H9A H 0.142979 0.175352 1.008034 0.102 Uiso 1 1 calc R U . . .
H9B H 0.167058 0.058205 1.048328 0.102 Uiso 1 1 calc R U . . .
H9C H 0.190626 0.134836 0.967829 0.102 Uiso 1 1 calc R U . . .
Fe1 Fe 0.250000 0.750000 1.000000 0.0264(4) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0230(4) Uani 1 2 d S . P . .
N1 N 0.2923(3) 0.6824(10) 0.8851(7) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.4448(3) 0.5579(11) 0.5902(7) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.3066(3) 0.7359(10) 1.0988(7) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.4622(3) 0.5807(12) 1.3821(7) 0.047(3) Uani 1 1 d . . . . .
N5 N 0.2295(3) 0.5641(10) 1.0406(7) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.1990(4) 0.3718(11) 0.9888(9) 0.050(3) Uani 1 1 d . . . . .
O1 O 0.1946(4) 0.2118(11) 1.0953(8) 0.061(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
N7A C10A 1.29(4) . ?
N7A C11A 1.37(4) . ?
N7A Fe2 2.21(3) . ?
C11A C12A 1.34(4) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.31(6) . ?
C12A H12A 0.9300 . ?
C13A N8A 1.30(3) . ?
C13A O2A 1.42(4) . ?
N8A C10A 1.37(4) . ?
C10A H10A 0.9300 . ?
O2A C14A 1.42(4) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C53A C52A 1.41(3) 2_655 ?
C53A C52A 1.41(3) . ?
C53A H53A 0.9300 . ?
C52A O3A 1.27(4) . ?
C52A N9A 1.27(5) . ?
N9A C51A 1.30(6) . ?
C51A H51A 0.9300 . ?
O3A C54A 1.45(5) . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
N7B C10B 1.31(4) . ?
N7B C11B 1.39(4) . ?
N7B Fe2 2.18(4) . ?
C11B C12B 1.30(9) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.53(9) . ?
C12B H12B 0.9300 . ?
C13B N8B 1.26(5) . ?
C13B O2B 1.37(5) . ?
N8B C10B 1.34(4) . ?
C10B H10B 0.9300 . ?
O2B C14B 1.50(2) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
Au1 C1 1.977(13) . ?
Au1 C2 1.992(11) . ?
Au1 Au2 3.2056(7) 6_565 ?
Au2 C4 1.989(10) . ?
Au2 C3 1.990(9) . ?
C1 N1 1.140(15) . ?
C2 N2 1.136(15) . ?
C3 N3 1.151(13) . ?
C4 N4 1.133(14) . ?
C5 N6 1.291(19) . ?
C5 N5 1.370(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.33(2) . ?
C6 N5 1.347(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(19) . ?
C7 H7 0.9300 . ?
C8 O1 1.316(17) . ?
C8 N6 1.329(17) . ?
C9 O1 1.44(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Fe1 N3 2.156(9) . ?
Fe1 N3 2.156(9) 7_567 ?
Fe1 N1 2.163(9) 7_567 ?
Fe1 N1 2.163(9) . ?
Fe1 N5 2.199(11) 7_567 ?
Fe1 N5 2.199(11) . ?
Fe2 N2 2.149(10) . ?
Fe2 N2 2.149(10) 5_666 ?
Fe2 N4 2.170(9) 5_667 ?
Fe2 N4 2.170(9) 1_554 ?

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
C10A N7A C11A 115(3) . . ?
C10A N7A Fe2 122(2) . . ?
C11A N7A Fe2 123(2) . . ?
C12A C11A N7A 121(3) . . ?
C12A C11A H11A 119.6 . . ?
N7A C11A H11A 119.6 . . ?
C13A C12A C11A 117(3) . . ?
C13A C12A H12A 121.3 . . ?
C11A C12A H12A 121.3 . . ?
N8A C13A C12A 126(3) . . ?
N8A C13A O2A 117(3) . . ?
C12A C13A O2A 117(2) . . ?
C13A N8A C10A 112(2) . . ?
N7A C10A N8A 128(2) . . ?
N7A C10A H10A 116.2 . . ?
N8A C10A H10A 116.2 . . ?
C13A O2A C14A 117(3) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C52A C53A C52A 112(4) 2_655 . ?
C52A C53A H53A 124.1 2_655 . ?
C52A C53A H53A 124.1 . . ?
O3A C52A N9A 123(3) . . ?
O3A C52A C53A 112(3) . . ?
N9A C52A C53A 124(3) . . ?
C52A N9A C51A 114(5) . . ?
N9A C51A N9A 130(9) 2_655 . ?
N9A C51A H51A 114.8 2_655 . ?
N9A C51A H51A 114.8 . . ?
C52A O3A C54A 118(2) . . ?
O3A C54A H54A 109.5 . . ?
O3A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O3A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C10B N7B C11B 112(3) . . ?
C10B N7B Fe2 123(2) . . ?
C11B N7B Fe2 124(2) . . ?
C12B C11B N7B 129(4) . . ?
C12B C11B H11B 115.7 . . ?
N7B C11B H11B 115.7 . . ?
C11B C12B C13B 109(4) . . ?
C11B C12B H12B 125.3 . . ?
C13B C12B H12B 125.3 . . ?
N8B C13B O2B 124(4) . . ?
N8B C13B C12B 125(4) . . ?
O2B C13B C12B 112(5) . . ?
C13B N8B C10B 116(3) . . ?
N7B C10B N8B 129(3) . . ?
N7B C10B H10B 115.7 . . ?
N8B C10B H10B 115.7 . . ?
C13B O2B C14B 111(4) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C1 Au1 C2 177.5(5) . . ?
C1 Au1 Au2 108.3(4) . 6_565 ?
C2 Au1 Au2 72.7(4) . 6_565 ?
C4 Au2 C3 178.3(5) . . ?
C4 Au2 Au1 83.1(4) . 6_566 ?
C3 Au2 Au1 95.3(3) . 6_566 ?
N1 C1 Au1 177.4(11) . . ?
N2 C2 Au1 175.8(11) . . ?
N3 C3 Au2 176.4(11) . . ?
N4 C4 Au2 173.9(12) . . ?
N6 C5 N5 128.7(13) . . ?
N6 C5 H5 115.7 . . ?
N5 C5 H5 115.7 . . ?
C7 C6 N5 124.3(12) . . ?
C7 C6 H6 117.8 . . ?
N5 C6 H6 117.8 . . ?
C6 C7 C8 117.3(12) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
O1 C8 N6 121.4(12) . . ?
O1 C8 C7 118.4(12) . . ?
N6 C8 C7 120.2(12) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 Fe1 N3 180.0 . 7_567 ?
N3 Fe1 N1 89.2(4) . 7_567 ?
N3 Fe1 N1 90.8(4) 7_567 7_567 ?
N3 Fe1 N1 90.8(4) . . ?
N3 Fe1 N1 89.2(4) 7_567 . ?
N1 Fe1 N1 180.0 7_567 . ?
N3 Fe1 N5 91.3(4) . 7_567 ?
N3 Fe1 N5 88.7(4) 7_567 7_567 ?
N1 Fe1 N5 91.8(4) 7_567 7_567 ?
N1 Fe1 N5 88.2(4) . 7_567 ?
N3 Fe1 N5 88.7(4) . . ?
N3 Fe1 N5 91.3(4) 7_567 . ?
N1 Fe1 N5 88.2(4) 7_567 . ?
N1 Fe1 N5 91.8(4) . . ?
N5 Fe1 N5 180.0(5) 7_567 . ?
N2 Fe2 N2 180.0 . 5_666 ?
N2 Fe2 N4 93.0(4) . 5_667 ?
N2 Fe2 N4 87.0(4) 5_666 5_667 ?
N2 Fe2 N4 87.0(4) . 1_554 ?
N2 Fe2 N4 93.0(4) 5_666 1_554 ?
N4 Fe2 N4 180.0 5_667 1_554 ?
N2 Fe2 N7B 94.0(10) . . ?
N2 Fe2 N7B 86.0(10) 5_666 . ?
N4 Fe2 N7B 96.1(7) 5_667 . ?
N4 Fe2 N7B 83.9(7) 1_554 . ?
N2 Fe2 N7B 86.0(10) . 5_666 ?
N2 Fe2 N7B 94.0(10) 5_666 5_666 ?
N4 Fe2 N7B 83.9(7) 5_667 5_666 ?
N4 Fe2 N7B 96.1(7) 1_554 5_666 ?
N2 Fe2 N7A 90.6(10) . 5_666 ?
N2 Fe2 N7A 89.4(10) 5_666 5_666 ?
N4 Fe2 N7A 95.6(7) 5_667 5_666 ?
N4 Fe2 N7A 84.4(7) 1_554 5_666 ?
N2 Fe2 N7A 89.4(10) . . ?
N2 Fe2 N7A 90.6(10) 5_666 . ?
N4 Fe2 N7A 84.4(7) 5_667 . ?
N4 Fe2 N7A 95.6(7) 1_554 . ?
N7A Fe2 N7A 180.0 5_666 . ?
C1 N1 Fe1 171.4(10) . . ?
C2 N2 Fe2 177.0(11) . . ?
C3 N3 Fe1 172.3(11) . . ?
C4 N4 Fe2 168.5(10) . 1_556 ?
C6 N5 C5 112.5(12) . . ?
C6 N5 Fe1 125.4(9) . . ?
C5 N5 Fe1 122.0(9) . . ?
C5 N6 C8 116.8(12) . . ?
C8 O1 C9 119.3(12) . . ?

_refine_diff_density_max         2.361
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.252


_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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2191450'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C31 H28 Ag4 Fe2 N17 O5'
_chemical_formula_weight         1261.88

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.896(6)
_cell_length_b                   10.623(3)
_cell_length_c                   14.044(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.033(4)
_cell_angle_gamma                90
_cell_volume                     4310.9(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5289
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.42

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.495
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.810
_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  0.62
_exptl_absorpt_correction_T_max  0.81
_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            15149
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         28.785
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5581
_reflns_number_gt                4930
_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.,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+0.6143P] 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         5581
_refine_ls_number_parameters     305
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.818
_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
Ag1 Ag 0.62891(2) 0.38019(4) 0.76721(3) 0.02875(11) Uani 1 1 d . . . . .
Ag2 Ag 0.88866(2) 0.16706(4) 0.74506(3) 0.03371(12) Uani 1 1 d . . . . .
C1 C 0.6805(2) 0.3386(5) 0.6734(4) 0.0260(11) Uani 1 1 d . . . . .
C2 C 0.57775(19) 0.4261(5) 0.8622(4) 0.0242(10) Uani 1 1 d . . . . .
C3 C 0.83609(19) 0.2137(5) 0.6515(4) 0.0258(10) Uani 1 1 d . . . . .
C4 C 0.9385(2) 0.1159(6) 0.8425(4) 0.0313(13) Uani 1 1 d . . . . .
Fe1 Fe 0.750000 0.250000 0.500000 0.01584(18) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 1.000000 0.01471(17) Uani 1 2 d S . P . .
N1 N 0.70730(16) 0.3143(4) 0.6150(3) 0.0245(9) Uani 1 1 d . . . . .
N2 N 0.54895(14) 0.4554(4) 0.9130(3) 0.0192(8) Uani 1 1 d . . . . .
N3 N 0.80662(15) 0.2347(4) 0.5978(3) 0.0217(9) Uani 1 1 d . . . . .
N4 N 0.96375(16) 0.0744(5) 0.8980(3) 0.0292(10) Uani 1 1 d . . . . .
N5 N 0.77078(16) 0.4464(4) 0.4623(3) 0.0230(9) Uani 1 1 d . . . . .
N6 N 0.80265(19) 0.6411(5) 0.5139(4) 0.0297(10) Uani 1 1 d . . . . .
C5 C 0.78865(19) 0.5217(5) 0.5265(4) 0.0275(11) Uani 1 1 d . . . . .
H5 H 0.792085 0.488069 0.588779 0.033 Uiso 1 1 calc R U . . .
C6 C 0.76525(19) 0.4946(6) 0.3735(4) 0.0274(10) Uani 1 1 d . . . . .
H6 H 0.752807 0.442704 0.324724 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7770(2) 0.6142(6) 0.3528(4) 0.0302(12) Uani 1 1 d . . . . .
H7 H 0.772210 0.648447 0.291081 0.036 Uiso 1 1 calc R U . . .
C8 C 0.79651(19) 0.6864(5) 0.4266(4) 0.0279(11) Uani 1 1 d . . . . .
C9 C 0.8312(2) 0.8751(5) 0.4807(5) 0.0341(13) Uani 1 1 d . . . . .
H9A H 0.860984 0.836365 0.496570 0.051 Uiso 1 1 calc R U . . .
H9B H 0.811397 0.876165 0.537367 0.051 Uiso 1 1 calc R U . . .
H9C H 0.836257 0.961516 0.458652 0.051 Uiso 1 1 calc R U . . .
N7A N 0.4712(2) 0.3290(5) 0.9872(6) 0.0226(16) Uani 0.486(3) 1 d G . P A 1
C11A C 0.4237(2) 0.3157(5) 0.9747(6) 0.0250(15) Uani 0.486(3) 1 d G . P A 1
H11A H 0.404890 0.388024 0.965136 0.030 Uiso 0.486(3) 1 calc R U P A 1
C12A C 0.40371(18) 0.1967(6) 0.9762(6) 0.0292(19) Uani 0.486(3) 1 d G . P A 1
H12A H 0.371264 0.187661 0.967705 0.035 Uiso 0.486(3) 1 calc R U P A 1
C13A C 0.4312(2) 0.0910(5) 0.9902(6) 0.035(2) Uani 0.486(3) 1 d DG . P A 1
N8A N 0.4787(2) 0.1042(5) 1.0027(5) 0.0288(14) Uani 0.486(3) 1 d G . P A 1
C10A C 0.49866(19) 0.2232(6) 1.0012(6) 0.0291(15) Uani 0.486(3) 1 d G . P A 1
H10A H 0.531106 0.232293 1.009674 0.035 Uiso 0.486(3) 1 calc R U P A 1
O2A O 0.4120(3) -0.0165(7) 0.9968(8) 0.035(2) Uani 0.486(3) 1 d D . P A 1
C14A C 0.4406(5) -0.1235(12) 1.0176(15) 0.048(4) Uani 0.486(3) 1 d . . P A 1
H14A H 0.463836 -0.133513 0.967297 0.072 Uiso 0.486(3) 1 calc R U P A 1
H14B H 0.421340 -0.199345 1.020726 0.072 Uiso 0.486(3) 1 calc R U P A 1
H14C H 0.456167 -0.110872 1.078835 0.072 Uiso 0.486(3) 1 calc R U P A 1
C51A C 0.500000 0.2061(14) 0.750000 0.035(4) Uani 0.486(3) 2 d DS T P A 3
H51A H 0.500001 0.295565 0.749998 0.042 Uiso 0.486(3) 2 calc R U P A 3
C52A C 0.4592(3) 0.0244(9) 0.7428(9) 0.030(2) Uani 0.486(3) 1 d D . P A 3
C53A C 0.500000 -0.0448(13) 0.750000 0.037(4) Uani 0.486(3) 2 d DS T P A 3
H53A H 0.500000 -0.134268 0.749997 0.044 Uiso 0.486(3) 2 calc R U P A 3
C54A C 0.3739(7) 0.035(3) 0.732(2) 0.068(7) Uani 0.486(3) 1 d D . P A 3
H54A H 0.373879 0.099253 0.782137 0.102 Uiso 0.486(3) 1 calc R U P A 3
H54B H 0.347840 -0.022842 0.742282 0.102 Uiso 0.486(3) 1 calc R U P A 3
H54C H 0.370886 0.075056 0.669830 0.102 Uiso 0.486(3) 1 calc R U P A 3
N51A N 0.4577(3) 0.1509(8) 0.7449(10) 0.041(3) Uani 0.486(3) 1 d D . P A 3
O51A O 0.4186(3) -0.0381(8) 0.7363(9) 0.043(2) Uani 0.486(3) 1 d D . P A 3
N7B N 0.4676(3) 0.3400(5) 0.9636(5) 0.0226(16) Uani 0.514(3) 1 d G . P A 2
C11B C 0.4474(3) 0.2596(6) 1.0297(4) 0.0250(15) Uani 0.514(3) 1 d G . P A 2
H11B H 0.449617 0.277616 1.095765 0.030 Uiso 0.514(3) 1 calc R U P A 2
C12B C 0.4238(3) 0.1530(6) 0.9990(4) 0.0292(19) Uani 0.514(3) 1 d G . P A 2
H12B H 0.409963 0.098054 1.044158 0.035 Uiso 0.514(3) 1 calc R U P A 2
C13B C 0.4205(3) 0.1267(5) 0.9023(5) 0.035(2) Uani 0.514(3) 1 d DG . P A 2
N8B N 0.4407(2) 0.2070(6) 0.8362(4) 0.0288(14) Uani 0.514(3) 1 d G . P A 2
C10B C 0.4643(3) 0.3137(5) 0.8669(4) 0.0291(15) Uani 0.514(3) 1 d G . P A 2
H10B H 0.478105 0.368613 0.821730 0.035 Uiso 0.514(3) 1 calc R U P A 2
O2B O 0.3966(4) 0.0315(9) 0.8721(8) 0.064(3) Uani 0.514(3) 1 d D . P A 2
C14B C 0.3912(8) 0.016(3) 0.7643(15) 0.068(7) Uani 0.514(3) 1 d D . P A 2
H14D H 0.379307 0.095047 0.737055 0.102 Uiso 0.514(3) 1 calc R U P A 2
H14E H 0.369406 -0.052041 0.750899 0.102 Uiso 0.514(3) 1 calc R U P A 2
H14F H 0.421289 -0.003199 0.735990 0.102 Uiso 0.514(3) 1 calc R U P A 2
O1 O 0.80907(16) 0.8037(4) 0.4069(3) 0.0344(9) 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
Ag1 C1 2.039(5) . ?
Ag1 C2 2.051(5) . ?
Ag1 Ag2 3.0940(9) 8_657 ?
Ag2 C4 2.060(6) . ?
Ag2 C3 2.068(5) . ?
C1 N1 1.157(7) . ?
C2 N2 1.139(6) . ?
C3 N3 1.159(7) . ?
C4 N4 1.154(8) . ?
Fe1 N3 2.141(4) 7_656 ?
Fe1 N3 2.142(4) . ?
Fe1 N1 2.145(4) . ?
Fe1 N1 2.145(4) 7_656 ?
Fe1 N5 2.235(4) . ?
Fe1 N5 2.235(4) 7_656 ?
Fe2 N2 1.929(4) 5_667 ?
Fe2 N2 1.929(4) . ?
Fe2 N4 1.942(5) 7_657 ?
Fe2 N4 1.942(5) 3_455 ?
Fe2 N7A 2.007(5) . ?
Fe2 N7A 2.007(5) 5_667 ?
Fe2 N7B 2.007(4) 5_667 ?
Fe2 N7B 2.007(4) . ?
N5 C5 1.311(7) . ?
N5 C6 1.357(7) . ?
N6 C8 1.328(7) . ?
N6 C5 1.343(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.346(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(8) . ?
C7 H7 0.9500 . ?
C8 O1 1.327(6) . ?
C9 O1 1.434(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N7A C11A 1.3900 . ?
N7A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A O2A 1.273(8) . ?
C13A N8A 1.3900 . ?
N8A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
O2A C14A 1.435(14) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C51A N51A 1.358(11) 6_657 ?
C51A N51A 1.358(11) . ?
C51A H51A 0.9500 . ?
C52A N51A 1.345(11) . ?
C52A O51A 1.351(13) . ?
C52A C53A 1.392(11) . ?
C53A H53A 0.9500 . ?
C54A O51A 1.507(16) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
N7B C11B 1.3900 . ?
N7B C10B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B O2B 1.295(9) . ?
C13B N8B 1.3900 . ?
N8B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
O2B C14B 1.530(18) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C2 178.6(2) . . ?
C1 Ag1 Ag2 107.31(16) . 8_657 ?
C2 Ag1 Ag2 71.56(15) . 8_657 ?
C4 Ag2 C3 177.1(2) . . ?
C4 Ag2 Ag1 83.79(19) . 8_647 ?
C3 Ag2 Ag1 94.59(16) . 8_647 ?
N1 C1 Ag1 175.0(5) . . ?
N2 C2 Ag1 177.4(5) . . ?
N3 C3 Ag2 177.2(5) . . ?
N4 C4 Ag2 172.2(6) . . ?
N3 Fe1 N3 180.0 7_656 . ?
N3 Fe1 N1 91.09(17) 7_656 . ?
N3 Fe1 N1 88.91(17) . . ?
N3 Fe1 N1 88.91(17) 7_656 7_656 ?
N3 Fe1 N1 91.09(17) . 7_656 ?
N1 Fe1 N1 180.0 . 7_656 ?
N3 Fe1 N5 88.98(17) 7_656 . ?
N3 Fe1 N5 91.02(17) . . ?
N1 Fe1 N5 92.06(17) . . ?
N1 Fe1 N5 87.94(17) 7_656 . ?
N3 Fe1 N5 91.02(17) 7_656 7_656 ?
N3 Fe1 N5 88.98(17) . 7_656 ?
N1 Fe1 N5 87.93(17) . 7_656 ?
N1 Fe1 N5 92.07(17) 7_656 7_656 ?
N5 Fe1 N5 180.0 . 7_656 ?
N2 Fe2 N2 180.0 5_667 . ?
N2 Fe2 N4 91.61(18) 5_667 7_657 ?
N2 Fe2 N4 88.39(18) . 7_657 ?
N2 Fe2 N4 88.39(18) 5_667 3_455 ?
N2 Fe2 N4 91.61(18) . 3_455 ?
N4 Fe2 N4 180.0 7_657 3_455 ?
N2 Fe2 N7A 88.5(3) 5_667 . ?
N2 Fe2 N7A 91.5(2) . . ?
N4 Fe2 N7A 85.5(3) 7_657 . ?
N4 Fe2 N7A 94.5(3) 3_455 . ?
N2 Fe2 N7A 91.5(2) 5_667 5_667 ?
N2 Fe2 N7A 88.5(3) . 5_667 ?
N4 Fe2 N7A 94.5(3) 7_657 5_667 ?
N4 Fe2 N7A 85.5(3) 3_455 5_667 ?
N7A Fe2 N7A 180.0 . 5_667 ?
N2 Fe2 N7B 88.5(2) 5_667 5_667 ?
N2 Fe2 N7B 91.5(2) . 5_667 ?
N4 Fe2 N7B 84.6(3) 7_657 5_667 ?
N4 Fe2 N7B 95.4(3) 3_455 5_667 ?
N7A Fe2 N7B 169.5(3) . 5_667 ?
N7A Fe2 N7B 10.5(3) 5_667 5_667 ?
N2 Fe2 N7B 91.5(2) 5_667 . ?
N2 Fe2 N7B 88.5(2) . . ?
N4 Fe2 N7B 95.4(3) 7_657 . ?
N4 Fe2 N7B 84.6(3) 3_455 . ?
N7B Fe2 N7B 180.0 5_667 . ?
C1 N1 Fe1 171.9(5) . . ?
C2 N2 Fe2 178.3(4) . . ?
C3 N3 Fe1 173.1(4) . . ?
C4 N4 Fe2 173.5(5) . 3_545 ?
C5 N5 C6 116.6(5) . . ?
C5 N5 Fe1 120.8(4) . . ?
C6 N5 Fe1 122.6(4) . . ?
C8 N6 C5 115.1(5) . . ?
N5 C5 N6 127.1(5) . . ?
N5 C5 H5 116.4 . . ?
N6 C5 H5 116.4 . . ?
C7 C6 N5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
N5 C6 H6 119.2 . . ?
C6 C7 C8 117.1(5) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
O1 C8 N6 119.8(6) . . ?
O1 C8 C7 117.8(5) . . ?
N6 C8 C7 122.4(5) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11A N7A C10A 120.0 . . ?
C11A N7A Fe2 120.9(4) . . ?
C10A N7A Fe2 118.8(4) . . ?
C12A C11A N7A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
N7A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
O2A C13A C12A 119.1(6) . . ?
O2A C13A N8A 120.8(6) . . ?
C12A C13A N8A 120.0 . . ?
C10A N8A C13A 120.0 . . ?
N8A C10A N7A 120.0 . . ?
N8A C10A H10A 120.0 . . ?
N7A C10A H10A 120.0 . . ?
C13A O2A C14A 118.4(8) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N51A C51A N51A 128.8(14) 6_657 . ?
N51A C51A H51A 115.6 6_657 . ?
N51A C51A H51A 115.6 . . ?
N51A C52A O51A 117.6(9) . . ?
N51A C52A C53A 123.7(10) . . ?
O51A C52A C53A 118.7(9) . . ?
C52A C53A C52A 116.2(12) 6_657 . ?
C52A C53A H53A 121.9 6_657 . ?
C52A C53A H53A 121.9 . . ?
O51A C54A H54A 109.5 . . ?
O51A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O51A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52A N51A C51A 113.8(10) . . ?
C52A O51A C54A 119.7(14) . . ?
C11B N7B C10B 120.0 . . ?
C11B N7B Fe2 123.1(4) . . ?
C10B N7B Fe2 116.8(4) . . ?
N7B C11B C12B 120.0 . . ?
N7B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
O2B C13B N8B 119.0(7) . . ?
O2B C13B C12B 120.9(7) . . ?
N8B C13B C12B 120.0 . . ?
C13B N8B C10B 120.0 . . ?
N8B C10B N7B 120.0 . . ?
N8B C10B H10B 120.0 . . ?
N7B C10B H10B 120.0 . . ?
C13B O2B C14B 117.4(14) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C8 O1 C9 117.8(5) . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.140


_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_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2191448'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C31 H28 Au4 Fe2 N17 O5'
_chemical_formula_weight         1618.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.654(7)
_cell_length_b                   10.772(3)
_cell_length_c                   13.756(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.172(4)
_cell_angle_gamma                90
_cell_volume                     4246.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_F_000             2964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    14.493
_shelx_estimated_absorpt_T_min   0.135
_shelx_estimated_absorpt_T_max   0.180
_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  0.09
_exptl_absorpt_correction_T_max  0.18
_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 ?
_diffrn_reflns_number            13759
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.421
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5162
_reflns_number_gt                5011
_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.,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)+(0.0832P)²+75.5837P] 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         5162
_refine_ls_number_parameters     321
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.153
_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 0.61126(2) 0.33135(4) 0.25373(4) 0.01554(13) Uani 1 1 d . . . . .
Au2 Au 0.36924(2) 0.61630(4) 0.22883(3) 0.01300(12) Uani 1 1 d . . . . .
C1 C 0.6621(4) 0.2840(11) 0.3438(9) 0.012(2) Uani 1 1 d . . . . .
C2 C 0.5620(5) 0.3854(14) 0.1618(10) 0.021(3) Uani 1 1 d . . . . .
C3 C 0.3200(4) 0.6591(11) 0.3247(9) 0.011(2) Uani 1 1 d . . . . .
C4 C 0.4199(4) 0.5764(13) 0.1351(9) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.7110(5) -0.0175(13) 0.4765(9) 0.019(3) Uani 1 1 d . . . . .
H5 H 0.706241 0.014949 0.413049 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7360(4) 0.0124(13) 0.6301(10) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.748780 0.064753 0.678945 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7252(5) -0.1081(13) 0.6541(11) 0.021(3) Uani 1 1 d . . . . .
H7 H 0.730441 -0.140645 0.717403 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7058(4) -0.1807(11) 0.5779(10) 0.015(2) Uani 1 1 d . . . . .
C9 C 0.6712(6) -0.3679(13) 0.5224(13) 0.027(3) Uani 1 1 d . . . . .
H9A H 0.639081 -0.337410 0.516647 0.040 Uiso 1 1 calc R U . . .
H9B H 0.670778 -0.456251 0.539511 0.040 Uiso 1 1 calc R U . . .
H9C H 0.687294 -0.356914 0.460247 0.040 Uiso 1 1 calc R U . . .
C10A C 0.5045(9) 0.774(2) 0.0010(19) 0.013(3) Uani 0.504(10) 1 d . . P A 1
H10A H 0.472503 0.763606 -0.015115 0.015 Uiso 0.504(10) 1 calc R U P A 1
C11A C 0.5764(8) 0.682(2) 0.0281(18) 0.014(3) Uani 0.504(10) 1 d . . P A 1
H11A H 0.595987 0.610762 0.029732 0.017 Uiso 0.504(10) 1 calc R U P A 1
C12A C 0.5974(9) 0.797(2) 0.0297(19) 0.016(4) Uani 0.504(10) 1 d . . P A 1
H12A H 0.629888 0.807670 0.040745 0.019 Uiso 0.504(10) 1 calc R U P A 1
C13A C 0.5676(9) 0.897(3) 0.014(2) 0.016(3) Uani 0.504(10) 1 d . . P A 1
C14A C 0.5579(10) 1.116(2) -0.011(3) 0.022(7) Uani 0.504(10) 1 d . . P A 1
H14A H 0.576779 1.191255 -0.018551 0.034 Uiso 0.504(10) 1 calc R U P A 1
H14B H 0.536208 1.127582 0.043694 0.034 Uiso 0.504(10) 1 calc R U P A 1
H14C H 0.540123 1.100595 -0.070392 0.034 Uiso 0.504(10) 1 calc R U P A 1
N8A N 0.5219(8) 0.8885(18) 0.000(2) 0.021(3) Uani 0.504(10) 1 d . . P A 1
O2A O 0.5879(6) 1.0119(17) 0.0092(16) 0.019(4) Uani 0.504(10) 1 d . . P A 1
C51A C 0.500000 0.793(3) 0.250000 0.024(8) Uani 0.463(16) 2 d S T P B 1
H51A H 0.499999 0.705115 0.250001 0.028 Uiso 0.463(16) 2 calc R U P B 1
C52A C 0.5399(8) 0.970(2) 0.257(2) 0.016(3) Uani 0.463(16) 1 d . . P B 1
C53A C 0.500000 1.040(3) 0.250000 0.021(8) Uani 0.463(16) 2 d S T P B 1
H53A H 0.500000 1.128067 0.250001 0.025 Uiso 0.463(16) 2 calc R U P B 1
C54A C 0.6230(12) 0.961(2) 0.269(2) 0.021(6) Uani 0.463(16) 1 d . . P B 1
H54A H 0.627297 0.923965 0.333809 0.031 Uiso 0.463(16) 1 calc R U P B 1
H54B H 0.649702 1.014054 0.254081 0.031 Uiso 0.463(16) 1 calc R U P B 1
H54C H 0.620517 0.894751 0.220579 0.031 Uiso 0.463(16) 1 calc R U P B 1
N9A N 0.5417(7) 0.8449(18) 0.260(2) 0.021(3) Uani 0.463(16) 1 d . . P B 1
O3A O 0.5812(6) 1.0334(17) 0.2684(16) 0.015(4) Uani 0.463(16) 1 d . . P B 1
C10B C 0.5340(8) 0.693(2) 0.1274(19) 0.013(3) Uani 0.496(10) 1 d . . P A 2
H10B H 0.519913 0.636351 0.171597 0.015 Uiso 0.496(10) 1 calc R U P A 2
C11B C 0.5526(8) 0.738(2) -0.0303(17) 0.014(3) Uani 0.496(10) 1 d . . P A 2
H11B H 0.552929 0.720999 -0.097976 0.017 Uiso 0.496(10) 1 calc R U P A 2
C12B C 0.5756(10) 0.841(3) 0.001(2) 0.016(4) Uani 0.496(10) 1 d . . P A 2
H12B H 0.590810 0.893254 -0.044792 0.019 Uiso 0.496(10) 1 calc R U P A 2
C13B C 0.5768(9) 0.869(2) 0.101(2) 0.016(3) Uani 0.496(10) 1 d . . P A 2
C14B C 0.6030(19) 0.994(4) 0.231(4) 0.052(12) Uani 0.496(10) 1 d . . P A 2
H14D H 0.571358 0.999340 0.257825 0.079 Uiso 0.496(10) 1 calc R U P A 2
H14E H 0.619354 1.072592 0.242356 0.079 Uiso 0.496(10) 1 calc R U P A 2
H14F H 0.619969 0.926508 0.263466 0.079 Uiso 0.496(10) 1 calc R U P A 2
N8B N 0.5558(8) 0.7949(19) 0.165(2) 0.021(3) Uani 0.496(10) 1 d . . P A 2
O2B O 0.6005(9) 0.971(2) 0.133(2) 0.038(6) Uani 0.496(10) 1 d . . P A 2
Fe1 Fe 0.750000 0.250000 0.500000 0.0094(4) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.000000 0.0080(4) Uani 1 2 d S . P A .
N1 N 0.6926(3) 0.2631(10) 0.3994(8) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.5357(4) 0.4263(11) 0.1054(9) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.2934(4) 0.6834(10) 0.3821(8) 0.015(2) Uani 1 1 d . . . . .
N4 N 0.4499(3) 0.5460(9) 0.0860(7) 0.0117(18) Uani 1 1 d . . . . .
N5 N 0.7293(4) 0.0595(10) 0.5406(8) 0.0131(19) Uani 1 1 d . U . . .
N6 N 0.6983(4) -0.1357(11) 0.4901(9) 0.019(2) Uani 1 1 d . . . . .
N7 N 0.5307(4) 0.6644(9) 0.0243(12) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.6956(3) -0.2984(9) 0.5980(8) 0.020(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.977(12) . ?
Au1 C2 1.979(14) . ?
Au1 Au2 3.1291(9) 2_655 ?
Au2 C3 1.988(11) . ?
Au2 C4 1.991(12) . ?
C1 N1 1.181(17) . ?
C2 N2 1.167(18) . ?
C3 N3 1.131(17) . ?
C4 N4 1.143(16) . ?
C5 N5 1.318(17) . ?
C5 N6 1.338(18) . ?
C5 H5 0.9500 . ?
C6 N5 1.344(17) . ?
C6 C7 1.375(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.42(2) . ?
C7 H7 0.9500 . ?
C8 N6 1.318(18) . ?
C8 O1 1.331(15) . ?
C9 O1 1.46(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A N8A 1.33(3) . ?
C10A N7 1.43(3) . ?
C10A H10A 0.9500 . ?
C11A N7 1.32(3) . ?
C11A C12A 1.38(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.39(4) . ?
C12A H12A 0.9500 . ?
C13A N8A 1.32(3) . ?
C13A O2A 1.37(3) . ?
C14A O2A 1.44(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C51A N9A 1.32(3) 2_655 ?
C51A N9A 1.32(3) . ?
C51A H51A 0.9500 . ?
C52A N9A 1.35(3) . ?
C52A C53A 1.37(3) . ?
C52A O3A 1.37(3) . ?
C53A H53A 0.9500 . ?
C54A O3A 1.43(4) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C10B N8B 1.37(3) . ?
C10B N7 1.45(3) . ?
C10B H10B 0.9500 . ?
C11B N7 1.26(3) . ?
C11B C12B 1.35(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.42(4) . ?
C12B H12B 0.9500 . ?
C13B N8B 1.34(3) . ?
C13B O2B 1.36(3) . ?
C14B O2B 1.38(6) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
Fe1 N1 2.150(11) . ?
Fe1 N1 2.151(11) 7_656 ?
Fe1 N3 2.168(11) 5_666 ?
Fe1 N3 2.168(11) 3_545 ?
Fe1 N5 2.208(10) 7_656 ?
Fe1 N5 2.208(10) . ?
Fe2 N4 1.928(9) . ?
Fe2 N4 1.928(9) 5_665 ?
Fe2 N2 1.941(12) 5_665 ?
Fe2 N2 1.941(12) . ?
Fe2 N7 2.006(10) . ?
Fe2 N7 2.006(10) 5_665 ?

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 177.4(5) . . ?
C1 Au1 Au2 94.2(3) . 2_655 ?
C2 Au1 Au2 83.5(4) . 2_655 ?
C3 Au2 C4 178.3(5) . . ?
C3 Au2 Au1 107.7(3) . 2_655 ?
C4 Au2 Au1 73.0(4) . 2_655 ?
N1 C1 Au1 176.0(10) . . ?
N2 C2 Au1 173.8(12) . . ?
N3 C3 Au2 177.2(11) . . ?
N4 C4 Au2 174.6(12) . . ?
N5 C5 N6 127.8(12) . . ?
N5 C5 H5 116.1 . . ?
N6 C5 H5 116.1 . . ?
N5 C6 C7 123.0(13) . . ?
N5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 115.5(13) . . ?
C6 C7 H7 122.3 . . ?
C8 C7 H7 122.3 . . ?
N6 C8 O1 120.3(13) . . ?
N6 C8 C7 122.4(12) . . ?
O1 C8 C7 117.2(13) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8A C10A N7 125(2) . . ?
N8A C10A H10A 117.7 . . ?
N7 C10A H10A 117.7 . . ?
N7 C11A C12A 124(2) . . ?
N7 C11A H11A 118.0 . . ?
C12A C11A H11A 118.0 . . ?
C11A C12A C13A 115(2) . . ?
C11A C12A H12A 122.4 . . ?
C13A C12A H12A 122.4 . . ?
N8A C13A O2A 118(2) . . ?
N8A C13A C12A 125(3) . . ?
O2A C13A C12A 116(2) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A N8A C10A 115(2) . . ?
C13A O2A C14A 117.4(19) . . ?
N9A C51A N9A 130(3) 2_655 . ?
N9A C51A H51A 114.8 2_655 . ?
N9A C51A H51A 114.8 . . ?
N9A C52A C53A 125(2) . . ?
N9A C52A O3A 117(2) . . ?
C53A C52A O3A 117(2) . . ?
C52A C53A C52A 114(3) . 2_655 ?
C52A C53A H53A 123.2 . . ?
C52A C53A H53A 123.2 2_655 . ?
O3A C54A H54A 109.5 . . ?
O3A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O3A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51A N9A C52A 112(2) . . ?
C52A O3A C54A 117(2) . . ?
N8B C10B N7 125(2) . . ?
N8B C10B H10B 117.7 . . ?
N7 C10B H10B 117.7 . . ?
N7 C11B C12B 125(2) . . ?
N7 C11B H11B 117.6 . . ?
C12B C11B H11B 117.6 . . ?
C11B C12B C13B 120(2) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
N8B C13B O2B 120(3) . . ?
N8B C13B C12B 120(2) . . ?
O2B C13B C12B 120(2) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B N8B C10B 116(3) . . ?
C13B O2B C14B 119(3) . . ?
N1 Fe1 N1 180.0 . 7_656 ?
N1 Fe1 N3 91.2(4) . 5_666 ?
N1 Fe1 N3 88.8(4) 7_656 5_666 ?
N1 Fe1 N3 88.8(4) . 3_545 ?
N1 Fe1 N3 91.2(4) 7_656 3_545 ?
N3 Fe1 N3 180.0(4) 5_666 3_545 ?
N1 Fe1 N5 88.9(4) . 7_656 ?
N1 Fe1 N5 91.1(4) 7_656 7_656 ?
N3 Fe1 N5 92.1(4) 5_666 7_656 ?
N3 Fe1 N5 87.9(4) 3_545 7_656 ?
N1 Fe1 N5 91.1(4) . . ?
N1 Fe1 N5 88.9(4) 7_656 . ?
N3 Fe1 N5 87.9(4) 5_666 . ?
N3 Fe1 N5 92.1(4) 3_545 . ?
N5 Fe1 N5 180.0 7_656 . ?
N4 Fe2 N4 180.0 . 5_665 ?
N4 Fe2 N2 87.8(4) . 5_665 ?
N4 Fe2 N2 92.2(4) 5_665 5_665 ?
N4 Fe2 N2 92.2(4) . . ?
N4 Fe2 N2 87.8(4) 5_665 . ?
N2 Fe2 N2 180.0 5_665 . ?
N4 Fe2 N7 89.9(5) . . ?
N4 Fe2 N7 90.1(5) 5_665 . ?
N2 Fe2 N7 89.6(6) 5_665 . ?
N2 Fe2 N7 90.4(6) . . ?
N4 Fe2 N7 90.1(5) . 5_665 ?
N4 Fe2 N7 89.9(5) 5_665 5_665 ?
N2 Fe2 N7 90.4(6) 5_665 5_665 ?
N2 Fe2 N7 89.6(6) . 5_665 ?
N7 Fe2 N7 180.0 . 5_665 ?
C1 N1 Fe1 172.7(10) . . ?
C2 N2 Fe2 171.4(10) . . ?
C3 N3 Fe1 171.4(10) . 3_455 ?
C4 N4 Fe2 177.8(11) . . ?
C5 N5 C6 115.4(11) . . ?
C5 N5 Fe1 121.5(9) . . ?
C6 N5 Fe1 123.1(9) . . ?
C8 N6 C5 115.7(12) . . ?
C11A N7 C10A 114.2(17) . . ?
C11B N7 C10B 114.7(17) . . ?
C11B N7 Fe2 132.6(15) . . ?
C11A N7 Fe2 124.4(13) . . ?
C10A N7 Fe2 117.3(12) . . ?
C10B N7 Fe2 112.0(12) . . ?
C8 O1 C9 116.5(11) . . ?

_refine_diff_density_max         6.074
_refine_diff_density_min         -4.791
_refine_diff_density_rms         0.360


_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_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2191445'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C61 H54 Ag8 Fe4 N34 O9'
_chemical_formula_weight         2493.74

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.575(5)
_cell_length_b                   27.881(9)
_cell_length_c                   21.080(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.615(5)
_cell_angle_gamma                90
_cell_volume                     8450(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5111
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      29.39

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_F_000             4840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    2.544
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.536
_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  0.36
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(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            20006
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             20006
_reflns_number_gt                15072
_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 3-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+1.2520P] 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         20006
_refine_ls_number_parameters     1059
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Ag1 Ag 1.25177(5) 0.62622(2) 0.85894(4) 0.01948(17) Uani 1 1 d . . . . .
Ag2 Ag 0.74858(5) 0.37582(2) 0.60772(5) 0.01807(16) Uani 1 1 d . . . . .
Ag3 Ag 0.72404(5) 0.62752(2) 0.65537(4) 0.01718(16) Uani 1 1 d . . . . .
Ag4 Ag 0.24479(5) 0.12446(2) 0.35847(4) 0.01671(16) Uani 1 1 d . . . . .
Ag5 Ag 0.75487(5) 0.11662(2) 0.49524(4) 0.01700(16) Uani 1 1 d . . . . .
Ag6 Ag 0.26663(5) 0.12761(2) 0.50904(4) 0.01711(16) Uani 1 1 d . . . . .
Ag7 Ag 0.24351(5) 0.37684(2) 0.47521(5) 0.02039(17) Uani 1 1 d . . . . .
Ag8 Ag 0.72095(5) 0.38019(2) 0.45221(5) 0.01944(17) Uani 1 1 d . . . . .
C1 C 1.1400(6) 0.5807(3) 0.8172(6) 0.022(2) Uani 1 1 d . . . . .
C2 C 1.3655(6) 0.6710(3) 0.9033(5) 0.0136(19) Uani 1 1 d . . . . .
C3 C 0.8512(6) 0.4254(3) 0.6582(5) 0.0137(19) Uani 1 1 d . . . . .
C4 C 0.6493(6) 0.3231(3) 0.5693(5) 0.015(2) Uani 1 1 d . . . . .
C5 C 0.8358(6) 0.5799(3) 0.6932(5) 0.0139(19) Uani 1 1 d . . . . .
C6 C 0.6270(6) 0.6791(3) 0.6010(5) 0.0151(19) Uani 1 1 d . U . . .
C7 C 0.3472(6) 0.1730(3) 0.4154(6) 0.016(2) Uani 1 1 d . . . . .
C8 C 0.1434(6) 0.0747(3) 0.3066(5) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.6555(6) 0.0713(3) 0.5042(5) 0.0166(19) Uani 1 1 d . . . . .
C10 C 0.8476(6) 0.1655(3) 0.4825(6) 0.019(2) Uani 1 1 d . . . . .
C11 C 0.3735(6) 0.0791(3) 0.5221(5) 0.017(2) Uani 1 1 d . . . . .
C12 C 0.1532(6) 0.1729(3) 0.4901(5) 0.017(2) Uani 1 1 d . . . . .
C13 C 0.1278(6) 0.3337(3) 0.4574(6) 0.018(2) Uani 1 1 d . . . . .
C14 C 0.3552(6) 0.4219(3) 0.4961(6) 0.017(2) Uani 1 1 d . . . . .
C15 C 0.6363(6) 0.4278(3) 0.4760(6) 0.019(2) Uani 1 1 d . . . . .
C16 C 0.8178(6) 0.3299(3) 0.4475(6) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.9401(6) 0.5265(3) 0.8615(5) 0.016(2) Uani 1 1 d . . . . .
H17 H 0.953474 0.557942 0.850727 0.019 Uiso 1 1 calc R U . . .
C18 C 0.9372(6) 0.4455(3) 0.8413(5) 0.0138(19) Uani 1 1 d . . . . .
H18 H 0.945537 0.419171 0.815581 0.017 Uiso 1 1 calc R U . . .
C19 C 0.9092(6) 0.4368(3) 0.8956(6) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.901387 0.405061 0.908948 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8930(6) 0.4767(3) 0.9294(6) 0.019(2) Uani 1 1 d . . . . .
C21 C 0.8439(7) 0.5110(3) 1.0152(6) 0.026(2) Uani 1 1 d . . . . .
H21A H 0.896580 0.533254 1.027912 0.039 Uiso 1 1 calc R U . . .
H21B H 0.835111 0.500518 1.056612 0.039 Uiso 1 1 calc R U . . .
H21C H 0.787498 0.527124 0.984171 0.039 Uiso 1 1 calc R U . . .
C22 C 1.0577(6) 0.4804(4) 0.6349(5) 0.018(2) Uani 1 1 d . . . . .
H22 H 1.052256 0.448713 0.649579 0.022 Uiso 1 1 calc R U . . .
C23 C 1.0351(6) 0.5605(3) 0.6411(5) 0.016(2) Uani 1 1 d . . . A 1
H23 H 1.015196 0.587083 0.660218 0.019 Uiso 1 1 calc R U . A 1
C24 C 1.0663(6) 0.5690(3) 0.5901(5) 0.017(2) Uani 1 1 d . . . A 1
H24 H 1.067019 0.600336 0.572676 0.021 Uiso 1 1 calc R U . A 1
C25 C 1.0972(6) 0.5292(3) 0.5649(5) 0.017(2) Uani 1 1 d . . . . .
C26 C 1.1724(7) 0.4965(4) 0.4954(7) 0.030(3) Uani 1 1 d . . . B 1
H26A H 1.230982 0.487840 0.532881 0.045 Uiso 1 1 calc R U . B 1
H26B H 1.184543 0.504809 0.454443 0.045 Uiso 1 1 calc R U . B 1
H26C H 1.129314 0.469360 0.485081 0.045 Uiso 1 1 calc R U . B 1
C27 C 0.4824(6) 0.2646(3) 0.6300(6) 0.018(2) Uani 1 1 d . . . C 1
H27 H 0.548296 0.264999 0.645612 0.022 Uiso 1 1 calc R U . C 1
C28 C 0.3415(6) 0.2598(3) 0.5409(5) 0.017(2) Uani 1 1 d . . . C 1
H28 H 0.304995 0.256330 0.493240 0.021 Uiso 1 1 calc R U . C 1
C29 C 0.2972(6) 0.2662(3) 0.5863(5) 0.019(2) Uani 1 1 d . . . C 1
H29 H 0.231322 0.266816 0.570795 0.023 Uiso 1 1 calc R U . C 1
C30 C 0.3535(6) 0.2715(3) 0.6551(6) 0.017(2) Uani 1 1 d . . . C 1
C31 C 0.3676(8) 0.2799(5) 0.7720(6) 0.044(3) Uani 1 1 d . . . D 1
H31A H 0.398099 0.249110 0.788876 0.066 Uiso 1 1 calc R U . D 1
H31B H 0.328628 0.288607 0.797235 0.066 Uiso 1 1 calc R U . D 1
H31C H 0.414961 0.304729 0.778850 0.066 Uiso 1 1 calc R U . D 1
C32 C 0.5717(5) 0.1851(3) 0.4142(5) 0.0148(19) Uani 1 1 d . . . E 1
H32 H 0.550228 0.160383 0.435394 0.018 Uiso 1 1 calc R U . E 1
C33 C 0.5960(6) 0.2652(3) 0.4024(5) 0.017(2) Uani 1 1 d . . . E 1
H33 H 0.592289 0.297875 0.413885 0.021 Uiso 1 1 calc R U . E 1
C34 C 0.6340(7) 0.2538(4) 0.3555(6) 0.024(2) Uani 1 1 d . . . E 1
H34 H 0.657471 0.277972 0.334698 0.029 Uiso 1 1 calc R U . E 1
C35 C 0.6371(6) 0.2054(4) 0.3392(6) 0.022(2) Uani 1 1 d . . . E 1
C36 C 0.6713(9) 0.1466(4) 0.2727(7) 0.043(3) Uani 1 1 d . . . F 1
H36A H 0.706274 0.127533 0.313625 0.065 Uiso 1 1 calc R U . F 1
H36B H 0.700159 0.143275 0.238999 0.065 Uiso 1 1 calc R U . F 1
H36C H 0.606970 0.135092 0.252605 0.065 Uiso 1 1 calc R U . F 1
C37 C 1.0613(6) 0.2321(3) 0.6200(6) 0.022(2) Uani 1 1 d . . . G 1
H37 H 1.054635 0.200301 0.602438 0.027 Uiso 1 1 calc R U . G 1
C38 C 1.0506(6) 0.3120(3) 0.6001(6) 0.022(2) Uani 1 1 d . . . H 1
H38 H 1.035910 0.338408 0.569237 0.026 Uiso 1 1 calc R U . H 1
C39 C 1.0838(7) 0.3210(3) 0.6683(6) 0.024(2) Uani 1 1 d . . . H 1
H39 H 1.092340 0.352789 0.685784 0.029 Uiso 1 1 calc R U . H 1
C40 C 1.1053(6) 0.2807(4) 0.7126(6) 0.018(2) Uani 1 1 d . . . H 1
C41 C 1.1485(7) 0.2478(3) 0.8254(6) 0.030(3) Uani 1 1 d . . . I 1
H41A H 1.089812 0.230139 0.812648 0.044 Uiso 1 1 calc R U . I 1
H41B H 1.168242 0.259030 0.872904 0.044 Uiso 1 1 calc R U . I 1
H41C H 1.196266 0.226594 0.821219 0.044 Uiso 1 1 calc R U . I 1
C42 C 0.8890(6) 0.2701(3) 0.3015(6) 0.024(2) Uani 1 1 d . . . J 1
H42 H 0.876661 0.300322 0.317199 0.029 Uiso 1 1 calc R U . J 1
C43 C 0.9419(7) 0.1941(3) 0.3246(6) 0.020(2) Uani 1 1 d . . . . .
H43 H 0.967307 0.168455 0.355864 0.024 Uiso 1 1 calc R U . . .
C44 C 0.9215(7) 0.1859(3) 0.2562(6) 0.022(2) Uani 1 1 d . . . . .
H44 H 0.932451 0.155654 0.240037 0.027 Uiso 1 1 calc R U . . .
C45 C 0.8838(6) 0.2242(3) 0.2114(6) 0.016(2) Uani 1 1 d . . . . .
C46 C 0.8268(7) 0.2566(3) 0.0989(6) 0.021(2) Uani 1 1 d . . . . .
H46A H 0.765200 0.264001 0.098639 0.032 Uiso 1 1 calc R U . . .
H46B H 0.820823 0.247281 0.052513 0.032 Uiso 1 1 calc R U . . .
H46C H 0.866743 0.284987 0.113472 0.032 Uiso 1 1 calc R U . . .
C47 C 0.5104(7) 0.4878(3) 0.6426(5) 0.0176(19) Uani 1 1 d . U . . .
H47 H 0.444552 0.486394 0.620330 0.021 Uiso 1 1 calc R U . . .
C48 C 0.6560(6) 0.4927(3) 0.6360(5) 0.015(2) Uani 1 1 d . . . . .
H48 H 0.693607 0.495096 0.609811 0.018 Uiso 1 1 calc R U . . .
C49 C 0.6973(6) 0.4895(3) 0.7052(5) 0.018(2) Uani 1 1 d . . . . .
H49 H 0.763104 0.489089 0.727739 0.022 Uiso 1 1 calc R U . . .
C50 C 0.6394(6) 0.4868(3) 0.7432(6) 0.0171(19) Uani 1 1 d . U . . .
C51 C 0.6196(7) 0.4831(4) 0.8485(6) 0.034(3) Uani 1 1 d . . . . .
H51A H 0.576421 0.510218 0.834911 0.051 Uiso 1 1 calc R U . . .
H51B H 0.656323 0.484531 0.898103 0.051 Uiso 1 1 calc R U . . .
H51C H 0.584414 0.452968 0.837481 0.051 Uiso 1 1 calc R U . . .
C52 C 0.5758(6) -0.0576(3) 0.6274(5) 0.0162(18) Uani 1 1 d . U . . .
H52 H 0.553172 -0.083409 0.595837 0.019 Uiso 1 1 calc R U . . .
C53 C 0.5997(6) 0.0236(3) 0.6491(6) 0.020(2) Uani 1 1 d . . . . .
H53 H 0.594156 0.055889 0.633661 0.024 Uiso 1 1 calc R U . . .
C54 C 0.6422(7) 0.0151(4) 0.7179(6) 0.027(2) Uani 1 1 d . . . . .
H54 H 0.666226 0.040409 0.750104 0.033 Uiso 1 1 calc R U . . .
C55 C 0.6484(7) -0.0331(4) 0.7386(6) 0.025(2) Uani 1 1 d . U . . .
C56 C 0.6964(10) -0.0924(4) 0.8261(9) 0.064(5) Uani 1 1 d . . . . .
H56A H 0.635030 -0.104476 0.820969 0.096 Uiso 1 1 calc R U . . .
H56B H 0.739494 -0.095629 0.874105 0.096 Uiso 1 1 calc R U . . .
H56C H 0.719790 -0.110992 0.796603 0.096 Uiso 1 1 calc R U . . .
C57 C 0.4912(7) 0.3863(3) 0.3187(6) 0.029(2) Uani 1 1 d . . . . .
H57 H 0.494577 0.396488 0.362651 0.035 Uiso 1 1 calc R U . . .
C58 C 0.5648(7) 0.3640(4) 0.2487(6) 0.030(3) Uani 1 1 d . . . . .
H58 H 0.620217 0.358127 0.241116 0.036 Uiso 1 1 calc R U . . .
C59 C 0.4821(8) 0.3584(4) 0.1959(6) 0.037(3) Uani 1 1 d . . . . .
H59 H 0.478900 0.347859 0.152163 0.044 Uiso 1 1 calc R U . . .
C60 C 0.4002(7) 0.3687(4) 0.2075(6) 0.025(2) Uani 1 1 d . . . . .
C61 C 0.2319(11) 0.3710(6) 0.1702(10) 0.077(6) Uani 1 1 d . . . . .
H61A H 0.227841 0.347042 0.202970 0.116 Uiso 1 1 calc R U . . .
H61B H 0.176939 0.368583 0.127298 0.116 Uiso 1 1 calc R U . . .
H61C H 0.234882 0.403152 0.189709 0.116 Uiso 1 1 calc R U . . .
Fe1 Fe 0.99147(8) 0.50320(4) 0.74453(8) 0.0106(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50031(8) 0.24499(4) 0.49841(7) 0.0093(3) Uani 1 1 d . . . . .
Fe3 Fe 0.98012(8) 0.25092(4) 0.46116(8) 0.0115(3) Uani 1 1 d . . . . .
Fe4 Fe 0.500000 0.500000 0.500000 0.0091(4) Uani 1 2 d S . P . .
Fe5 Fe 0.500000 0.000000 0.500000 0.0105(4) Uani 1 2 d S . P . .
N1 N 1.0820(5) 0.5525(3) 0.7945(4) 0.0168(17) Uani 1 1 d . . . . .
N2 N 1.4215(5) 0.6973(3) 0.9379(5) 0.0155(16) Uani 1 1 d . . . . .
N3 N 0.9039(4) 0.4543(2) 0.6900(4) 0.0102(15) Uani 1 1 d . . . . .
N4 N 0.5930(5) 0.2936(3) 0.5435(5) 0.0172(19) Uani 1 1 d . . . . .
N5 N 0.8953(5) 0.5522(3) 0.7109(4) 0.0139(16) Uani 1 1 d . . . . .
N6 N 0.5762(5) 0.7066(2) 0.5649(5) 0.0160(17) Uani 1 1 d . U . . .
N7 N 0.4050(5) 0.1977(2) 0.4485(4) 0.0138(17) Uani 1 1 d . . . . .
N8 N 0.0873(5) 0.0457(2) 0.2813(4) 0.0150(17) Uani 1 1 d . . . . .
N9 N 0.5963(5) 0.0458(3) 0.5047(4) 0.0135(17) Uani 1 1 d . . . . .
N10 N 0.8950(5) 0.1933(3) 0.4730(5) 0.022(2) Uani 1 1 d . . . . .
N11 N 0.4259(5) 0.0500(2) 0.5181(5) 0.0136(16) Uani 1 1 d . . . . .
N12 N 0.0924(5) 0.1996(3) 0.4784(4) 0.0147(17) Uani 1 1 d . . . . .
N13 N 0.0686(5) 0.3078(3) 0.4514(5) 0.0210(19) Uani 1 1 d . . . . .
N14 N 0.4123(5) 0.4500(3) 0.4973(4) 0.0146(17) Uani 1 1 d . . . . .
N15 N 0.5852(5) 0.4537(2) 0.4872(4) 0.0137(16) Uani 1 1 d . . . . .
N16 N 0.8716(5) 0.3026(3) 0.4472(5) 0.0179(18) Uani 1 1 d . . . . .
N17 N 0.9529(5) 0.4910(3) 0.8241(5) 0.0156(18) Uani 1 1 d . . . . .
N18 N 0.9101(5) 0.5224(3) 0.9131(4) 0.0163(17) Uani 1 1 d . . . . .
N19 N 1.0308(5) 0.5159(3) 0.6662(5) 0.0188(19) Uani 1 1 d . . . . .
N20 N 1.0917(5) 0.4845(3) 0.5849(5) 0.0201(19) Uani 1 1 d . . . . .
N21 N 0.4364(5) 0.2583(2) 0.5633(4) 0.0147(16) Uani 1 1 d . . . . .
N22 N 0.4464(5) 0.2705(3) 0.6792(5) 0.0214(19) Uani 1 1 d . . . C 1
N23 N 0.5634(5) 0.2301(3) 0.4329(5) 0.0170(17) Uani 1 1 d . . . . .
N24 N 0.6072(5) 0.1714(3) 0.3683(5) 0.0213(19) Uani 1 1 d . . . E 1
N25 N 1.0373(5) 0.2668(3) 0.5737(5) 0.0177(18) Uani 1 1 d . . . . .
N26 N 1.0941(5) 0.2361(3) 0.6893(5) 0.0194(18) Uani 1 1 d . . . . .
N27 N 0.9279(5) 0.2371(3) 0.3507(5) 0.0181(18) Uani 1 1 d . . . . .
N28 N 0.8652(5) 0.2664(3) 0.2338(5) 0.0196(18) Uani 1 1 d . . . . .
N29 N 0.5610(4) 0.4926(2) 0.6028(4) 0.0109(15) Uani 1 1 d . U . . .
N30 N 0.5474(5) 0.4851(3) 0.7111(5) 0.0216(18) Uani 1 1 d . U . . .
N31 N 0.5643(5) -0.0121(3) 0.6007(5) 0.0143(16) Uani 1 1 d . U . . .
N32 N 0.6168(5) -0.0689(3) 0.6949(5) 0.0228(18) Uani 1 1 d . U . . .
N33 N 0.5717(6) 0.3778(3) 0.3129(6) 0.031(2) Uani 1 1 d . . . . .
N34 N 0.4044(6) 0.3822(3) 0.2690(5) 0.0220(19) Uani 1 1 d . . . . .
O1 O 0.8628(4) 0.4694(2) 0.9805(4) 0.0214(16) Uani 1 1 d . . . . .
O2 O 1.1316(5) 0.5375(2) 0.5160(4) 0.0236(17) Uani 1 1 d . . . . .
O3 O 0.3103(5) 0.2760(3) 0.6994(4) 0.0295(18) Uani 1 1 d . . . . .
O4 O 0.6722(5) 0.1953(3) 0.2914(4) 0.0333(19) Uani 1 1 d . . . . .
O5 O 1.1352(5) 0.2889(2) 0.7796(4) 0.0262(17) Uani 1 1 d . . . . .
O6 O 0.8676(4) 0.2177(2) 0.1458(4) 0.0202(15) Uani 1 1 d . . . . .
O7 O 0.6816(4) 0.4852(3) 0.8116(4) 0.0272(17) Uani 1 1 d . U . . .
O8 O 0.6890(6) -0.0418(3) 0.8060(4) 0.043(2) Uani 1 1 d . U . . .
O9 O 0.3171(5) 0.3622(3) 0.1560(4) 0.037(2) 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
Ag1 C1 2.059(9) . ?
Ag1 C2 2.072(9) . ?
Ag1 Ag5 3.1265(17) 2_756 ?
Ag2 C4 2.059(8) . ?
Ag2 C3 2.072(8) . ?
Ag2 Ag8 3.1402(18) . ?
Ag3 C6 2.081(9) . ?
Ag3 C5 2.088(8) . ?
Ag3 Ag7 2.9860(16) 3_666 ?
Ag4 C8 2.071(9) . ?
Ag4 C7 2.084(9) . ?
Ag4 Ag6 3.0605(17) . ?
Ag5 C9 2.063(9) . ?
Ag5 C10 2.076(9) . ?
Ag6 C11 2.080(9) . ?
Ag6 C12 2.080(9) . ?
Ag7 C14 2.052(9) . ?
Ag7 C13 2.077(8) . ?
Ag8 C15 2.063(9) . ?
Ag8 C16 2.089(9) . ?
C1 N1 1.154(11) . ?
C2 N2 1.158(11) . ?
C3 N3 1.161(11) . ?
C4 N4 1.173(11) . ?
C5 N5 1.152(10) . ?
C6 N6 1.153(11) . ?
C7 N7 1.135(11) . ?
C8 N8 1.158(11) . ?
C9 N9 1.166(11) . ?
C10 N10 1.140(11) . ?
C11 N11 1.177(11) . ?
C12 N12 1.156(11) . ?
C13 N13 1.140(11) . ?
C14 N14 1.178(11) . ?
C15 N15 1.166(11) . ?
C16 N16 1.135(11) . ?
C17 N17 1.327(12) . ?
C17 N18 1.343(12) . ?
C17 H17 0.9500 . ?
C18 N17 1.368(11) . ?
C18 C19 1.394(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(13) . ?
C19 H19 0.9500 . ?
C20 O1 1.348(12) . ?
C20 N18 1.373(12) . ?
C21 O1 1.459(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N19 1.342(12) . ?
C22 N20 1.355(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(14) . ?
C23 N19 1.364(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(13) . ?
C24 H24 0.9500 . ?
C25 N20 1.329(12) . ?
C25 O2 1.353(12) . ?
C26 O2 1.452(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N21 1.322(13) . ?
C27 N22 1.365(13) . ?
C27 H27 0.9500 . ?
C28 N21 1.370(10) . ?
C28 C29 1.388(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(14) . ?
C29 H29 0.9500 . ?
C30 N22 1.336(11) . ?
C30 O3 1.351(11) . ?
C31 O3 1.449(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N23 1.336(11) . ?
C32 N24 1.342(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(14) . ?
C33 N23 1.373(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(13) . ?
C34 H34 0.9500 . ?
C35 N24 1.308(13) . ?
C35 O4 1.350(13) . ?
C36 O4 1.414(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N25 1.323(13) . ?
C37 N26 1.354(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.352(15) . ?
C38 N25 1.361(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.414(14) . ?
C39 H39 0.9500 . ?
C40 N26 1.324(12) . ?
C40 O5 1.326(13) . ?
C41 O5 1.462(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N28 1.334(14) . ?
C42 N27 1.344(13) . ?
C42 H42 0.9500 . ?
C43 N27 1.370(12) . ?
C43 C44 1.372(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(13) . ?
C44 H44 0.9500 . ?
C45 O6 1.319(12) . ?
C45 N28 1.341(12) . ?
C46 O6 1.441(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N30 1.333(13) . ?
C47 N29 1.363(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.352(14) . ?
C48 N29 1.372(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.419(13) . ?
C49 H49 0.9500 . ?
C50 N30 1.330(12) . ?
C50 O7 1.336(13) . ?
C51 O7 1.455(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N32 1.353(13) . ?
C52 N31 1.372(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(16) . ?
C53 N31 1.380(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(14) . ?
C54 H54 0.9500 . ?
C55 N32 1.318(14) . ?
C55 O8 1.336(14) . ?
C56 O8 1.465(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N33 1.328(13) . ?
C57 N34 1.359(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.349(16) . ?
C58 N33 1.371(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.417(14) . ?
C59 H59 0.9500 . ?
C60 N34 1.329(15) . ?
C60 O9 1.344(13) . ?
C61 O9 1.488(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Fe1 N5 1.949(7) . ?
Fe1 N8 1.949(7) 4_666 ?
Fe1 N3 1.958(7) . ?
Fe1 N1 1.960(8) . ?
Fe1 N19 2.002(9) . ?
Fe1 N17 2.016(9) . ?
Fe2 N4 1.942(8) . ?
Fe2 N2 1.949(8) 2_746 ?
Fe2 N6 1.950(8) 3_666 ?
Fe2 N7 1.961(7) . ?
Fe2 N21 2.010(8) . ?
Fe2 N23 2.021(9) . ?
Fe3 N16 2.153(7) . ?
Fe3 N10 2.158(7) . ?
Fe3 N13 2.161(7) 1_655 ?
Fe3 N12 2.179(7) 1_655 ?
Fe3 N27 2.186(9) . ?
Fe3 N25 2.235(9) . ?
Fe4 N14 1.937(7) 3_666 ?
Fe4 N14 1.937(7) . ?
Fe4 N15 1.942(7) 3_666 ?
Fe4 N15 1.942(7) . ?
Fe4 N29 2.014(8) . ?
Fe4 N29 2.014(8) 3_666 ?
Fe5 N11 1.938(7) . ?
Fe5 N11 1.938(7) 3_656 ?
Fe5 N9 1.944(7) 3_656 ?
Fe5 N9 1.944(7) . ?
Fe5 N31 1.997(9) . ?
Fe5 N31 1.997(9) 3_656 ?

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 Ag1 C2 178.5(4) . . ?
C1 Ag1 Ag5 91.4(3) . 2_756 ?
C2 Ag1 Ag5 87.4(3) . 2_756 ?
C4 Ag2 C3 172.9(4) . . ?
C4 Ag2 Ag8 80.6(3) . . ?
C3 Ag2 Ag8 106.2(3) . . ?
C6 Ag3 C5 166.3(4) . . ?
C6 Ag3 Ag7 82.2(3) . 3_666 ?
C5 Ag3 Ag7 85.1(3) . 3_666 ?
C8 Ag4 C7 177.0(4) . . ?
C8 Ag4 Ag6 109.0(3) . . ?
C7 Ag4 Ag6 68.2(3) . . ?
C9 Ag5 C10 176.1(4) . . ?
C9 Ag5 Ag1 69.7(3) . 2_746 ?
C10 Ag5 Ag1 111.0(3) . 2_746 ?
C11 Ag6 C12 175.7(4) . . ?
C11 Ag6 Ag4 83.3(3) . . ?
C12 Ag6 Ag4 94.0(3) . . ?
C14 Ag7 C13 176.8(4) . . ?
C14 Ag7 Ag3 78.0(3) . 3_666 ?
C13 Ag7 Ag3 104.6(3) . 3_666 ?
C15 Ag8 C16 169.5(4) . . ?
C15 Ag8 Ag2 67.4(3) . . ?
C16 Ag8 Ag2 102.2(3) . . ?
N1 C1 Ag1 175.0(8) . . ?
N2 C2 Ag1 166.2(9) . . ?
N3 C3 Ag2 173.7(8) . . ?
N4 C4 Ag2 175.9(9) . . ?
N5 C5 Ag3 176.3(9) . . ?
N6 C6 Ag3 172.4(9) . . ?
N7 C7 Ag4 176.8(8) . . ?
N8 C8 Ag4 176.0(9) . . ?
N9 C9 Ag5 175.6(9) . . ?
N10 C10 Ag5 176.7(10) . . ?
N11 C11 Ag6 168.8(9) . . ?
N12 C12 Ag6 176.7(8) . . ?
N13 C13 Ag7 174.8(9) . . ?
N14 C14 Ag7 169.3(9) . . ?
N15 C15 Ag8 177.1(9) . . ?
N16 C16 Ag8 177.9(11) . . ?
N17 C17 N18 126.7(9) . . ?
N17 C17 H17 116.6 . . ?
N18 C17 H17 116.6 . . ?
N17 C18 C19 121.5(9) . . ?
N17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 117.1(9) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
O1 C20 N18 120.1(9) . . ?
O1 C20 C19 118.3(9) . . ?
N18 C20 C19 121.5(9) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N19 C22 N20 127.5(9) . . ?
N19 C22 H22 116.2 . . ?
N20 C22 H22 116.2 . . ?
C24 C23 N19 123.4(9) . . ?
C24 C23 H23 118.3 . . ?
N19 C23 H23 118.3 . . ?
C23 C24 C25 116.4(9) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
N20 C25 O2 119.7(9) . . ?
N20 C25 C24 123.5(9) . . ?
O2 C25 C24 116.8(9) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N21 C27 N22 127.7(8) . . ?
N21 C27 H27 116.1 . . ?
N22 C27 H27 116.1 . . ?
N21 C28 C29 121.6(9) . . ?
N21 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 116.9(8) . . ?
C30 C29 H29 121.5 . . ?
C28 C29 H29 121.5 . . ?
N22 C30 O3 119.6(10) . . ?
N22 C30 C29 123.6(9) . . ?
O3 C30 C29 116.8(8) . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N23 C32 N24 126.5(9) . . ?
N23 C32 H32 116.7 . . ?
N24 C32 H32 116.7 . . ?
C34 C33 N23 120.9(9) . . ?
C34 C33 H33 119.6 . . ?
N23 C33 H33 119.6 . . ?
C33 C34 C35 117.8(9) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
N24 C35 O4 121.2(9) . . ?
N24 C35 C34 122.3(10) . . ?
O4 C35 C34 116.5(9) . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N25 C37 N26 128.1(10) . . ?
N25 C37 H37 115.9 . . ?
N26 C37 H37 115.9 . . ?
C39 C38 N25 122.8(10) . . ?
C39 C38 H38 118.6 . . ?
N25 C38 H38 118.6 . . ?
C38 C39 C40 116.9(9) . . ?
C38 C39 H39 121.6 . . ?
C40 C39 H39 121.6 . . ?
N26 C40 O5 119.9(9) . . ?
N26 C40 C39 122.5(10) . . ?
O5 C40 C39 117.5(9) . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N28 C42 N27 129.0(9) . . ?
N28 C42 H42 115.5 . . ?
N27 C42 H42 115.5 . . ?
N27 C43 C44 124.0(9) . . ?
N27 C43 H43 118.0 . . ?
C44 C43 H43 118.0 . . ?
C43 C44 C45 116.8(9) . . ?
C43 C44 H44 121.6 . . ?
C45 C44 H44 121.6 . . ?
O6 C45 N28 120.6(9) . . ?
O6 C45 C44 117.7(9) . . ?
N28 C45 C44 121.7(10) . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N30 C47 N29 124.1(8) . . ?
N30 C47 H47 118.0 . . ?
N29 C47 H47 118.0 . . ?
C49 C48 N29 121.6(8) . . ?
C49 C48 H48 119.2 . . ?
N29 C48 H48 119.2 . . ?
C48 C49 C50 118.1(8) . . ?
C48 C49 H49 121.0 . . ?
C50 C49 H49 121.0 . . ?
N30 C50 O7 122.4(9) . . ?
N30 C50 C49 120.5(10) . . ?
O7 C50 C49 117.1(8) . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N32 C52 N31 125.5(9) . . ?
N32 C52 H52 117.3 . . ?
N31 C52 H52 117.3 . . ?
C54 C53 N31 123.6(9) . . ?
C54 C53 H53 118.2 . . ?
N31 C53 H53 118.2 . . ?
C53 C54 C55 116.3(10) . . ?
C53 C54 H54 121.8 . . ?
C55 C54 H54 121.8 . . ?
N32 C55 O8 120.2(10) . . ?
N32 C55 C54 122.9(11) . . ?
O8 C55 C54 116.8(10) . . ?
O8 C56 H56A 109.5 . . ?
O8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N33 C57 N34 127.4(11) . . ?
N33 C57 H57 116.3 . . ?
N34 C57 H57 116.3 . . ?
C59 C58 N33 122.3(10) . . ?
C59 C58 H58 118.8 . . ?
N33 C58 H58 118.8 . . ?
C58 C59 C60 118.1(11) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
N34 C60 O9 119.7(9) . . ?
N34 C60 C59 121.1(10) . . ?
O9 C60 C59 119.1(11) . . ?
O9 C61 H61A 109.5 . . ?
O9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 Fe1 N8 178.0(4) . 4_666 ?
N5 Fe1 N3 90.6(3) . . ?
N8 Fe1 N3 90.0(3) 4_666 . ?
N5 Fe1 N1 89.9(3) . . ?
N8 Fe1 N1 89.7(3) 4_666 . ?
N3 Fe1 N1 176.4(3) . . ?
N5 Fe1 N19 90.7(3) . . ?
N8 Fe1 N19 91.2(3) 4_666 . ?
N3 Fe1 N19 90.2(3) . . ?
N1 Fe1 N19 86.2(3) . . ?
N5 Fe1 N17 89.3(3) . . ?
N8 Fe1 N17 88.8(3) 4_666 . ?
N3 Fe1 N17 90.4(3) . . ?
N1 Fe1 N17 93.1(3) . . ?
N19 Fe1 N17 179.3(3) . . ?
N4 Fe2 N2 89.4(3) . 2_746 ?
N4 Fe2 N6 89.7(3) . 3_666 ?
N2 Fe2 N6 179.1(3) 2_746 3_666 ?
N4 Fe2 N7 177.1(3) . . ?
N2 Fe2 N7 93.1(3) 2_746 . ?
N6 Fe2 N7 87.7(3) 3_666 . ?
N4 Fe2 N21 90.4(3) . . ?
N2 Fe2 N21 89.9(3) 2_746 . ?
N6 Fe2 N21 90.3(3) 3_666 . ?
N7 Fe2 N21 91.0(3) . . ?
N4 Fe2 N23 90.8(3) . . ?
N2 Fe2 N23 89.5(3) 2_746 . ?
N6 Fe2 N23 90.2(3) 3_666 . ?
N7 Fe2 N23 87.8(3) . . ?
N21 Fe2 N23 178.7(3) . . ?
N16 Fe3 N10 91.7(3) . . ?
N16 Fe3 N13 89.5(3) . 1_655 ?
N10 Fe3 N13 178.5(3) . 1_655 ?
N16 Fe3 N12 178.2(3) . 1_655 ?
N10 Fe3 N12 89.0(3) . 1_655 ?
N13 Fe3 N12 89.8(3) 1_655 1_655 ?
N16 Fe3 N27 91.2(3) . . ?
N10 Fe3 N27 90.0(3) . . ?
N13 Fe3 N27 91.0(3) 1_655 . ?
N12 Fe3 N27 90.4(3) 1_655 . ?
N16 Fe3 N25 89.1(3) . . ?
N10 Fe3 N25 92.1(3) . . ?
N13 Fe3 N25 87.0(3) 1_655 . ?
N12 Fe3 N25 89.2(3) 1_655 . ?
N27 Fe3 N25 177.9(3) . . ?
N14 Fe4 N14 180.0(4) 3_666 . ?
N14 Fe4 N15 91.7(3) 3_666 3_666 ?
N14 Fe4 N15 88.3(3) . 3_666 ?
N14 Fe4 N15 88.3(3) 3_666 . ?
N14 Fe4 N15 91.7(3) . . ?
N15 Fe4 N15 180.0(3) 3_666 . ?
N14 Fe4 N29 90.4(3) 3_666 . ?
N14 Fe4 N29 89.6(3) . . ?
N15 Fe4 N29 89.0(3) 3_666 . ?
N15 Fe4 N29 91.0(3) . . ?
N14 Fe4 N29 89.6(3) 3_666 3_666 ?
N14 Fe4 N29 90.4(3) . 3_666 ?
N15 Fe4 N29 91.0(3) 3_666 3_666 ?
N15 Fe4 N29 89.0(3) . 3_666 ?
N29 Fe4 N29 180.0 . 3_666 ?
N11 Fe5 N11 180.0 . 3_656 ?
N11 Fe5 N9 88.6(3) . 3_656 ?
N11 Fe5 N9 91.4(3) 3_656 3_656 ?
N11 Fe5 N9 91.4(3) . . ?
N11 Fe5 N9 88.6(3) 3_656 . ?
N9 Fe5 N9 180.0 3_656 . ?
N11 Fe5 N31 90.3(3) . . ?
N11 Fe5 N31 89.7(3) 3_656 . ?
N9 Fe5 N31 90.3(3) 3_656 . ?
N9 Fe5 N31 89.7(3) . . ?
N11 Fe5 N31 89.7(3) . 3_656 ?
N11 Fe5 N31 90.3(3) 3_656 3_656 ?
N9 Fe5 N31 89.7(3) 3_656 3_656 ?
N9 Fe5 N31 90.3(3) . 3_656 ?
N31 Fe5 N31 180.0 . 3_656 ?
C1 N1 Fe1 170.8(9) . . ?
C2 N2 Fe2 170.4(8) . 2_756 ?
C3 N3 Fe1 179.0(8) . . ?
C4 N4 Fe2 178.3(9) . . ?
C5 N5 Fe1 176.0(8) . . ?
C6 N6 Fe2 174.7(8) . 3_666 ?
C7 N7 Fe2 174.5(8) . . ?
C8 N8 Fe1 176.2(9) . 4_465 ?
C9 N9 Fe5 175.2(8) . . ?
C10 N10 Fe3 174.2(8) . . ?
C11 N11 Fe5 172.7(9) . . ?
C12 N12 Fe3 177.5(8) . 1_455 ?
C13 N13 Fe3 166.6(9) . 1_455 ?
C14 N14 Fe4 175.7(7) . . ?
C15 N15 Fe4 175.6(8) . . ?
C16 N16 Fe3 172.3(9) . . ?
C17 N17 C18 116.8(9) . . ?
C17 N17 Fe1 122.0(6) . . ?
C18 N17 Fe1 121.2(7) . . ?
C17 N18 C20 116.1(8) . . ?
C22 N19 C23 114.3(9) . . ?
C22 N19 Fe1 121.8(6) . . ?
C23 N19 Fe1 123.9(7) . . ?
C25 N20 C22 114.7(9) . . ?
C27 N21 C28 115.7(8) . . ?
C27 N21 Fe2 122.8(6) . . ?
C28 N21 Fe2 121.5(7) . . ?
C30 N22 C27 114.5(9) . . ?
C32 N23 C33 115.8(8) . . ?
C32 N23 Fe2 121.5(6) . . ?
C33 N23 Fe2 122.6(6) . . ?
C35 N24 C32 116.7(8) . . ?
C37 N25 C38 114.9(10) . . ?
C37 N25 Fe3 121.5(7) . . ?
C38 N25 Fe3 123.6(7) . . ?
C40 N26 C37 114.8(9) . . ?
C42 N27 C43 112.6(9) . . ?
C42 N27 Fe3 125.0(7) . . ?
C43 N27 Fe3 122.0(7) . . ?
C42 N28 C45 115.9(9) . . ?
C47 N29 C48 116.8(9) . . ?
C47 N29 Fe4 121.9(6) . . ?
C48 N29 Fe4 121.3(6) . . ?
C50 N30 C47 118.9(8) . . ?
C52 N31 C53 114.3(9) . . ?
C52 N31 Fe5 121.7(7) . . ?
C53 N31 Fe5 124.0(6) . . ?
C55 N32 C52 117.3(9) . . ?
C57 N33 C58 115.0(10) . . ?
C60 N34 C57 116.0(9) . . ?
C20 O1 C21 118.6(8) . . ?
C25 O2 C26 116.1(8) . . ?
C30 O3 C31 117.9(8) . . ?
C35 O4 C36 116.4(9) . . ?
C40 O5 C41 118.1(8) . . ?
C45 O6 C46 118.3(8) . . ?
C50 O7 C51 115.3(8) . . ?
C55 O8 C56 115.7(10) . . ?
C60 O9 C61 118.2(11) . . ?

_refine_diff_density_max         2.545
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.245


_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_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2191449'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C31 H28 Ag4 Fe2 N17 O5'
_chemical_formula_weight         1261.88

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   29.288(6)
_cell_length_b                   10.788(2)
_cell_length_c                   14.325(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.039(4)
_cell_angle_gamma                90
_cell_volume                     4526.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4103
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.12

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.376
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.818
_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  0.62
_exptl_absorpt_correction_T_max  0.82
_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            15585
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.391
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5665
_reflns_number_gt                4262
_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.,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+0.6143P] 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         5665
_refine_ls_number_parameters     347
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.63260(2) 0.38064(6) 0.76409(4) 0.05740(17) Uani 1 1 d . . . . .
Ag2 Ag 0.88601(2) 0.16878(6) 0.74116(5) 0.06210(19) Uani 1 1 d . . . . .
C1 C 0.6826(3) 0.3391(7) 0.6690(5) 0.0503(16) Uani 1 1 d . . . . .
C2 C 0.5824(2) 0.4219(7) 0.8581(5) 0.0501(16) Uani 1 1 d . . . . .
C3 C 0.8345(2) 0.2157(7) 0.6492(5) 0.0486(15) Uani 1 1 d . . . . .
C4 C 0.9360(2) 0.1186(8) 0.8367(5) 0.0547(17) Uani 1 1 d . . . . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0334(2) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 1.000000 0.0318(2) Uani 1 2 d S . P . .
N1 N 0.70760(19) 0.3147(6) 0.6121(4) 0.0478(13) Uani 1 1 d . . . . .
N2 N 0.55410(18) 0.4504(6) 0.9089(4) 0.0480(13) Uani 1 1 d . . . . .
N3 N 0.80581(19) 0.2329(6) 0.5968(4) 0.0462(13) Uani 1 1 d . . . . .
N4 N 0.9612(2) 0.0811(7) 0.8887(4) 0.0573(15) Uani 1 1 d . . . . .
N5 N 0.77076(17) 0.4435(5) 0.4634(4) 0.0437(12) Uani 1 1 d . . . . .
N6 N 0.8018(2) 0.6366(6) 0.5119(5) 0.0548(15) Uani 1 1 d . . . . .
C5 C 0.7879(2) 0.5189(7) 0.5261(5) 0.0513(16) Uani 1 1 d . . . . .
H5 H 0.790660 0.488122 0.586514 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7659(2) 0.4907(8) 0.3763(5) 0.0555(17) Uani 1 1 d . . . . .
H6 H 0.753532 0.441376 0.329484 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7787(3) 0.6074(8) 0.3561(5) 0.0605(19) Uani 1 1 d . . . . .
H7 H 0.775544 0.638920 0.296029 0.073 Uiso 1 1 calc R U . . .
C8 C 0.7969(2) 0.6797(7) 0.4277(6) 0.0558(18) Uani 1 1 d . . . . .
C9 C 0.8301(4) 0.8671(8) 0.4796(7) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.858059 0.828734 0.499382 0.113 Uiso 1 1 calc R U . . .
H9B H 0.809533 0.872691 0.531519 0.113 Uiso 1 1 calc R U . . .
H9C H 0.836450 0.948745 0.456275 0.113 Uiso 1 1 calc R U . . .
N7A N 0.4678(3) 0.3168(5) 0.9860(9) 0.045(4) Uani 0.482(7) 1 d G U P A 1
C11A C 0.4212(3) 0.3037(6) 0.9712(9) 0.048(3) Uani 0.482(7) 1 d G . P A 1
H11A H 0.403202 0.373252 0.959990 0.058 Uiso 0.482(7) 1 calc R U P A 1
C12A C 0.4013(2) 0.1867(8) 0.9730(9) 0.065(6) Uani 0.482(7) 1 d G . P A 1
H12A H 0.370114 0.177909 0.963053 0.078 Uiso 0.482(7) 1 calc R U P A 1
C13A C 0.4282(3) 0.0827(6) 0.9897(10) 0.061(5) Uani 0.482(7) 1 d DG . P A 1
N8A N 0.4748(3) 0.0958(6) 1.0046(9) 0.069(5) Uani 0.482(7) 1 d G . P A 1
C10A C 0.4946(2) 0.2128(7) 1.0027(9) 0.067(5) Uani 0.482(7) 1 d G . P A 1
H10A H 0.525857 0.221602 1.012681 0.080 Uiso 0.482(7) 1 calc R U P A 1
O2A O 0.4095(4) -0.0239(9) 0.9944(15) 0.089(5) Uani 0.482(7) 1 d D . P A 1
C14A C 0.4377(9) -0.1317(16) 1.020(2) 0.098(9) Uani 0.482(7) 1 d . . P A 1
H14A H 0.468924 -0.115708 1.003892 0.147 Uiso 0.482(7) 1 calc R U P A 1
H14B H 0.427088 -0.203505 0.986865 0.147 Uiso 0.482(7) 1 calc R U P A 1
H14C H 0.435358 -0.146064 1.085969 0.147 Uiso 0.482(7) 1 calc R U P A 1
C51A C 0.500000 0.201(3) 0.750000 0.15(2) Uani 0.414(6) 2 d DS TU P B 1
H51A H 0.500000 0.287105 0.749998 0.183 Uiso 0.414(6) 2 calc R U P B 1
C52A C 0.4599(6) 0.0186(17) 0.7418(18) 0.076(5) Uani 0.414(6) 1 d D U P B 1
C53A C 0.500000 -0.053(2) 0.750000 0.093(9) Uani 0.414(6) 2 d DS TU P B 1
H53A H 0.500000 -0.138981 0.749999 0.111 Uiso 0.414(6) 2 calc R U P B 1
N51A N 0.4578(6) 0.1418(15) 0.7463(18) 0.095(6) Uani 0.414(6) 1 d D U P B 1
O51A O 0.4217(6) -0.0401(14) 0.7366(19) 0.099(6) Uani 0.414(6) 1 d D . P B 1
C54A C 0.3820(15) 0.052(4) 0.723(4) 0.16(2) Uani 0.414(6) 1 d D U P B 1
H54A H 0.383474 0.114857 0.771054 0.234 Uiso 0.414(6) 1 calc R U P B 1
H54B H 0.353475 0.009181 0.727647 0.234 Uiso 0.414(6) 1 calc R U P B 1
H54C H 0.384479 0.090927 0.663130 0.234 Uiso 0.414(6) 1 calc R U P B 1
N7B N 0.4651(5) 0.3276(10) 0.9569(8) 0.064(5) Uani 0.518(7) 1 d G U P A 2
C11B C 0.4446(5) 0.2483(13) 1.0208(6) 0.088(6) Uani 0.518(7) 1 d G . P A 2
H11B H 0.445945 0.265895 1.084273 0.105 Uiso 0.518(7) 1 calc R U P A 2
C12B C 0.4220(6) 0.1427(13) 0.9898(9) 0.122(15) Uani 0.518(7) 1 d G . P A 2
H12B H 0.408254 0.089636 1.032548 0.146 Uiso 0.518(7) 1 calc R U P A 2
C13B C 0.4199(6) 0.1164(11) 0.8949(10) 0.108(8) Uani 0.518(7) 1 d DG . P A 2
N8B N 0.4404(5) 0.1957(11) 0.8310(7) 0.084(5) Uani 0.518(7) 1 d G . P A 2
C10B C 0.4630(4) 0.3013(9) 0.8620(7) 0.070(4) Uani 0.518(7) 1 d G . P A 2
H10B H 0.476752 0.354366 0.819200 0.084 Uiso 0.518(7) 1 calc R U P A 2
O2B O 0.3981(9) 0.0234(19) 0.8592(17) 0.190(13) Uani 0.518(7) 1 d D . P A 2
C14B C 0.3842(10) 0.015(2) 0.755(2) 0.118(12) Uani 0.518(7) 1 d D U P A 2
H14D H 0.354392 0.050890 0.746513 0.176 Uiso 0.518(7) 1 calc R U P A 2
H14E H 0.383745 -0.069718 0.735409 0.176 Uiso 0.518(7) 1 calc R U P A 2
H14F H 0.405886 0.060441 0.717596 0.176 Uiso 0.518(7) 1 calc R U P A 2
O1 O 0.8101(2) 0.7956(6) 0.4086(5) 0.0724(17) 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
Ag1 C2 2.044(6) . ?
Ag1 C1 2.050(6) . ?
Ag1 Ag2 3.1569(11) 8_657 ?
Ag2 C3 2.064(6) . ?
Ag2 C4 2.076(7) . ?
C1 N1 1.128(8) . ?
C2 N2 1.144(8) . ?
C3 N3 1.143(8) . ?
C4 N4 1.123(9) . ?
Fe1 N1 2.147(5) 7_656 ?
Fe1 N1 2.147(5) . ?
Fe1 N3 2.151(5) . ?
Fe1 N3 2.151(5) 7_656 ?
Fe1 N5 2.237(6) 7_656 ?
Fe1 N5 2.237(6) . ?
Fe2 N2 2.122(5) . ?
Fe2 N2 2.122(5) 5_667 ?
Fe2 N4 2.144(6) 7_657 ?
Fe2 N4 2.144(6) 3_455 ?
Fe2 N7A 2.199(6) 5_667 ?
Fe2 N7A 2.199(6) . ?
Fe2 N7B 2.210(8) 5_667 ?
Fe2 N7B 2.210(8) . ?
N5 C5 1.311(9) . ?
N5 C6 1.355(9) . ?
N6 C8 1.301(10) . ?
N6 C5 1.350(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.345(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(11) . ?
C7 H7 0.9300 . ?
C8 O1 1.337(10) . ?
C9 O1 1.404(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N7A C11A 1.3900 . ?
N7A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A O2A 1.276(10) . ?
C13A N8A 1.3900 . ?
N8A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
O2A C14A 1.47(2) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C51A N51A 1.391(16) 6_657 ?
C51A N51A 1.391(16) . ?
C51A H51A 0.9300 . ?
C52A O51A 1.29(2) . ?
C52A N51A 1.332(16) . ?
C52A C53A 1.408(15) . ?
C53A H53A 0.9300 . ?
O51A C54A 1.544(19) . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
N7B C11B 1.3900 . ?
N7B C10B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B O2B 1.295(14) . ?
C13B N8B 1.3900 . ?
N8B C10B 1.3900 . ?
C10B H10B 0.9300 . ?
O2B C14B 1.553(19) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?

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 Ag1 C1 179.5(3) . . ?
C2 Ag1 Ag2 71.2(2) . 8_657 ?
C1 Ag1 Ag2 108.8(2) . 8_657 ?
C3 Ag2 C4 177.9(3) . . ?
C3 Ag2 Ag1 95.8(2) . 8_647 ?
C4 Ag2 Ag1 83.1(2) . 8_647 ?
N1 C1 Ag1 174.9(7) . . ?
N2 C2 Ag1 176.8(7) . . ?
N3 C3 Ag2 175.1(7) . . ?
N4 C4 Ag2 173.6(8) . . ?
N1 Fe1 N1 180.0 7_656 . ?
N1 Fe1 N3 90.8(2) 7_656 . ?
N1 Fe1 N3 89.2(2) . . ?
N1 Fe1 N3 89.2(2) 7_656 7_656 ?
N1 Fe1 N3 90.8(2) . 7_656 ?
N3 Fe1 N3 180.0 . 7_656 ?
N1 Fe1 N5 91.7(2) 7_656 7_656 ?
N1 Fe1 N5 88.3(2) . 7_656 ?
N3 Fe1 N5 88.6(2) . 7_656 ?
N3 Fe1 N5 91.4(2) 7_656 7_656 ?
N1 Fe1 N5 88.3(2) 7_656 . ?
N1 Fe1 N5 91.7(2) . . ?
N3 Fe1 N5 91.4(2) . . ?
N3 Fe1 N5 88.6(2) 7_656 . ?
N5 Fe1 N5 180.0 7_656 . ?
N2 Fe2 N2 180.0 . 5_667 ?
N2 Fe2 N4 87.6(2) . 7_657 ?
N2 Fe2 N4 92.4(2) 5_667 7_657 ?
N2 Fe2 N4 92.4(2) . 3_455 ?
N2 Fe2 N4 87.6(2) 5_667 3_455 ?
N4 Fe2 N4 180.0 7_657 3_455 ?
N2 Fe2 N7A 87.8(3) . 5_667 ?
N2 Fe2 N7A 92.2(3) 5_667 5_667 ?
N4 Fe2 N7A 94.1(3) 7_657 5_667 ?
N4 Fe2 N7A 85.9(3) 3_455 5_667 ?
N2 Fe2 N7A 92.2(3) . . ?
N2 Fe2 N7A 87.8(3) 5_667 . ?
N4 Fe2 N7A 85.9(3) 7_657 . ?
N4 Fe2 N7A 94.1(3) 3_455 . ?
N7A Fe2 N7A 180.0 5_667 . ?
N2 Fe2 N7B 92.2(4) . 5_667 ?
N2 Fe2 N7B 87.8(4) 5_667 5_667 ?
N4 Fe2 N7B 83.7(4) 7_657 5_667 ?
N4 Fe2 N7B 96.3(4) 3_455 5_667 ?
N7A Fe2 N7B 11.5(5) 5_667 5_667 ?
N7A Fe2 N7B 168.5(5) . 5_667 ?
N2 Fe2 N7B 87.8(4) . . ?
N2 Fe2 N7B 92.2(4) 5_667 . ?
N4 Fe2 N7B 96.3(4) 7_657 . ?
N4 Fe2 N7B 83.7(4) 3_455 . ?
N7B Fe2 N7B 180.0 5_667 . ?
C1 N1 Fe1 173.2(6) . . ?
C2 N2 Fe2 178.0(6) . . ?
C3 N3 Fe1 175.3(6) . . ?
C4 N4 Fe2 171.0(6) . 3_545 ?
C5 N5 C6 115.9(7) . . ?
C5 N5 Fe1 121.5(5) . . ?
C6 N5 Fe1 122.6(5) . . ?
C8 N6 C5 116.3(7) . . ?
N5 C5 N6 126.6(7) . . ?
N5 C5 H5 116.7 . . ?
N6 C5 H5 116.7 . . ?
C7 C6 N5 121.4(7) . . ?
C7 C6 H6 119.3 . . ?
N5 C6 H6 119.3 . . ?
C6 C7 C8 118.2(7) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N6 C8 O1 119.5(8) . . ?
N6 C8 C7 121.6(7) . . ?
O1 C8 C7 118.9(7) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11A N7A C10A 120.0 . . ?
C11A N7A Fe2 121.8(4) . . ?
C10A N7A Fe2 117.9(4) . . ?
N7A C11A C12A 120.0 . . ?
N7A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
O2A C13A C12A 119.6(8) . . ?
O2A C13A N8A 120.4(8) . . ?
C12A C13A N8A 120.0 . . ?
C10A N8A C13A 120.0 . . ?
N8A C10A N7A 120.0 . . ?
N8A C10A H10A 120.0 . . ?
N7A C10A H10A 120.0 . . ?
C13A O2A C14A 118.9(13) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N51A C51A N51A 125(3) 6_657 . ?
N51A C51A H51A 117.3 6_657 . ?
N51A C51A H51A 117.3 . . ?
O51A C52A N51A 116.9(15) . . ?
O51A C52A C53A 117.4(16) . . ?
N51A C52A C53A 125.5(18) . . ?
C52A C53A C52A 114(2) 6_657 . ?
C52A C53A H53A 123.2 6_657 . ?
C52A C53A H53A 123.2 . . ?
C52A N51A C51A 114.7(19) . . ?
C52A O51A C54A 110(2) . . ?
O51A C54A H54A 109.5 . . ?
O51A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O51A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C11B N7B C10B 120.0 . . ?
C11B N7B Fe2 122.3(6) . . ?
C10B N7B Fe2 117.7(6) . . ?
N7B C11B C12B 120.0 . . ?
N7B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
O2B C13B N8B 115.5(14) . . ?
O2B C13B C12B 124.4(14) . . ?
N8B C13B C12B 120.0 . . ?
C13B N8B C10B 120.0 . . ?
N8B C10B N7B 120.0 . . ?
N8B C10B H10B 120.0 . . ?
N7B C10B H10B 120.0 . . ?
C13B O2B C14B 123.5(18) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C8 O1 C9 119.1(7) . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.133


_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_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 2191451'
loop_
_audit_author_name
_audit_author_address
'Kosuke Kitase'
;Toho University
Japan
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2023-01-23 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            'C31 H28 Ag4 Fe2 N17 O5'
_chemical_formula_weight         1261.88

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.882(5)
_cell_length_b                   10.5619(19)
_cell_length_c                   13.999(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.020(3)
_cell_angle_gamma                90
_cell_volume                     4270.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7859
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.70

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             2452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    2.519
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.816
_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  0.66
_exptl_absorpt_correction_T_max  0.87
_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            13470
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5289
_reflns_number_gt                4629
_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.,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+0.6143P] 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         5289
_refine_ls_number_parameters     305
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   1.665
_refine_ls_restrained_S_all      1.658
_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
Ag1 Ag 0.62905(3) 0.38013(7) 0.76764(6) 0.0182(2) Uani 1 1 d . . . . .
Ag2 Ag 0.88864(3) 0.16728(8) 0.74502(7) 0.0229(2) Uani 1 1 d . . . . .
C1 C 0.6807(5) 0.3389(9) 0.6743(8) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.5785(4) 0.4260(10) 0.8634(8) 0.014(2) Uani 1 1 d . . . . .
C3 C 0.8362(4) 0.2141(10) 0.6514(8) 0.014(2) Uani 1 1 d . . . . .
C4 C 0.9388(5) 0.1181(13) 0.8428(9) 0.024(3) Uani 1 1 d . . . . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0095(4) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 1.000000 0.0081(4) Uani 1 2 d S . P . .
N1 N 0.7077(4) 0.3138(8) 0.6155(7) 0.0151(19) Uani 1 1 d . . . . .
N2 N 0.5494(3) 0.4558(8) 0.9129(6) 0.0115(17) Uani 1 1 d . . . . .
N3 N 0.8062(3) 0.2343(8) 0.5979(7) 0.0116(17) Uani 1 1 d . . . . .
N4 N 0.9643(4) 0.0754(10) 0.8989(7) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.7698(4) 0.4459(8) 0.4627(7) 0.0137(19) Uani 1 1 d . . . . .
N6 N 0.8021(4) 0.6431(9) 0.5140(8) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.7888(4) 0.5226(10) 0.5273(8) 0.016(2) Uani 1 1 d . . . . .
H5 H 0.793469 0.488448 0.589322 0.019 Uiso 1 1 calc R U . . .
C6 C 0.7652(5) 0.4938(10) 0.3737(8) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.753165 0.440741 0.324887 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7772(5) 0.6158(10) 0.3508(8) 0.021(3) Uani 1 1 d . . . . .
H7 H 0.773007 0.649689 0.288595 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7964(4) 0.6876(9) 0.4266(8) 0.014(2) Uani 1 1 d . . . . .
C9 C 0.8311(5) 0.8767(10) 0.4815(9) 0.023(3) Uani 1 1 d . . . . .
H9A H 0.862191 0.842592 0.492127 0.035 Uiso 1 1 calc R U . . .
H9B H 0.812965 0.869662 0.540427 0.035 Uiso 1 1 calc R U . . .
H9C H 0.833289 0.965852 0.462706 0.035 Uiso 1 1 calc R U . . .
N7A N 0.4704(5) 0.3302(9) 0.9862(13) 0.019(3) Uani 0.479(7) 1 d G . P A 1
C11A C 0.4228(5) 0.3172(10) 0.9740(12) 0.019(3) Uani 0.479(7) 1 d G . P A 1
H11A H 0.404047 0.390131 0.965454 0.023 Uiso 0.479(7) 1 calc R U P A 1
C12A C 0.4028(4) 0.1975(13) 0.9745(13) 0.023(5) Uani 0.479(7) 1 d G . P A 1
H12A H 0.370328 0.188683 0.966240 0.028 Uiso 0.479(7) 1 calc R U P A 1
C13A C 0.4303(5) 0.0908(9) 0.9871(13) 0.024(4) Uani 0.479(7) 1 d DG . P A 1
N8A N 0.4779(5) 0.1038(9) 0.9992(11) 0.019(3) Uani 0.479(7) 1 d G . P A 1
C10A C 0.4979(4) 0.2235(12) 0.9987(11) 0.016(3) Uani 0.479(7) 1 d G . P A 1
H10A H 0.530370 0.232307 1.006998 0.020 Uiso 0.479(7) 1 calc R U P A 1
O2A O 0.4116(6) -0.0199(11) 0.9955(17) 0.025(4) Uani 0.479(7) 1 d D U P A 1
C14A C 0.4410(11) -0.126(2) 1.017(3) 0.030(7) Uani 0.479(7) 1 d . U P A 1
H14A H 0.463554 -0.137386 0.965917 0.045 Uiso 0.479(7) 1 calc R U P A 1
H14B H 0.422101 -0.202431 1.023728 0.045 Uiso 0.479(7) 1 calc R U P A 1
H14C H 0.457315 -0.109703 1.077563 0.045 Uiso 0.479(7) 1 calc R U P A 1
C51A C 0.500000 0.210(2) 0.750000 0.027(9) Uani 0.479(7) 2 d DS T P A 1
H51A H 0.499999 0.300419 0.750001 0.032 Uiso 0.479(7) 2 calc R U P A 1
C52A C 0.4587(6) 0.0219(14) 0.7446(19) 0.016(4) Uani 0.479(7) 1 d D . P A 1
C53A C 0.500000 -0.045(2) 0.750000 0.024(8) Uani 0.479(7) 2 d DS T P A 1
H53A H 0.500000 -0.135296 0.750002 0.029 Uiso 0.479(7) 2 calc R U P A 1
N51A N 0.4572(6) 0.1514(13) 0.7454(19) 0.024(5) Uani 0.479(7) 1 d D . P A 1
O51A O 0.4185(7) -0.0400(15) 0.7352(16) 0.027(4) Uani 0.479(7) 1 d D . P A 1
C54A C 0.3743(12) 0.039(4) 0.731(4) 0.049(11) Uani 0.479(7) 1 d D . P A 1
H54A H 0.373228 0.095873 0.786831 0.074 Uiso 0.479(7) 1 calc R U P A 1
H54B H 0.347283 -0.017087 0.732595 0.074 Uiso 0.479(7) 1 calc R U P A 1
H54C H 0.373909 0.089381 0.672632 0.074 Uiso 0.479(7) 1 calc R U P A 1
N7B N 0.4682(6) 0.3388(11) 0.9641(9) 0.019(3) Uani 0.521(7) 1 d G . P A 2
C11B C 0.4472(6) 0.2592(13) 1.0302(7) 0.019(3) Uani 0.521(7) 1 d G . P A 2
H11B H 0.449751 0.276761 1.096593 0.023 Uiso 0.521(7) 1 calc R U P A 2
C12B C 0.4224(6) 0.1540(12) 0.9994(8) 0.023(5) Uani 0.521(7) 1 d G . P A 2
H12B H 0.408096 0.099654 1.044608 0.028 Uiso 0.521(7) 1 calc R U P A 2
C13B C 0.4187(5) 0.1283(11) 0.9023(9) 0.024(4) Uani 0.521(7) 1 d DG . P A 2
N8B N 0.4397(5) 0.2079(11) 0.8361(7) 0.019(3) Uani 0.521(7) 1 d G . P A 2
C10B C 0.4644(5) 0.3131(11) 0.8670(9) 0.016(3) Uani 0.521(7) 1 d G . P A 2
H10B H 0.478741 0.367442 0.821733 0.020 Uiso 0.521(7) 1 calc R U P A 2
O2B O 0.3952(8) 0.0322(15) 0.8697(15) 0.040(5) Uani 0.521(7) 1 d D . P A 2
C14B C 0.3917(14) 0.014(3) 0.7606(19) 0.049(11) Uani 0.521(7) 1 d D . P A 2
H14D H 0.381615 0.093307 0.730873 0.074 Uiso 0.521(7) 1 calc R U P A 2
H14E H 0.369161 -0.052873 0.746504 0.074 Uiso 0.521(7) 1 calc R U P A 2
H14F H 0.422040 -0.010154 0.735265 0.074 Uiso 0.521(7) 1 calc R U P A 2
O1 O 0.8084(3) 0.8054(7) 0.4061(6) 0.0191(18) 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
Ag1 C1 2.031(11) . ?
Ag1 C2 2.041(11) . ?
Ag1 Ag2 3.0807(13) 8_657 ?
Ag2 C4 2.059(13) . ?
Ag2 C3 2.062(11) . ?
C1 N1 1.163(15) . ?
C2 N2 1.134(14) . ?
C3 N3 1.165(15) . ?
C4 N4 1.167(17) . ?
Fe1 N3 2.131(10) . ?
Fe1 N3 2.132(10) 7_656 ?
Fe1 N1 2.137(10) . ?
Fe1 N1 2.137(10) 7_656 ?
Fe1 N5 2.209(9) 7_656 ?
Fe1 N5 2.209(9) . ?
Fe2 N4 1.924(10) 7_657 ?
Fe2 N4 1.924(10) 3_455 ?
Fe2 N2 1.934(9) 5_667 ?
Fe2 N2 1.934(9) . ?
Fe2 N7A 1.997(9) 5_667 ?
Fe2 N7A 1.997(9) . ?
Fe2 N7B 2.000(8) . ?
Fe2 N7B 2.000(8) 5_667 ?
N5 C5 1.332(15) . ?
N5 C6 1.351(14) . ?
N6 C8 1.321(15) . ?
N6 C5 1.341(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.416(16) . ?
C7 H7 0.9500 . ?
C8 O1 1.324(12) . ?
C9 O1 1.451(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N7A C11A 1.3900 . ?
N7A C10A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A O2A 1.294(13) . ?
C13A N8A 1.3900 . ?
N8A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
O2A C14A 1.44(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C51A N51A 1.387(15) . ?
C51A N51A 1.387(15) 6_657 ?
C51A H51A 0.9500 . ?
C52A O51A 1.34(3) . ?
C52A N51A 1.368(14) . ?
C52A C53A 1.390(15) . ?
C53A H53A 0.9500 . ?
O51A C54A 1.528(18) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
N7B C11B 1.3900 . ?
N7B C10B 1.3900 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B O2B 1.303(14) . ?
C13B N8B 1.3900 . ?
N8B C10B 1.3900 . ?
C10B H10B 0.9500 . ?
O2B C14B 1.542(19) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C2 178.1(5) . . ?
C1 Ag1 Ag2 107.2(3) . 8_657 ?
C2 Ag1 Ag2 71.7(3) . 8_657 ?
C4 Ag2 C3 177.5(5) . . ?
C4 Ag2 Ag1 84.6(4) . 8_647 ?
C3 Ag2 Ag1 94.5(3) . 8_647 ?
N1 C1 Ag1 174.7(11) . . ?
N2 C2 Ag1 176.2(10) . . ?
N3 C3 Ag2 176.7(9) . . ?
N4 C4 Ag2 171.2(12) . . ?
N3 Fe1 N3 180.0 . 7_656 ?
N3 Fe1 N1 88.5(4) . . ?
N3 Fe1 N1 91.5(4) 7_656 . ?
N3 Fe1 N1 91.5(4) . 7_656 ?
N3 Fe1 N1 88.5(4) 7_656 7_656 ?
N1 Fe1 N1 180.0(3) . 7_656 ?
N3 Fe1 N5 88.4(3) . 7_656 ?
N3 Fe1 N5 91.6(4) 7_656 7_656 ?
N1 Fe1 N5 88.2(3) . 7_656 ?
N1 Fe1 N5 91.8(3) 7_656 7_656 ?
N3 Fe1 N5 91.6(4) . . ?
N3 Fe1 N5 88.4(4) 7_656 . ?
N1 Fe1 N5 91.8(3) . . ?
N1 Fe1 N5 88.2(3) 7_656 . ?
N5 Fe1 N5 180.0 7_656 . ?
N4 Fe2 N4 180.0 7_657 3_455 ?
N4 Fe2 N2 91.8(4) 7_657 5_667 ?
N4 Fe2 N2 88.2(4) 3_455 5_667 ?
N4 Fe2 N2 88.2(4) 7_657 . ?
N4 Fe2 N2 91.8(4) 3_455 . ?
N2 Fe2 N2 180.0(7) 5_667 . ?
N4 Fe2 N7A 94.1(6) 7_657 5_667 ?
N4 Fe2 N7A 85.9(6) 3_455 5_667 ?
N2 Fe2 N7A 92.2(5) 5_667 5_667 ?
N2 Fe2 N7A 87.8(5) . 5_667 ?
N4 Fe2 N7A 85.9(6) 7_657 . ?
N4 Fe2 N7A 94.1(6) 3_455 . ?
N2 Fe2 N7A 87.8(5) 5_667 . ?
N2 Fe2 N7A 92.2(5) . . ?
N7A Fe2 N7A 180.0 5_667 . ?
N4 Fe2 N7B 94.5(6) 7_657 . ?
N4 Fe2 N7B 85.5(6) 3_455 . ?
N2 Fe2 N7B 91.4(5) 5_667 . ?
N2 Fe2 N7B 88.6(5) . . ?
N4 Fe2 N7B 85.5(6) 7_657 5_667 ?
N4 Fe2 N7B 94.5(6) 3_455 5_667 ?
N2 Fe2 N7B 88.6(5) 5_667 5_667 ?
N2 Fe2 N7B 91.4(5) . 5_667 ?
N7A Fe2 N7B 9.4(7) 5_667 5_667 ?
N7A Fe2 N7B 170.6(7) . 5_667 ?
N7B Fe2 N7B 180.0(7) . 5_667 ?
C1 N1 Fe1 172.0(9) . . ?
C2 N2 Fe2 177.6(9) . . ?
C3 N3 Fe1 173.9(8) . . ?
C4 N4 Fe2 173.3(11) . 3_545 ?
C5 N5 C6 116.0(10) . . ?
C5 N5 Fe1 121.1(7) . . ?
C6 N5 Fe1 122.9(8) . . ?
C8 N6 C5 115.5(10) . . ?
N5 C5 N6 126.9(11) . . ?
N5 C5 H5 116.5 . . ?
N6 C5 H5 116.5 . . ?
N5 C6 C7 122.8(11) . . ?
N5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 115.2(10) . . ?
C6 C7 H7 122.4 . . ?
C8 C7 H7 122.4 . . ?
N6 C8 O1 120.2(10) . . ?
N6 C8 C7 123.5(9) . . ?
O1 C8 C7 116.3(10) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11A N7A C10A 120.0 . . ?
C11A N7A Fe2 121.6(8) . . ?
C10A N7A Fe2 118.1(8) . . ?
C12A C11A N7A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
N7A C11A H11A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
O2A C13A N8A 119.4(13) . . ?
O2A C13A C12A 120.3(13) . . ?
N8A C13A C12A 120.0 . . ?
C13A N8A C10A 120.0 . . ?
N8A C10A N7A 120.0 . . ?
N8A C10A H10A 120.0 . . ?
N7A C10A H10A 120.0 . . ?
C13A O2A C14A 118.4(19) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N51A C51A N51A 127(2) . 6_657 ?
N51A C51A H51A 116.7 . . ?
N51A C51A H51A 116.7 6_657 . ?
O51A C52A N51A 117.4(15) . . ?
O51A C52A C53A 120.0(14) . . ?
N51A C52A C53A 122.6(17) . . ?
C52A C53A C52A 119(2) . 6_657 ?
C52A C53A H53A 120.7 . . ?
C52A C53A H53A 120.7 6_657 . ?
C52A N51A C51A 114.9(17) . . ?
C52A O51A C54A 117(2) . . ?
O51A C54A H54A 109.5 . . ?
O51A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O51A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C11B N7B C10B 120.0 . . ?
C11B N7B Fe2 123.2(7) . . ?
C10B N7B Fe2 116.6(7) . . ?
N7B C11B C12B 120.0 . . ?
N7B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
O2B C13B C12B 122.3(13) . . ?
O2B C13B N8B 117.7(13) . . ?
C12B C13B N8B 120.0 . . ?
C10B N8B C13B 120.0 . . ?
N8B C10B N7B 120.0 . . ?
N8B C10B H10B 120.0 . . ?
N7B C10B H10B 120.0 . . ?
C13B O2B C14B 119(2) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C8 O1 C9 116.6(9) . . ?

_refine_diff_density_max         2.080
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.390


_exptl_crystal_preparation       'Magnetic properties'
