# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_3303
_database_code_depnum_ccdc_archive 'CCDC 2467166'
loop_
_audit_author_name
_audit_author_address
'Aiqi Jian'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2025-07-08 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_audit_creation_date             2025-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(BPMTC)2{Ag(CN)2}2{Ag(CN)2}]'
_chemical_formula_moiety         'C56 H44 Ag4 Fe N10 S4'
_chemical_formula_sum            'C56 H44 Ag4 Fe N10 S4'
_chemical_formula_weight         1472.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSAgFe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.6944(7)
_cell_length_b                   10.2893(3)
_cell_length_c                   20.4517(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5617.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12297
_cell_measurement_temperature    80.00(14)
_cell_measurement_theta_max      74.8500
_cell_measurement_theta_min      3.3090
_shelx_estimated_absorpt_T_max   0.597
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    14.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20730
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.580
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      80.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  85.00   0.50    0.05    --   48.35-125.00 -30.00  134
  2  ω    -85.00 -31.00   0.50    0.12    --  -97.00  72.00 131.00  108
  3  ω    -66.00 -26.00   0.50    0.12    --  -97.00  57.00  90.00   80
  4  ω    -65.00 -39.00   0.50    0.12    --  -97.00  57.00  60.00   52
  5  ω    -69.00 -42.00   0.50    0.12    --  -97.00  57.00   0.00   54
  6  ω    -65.00 -24.00   0.50    0.12    --  -97.00  57.00 -30.00   82
  7  ω    -26.00  11.00   0.50    0.05    --   48.35 -19.00   0.00   74
  8  ω     92.00 156.00   0.50    0.12    --  108.96 108.00  14.00  128
  9  ω    102.00 164.00   0.50    0.12    --  108.96  52.00 -68.00  124
 10  ω    -21.00  28.00   0.50    0.05    --   48.35 -52.00 146.00   98
 11  ω    -25.00  11.00   0.50    0.05    --   48.35 -19.00 -90.00   72
 12  ω     37.00  62.00   0.50    0.12    --  108.96 -57.00-120.00   50
 13  ω     37.00  62.00   0.50    0.12    --  108.96 -57.00-180.00   50
 14  ω     37.00  62.00   0.50    0.12    --  108.96 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465167000
_diffrn_orient_matrix_UB_12      -0.0747318000
_diffrn_orient_matrix_UB_13      -0.0242985000
_diffrn_orient_matrix_UB_21      0.0312638000
_diffrn_orient_matrix_UB_22      -0.0601227000
_diffrn_orient_matrix_UB_23      -0.0555849000
_diffrn_orient_matrix_UB_31      0.0137210000
_diffrn_orient_matrix_UB_32      -0.1151268000
_diffrn_orient_matrix_UB_33      0.0445890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5237
_reflns_number_total             5625
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.776
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1221P)²+105.7407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1, N1'}
{N1, C1'}
3. Uiso/Uaniso restraints and constraints
: with sigma of 1 and sigma for terminal atoms of 2
Uiso(N1) = Uiso(C1')
Uiso(C1) = Uiso(N1')
4. Others
 Fixed Sof: N1'(0.5) C1'(0.5) N1(0.5) C1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.72664(3) 0.38368(8) 0.64945(4) 0.0323(3) Uani 1 1 d . . . . .
Ag2 Ag 0.000000 0.000000 0.500000 0.0185(3) Uani 1 2 d S . P . .
Ag3 Ag 0.000000 0.49243(9) 0.250000 0.0198(3) Uani 1 2 d S T P . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0128(4) Uani 1 2 d S . P . .
S1 S 0.43788(9) 0.3794(2) 0.67265(11) 0.0249(5) Uani 1 1 d . . . . .
S2 S 0.27829(9) 0.5431(3) 0.50204(11) 0.0276(5) Uani 1 1 d . . . . .
N1' N 0.7419(4) 0.1909(12) 0.6566(6) 0.041(2) Uiso 0.5 1 d . . P A 2
N2 N 0.6373(3) 0.4286(9) 0.6431(4) 0.0278(18) Uani 1 1 d . . . . .
N3 N 0.0743(3) 0.5250(8) 0.5136(4) 0.0188(15) Uani 1 1 d . . . . .
N4 N 0.0064(3) 0.3119(8) 0.5028(3) 0.0182(16) Uani 1 1 d . . . . .
N5 N 0.0083(3) 0.4966(7) 0.4057(4) 0.0193(17) Uani 1 1 d . . . . .
C1' C 0.7555(4) 0.0819(11) 0.6580(5) 0.039(2) Uiso 0.5 1 d . . P A 2
C2 C 0.6193(4) 0.5475(10) 0.6401(5) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.642354 0.616566 0.633776 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5686(4) 0.5794(10) 0.6457(5) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.557740 0.667126 0.642752 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5342(3) 0.4791(10) 0.6557(4) 0.0210(19) Uani 1 1 d . . . . .
C5 C 0.5534(4) 0.3501(11) 0.6579(5) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.531366 0.278447 0.663465 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6047(4) 0.3302(11) 0.6518(4) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.617298 0.243880 0.653884 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4805(4) 0.5058(9) 0.6656(5) 0.0214(19) Uani 1 1 d . . . . .
C8 C 0.4553(4) 0.6221(9) 0.6710(4) 0.0210(18) Uani 1 1 d . . . . .
H8 H 0.471870 0.703667 0.669172 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4029(3) 0.6113(10) 0.6794(4) 0.0232(19) Uani 1 1 d . . . . .
C10 C 0.3885(3) 0.4859(10) 0.6821(5) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.3367(4) 0.4345(11) 0.6921(5) 0.028(2) Uani 1 1 d . . . . .
H11A H 0.319262 0.430749 0.650015 0.042 Uiso 1 1 calc R U . . .
H11B H 0.318401 0.491881 0.721958 0.042 Uiso 1 1 calc R U . . .
H11C H 0.338542 0.347026 0.710969 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3707(3) 0.7257(10) 0.6857(5) 0.0234(19) Uani 1 1 d . . . . .
C13 C 0.3825(4) 0.8297(10) 0.7371(5) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.417851 0.858099 0.734073 0.036 Uiso 1 1 calc R U . . .
H13B H 0.375996 0.796822 0.781808 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3461(4) 0.9428(11) 0.7195(5) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.334207 0.987949 0.759356 0.037 Uiso 1 1 calc R U . . .
H14B H 0.362444 1.006657 0.690258 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3028(4) 0.8723(11) 0.6846(5) 0.030(2) Uani 1 1 d . . . . .
H15A H 0.276209 0.847866 0.715934 0.036 Uiso 1 1 calc R U . . .
H15B H 0.288163 0.927740 0.649968 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3273(3) 0.7525(10) 0.6554(4) 0.0238(19) Uani 1 1 d . . . . .
C17 C 0.3016(3) 0.6799(10) 0.6032(5) 0.0245(19) Uani 1 1 d . . . . .
C18 C 0.3231(4) 0.6164(11) 0.5514(5) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.3770(4) 0.6112(13) 0.5313(5) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.379192 0.598685 0.483832 0.053 Uiso 1 1 calc R U . . .
H19B H 0.393619 0.538594 0.553505 0.053 Uiso 1 1 calc R U . . .
H19C H 0.393598 0.692782 0.543231 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2486(3) 0.6718(10) 0.6014(5) 0.0254(19) Uani 1 1 d . . . . .
H20 H 0.227749 0.712457 0.632990 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2300(4) 0.6003(10) 0.5503(5) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.1767(3) 0.5733(10) 0.5358(4) 0.0234(19) Uani 1 1 d . . . . .
C23 C 0.1401(4) 0.6461(10) 0.5658(5) 0.027(2) Uani 1 1 d . . . . .
H23 H 0.149345 0.714369 0.594682 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0901(3) 0.6207(9) 0.5543(5) 0.0230(18) Uani 1 1 d . . . . .
H24 H 0.065749 0.672564 0.575889 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1099(3) 0.4573(10) 0.4833(4) 0.0212(18) Uani 1 1 d . . . . .
H25 H 0.100005 0.391482 0.453482 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1611(4) 0.4777(11) 0.4931(5) 0.027(2) Uani 1 1 d . . . . .
H26 H 0.184964 0.426228 0.470399 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0052(3) 0.1993(9) 0.5029(4) 0.0179(18) Uani 1 1 d . . . . .
C28 C 0.0088(4) 0.4957(9) 0.3489(5) 0.0198(19) Uani 1 1 d . . . . .
N1 N 0.7555(4) 0.0819(11) 0.6580(5) 0.039(2) Uiso 0.5 1 d . . P A 1
C1 C 0.7419(4) 0.1909(12) 0.6566(6) 0.041(2) Uiso 0.5 1 d . . P A 1


_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 N1' 2.031(12) . ?
Ag1 N2 2.433(9) . ?
Ag1 C1' 2.101(12) 8_765 ?
Ag1 C1 2.031(12) . ?
Ag2 C27 2.056(10) . ?
Ag2 C27 2.056(10) 5_556 ?
Ag3 C28 2.036(10) 3 ?
Ag3 C28 2.036(10) . ?
Fe1 N3 2.018(8) . ?
Fe1 N3 2.018(8) 5_566 ?
Fe1 N4 1.943(9) 5_566 ?
Fe1 N4 1.943(9) . ?
Fe1 N5 1.942(8) . ?
Fe1 N5 1.942(8) 5_566 ?
S1 C7 1.733(10) . ?
S1 C10 1.726(10) . ?
S2 C18 1.739(10) . ?
S2 C21 1.727(10) . ?
N1' C1' 1.179(17) . ?
N2 C2 1.316(14) . ?
N2 C6 1.346(14) . ?
N3 C24 1.359(12) . ?
N3 C25 1.332(12) . ?
N4 C27 1.159(14) . ?
N5 C28 1.162(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(14) . ?
C4 C5 1.423(15) . ?
C4 C7 1.474(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(13) . ?
C9 C10 1.349(14) . ?
C9 C12 1.464(14) . ?
C10 C11 1.493(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.533(14) . ?
C12 C16 1.341(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.557(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.540(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(14) . ?
C16 C17 1.474(13) . ?
C17 C18 1.370(14) . ?
C17 C20 1.418(13) . ?
C18 C19 1.498(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.371(15) . ?
C21 C22 1.480(13) . ?
C22 C23 1.375(14) . ?
C22 C26 1.380(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.395(14) . ?
C26 H26 0.9500 . ?
N1 C1 1.179(17) . ?

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
N1' Ag1 N2 112.7(4) . . ?
C1' Ag1 N2 92.4(4) 8_765 . ?
C1 Ag1 N2 112.7(4) . . ?
C1 Ag1 C1' 153.7(5) . 8_765 ?
C27 Ag2 C27 180.0 5_556 . ?
C28 Ag3 C28 178.1(5) 3 . ?
N3 Fe1 N3 180.0 5_566 . ?
N4 Fe1 N3 92.1(3) . . ?
N4 Fe1 N3 87.9(3) . 5_566 ?
N4 Fe1 N3 87.9(3) 5_566 . ?
N4 Fe1 N3 92.1(3) 5_566 5_566 ?
N4 Fe1 N4 180.0 5_566 . ?
N5 Fe1 N3 88.5(3) . 5_566 ?
N5 Fe1 N3 91.5(3) . . ?
N5 Fe1 N3 91.5(3) 5_566 5_566 ?
N5 Fe1 N3 88.5(3) 5_566 . ?
N5 Fe1 N4 90.1(3) 5_566 5_566 ?
N5 Fe1 N4 90.1(3) . . ?
N5 Fe1 N4 89.9(3) . 5_566 ?
N5 Fe1 N4 89.9(3) 5_566 . ?
N5 Fe1 N5 180.0(4) 5_566 . ?
C10 S1 C7 92.0(5) . . ?
C21 S2 C18 92.0(5) . . ?
C1' N1' Ag1 173.2(11) . . ?
C2 N2 Ag1 122.5(7) . . ?
C2 N2 C6 118.0(9) . . ?
C6 N2 Ag1 118.9(7) . . ?
C24 N3 Fe1 118.9(6) . . ?
C25 N3 Fe1 124.9(6) . . ?
C25 N3 C24 116.1(8) . . ?
C27 N4 Fe1 173.3(7) . . ?
C28 N5 Fe1 174.1(7) . . ?
N2 C2 H2 117.7 . . ?
N2 C2 C3 124.7(10) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(10) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 117.2(9) . . ?
C3 C4 C7 121.4(9) . . ?
C5 C4 C7 121.3(9) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(10) . . ?
C6 C5 H5 120.4 . . ?
N2 C6 C5 122.5(10) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C4 C7 S1 120.6(7) . . ?
C8 C7 S1 108.9(7) . . ?
C8 C7 C4 130.4(9) . . ?
C7 C8 H8 122.4 . . ?
C7 C8 C9 115.2(9) . . ?
C9 C8 H8 122.4 . . ?
C8 C9 C12 122.0(9) . . ?
C10 C9 C8 111.3(8) . . ?
C10 C9 C12 126.7(9) . . ?
C9 C10 S1 112.5(7) . . ?
C9 C10 C11 127.6(9) . . ?
C11 C10 S1 119.9(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 120.1(8) . . ?
C16 C12 C9 129.2(9) . . ?
C16 C12 C13 110.5(9) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C12 C13 C14 103.6(8) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C15 C14 C13 102.9(8) . . ?
C15 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C16 C15 C14 104.0(8) . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
C12 C16 C15 110.9(8) . . ?
C12 C16 C17 129.2(10) . . ?
C17 C16 C15 119.8(8) . . ?
C18 C17 C16 127.3(9) . . ?
C18 C17 C20 111.8(9) . . ?
C20 C17 C16 120.9(9) . . ?
C17 C18 S2 111.5(7) . . ?
C17 C18 C19 129.3(9) . . ?
C19 C18 S2 119.1(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20 122.8 . . ?
C21 C20 C17 114.4(9) . . ?
C21 C20 H20 122.8 . . ?
C20 C21 S2 110.4(7) . . ?
C20 C21 C22 127.0(9) . . ?
C22 C21 S2 122.6(8) . . ?
C23 C22 C21 119.4(9) . . ?
C23 C22 C26 117.1(9) . . ?
C26 C22 C21 123.5(9) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(9) . . ?
C24 C23 H23 119.8 . . ?
N3 C24 C23 122.9(9) . . ?
N3 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
N3 C25 H25 118.1 . . ?
N3 C25 C26 123.7(9) . . ?
C26 C25 H25 118.1 . . ?
C22 C26 C25 119.5(9) . . ?
C22 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N4 C27 Ag2 177.1(8) . . ?
N5 C28 Ag3 172.7(8) . . ?
C1 N1 Ag1 172.3(10) . 8_755 ?
N1 C1 Ag1 173.2(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N2 C2 C3 -170.5(8) . . . . ?
Ag1 N2 C6 C5 171.0(7) . . . . ?
Fe1 N3 C24 C23 -179.0(8) . . . . ?
Fe1 N3 C25 C26 179.2(8) . . . . ?
S1 C7 C8 C9 -1.0(10) . . . . ?
S2 C21 C22 C23 -164.2(8) . . . . ?
S2 C21 C22 C26 15.7(14) . . . . ?
N2 C2 C3 C4 0.6(15) . . . . ?
N3 C25 C26 C22 -0.4(16) . . . . ?
C2 N2 C6 C5 -0.2(14) . . . . ?
C2 C3 C4 C5 -1.5(14) . . . . ?
C2 C3 C4 C7 176.5(9) . . . . ?
C3 C4 C5 C6 1.6(14) . . . . ?
C3 C4 C7 S1 175.8(8) . . . . ?
C3 C4 C7 C8 -4.2(15) . . . . ?
C4 C5 C6 N2 -0.8(15) . . . . ?
C4 C7 C8 C9 179.0(9) . . . . ?
C5 C4 C7 S1 -6.2(12) . . . . ?
C5 C4 C7 C8 173.7(10) . . . . ?
C6 N2 C2 C3 0.3(14) . . . . ?
C7 S1 C10 C9 0.7(8) . . . . ?
C7 S1 C10 C11 -179.2(8) . . . . ?
C7 C4 C5 C6 -176.5(9) . . . . ?
C7 C8 C9 C10 1.6(11) . . . . ?
C7 C8 C9 C12 -179.8(8) . . . . ?
C8 C9 C10 S1 -1.4(10) . . . . ?
C8 C9 C10 C11 178.5(9) . . . . ?
C8 C9 C12 C13 -53.2(13) . . . . ?
C8 C9 C12 C16 132.8(11) . . . . ?
C9 C12 C13 C14 170.3(9) . . . . ?
C9 C12 C16 C15 171.2(9) . . . . ?
C9 C12 C16 C17 -5.5(17) . . . . ?
C10 S1 C7 C4 -179.9(8) . . . . ?
C10 S1 C7 C8 0.2(7) . . . . ?
C10 C9 C12 C13 125.1(11) . . . . ?
C10 C9 C12 C16 -48.8(16) . . . . ?
C12 C9 C10 S1 -179.9(8) . . . . ?
C12 C9 C10 C11 0.0(16) . . . . ?
C12 C13 C14 C15 25.7(10) . . . . ?
C12 C16 C17 C18 -37.8(17) . . . . ?
C12 C16 C17 C20 143.8(11) . . . . ?
C13 C12 C16 C15 -3.2(12) . . . . ?
C13 C12 C16 C17 -179.9(9) . . . . ?
C13 C14 C15 C16 -27.5(10) . . . . ?
C14 C15 C16 C12 20.1(11) . . . . ?
C14 C15 C16 C17 -162.9(9) . . . . ?
C15 C16 C17 C18 145.7(11) . . . . ?
C15 C16 C17 C20 -32.7(14) . . . . ?
C16 C12 C13 C14 -14.7(11) . . . . ?
C16 C17 C18 S2 179.7(8) . . . . ?
C16 C17 C18 C19 -4.7(18) . . . . ?
C16 C17 C20 C21 -179.6(9) . . . . ?
C17 C20 C21 S2 -1.0(11) . . . . ?
C17 C20 C21 C22 179.3(9) . . . . ?
C18 S2 C21 C20 0.0(8) . . . . ?
C18 S2 C21 C22 179.7(9) . . . . ?
C18 C17 C20 C21 1.8(13) . . . . ?
C20 C17 C18 S2 -1.7(11) . . . . ?
C20 C17 C18 C19 173.8(10) . . . . ?
C20 C21 C22 C23 15.5(16) . . . . ?
C20 C21 C22 C26 -164.7(10) . . . . ?
C21 S2 C18 C17 1.0(8) . . . . ?
C21 S2 C18 C19 -175.0(9) . . . . ?
C21 C22 C23 C24 -178.4(9) . . . . ?
C21 C22 C26 C25 178.7(9) . . . . ?
C22 C23 C24 N3 -0.2(16) . . . . ?
C23 C22 C26 C25 -1.4(15) . . . . ?
C24 N3 C25 C26 1.9(14) . . . . ?
C25 N3 C24 C23 -1.6(14) . . . . ?
C26 C22 C23 C24 1.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.542
_oxdiff_exptl_absorpt_empirical_full_min 0.334
####################################################################### 
# 
# 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_exp_3304
_database_code_depnum_ccdc_archive 'CCDC 2467170'
loop_
_audit_author_name
_audit_author_address
'Aiqi Jian'
;Sun Yat sen University
China
;
_audit_update_record             
;
2025-06-25 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_audit_creation_date             2025-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(BPMTC)2{Ag(CN)2}2{Ag(CN)}2]'
_chemical_formula_moiety         'C56 H44 Ag4 Fe N10 S4'
_chemical_formula_sum            'C56 H44 Ag4 Fe N10 S4'
_chemical_formula_weight         1472.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         HNSFeCAg
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.9475(6)
_cell_length_b                   10.4211(2)
_cell_length_c                   21.1665(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5944.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    400.01(10)
_cell_measurement_theta_max      76.6850
_cell_measurement_theta_min      3.2850
_shelx_estimated_absorpt_T_max   0.612
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    13.962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.569
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 159.00   0.50    0.63    --  108.96 107.00  15.00  142
  2  ω     96.00 166.00   0.50    0.63    --  108.96  49.00 -69.00  140
  3  ω    -25.00  21.00   0.50    0.16    --   48.35 -19.00 -90.00   92
  4  ω    -19.00  24.00   0.50    0.16    --   48.35 -19.00   0.00   86
  5  ω    -22.00  40.00   0.50    0.16    --   48.35 -49.00 143.00  124
  6  ω     56.00  81.00   0.50    0.63    --  108.96 -76.00   3.00   50
  7  ω     38.00  63.00   0.50    0.63    --  108.96 -57.00   0.00   50
  8  ω     38.00  63.00   0.50    0.63    --  108.96 -57.00-180.00   50
  9  ω     37.00  62.00   0.50    0.63    --  108.96 -57.00 -90.00   50
 10  ω     43.00 108.00   0.50    0.63    --  108.96-125.00   0.00  130
 11  ω    -94.00 -68.00   0.50    0.16    --  -48.35 125.00-180.00   52
 12  ω    -61.00 -31.00   0.50    0.63    --  -97.00  57.00 -30.00   60
 13  ω   -102.00 -31.00   0.50    0.63    --  -97.00  76.00 129.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463598000
_diffrn_orient_matrix_UB_12      0.0705957000
_diffrn_orient_matrix_UB_13      0.0244174000
_diffrn_orient_matrix_UB_21      0.0304054000
_diffrn_orient_matrix_UB_22      0.0542955000
_diffrn_orient_matrix_UB_23      0.0555948000
_diffrn_orient_matrix_UB_31      0.0138929000
_diffrn_orient_matrix_UB_32      0.1180039000
_diffrn_orient_matrix_UB_33      -0.0401544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4823
_reflns_number_total             6046
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1313P)²+14.5890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2359
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{C1, N1'}
{N1, C1'}
2. Uiso/Uaniso restraints and constraints
: with sigma of 1 and sigma for terminal atoms of 2
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uiso(N1) = Uiso(C1')
Uiso(C1) = Uiso(N1')
3. Others
 Fixed Sof: N1(0.5) C1(0.5) N1'(0.5) C1'(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.73053(3) 0.40604(6) 0.64540(4) 0.0952(3) Uani 1 1 d . . . . .
Ag2 Ag 0.000000 0.000000 0.500000 0.0750(3) Uani 1 2 d S . P . .
Ag3 Ag 0.000000 0.48883(9) 0.250000 0.0825(3) Uani 1 2 d S T P . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0467(3) Uani 1 2 d S . P . .
S1 S 0.44136(8) 0.3783(2) 0.67417(11) 0.0843(6) Uani 1 1 d . . . . .
S2 S 0.28040(7) 0.5439(4) 0.50798(10) 0.0993(8) Uani 1 1 d . . . . .
N1 N 0.7542(4) 0.0997(9) 0.6513(4) 0.090(2) Uiso 0.5 1 d . . P A 1
N2 N 0.6377(3) 0.4391(8) 0.6379(3) 0.0831(18) Uani 1 1 d . . . . .
N3 N 0.08008(19) 0.5302(6) 0.5151(3) 0.0631(13) Uani 1 1 d . . . . .
N4 N 0.0088(2) 0.2985(7) 0.5029(3) 0.0722(16) Uani 1 1 d . . . . .
N5 N 0.0104(3) 0.4959(6) 0.3987(3) 0.0768(18) Uani 1 1 d . . . . .
C1 C 0.7430(4) 0.2088(11) 0.6518(4) 0.097(2) Uiso 0.5 1 d . . P A 1
C2 C 0.6190(3) 0.5530(10) 0.6363(5) 0.090(2) Uani 1 1 d . . . . .
H2 H 0.640559 0.621672 0.630435 0.108 Uiso 1 1 calc R U . . .
C3 C 0.5683(3) 0.5802(9) 0.6429(4) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.556700 0.664012 0.639535 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5360(3) 0.4811(8) 0.6545(3) 0.0670(17) Uani 1 1 d . . . . .
C5 C 0.5569(3) 0.3577(10) 0.6548(4) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.536279 0.286930 0.660089 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6056(3) 0.3395(10) 0.6475(4) 0.091(2) Uani 1 1 d . . . . .
H6 H 0.618108 0.256327 0.648993 0.109 Uiso 1 1 calc R U . . .
C7 C 0.4825(3) 0.5024(7) 0.6649(4) 0.0662(17) Uani 1 1 d . . . . .
C8 C 0.4578(2) 0.6176(9) 0.6705(3) 0.0733(19) Uani 1 1 d . . . . .
H8 H 0.473893 0.696440 0.668671 0.088 Uiso 1 1 calc R U . . .
C9 C 0.4059(2) 0.6061(8) 0.6792(3) 0.0703(18) Uani 1 1 d . . . . .
C10 C 0.3919(3) 0.4811(8) 0.6835(4) 0.0735(19) Uani 1 1 d . . . . .
C11 C 0.3407(3) 0.4286(10) 0.6955(5) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.323590 0.418659 0.656021 0.141 Uiso 1 1 calc R U . . .
H11B H 0.322644 0.486925 0.722008 0.141 Uiso 1 1 calc R U . . .
H11C H 0.343270 0.346784 0.716066 0.141 Uiso 1 1 calc R U . . .
C12 C 0.3734(2) 0.7183(8) 0.6856(4) 0.0737(18) Uani 1 1 d . . . . .
C13 C 0.3859(3) 0.8220(10) 0.7319(5) 0.101(3) Uani 1 1 d . . . . .
H13A H 0.386268 0.787868 0.774572 0.122 Uiso 1 1 calc R U . . .
H13B H 0.418368 0.857658 0.722743 0.122 Uiso 1 1 calc R U . . .
C14 C 0.3472(4) 0.9223(13) 0.7258(8) 0.131(4) Uani 1 1 d . . . . .
H14A H 0.360691 0.998569 0.705939 0.157 Uiso 1 1 calc R U . . .
H14B H 0.334165 0.945494 0.766973 0.157 Uiso 1 1 calc R U . . .
C15 C 0.3063(3) 0.8633(10) 0.6846(5) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.277392 0.841934 0.709722 0.118 Uiso 1 1 calc R U . . .
H15B H 0.296537 0.921848 0.651226 0.118 Uiso 1 1 calc R U . . .
C16 C 0.3299(2) 0.7437(9) 0.6575(4) 0.077(2) Uani 1 1 d . . . . .
C17 C 0.3041(2) 0.6715(9) 0.6070(4) 0.078(2) Uani 1 1 d . . . . .
C18 C 0.3252(2) 0.6132(11) 0.5561(4) 0.089(3) Uani 1 1 d . . . . .
C19 C 0.3782(3) 0.6036(12) 0.5348(4) 0.102(3) Uani 1 1 d . U . . .
H19A H 0.379941 0.616213 0.489932 0.153 Uiso 1 1 calc R U . . .
H19B H 0.391011 0.520279 0.545213 0.153 Uiso 1 1 calc R U . . .
H19C H 0.397619 0.668217 0.555684 0.153 Uiso 1 1 calc R U . . .
C20 C 0.2521(2) 0.6664(9) 0.6047(4) 0.078(2) Uani 1 1 d . . . . .
H20 H 0.231901 0.705118 0.634820 0.094 Uiso 1 1 calc R U . . .
C21 C 0.2338(2) 0.6000(9) 0.5547(4) 0.080(2) Uani 1 1 d . . . . .
C22 C 0.1812(2) 0.5745(8) 0.5397(4) 0.0751(19) Uani 1 1 d . . . . .
C23 C 0.1433(3) 0.6422(10) 0.5697(5) 0.100(3) Uani 1 1 d . . . . .
H23 H 0.151077 0.703521 0.600023 0.120 Uiso 1 1 calc R U . . .
C24 C 0.0954(3) 0.6190(9) 0.5549(4) 0.091(3) Uani 1 1 d . . . . .
H24 H 0.071439 0.669490 0.574362 0.109 Uiso 1 1 calc R U . . .
C25 C 0.1156(3) 0.4686(10) 0.4860(4) 0.083(2) Uani 1 1 d . . . . .
H25 H 0.106507 0.408896 0.455479 0.100 Uiso 1 1 calc R U . . .
C26 C 0.1654(3) 0.4856(10) 0.4973(5) 0.095(3) Uani 1 1 d . . . . .
H26 H 0.188523 0.435647 0.475833 0.114 Uiso 1 1 calc R U . . .
C27 C 0.0058(2) 0.1941(7) 0.5019(3) 0.0660(17) Uani 1 1 d . . . . .
C28 C 0.0086(3) 0.4934(9) 0.3456(4) 0.078(2) Uani 1 1 d . . . . .
N1' N 0.7430(4) 0.2088(11) 0.6518(4) 0.097(2) Uiso 0.5 1 d . . P A 2
C1' C 0.7542(4) 0.0997(9) 0.6513(4) 0.090(2) Uiso 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.063(10) 8_765 ?
Ag1 N2 2.529(7) . ?
Ag1 C1 2.087(11) . ?
Ag1 N1' 2.087(11) . ?
Ag2 C27 2.029(8) 5_556 ?
Ag2 C27 2.029(8) . ?
Ag3 C28 2.037(8) 3 ?
Ag3 C28 2.037(8) . ?
Fe1 N3 2.204(5) 5_566 ?
Fe1 N3 2.204(5) . ?
Fe1 N4 2.114(8) . ?
Fe1 N4 2.114(8) 5_566 ?
Fe1 N5 2.163(7) . ?
Fe1 N5 2.163(7) 5_566 ?
S1 C7 1.715(7) . ?
S1 C10 1.721(8) . ?
S2 C18 1.737(8) . ?
S2 C21 1.701(8) . ?
N1 C1 1.177(14) . ?
N2 C2 1.290(13) . ?
N2 C6 1.367(12) . ?
N3 C24 1.318(9) . ?
N3 C25 1.306(10) . ?
N4 C27 1.091(11) . ?
N5 C28 1.125(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(12) . ?
C4 C5 1.403(13) . ?
C4 C7 1.475(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.336(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.415(10) . ?
C9 C10 1.359(11) . ?
C9 C12 1.467(11) . ?
C10 C11 1.506(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.498(13) . ?
C12 C16 1.341(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.483(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.511(13) . ?
C16 C17 1.481(11) . ?
C17 C18 1.363(12) . ?
C17 C20 1.402(9) . ?
C18 C19 1.501(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.358(12) . ?
C21 C22 1.477(9) . ?
C22 C23 1.394(11) . ?
C22 C26 1.357(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.376(12) . ?
C26 H26 0.9300 . ?
N1' C1' 1.177(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 93.9(3) 8_765 . ?
N1 Ag1 C1 158.0(4) 8_765 . ?
C1 Ag1 N2 107.3(3) . . ?
N1' Ag1 N2 107.3(3) . . ?
C27 Ag2 C27 180.0 5_556 . ?
C28 Ag3 C28 177.3(5) 3 . ?
N3 Fe1 N3 180.0 5_566 . ?
N4 Fe1 N3 91.6(2) 5_566 5_566 ?
N4 Fe1 N3 91.6(2) . . ?
N4 Fe1 N3 88.4(2) . 5_566 ?
N4 Fe1 N3 88.4(2) 5_566 . ?
N4 Fe1 N4 180.0 . 5_566 ?
N4 Fe1 N5 90.3(2) 5_566 . ?
N4 Fe1 N5 90.3(2) . 5_566 ?
N4 Fe1 N5 89.7(2) 5_566 5_566 ?
N4 Fe1 N5 89.7(2) . . ?
N5 Fe1 N3 91.1(2) . . ?
N5 Fe1 N3 91.1(2) 5_566 5_566 ?
N5 Fe1 N3 88.9(2) . 5_566 ?
N5 Fe1 N3 88.9(2) 5_566 . ?
N5 Fe1 N5 180.0 . 5_566 ?
C7 S1 C10 92.6(4) . . ?
C21 S2 C18 91.7(4) . . ?
C1 N1 Ag1 175.5(9) . 8_755 ?
C2 N2 Ag1 120.9(6) . . ?
C2 N2 C6 117.1(7) . . ?
C6 N2 Ag1 120.9(6) . . ?
C24 N3 Fe1 120.0(5) . . ?
C25 N3 Fe1 125.3(5) . . ?
C25 N3 C24 114.6(6) . . ?
C27 N4 Fe1 168.8(6) . . ?
C28 N5 Fe1 169.9(7) . . ?
N1 C1 Ag1 173.0(9) . . ?
N2 C2 H2 117.8 . . ?
N2 C2 C3 124.4(9) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(9) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 115.9(7) . . ?
C3 C4 C7 122.2(7) . . ?
C5 C4 C7 121.9(7) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H5 119.2 . . ?
N2 C6 H6 119.0 . . ?
C5 C6 N2 122.1(9) . . ?
C5 C6 H6 119.0 . . ?
C4 C7 S1 122.4(6) . . ?
C8 C7 S1 109.5(5) . . ?
C8 C7 C4 128.0(7) . . ?
C7 C8 H8 122.7 . . ?
C7 C8 C9 114.5(7) . . ?
C9 C8 H8 122.7 . . ?
C8 C9 C12 122.3(7) . . ?
C10 C9 C8 111.3(7) . . ?
C10 C9 C12 126.3(7) . . ?
C9 C10 S1 112.0(5) . . ?
C9 C10 C11 127.9(8) . . ?
C11 C10 S1 120.2(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 C13 120.1(6) . . ?
C16 C12 C9 129.7(8) . . ?
C16 C12 C13 110.1(8) . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 C12 107.0(8) . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C13 C14 C15 105.8(9) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 C14 104.2(7) . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C12 C16 C15 111.2(7) . . ?
C12 C16 C17 129.1(8) . . ?
C17 C16 C15 119.6(7) . . ?
C18 C17 C16 126.9(6) . . ?
C18 C17 C20 111.9(7) . . ?
C20 C17 C16 121.0(7) . . ?
C17 C18 S2 111.0(5) . . ?
C17 C18 C19 131.7(8) . . ?
C19 C18 S2 117.3(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20 122.9 . . ?
C21 C20 C17 114.1(7) . . ?
C21 C20 H20 122.9 . . ?
C20 C21 S2 111.1(5) . . ?
C20 C21 C22 127.4(7) . . ?
C22 C21 S2 121.5(6) . . ?
C23 C22 C21 121.0(8) . . ?
C26 C22 C21 124.4(8) . . ?
C26 C22 C23 114.7(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.9 . . ?
N3 C24 C23 125.0(8) . . ?
N3 C24 H24 117.5 . . ?
C23 C24 H24 117.5 . . ?
N3 C25 H25 117.6 . . ?
N3 C25 C26 124.7(8) . . ?
C26 C25 H25 117.6 . . ?
C22 C26 C25 120.5(8) . . ?
C22 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N4 C27 Ag2 179.9(9) . . ?
N5 C28 Ag3 176.1(7) . . ?
C1' N1' Ag1 173.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N2 C2 C3 -168.7(7) . . . . ?
Ag1 N2 C6 C5 168.1(7) . . . . ?
Fe1 N3 C24 C23 177.2(9) . . . . ?
Fe1 N3 C25 C26 -177.9(8) . . . . ?
S1 C7 C8 C9 -2.8(8) . . . . ?
S2 C21 C22 C23 -166.3(8) . . . . ?
S2 C21 C22 C26 14.4(14) . . . . ?
N2 C2 C3 C4 2.9(14) . . . . ?
N3 C25 C26 C22 -2.5(17) . . . . ?
C2 N2 C6 C5 0.2(13) . . . . ?
C2 C3 C4 C5 -3.9(12) . . . . ?
C2 C3 C4 C7 177.2(7) . . . . ?
C3 C4 C5 C6 3.5(12) . . . . ?
C3 C4 C7 S1 175.6(6) . . . . ?
C3 C4 C7 C8 -6.4(12) . . . . ?
C4 C5 C6 N2 -1.6(14) . . . . ?
C4 C7 C8 C9 179.0(7) . . . . ?
C5 C4 C7 S1 -3.2(10) . . . . ?
C5 C4 C7 C8 174.8(8) . . . . ?
C6 N2 C2 C3 -0.9(13) . . . . ?
C7 S1 C10 C9 0.5(6) . . . . ?
C7 S1 C10 C11 -178.9(7) . . . . ?
C7 C4 C5 C6 -177.7(8) . . . . ?
C7 C8 C9 C10 3.2(9) . . . . ?
C7 C8 C9 C12 -179.5(7) . . . . ?
C8 C9 C10 S1 -2.2(8) . . . . ?
C8 C9 C10 C11 177.3(8) . . . . ?
C8 C9 C12 C13 -50.5(11) . . . . ?
C8 C9 C12 C16 133.6(9) . . . . ?
C9 C12 C13 C14 178.4(9) . . . . ?
C9 C12 C16 C15 172.7(8) . . . . ?
C9 C12 C16 C17 -6.5(14) . . . . ?
C10 S1 C7 C4 179.6(6) . . . . ?
C10 S1 C7 C8 1.3(6) . . . . ?
C10 C9 C12 C13 126.3(9) . . . . ?
C10 C9 C12 C16 -49.6(13) . . . . ?
C12 C9 C10 S1 -179.3(6) . . . . ?
C12 C9 C10 C11 0.1(13) . . . . ?
C12 C13 C14 C15 11.0(14) . . . . ?
C12 C16 C17 C18 -39.0(14) . . . . ?
C12 C16 C17 C20 146.8(9) . . . . ?
C13 C12 C16 C15 -3.6(10) . . . . ?
C13 C12 C16 C17 177.2(8) . . . . ?
C13 C14 C15 C16 -12.6(14) . . . . ?
C14 C15 C16 C12 10.2(12) . . . . ?
C14 C15 C16 C17 -170.5(9) . . . . ?
C15 C16 C17 C18 141.8(10) . . . . ?
C15 C16 C17 C20 -32.4(12) . . . . ?
C16 C12 C13 C14 -4.9(12) . . . . ?
C16 C17 C18 S2 -178.2(7) . . . . ?
C16 C17 C18 C19 -0.5(17) . . . . ?
C16 C17 C20 C21 178.1(8) . . . . ?
C17 C20 C21 S2 -1.1(11) . . . . ?
C17 C20 C21 C22 178.5(9) . . . . ?
C18 S2 C21 C20 -0.8(8) . . . . ?
C18 S2 C21 C22 179.6(8) . . . . ?
C18 C17 C20 C21 3.1(12) . . . . ?
C20 C17 C18 S2 -3.6(10) . . . . ?
C20 C17 C18 C19 174.2(10) . . . . ?
C20 C21 C22 C23 14.2(15) . . . . ?
C20 C21 C22 C26 -165.1(10) . . . . ?
C21 S2 C18 C17 2.6(8) . . . . ?
C21 S2 C18 C19 -175.5(8) . . . . ?
C21 C22 C23 C24 179.2(10) . . . . ?
C21 C22 C26 C25 -179.7(9) . . . . ?
C22 C23 C24 N3 3.5(18) . . . . ?
C23 C22 C26 C25 0.9(15) . . . . ?
C24 N3 C25 C26 4.0(15) . . . . ?
C25 N3 C24 C23 -4.6(15) . . . . ?
C26 C22 C23 C24 -1.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.374
_oxdiff_exptl_absorpt_empirical_full_min 0.394
_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       'Magnetic properties'
