# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_80krun1
_database_code_depnum_ccdc_archive 'CCDC 2518028'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Huizhou University
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 Fe N6, C13 H12 S'
_chemical_formula_sum            'C37 H26 Ag2 Fe N6 S'
_chemical_formula_weight         858.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.6148(8)
_cell_length_b                   10.4036(6)
_cell_length_c                   20.7290(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.933(2)
_cell_angle_gamma                90
_cell_volume                     3365.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    80.00
_cell_measurement_theta_max      27.208
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0873 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.9395.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58319
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      80.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5357
_reflns_number_total             7714
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.096
_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)+(0.0205P)²+3.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.09959(2) 0.70338(3) 0.40147(2) 0.02195(8) Uani 1 1 d . . . . .
Ag2 Ag 0.09443(2) 0.27912(3) 0.65815(2) 0.02282(9) Uani 1 1 d . . . . .
Fe1 Fe 0.10212(3) 0.20270(4) 0.40948(2) 0.01150(11) Uani 1 1 d . . . . .
S1 S 0.45027(6) 0.92066(9) 0.23553(5) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.96778(18) 0.2028(3) 0.41278(13) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.10570(18) 0.3954(3) 0.40223(14) 0.0204(7) Uani 1 1 d . . . . .
N3 N 0.09762(18) 0.1944(3) 0.31225(16) 0.0211(7) Uani 1 1 d . . . . .
N4 N 0.10390(17) 0.0099(3) 0.41433(14) 0.0194(7) Uani 1 1 d . . . . .
N5 N 0.10471(18) 0.2240(3) 0.50627(16) 0.0200(7) Uani 1 1 d . . . . .
N6 N 0.23533(19) 0.1941(3) 0.41198(13) 0.0187(7) Uani 1 1 d . . . . .
C1 C 0.1044(2) -0.0996(4) 0.41164(17) 0.0209(8) Uani 1 1 d . . . . .
C2 C 0.1045(2) 0.5058(4) 0.39944(18) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.9214(2) 0.3089(3) 0.42390(18) 0.0213(8) Uani 1 1 d . . . . .
H3 H 0.9509 0.3885 0.4279 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1007(2) 0.2468(3) 0.56043(19) 0.0203(8) Uani 1 1 d . . . . .
C5 C 0.0947(2) 0.1994(4) 0.2571(2) 0.0248(9) Uani 1 1 d . . . . .
C6 C 0.7880(2) 0.1957(3) 0.42620(16) 0.0159(7) Uani 1 1 d . . . . .
C7 C 0.6927(2) 0.1888(3) 0.43058(16) 0.0164(8) Uani 1 1 d . . . . .
C8 C 0.6470(2) 0.2576(3) 0.47871(16) 0.0179(8) Uani 1 1 d . . . . .
C9 C 0.8339(2) 0.3097(3) 0.42989(18) 0.0215(8) Uani 1 1 d . . . . .
H9 H 0.8049 0.3886 0.4366 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3951(2) 1.0464(3) 0.19349(17) 0.0200(8) Uani 1 1 d . . . . .
C11 C 0.4161(2) 0.1868(3) 0.42271(17) 0.0197(8) Uani 1 1 d . . . . .
C12 C 0.9223(2) 0.0926(3) 0.40836(18) 0.0246(9) Uani 1 1 d . . . . .
H12 H 0.9524 0.0150 0.4006 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5562(2) 0.2565(3) 0.47729(17) 0.0172(8) Uani 1 1 d . . . . .
C14 C 0.8348(2) 0.0860(3) 0.41445(18) 0.0249(9) Uani 1 1 d . . . . .
H14 H 0.8065 0.0054 0.4105 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5114(2) 0.1850(3) 0.42756(17) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.3649(2) 0.1084(4) 0.45997(18) 0.0245(9) Uani 1 1 d . . . . .
H16 H 0.3907 0.0504 0.4902 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6900(2) 0.3282(4) 0.52903(17) 0.0234(9) Uani 1 1 d . . . . .
H17 H 0.7508 0.3277 0.5320 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2833(2) 0.2671(4) 0.37453(19) 0.0258(9) Uani 1 1 d . . . . .
H18 H 0.2555 0.3226 0.3441 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6466(2) 0.1171(3) 0.38586(18) 0.0226(8) Uani 1 1 d . . . . .
H19 H 0.6764 0.0673 0.3554 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3448(2) 1.0211(4) 0.13900(18) 0.0237(9) Uani 1 1 d . . . . .
H20 H 0.3374 0.9348 0.1248 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2772(2) 0.1148(4) 0.45299(18) 0.0250(9) Uani 1 1 d . . . . .
H21 H 0.2442 0.0595 0.4789 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5571(2) 0.1155(3) 0.38399(19) 0.0261(9) Uani 1 1 d . . . . .
H22 H 0.5273 0.0656 0.3521 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2956(2) 0.8235(4) 0.28018(17) 0.0243(9) Uani 1 1 d . . . . .
C24 C 0.3162(2) 1.2449(4) 0.1248(2) 0.0281(9) Uani 1 1 d . . . . .
H24 H 0.2899 1.3132 0.1011 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3717(3) 0.2656(4) 0.3782(2) 0.0293(9) Uani 1 1 d . . . . .
H25 H 0.4030 0.3187 0.3500 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3053(2) 1.1194(4) 0.10480(19) 0.0273(9) Uani 1 1 d . . . . .
H26 H 0.2706 1.1007 0.0675 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3792(2) 0.8889(4) 0.30185(17) 0.0259(9) Uani 1 1 d . . . . .
H27A H 0.4095 0.8337 0.3341 0.031 Uiso 1 1 calc R U . . .
H27B H 0.3656 0.9713 0.3232 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4065(2) 1.1731(4) 0.21373(19) 0.0279(9) Uani 1 1 d . . . . .
H28 H 0.4420 1.1920 0.2506 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3660(3) 1.2703(4) 0.1800(2) 0.0354(11) Uani 1 1 d . . . . .
H29 H 0.3722 1.3564 0.1947 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5120(2) 0.3285(4) 0.52323(18) 0.0290(9) Uani 1 1 d . . . . .
H30 H 0.4511 0.3284 0.5220 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2215(3) 0.8939(4) 0.26951(18) 0.0331(10) Uani 1 1 d . . . . .
H31 H 0.2228 0.9846 0.2748 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1428(3) 0.7019(5) 0.24461(19) 0.0420(12) Uani 1 1 d . . . . .
H32 H 0.0903 0.6604 0.2332 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6459(3) 0.3959(4) 0.57265(19) 0.0337(10) Uani 1 1 d . . . . .
H33 H 0.6761 0.4421 0.6058 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2924(3) 0.6914(4) 0.27214(19) 0.0339(10) Uani 1 1 d . . . . .
H34 H 0.3430 0.6419 0.2787 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1454(3) 0.8338(5) 0.2512(2) 0.0423(12) Uani 1 1 d . . . . .
H35 H 0.0950 0.8834 0.2431 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5556(3) 0.3985(4) 0.5695(2) 0.0398(11) Uani 1 1 d . . . . .
H36 H 0.5251 0.4487 0.5994 0.048 Uiso 1 1 calc R U . . .
C37 C 0.2161(3) 0.6305(4) 0.2546(2) 0.0393(11) Uani 1 1 d . . . . .
H37 H 0.2146 0.5398 0.2495 0.047 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
Ag1 Ag2 3.2384(4) 3_566 ?
Ag1 C1 2.062(4) 1_565 ?
Ag1 C2 2.058(4) . ?
Ag2 Ag1 3.2384(4) 3_566 ?
Ag2 C4 2.059(4) . ?
Ag2 C5 2.063(4) 4_566 ?
Fe1 N1 2.101(3) 1_455 ?
Fe1 N2 2.012(3) . ?
Fe1 N3 2.016(3) . ?
Fe1 N4 2.008(3) . ?
Fe1 N5 2.018(3) . ?
Fe1 N6 2.081(3) . ?
S1 C10 1.778(4) . ?
S1 C27 1.826(4) . ?
N1 Fe1 2.101(3) 1_655 ?
N1 C3 1.344(4) . ?
N1 C12 1.350(4) . ?
N2 C2 1.150(5) . ?
N3 C5 1.144(5) . ?
N4 C1 1.141(5) . ?
N5 C4 1.151(5) . ?
N6 C18 1.335(5) . ?
N6 C21 1.339(4) . ?
C1 Ag1 2.062(4) 1_545 ?
C3 H3 0.9500 . ?
C3 C9 1.375(5) . ?
C5 Ag2 2.063(4) 4_565 ?
C6 C7 1.495(5) . ?
C6 C9 1.387(5) . ?
C6 C14 1.381(5) . ?
C7 C8 1.437(5) . ?
C7 C19 1.375(5) . ?
C8 C13 1.418(5) . ?
C8 C17 1.425(5) . ?
C9 H9 0.9500 . ?
C10 C20 1.379(5) . ?
C10 C28 1.393(5) . ?
C11 C15 1.488(5) . ?
C11 C16 1.394(5) . ?
C11 C25 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C14 1.378(5) . ?
C13 C15 1.434(5) . ?
C13 C30 1.410(5) . ?
C14 H14 0.9500 . ?
C15 C22 1.375(5) . ?
C16 H16 0.9500 . ?
C16 C21 1.374(5) . ?
C17 H17 0.9500 . ?
C17 C33 1.353(5) . ?
C18 H18 0.9500 . ?
C18 C25 1.380(5) . ?
C19 H19 0.9500 . ?
C19 C22 1.397(5) . ?
C20 H20 0.9500 . ?
C20 C26 1.378(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.525(5) . ?
C23 C31 1.381(5) . ?
C23 C34 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C26 1.379(5) . ?
C24 C29 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C36 1.368(5) . ?
C31 H31 0.9500 . ?
C31 C35 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C35 1.380(7) . ?
C32 C37 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C36 1.410(6) . ?
C34 H34 0.9500 . ?
C34 C37 1.386(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Ag2 90.76(9) 1_565 3_566 ?
C2 Ag1 Ag2 94.80(10) . 3_566 ?
C2 Ag1 C1 173.79(14) . 1_565 ?
C4 Ag2 Ag1 73.05(10) . 3_566 ?
C4 Ag2 C5 175.72(14) . 4_566 ?
C5 Ag2 Ag1 110.13(10) 4_566 3_566 ?
N2 Fe1 N1 91.85(11) . 1_455 ?
N2 Fe1 N3 88.16(12) . . ?
N2 Fe1 N5 88.01(12) . . ?
N2 Fe1 N6 90.83(11) . . ?
N3 Fe1 N1 91.80(11) . 1_455 ?
N3 Fe1 N5 176.05(12) . . ?
N3 Fe1 N6 91.39(11) . . ?
N4 Fe1 N1 90.63(11) . 1_455 ?
N4 Fe1 N2 177.18(12) . . ?
N4 Fe1 N3 90.42(12) . . ?
N4 Fe1 N5 93.44(12) . . ?
N4 Fe1 N6 86.77(11) . . ?
N5 Fe1 N1 87.37(11) . 1_455 ?
N5 Fe1 N6 89.62(11) . . ?
N6 Fe1 N1 175.91(11) . 1_455 ?
C10 S1 C27 101.82(17) . . ?
C3 N1 Fe1 123.4(2) . 1_655 ?
C3 N1 C12 115.1(3) . . ?
C12 N1 Fe1 121.4(2) . 1_655 ?
C2 N2 Fe1 177.1(3) . . ?
C5 N3 Fe1 175.0(3) . . ?
C1 N4 Fe1 174.3(3) . . ?
C4 N5 Fe1 173.0(3) . . ?
C18 N6 Fe1 122.8(2) . . ?
C18 N6 C21 116.6(3) . . ?
C21 N6 Fe1 120.6(2) . . ?
N4 C1 Ag1 176.1(3) . 1_545 ?
N2 C2 Ag1 175.7(3) . . ?
N1 C3 H3 117.9 . . ?
N1 C3 C9 124.2(3) . . ?
C9 C3 H3 117.9 . . ?
N5 C4 Ag2 177.5(3) . . ?
N3 C5 Ag2 175.8(3) . 4_565 ?
C9 C6 C7 123.5(3) . . ?
C14 C6 C7 120.3(3) . . ?
C14 C6 C9 116.1(3) . . ?
C8 C7 C6 122.5(3) . . ?
C19 C7 C6 119.0(3) . . ?
C19 C7 C8 118.5(3) . . ?
C13 C8 C7 120.1(3) . . ?
C13 C8 C17 117.7(3) . . ?
C17 C8 C7 122.2(3) . . ?
C3 C9 C6 120.2(3) . . ?
C3 C9 H9 119.9 . . ?
C6 C9 H9 119.9 . . ?
C20 C10 S1 120.9(3) . . ?
C20 C10 C28 119.4(3) . . ?
C28 C10 S1 119.6(3) . . ?
C16 C11 C15 123.0(3) . . ?
C16 C11 C25 115.4(3) . . ?
C25 C11 C15 121.5(3) . . ?
N1 C12 H12 118.1 . . ?
N1 C12 C14 123.8(3) . . ?
C14 C12 H12 118.1 . . ?
C8 C13 C15 118.8(3) . . ?
C30 C13 C8 119.6(3) . . ?
C30 C13 C15 121.6(3) . . ?
C6 C14 H14 119.7 . . ?
C12 C14 C6 120.5(3) . . ?
C12 C14 H14 119.7 . . ?
C13 C15 C11 120.3(3) . . ?
C22 C15 C11 120.2(3) . . ?
C22 C15 C13 119.6(3) . . ?
C11 C16 H16 120.0 . . ?
C21 C16 C11 120.1(3) . . ?
C21 C16 H16 120.0 . . ?
C8 C17 H17 119.3 . . ?
C33 C17 C8 121.3(4) . . ?
C33 C17 H17 119.3 . . ?
N6 C18 H18 118.6 . . ?
N6 C18 C25 122.8(3) . . ?
C25 C18 H18 118.6 . . ?
C7 C19 H19 119.1 . . ?
C7 C19 C22 121.8(3) . . ?
C22 C19 H19 119.1 . . ?
C10 C20 H20 119.6 . . ?
C26 C20 C10 120.8(3) . . ?
C26 C20 H20 119.6 . . ?
N6 C21 C16 124.1(3) . . ?
N6 C21 H21 118.0 . . ?
C16 C21 H21 118.0 . . ?
C15 C22 C19 121.1(3) . . ?
C15 C22 H22 119.4 . . ?
C19 C22 H22 119.4 . . ?
C31 C23 C27 120.9(4) . . ?
C31 C23 C34 118.7(4) . . ?
C34 C23 C27 120.4(3) . . ?
C26 C24 H24 120.4 . . ?
C26 C24 C29 119.3(4) . . ?
C29 C24 H24 120.4 . . ?
C11 C25 H25 119.5 . . ?
C18 C25 C11 121.0(3) . . ?
C18 C25 H25 119.5 . . ?
C20 C26 C24 120.0(3) . . ?
C20 C26 H26 120.0 . . ?
C24 C26 H26 120.0 . . ?
S1 C27 H27A 108.9 . . ?
S1 C27 H27B 108.9 . . ?
C23 C27 S1 113.2(2) . . ?
C23 C27 H27A 108.9 . . ?
C23 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C10 C28 H28 120.3 . . ?
C29 C28 C10 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C13 C30 H30 119.5 . . ?
C36 C30 C13 120.9(4) . . ?
C36 C30 H30 119.5 . . ?
C23 C31 H31 119.6 . . ?
C23 C31 C35 120.8(4) . . ?
C35 C31 H31 119.6 . . ?
C35 C32 H32 120.0 . . ?
C37 C32 H32 120.0 . . ?
C37 C32 C35 120.1(4) . . ?
C17 C33 H33 119.6 . . ?
C17 C33 C36 120.7(4) . . ?
C36 C33 H33 119.6 . . ?
C23 C34 H34 119.6 . . ?
C23 C34 C37 120.8(4) . . ?
C37 C34 H34 119.6 . . ?
C31 C35 H35 120.1 . . ?
C32 C35 C31 119.9(4) . . ?
C32 C35 H35 120.1 . . ?
C30 C36 C33 119.7(4) . . ?
C30 C36 H36 120.2 . . ?
C33 C36 H36 120.2 . . ?
C32 C37 C34 119.8(4) . . ?
C32 C37 H37 120.1 . . ?
C34 C37 H37 120.1 . . ?

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
Fe1 N1 C3 C9 -176.1(3) 1_655 . . . ?
Fe1 N1 C12 C14 175.6(3) 1_655 . . . ?
Fe1 N6 C18 C25 177.1(3) . . . . ?
Fe1 N6 C21 C16 -176.4(3) . . . . ?
S1 C10 C20 C26 -177.0(3) . . . . ?
S1 C10 C28 C29 177.9(3) . . . . ?
N1 C3 C9 C6 1.7(6) . . . . ?
N1 C12 C14 C6 -0.4(6) . . . . ?
N6 C18 C25 C11 -0.8(6) . . . . ?
C3 N1 C12 C14 0.1(5) . . . . ?
C6 C7 C8 C13 174.6(3) . . . . ?
C6 C7 C8 C17 -5.6(5) . . . . ?
C6 C7 C19 C22 -174.5(3) . . . . ?
C7 C6 C9 C3 -178.4(3) . . . . ?
C7 C6 C14 C12 178.0(3) . . . . ?
C7 C8 C13 C15 0.6(5) . . . . ?
C7 C8 C13 C30 -177.5(3) . . . . ?
C7 C8 C17 C33 177.8(4) . . . . ?
C7 C19 C22 C15 -0.7(6) . . . . ?
C8 C7 C19 C22 3.6(5) . . . . ?
C8 C13 C15 C11 -177.0(3) . . . . ?
C8 C13 C15 C22 2.4(5) . . . . ?
C8 C13 C30 C36 -0.6(6) . . . . ?
C8 C17 C33 C36 0.0(6) . . . . ?
C9 C6 C7 C8 -45.6(5) . . . . ?
C9 C6 C7 C19 132.4(4) . . . . ?
C9 C6 C14 C12 1.3(5) . . . . ?
C10 S1 C27 C23 71.0(3) . . . . ?
C10 C20 C26 C24 0.3(6) . . . . ?
C10 C28 C29 C24 -2.2(6) . . . . ?
C11 C15 C22 C19 177.1(3) . . . . ?
C11 C16 C21 N6 -0.5(6) . . . . ?
C12 N1 C3 C9 -0.8(5) . . . . ?
C13 C8 C17 C33 -2.4(5) . . . . ?
C13 C15 C22 C19 -2.3(5) . . . . ?
C13 C30 C36 C33 -1.9(7) . . . . ?
C14 C6 C7 C8 138.0(4) . . . . ?
C14 C6 C7 C19 -44.0(5) . . . . ?
C14 C6 C9 C3 -1.9(5) . . . . ?
C15 C11 C16 C21 -179.9(3) . . . . ?
C15 C11 C25 C18 -179.5(4) . . . . ?
C15 C13 C30 C36 -178.6(4) . . . . ?
C16 C11 C15 C13 -82.5(4) . . . . ?
C16 C11 C15 C22 98.1(4) . . . . ?
C16 C11 C25 C18 2.6(6) . . . . ?
C17 C8 C13 C15 -179.3(3) . . . . ?
C17 C8 C13 C30 2.7(5) . . . . ?
C17 C33 C36 C30 2.2(7) . . . . ?
C18 N6 C21 C16 2.5(5) . . . . ?
C19 C7 C8 C13 -3.5(5) . . . . ?
C19 C7 C8 C17 176.3(3) . . . . ?
C20 C10 C28 C29 1.5(6) . . . . ?
C21 N6 C18 C25 -1.8(6) . . . . ?
C23 C31 C35 C32 1.2(6) . . . . ?
C23 C34 C37 C32 0.4(6) . . . . ?
C25 C11 C15 C13 99.8(4) . . . . ?
C25 C11 C15 C22 -79.6(5) . . . . ?
C25 C11 C16 C21 -2.0(5) . . . . ?
C26 C24 C29 C28 1.9(6) . . . . ?
C27 S1 C10 C20 -99.1(3) . . . . ?
C27 S1 C10 C28 84.5(3) . . . . ?
C27 C23 C31 C35 -178.6(3) . . . . ?
C27 C23 C34 C37 177.8(4) . . . . ?
C28 C10 C20 C26 -0.6(6) . . . . ?
C29 C24 C26 C20 -1.0(6) . . . . ?
C30 C13 C15 C11 0.9(5) . . . . ?
C30 C13 C15 C22 -179.6(4) . . . . ?
C31 C23 C27 S1 -97.9(4) . . . . ?
C31 C23 C34 C37 -0.9(6) . . . . ?
C34 C23 C27 S1 83.5(4) . . . . ?
C34 C23 C31 C35 0.0(6) . . . . ?
C35 C32 C37 C34 0.9(6) . . . . ?
C37 C32 C35 C31 -1.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_150
_database_code_depnum_ccdc_archive 'CCDC 2518030'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Huizhou University
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 Fe N6, C13 H12 S'
_chemical_formula_sum            'C37 H26 Ag2 Fe N6 S'
_chemical_formula_weight         858.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.7621(14)
_cell_length_b                   10.5278(9)
_cell_length_c                   20.9806(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.742(3)
_cell_angle_gamma                90
_cell_volume                     3477.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5984
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.437
_cell_measurement_theta_min      2.498
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.9114.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4364
_reflns_number_total             7937
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.044
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.09847(3) 0.69990(4) 0.39816(2) 0.03427(15) Uani 1 1 d . . . . .
Ag2 Ag 0.09509(3) 0.28348(4) 0.65566(2) 0.03548(15) Uani 1 1 d . . . . .
Fe1 Fe 0.10233(4) 0.19916(6) 0.40715(3) 0.01560(17) Uani 1 1 d . . . . .
S1 S 0.45249(10) 0.92129(15) 0.23501(9) 0.0488(5) Uani 1 1 d . . . . .
N1 N 0.9646(2) 0.1992(4) 0.41289(19) 0.0231(10) Uani 1 1 d . . . . .
N2 N 0.1064(3) 0.3965(5) 0.3983(2) 0.0334(12) Uani 1 1 d . . . . .
N3 N 0.0958(3) 0.1890(4) 0.3073(2) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.1036(2) 0.0030(5) 0.4125(2) 0.0244(10) Uani 1 1 d . . . . .
N5 N 0.1082(3) 0.2252(4) 0.5074(2) 0.0259(10) Uani 1 1 d . . . . .
N6 N 0.2405(3) 0.1894(4) 0.4101(2) 0.0259(10) Uani 1 1 d . . . . .
C1 C 0.1024(3) -0.1055(6) 0.4091(3) 0.0351(15) Uani 1 1 d . . . . .
C2 C 0.1029(3) 0.5054(6) 0.3965(3) 0.0279(13) Uani 1 1 d . . . . .
C3 C 0.9188(3) 0.3047(5) 0.4202(3) 0.0340(14) Uani 1 1 d . . . . .
H3 H 0.9476 0.3840 0.4207 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1035(3) 0.2498(5) 0.5596(3) 0.0262(13) Uani 1 1 d . . . . .
C5 C 0.0937(4) 0.1943(6) 0.2530(3) 0.0406(15) Uani 1 1 d . . . . .
C6 C 0.7874(3) 0.1932(5) 0.4268(2) 0.0237(12) Uani 1 1 d . . . . .
C7 C 0.6934(3) 0.1869(5) 0.4313(2) 0.0265(13) Uani 1 1 d . . . . .
C8 C 0.6492(3) 0.2553(5) 0.4779(2) 0.0256(13) Uani 1 1 d . . . . .
C9 C 0.8325(3) 0.3052(5) 0.4271(3) 0.0347(14) Uani 1 1 d . . . . .
H9 H 0.8037 0.3835 0.4322 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3973(3) 1.0442(5) 0.1922(3) 0.0362(15) Uani 1 1 d . . . . .
C11 C 0.4192(3) 0.1845(5) 0.4229(3) 0.0265(13) Uani 1 1 d . . . . .
C12 C 0.9200(3) 0.0902(5) 0.4127(3) 0.0360(15) Uani 1 1 d . . . . .
H12 H 0.9500 0.0128 0.4079 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5587(3) 0.2540(5) 0.4768(2) 0.0260(13) Uani 1 1 d . . . . .
C14 C 0.8339(3) 0.0840(5) 0.4191(3) 0.0357(15) Uani 1 1 d . . . . .
H14 H 0.8062 0.0038 0.4181 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5139(3) 0.1820(5) 0.4279(3) 0.0280(13) Uani 1 1 d . . . . .
C16 C 0.3703(3) 0.1011(5) 0.4558(3) 0.0383(15) Uani 1 1 d . . . . .
H16 H 0.3964 0.0393 0.4832 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6925(4) 0.3261(6) 0.5279(3) 0.0435(16) Uani 1 1 d . . . . .
H17 H 0.7529 0.3267 0.5305 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2882(4) 0.2649(6) 0.3765(3) 0.0487(18) Uani 1 1 d . . . . .
H18 H 0.2603 0.3223 0.3476 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6467(3) 0.1170(5) 0.3876(3) 0.0378(15) Uani 1 1 d . . . . .
H19 H 0.6756 0.0687 0.3571 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3513(4) 1.0193(6) 0.1368(3) 0.0461(17) Uani 1 1 d . . . . .
H20 H 0.3467 0.9344 0.1217 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2821(3) 0.1084(5) 0.4484(3) 0.0359(15) Uani 1 1 d . . . . .
H21 H 0.2496 0.0515 0.4725 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5583(4) 0.1137(5) 0.3860(3) 0.0441(16) Uani 1 1 d . . . . .
H22 H 0.5285 0.0627 0.3550 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2990(4) 0.8230(6) 0.2786(3) 0.0493(18) Uani 1 1 d . . . . .
C24 C 0.3194(4) 1.2387(6) 0.1240(4) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.2931 1.3058 0.1002 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3756(4) 0.2662(6) 0.3807(4) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.4060 0.3226 0.3548 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3117(4) 1.1159(6) 0.1028(3) 0.0485(17) Uani 1 1 d . . . . .
H26 H 0.2791 1.0975 0.0647 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3820(4) 0.8894(6) 0.2990(3) 0.0530(18) Uani 1 1 d . . . . .
H27A H 0.4127 0.8361 0.3315 0.064 Uiso 1 1 calc R U . . .
H27B H 0.3683 0.9709 0.3197 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4045(4) 1.1672(6) 0.2129(3) 0.058(2) Uani 1 1 d . . . . .
H28 H 0.4372 1.1855 0.2510 0.070 Uiso 1 1 calc R U . . .
C29 C 0.3653(5) 1.2642(6) 0.1796(4) 0.073(3) Uani 1 1 d . . . . .
H29 H 0.3698 1.3489 0.1950 0.087 Uiso 1 1 calc R U . . .
C30 C 0.5164(4) 0.3260(6) 0.5224(3) 0.0475(17) Uani 1 1 d . . . . .
H30 H 0.4561 0.3284 0.5210 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2266(4) 0.8901(7) 0.2679(3) 0.0586(19) Uani 1 1 d . . . . .
H31 H 0.2275 0.9800 0.2723 0.070 Uiso 1 1 calc R U . . .
C32 C 0.1493(5) 0.7006(10) 0.2437(4) 0.079(3) Uani 1 1 d . . . . .
H32 H 0.0975 0.6590 0.2318 0.095 Uiso 1 1 calc R U . . .
C33 C 0.6497(4) 0.3920(8) 0.5714(3) 0.073(3) Uani 1 1 d . . . . .
H33 H 0.6801 0.4383 0.6040 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2981(5) 0.6921(7) 0.2705(3) 0.061(2) Uani 1 1 d . . . . .
H34 H 0.3490 0.6446 0.2764 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1512(5) 0.8288(10) 0.2508(4) 0.082(3) Uani 1 1 d . . . . .
H35 H 0.1005 0.8766 0.2439 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5615(4) 0.3922(8) 0.5685(3) 0.072(3) Uani 1 1 d . . . . .
H36 H 0.5320 0.4392 0.5991 0.087 Uiso 1 1 calc R U . . .
C37 C 0.2224(5) 0.6315(8) 0.2538(3) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.2211 0.5417 0.2492 0.081 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
Ag1 Ag2 3.2069(6) 3_566 ?
Ag1 C1 2.062(7) 1_565 ?
Ag1 C2 2.049(6) . ?
Ag2 Ag1 3.2069(6) 3_566 ?
Ag2 C4 2.056(6) . ?
Ag2 C5 2.057(7) 4_566 ?
Fe1 N1 2.180(4) 1_455 ?
Fe1 N2 2.087(5) . ?
Fe1 N3 2.096(5) . ?
Fe1 N4 2.068(5) . ?
Fe1 N5 2.118(5) . ?
Fe1 N6 2.178(4) . ?
S1 C10 1.778(5) . ?
S1 C27 1.815(7) . ?
N1 Fe1 2.180(4) 1_655 ?
N1 C3 1.338(6) . ?
N1 C12 1.345(6) . ?
N2 C2 1.148(7) . ?
N3 C5 1.139(7) . ?
N4 C1 1.145(7) . ?
N5 C4 1.132(6) . ?
N6 C18 1.320(7) . ?
N6 C21 1.324(6) . ?
C1 Ag1 2.062(7) 1_545 ?
C3 H3 0.9500 . ?
C3 C9 1.375(7) . ?
C5 Ag2 2.057(7) 4_565 ?
C6 C7 1.490(7) . ?
C6 C9 1.377(7) . ?
C6 C14 1.377(7) . ?
C7 C8 1.423(8) . ?
C7 C19 1.364(7) . ?
C8 C13 1.426(7) . ?
C8 C17 1.432(7) . ?
C9 H9 0.9500 . ?
C10 C20 1.365(7) . ?
C10 C28 1.368(8) . ?
C11 C15 1.492(7) . ?
C11 C16 1.375(7) . ?
C11 C25 1.392(7) . ?
C12 H12 0.9500 . ?
C12 C14 1.372(7) . ?
C13 C15 1.433(7) . ?
C13 C30 1.413(8) . ?
C14 H14 0.9500 . ?
C15 C22 1.356(8) . ?
C16 H16 0.9500 . ?
C16 C21 1.393(7) . ?
C17 H17 0.9500 . ?
C17 C33 1.352(9) . ?
C18 H18 0.9500 . ?
C18 C25 1.376(8) . ?
C19 H19 0.9500 . ?
C19 C22 1.394(8) . ?
C20 H20 0.9500 . ?
C20 C26 1.375(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.528(8) . ?
C23 C31 1.351(9) . ?
C23 C34 1.388(9) . ?
C24 H24 0.9500 . ?
C24 C26 1.371(8) . ?
C24 C29 1.369(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.367(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C36 1.363(8) . ?
C31 H31 0.9500 . ?
C31 C35 1.385(10) . ?
C32 H32 0.9500 . ?
C32 C35 1.357(11) . ?
C32 C37 1.371(11) . ?
C33 H33 0.9500 . ?
C33 C36 1.390(9) . ?
C34 H34 0.9500 . ?
C34 C37 1.383(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Ag2 90.47(13) 1_565 3_566 ?
C2 Ag1 Ag2 94.67(13) . 3_566 ?
C2 Ag1 C1 173.57(19) . 1_565 ?
C4 Ag2 Ag1 76.66(13) . 3_566 ?
C4 Ag2 C5 175.4(2) . 4_566 ?
C5 Ag2 Ag1 106.77(16) 4_566 3_566 ?
N2 Fe1 N1 92.29(16) . 1_455 ?
N2 Fe1 N3 87.82(17) . . ?
N2 Fe1 N5 87.68(16) . . ?
N2 Fe1 N6 90.82(16) . . ?
N3 Fe1 N1 93.08(15) . 1_455 ?
N3 Fe1 N5 175.47(16) . . ?
N3 Fe1 N6 91.54(16) . . ?
N4 Fe1 N1 90.24(15) . 1_455 ?
N4 Fe1 N2 176.87(18) . . ?
N4 Fe1 N3 90.22(16) . . ?
N4 Fe1 N5 94.30(16) . . ?
N4 Fe1 N6 86.80(15) . . ?
N5 Fe1 N1 86.64(15) . 1_455 ?
N5 Fe1 N6 88.98(16) . . ?
N6 Fe1 N1 174.52(15) . 1_455 ?
C10 S1 C27 101.9(3) . . ?
C3 N1 Fe1 123.4(3) . 1_655 ?
C3 N1 C12 115.1(5) . . ?
C12 N1 Fe1 121.4(3) . 1_655 ?
C2 N2 Fe1 174.3(5) . . ?
C5 N3 Fe1 174.2(5) . . ?
C1 N4 Fe1 173.2(4) . . ?
C4 N5 Fe1 171.5(4) . . ?
C18 N6 Fe1 123.4(3) . . ?
C18 N6 C21 115.7(5) . . ?
C21 N6 Fe1 120.9(4) . . ?
N4 C1 Ag1 177.2(5) . 1_545 ?
N2 C2 Ag1 177.1(5) . . ?
N1 C3 H3 118.1 . . ?
N1 C3 C9 123.9(5) . . ?
C9 C3 H3 118.1 . . ?
N5 C4 Ag2 176.7(5) . . ?
N3 C5 Ag2 175.6(5) . 4_565 ?
C9 C6 C7 123.5(5) . . ?
C9 C6 C14 115.9(5) . . ?
C14 C6 C7 120.5(4) . . ?
C8 C7 C6 122.8(4) . . ?
C19 C7 C6 119.1(5) . . ?
C19 C7 C8 118.0(5) . . ?
C7 C8 C13 120.4(4) . . ?
C7 C8 C17 122.3(5) . . ?
C13 C8 C17 117.3(5) . . ?
C3 C9 C6 120.6(5) . . ?
C3 C9 H9 119.7 . . ?
C6 C9 H9 119.7 . . ?
C20 C10 S1 121.1(4) . . ?
C20 C10 C28 118.9(5) . . ?
C28 C10 S1 119.9(4) . . ?
C16 C11 C15 122.4(4) . . ?
C16 C11 C25 116.2(5) . . ?
C25 C11 C15 121.2(5) . . ?
N1 C12 H12 118.0 . . ?
N1 C12 C14 124.0(5) . . ?
C14 C12 H12 118.0 . . ?
C8 C13 C15 118.3(5) . . ?
C30 C13 C8 119.2(5) . . ?
C30 C13 C15 122.5(5) . . ?
C6 C14 H14 119.8 . . ?
C12 C14 C6 120.5(5) . . ?
C12 C14 H14 119.8 . . ?
C13 C15 C11 119.8(5) . . ?
C22 C15 C11 120.6(5) . . ?
C22 C15 C13 119.6(5) . . ?
C11 C16 H16 120.4 . . ?
C11 C16 C21 119.3(5) . . ?
C21 C16 H16 120.4 . . ?
C8 C17 H17 119.1 . . ?
C33 C17 C8 121.7(6) . . ?
C33 C17 H17 119.1 . . ?
N6 C18 H18 117.8 . . ?
N6 C18 C25 124.5(5) . . ?
C25 C18 H18 117.8 . . ?
C7 C19 H19 118.8 . . ?
C7 C19 C22 122.4(6) . . ?
C22 C19 H19 118.8 . . ?
C10 C20 H20 119.7 . . ?
C10 C20 C26 120.6(6) . . ?
C26 C20 H20 119.7 . . ?
N6 C21 C16 124.4(5) . . ?
N6 C21 H21 117.8 . . ?
C16 C21 H21 117.8 . . ?
C15 C22 C19 121.1(5) . . ?
C15 C22 H22 119.4 . . ?
C19 C22 H22 119.4 . . ?
C31 C23 C27 120.8(7) . . ?
C31 C23 C34 119.7(6) . . ?
C34 C23 C27 119.5(6) . . ?
C26 C24 H24 120.1 . . ?
C29 C24 H24 120.1 . . ?
C29 C24 C26 119.8(6) . . ?
C11 C25 H25 120.1 . . ?
C18 C25 C11 119.8(6) . . ?
C18 C25 H25 120.1 . . ?
C20 C26 H26 120.1 . . ?
C24 C26 C20 119.9(6) . . ?
C24 C26 H26 120.1 . . ?
S1 C27 H27A 108.5 . . ?
S1 C27 H27B 108.5 . . ?
C23 C27 S1 115.0(4) . . ?
C23 C27 H27A 108.5 . . ?
C23 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C10 C28 H28 119.4 . . ?
C29 C28 C10 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.7(6) . . ?
C28 C29 H29 120.2 . . ?
C13 C30 H30 119.7 . . ?
C36 C30 C13 120.5(6) . . ?
C36 C30 H30 119.7 . . ?
C23 C31 H31 119.8 . . ?
C23 C31 C35 120.4(8) . . ?
C35 C31 H31 119.8 . . ?
C35 C32 H32 120.1 . . ?
C35 C32 C37 119.8(7) . . ?
C37 C32 H32 120.1 . . ?
C17 C33 H33 120.0 . . ?
C17 C33 C36 120.1(6) . . ?
C36 C33 H33 120.0 . . ?
C23 C34 H34 120.2 . . ?
C37 C34 C23 119.6(7) . . ?
C37 C34 H34 120.2 . . ?
C31 C35 H35 119.8 . . ?
C32 C35 C31 120.4(8) . . ?
C32 C35 H35 119.8 . . ?
C30 C36 C33 121.2(6) . . ?
C30 C36 H36 119.4 . . ?
C33 C36 H36 119.4 . . ?
C32 C37 C34 120.1(8) . . ?
C32 C37 H37 119.9 . . ?
C34 C37 H37 119.9 . . ?

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
Fe1 N1 C3 C9 -176.6(4) 1_655 . . . ?
Fe1 N1 C12 C14 177.0(4) 1_655 . . . ?
Fe1 N6 C18 C25 175.6(5) . . . . ?
Fe1 N6 C21 C16 -176.2(4) . . . . ?
S1 C10 C20 C26 -177.4(5) . . . . ?
S1 C10 C28 C29 177.6(6) . . . . ?
N1 C3 C9 C6 0.0(9) . . . . ?
N1 C12 C14 C6 -0.6(9) . . . . ?
N6 C18 C25 C11 -0.5(11) . . . . ?
C3 N1 C12 C14 0.4(8) . . . . ?
C6 C7 C8 C13 174.9(4) . . . . ?
C6 C7 C8 C17 -6.1(8) . . . . ?
C6 C7 C19 C22 -175.4(5) . . . . ?
C7 C6 C9 C3 -177.4(5) . . . . ?
C7 C6 C14 C12 177.8(5) . . . . ?
C7 C8 C13 C15 0.2(7) . . . . ?
C7 C8 C13 C30 -178.0(5) . . . . ?
C7 C8 C17 C33 179.2(6) . . . . ?
C7 C19 C22 C15 0.8(9) . . . . ?
C8 C7 C19 C22 2.0(8) . . . . ?
C8 C13 C15 C11 -176.4(4) . . . . ?
C8 C13 C15 C22 2.6(8) . . . . ?
C8 C13 C30 C36 -2.5(9) . . . . ?
C8 C17 C33 C36 0.2(12) . . . . ?
C9 C6 C7 C8 -48.2(7) . . . . ?
C9 C6 C7 C19 129.0(6) . . . . ?
C9 C6 C14 C12 0.5(8) . . . . ?
C10 S1 C27 C23 71.0(5) . . . . ?
C10 C20 C26 C24 1.0(10) . . . . ?
C10 C28 C29 C24 -1.3(13) . . . . ?
C11 C15 C22 C19 175.9(5) . . . . ?
C11 C16 C21 N6 1.7(9) . . . . ?
C12 N1 C3 C9 -0.1(8) . . . . ?
C13 C8 C17 C33 -1.8(9) . . . . ?
C13 C15 C22 C19 -3.1(9) . . . . ?
C13 C30 C36 C33 0.8(12) . . . . ?
C14 C6 C7 C8 134.7(5) . . . . ?
C14 C6 C7 C19 -48.0(7) . . . . ?
C14 C6 C9 C3 -0.2(8) . . . . ?
C15 C11 C16 C21 -179.5(5) . . . . ?
C15 C11 C25 C18 179.1(6) . . . . ?
C15 C13 C30 C36 179.4(6) . . . . ?
C16 C11 C15 C13 -88.4(7) . . . . ?
C16 C11 C15 C22 92.6(7) . . . . ?
C16 C11 C25 C18 3.5(10) . . . . ?
C17 C8 C13 C15 -178.9(5) . . . . ?
C17 C8 C13 C30 2.9(7) . . . . ?
C17 C33 C36 C30 0.4(13) . . . . ?
C18 N6 C21 C16 1.3(8) . . . . ?
C19 C7 C8 C13 -2.4(7) . . . . ?
C19 C7 C8 C17 176.6(5) . . . . ?
C20 C10 C28 C29 1.1(11) . . . . ?
C21 N6 C18 C25 -1.9(10) . . . . ?
C23 C31 C35 C32 -0.7(11) . . . . ?
C23 C34 C37 C32 1.6(11) . . . . ?
C25 C11 C15 C13 96.3(7) . . . . ?
C25 C11 C15 C22 -82.6(7) . . . . ?
C25 C11 C16 C21 -4.1(9) . . . . ?
C26 C24 C29 C28 1.4(12) . . . . ?
C27 S1 C10 C20 -101.6(6) . . . . ?
C27 S1 C10 C28 82.0(6) . . . . ?
C27 C23 C31 C35 -178.6(6) . . . . ?
C27 C23 C34 C37 178.1(6) . . . . ?
C28 C10 C20 C26 -1.0(10) . . . . ?
C29 C24 C26 C20 -1.2(11) . . . . ?
C30 C13 C15 C11 1.7(8) . . . . ?
C30 C13 C15 C22 -179.3(6) . . . . ?
C31 C23 C27 S1 -97.9(7) . . . . ?
C31 C23 C34 C37 -2.2(10) . . . . ?
C34 C23 C27 S1 81.9(7) . . . . ?
C34 C23 C31 C35 1.7(10) . . . . ?
C35 C32 C37 C34 -0.6(12) . . . . ?
C37 C32 C35 C31 0.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_300a_a
_database_code_depnum_ccdc_archive 'CCDC 2518032'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Huizhou University
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 Fe N6, C13 H12 S'
_chemical_formula_sum            'C37 H26 Ag2 Fe N6 S'
_chemical_formula_weight         858.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.891(6)
_cell_length_b                   10.605(5)
_cell_length_c                   21.199(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.244(17)
_cell_angle_gamma                90
_cell_volume                     3570(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7208
_cell_measurement_temperature    300.13
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.7644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31930
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      300.13
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6255
_reflns_number_total             7206
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.137
_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)+(0.0179P)²+7.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.09785(2) 0.70188(3) 0.39883(2) 0.05318(11) Uani 1 1 d . . . . .
Ag2 Ag 0.09649(2) 0.28005(4) 0.65594(2) 0.05634(12) Uani 1 1 d . . . . .
Fe1 Fe 0.10310(2) 0.20135(4) 0.40724(2) 0.01955(10) Uani 1 1 d . . . . .
S1 S 0.45110(11) 0.92131(17) 0.23493(10) 0.0995(5) Uani 1 1 d . . . . .
N1 N 0.96275(15) 0.1996(3) 0.41322(13) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.10674(19) 0.4026(3) 0.39936(15) 0.0417(7) Uani 1 1 d . . . . .
N3 N 0.0973(2) 0.1942(3) 0.30588(14) 0.0432(7) Uani 1 1 d . . . . .
N4 N 0.10477(17) 0.0015(3) 0.41146(15) 0.0343(6) Uani 1 1 d . . . . .
N5 N 0.10941(19) 0.2251(3) 0.50891(14) 0.0394(7) Uani 1 1 d . . . . .
N6 N 0.24492(16) 0.1902(3) 0.41142(13) 0.0319(6) Uani 1 1 d . . . . .
C1 C 0.1026(2) -0.1053(4) 0.40759(19) 0.0434(9) Uani 1 1 d . . . . .
C2 C 0.1031(2) 0.5091(3) 0.3981(2) 0.0433(9) Uani 1 1 d . . . . .
C3 C 0.9180(2) 0.3051(4) 0.4187(2) 0.0495(10) Uani 1 1 d . . . . .
H3 H 0.9465 0.3838 0.4181 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1042(2) 0.2500(4) 0.56096(17) 0.0429(9) Uani 1 1 d . . . . .
C5 C 0.0960(3) 0.2005(5) 0.25160(18) 0.0519(10) Uani 1 1 d . . . . .
C6 C 0.78731(19) 0.1930(3) 0.42678(16) 0.0347(7) Uani 1 1 d . . . . .
C7 C 0.6940(2) 0.1865(4) 0.43135(18) 0.0379(8) Uani 1 1 d . . . . .
C8 C 0.6508(2) 0.2550(4) 0.47802(17) 0.0395(8) Uani 1 1 d . . . . .
C9 C 0.8311(2) 0.3048(4) 0.4252(2) 0.0517(11) Uani 1 1 d . . . . .
H9 H 0.8019 0.3825 0.4287 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3969(3) 1.0421(5) 0.1927(3) 0.0681(13) Uani 1 1 d . . . . .
C11 C 0.4214(2) 0.1839(4) 0.42387(19) 0.0414(9) Uani 1 1 d . . . . .
C12 C 0.9203(2) 0.0917(4) 0.4154(2) 0.0450(9) Uani 1 1 d . . . . .
H12 H 0.9508 0.0151 0.4124 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5605(2) 0.2518(4) 0.47699(18) 0.0410(8) Uani 1 1 d . . . . .
C14 C 0.8340(2) 0.0847(4) 0.4219(2) 0.0468(10) Uani 1 1 d . . . . .
H14 H 0.8071 0.0048 0.4230 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5160(2) 0.1814(4) 0.42928(19) 0.0419(9) Uani 1 1 d . . . . .
C16 C 0.3732(2) 0.0988(5) 0.4534(2) 0.0604(13) Uani 1 1 d . . . . .
H16 H 0.3988 0.0347 0.4789 0.073 Uiso 1 1 calc R U . . .
C17 C 0.6938(3) 0.3254(5) 0.5263(2) 0.0664(14) Uani 1 1 d . . . . .
H17 H 0.7536 0.3287 0.5275 0.080 Uiso 1 1 calc R U . . .
C18 C 0.2921(2) 0.2700(5) 0.3798(3) 0.0678(15) Uani 1 1 d . . . . .
H18 H 0.2648 0.3312 0.3534 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6480(2) 0.1163(5) 0.3885(2) 0.0538(11) Uani 1 1 d . . . . .
H19 H 0.6768 0.0679 0.3584 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3544(4) 1.0184(7) 0.1366(3) 0.0839(18) Uani 1 1 d . . . . .
H20 H 0.3518 0.9347 0.1206 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2865(2) 0.1057(5) 0.4463(2) 0.0561(12) Uani 1 1 d . . . . .
H21 H 0.2544 0.0453 0.4681 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5593(2) 0.1129(5) 0.3873(2) 0.0594(12) Uani 1 1 d . . . . .
H22 H 0.5297 0.0622 0.3569 0.071 Uiso 1 1 calc R U . . .
C23 C 0.2999(5) 0.8204(8) 0.2779(3) 0.098(2) Uani 1 1 d . . . . .
C24 C 0.3205(4) 1.2324(8) 0.1239(5) 0.104(2) Uani 1 1 d . . . . .
H24 H 0.2951 1.2988 0.0998 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3791(3) 0.2676(5) 0.3836(3) 0.0764(17) Uani 1 1 d . . . . .
H25 H 0.4102 0.3238 0.3585 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3151(4) 1.1147(9) 0.1027(4) 0.102(2) Uani 1 1 d . . . . .
H26 H 0.2843 1.0968 0.0644 0.122 Uiso 1 1 calc R U . . .
C27 C 0.3821(5) 0.8904(7) 0.2972(3) 0.107(2) Uani 1 1 d . . . . .
H27A H 0.4130 0.8397 0.3298 0.129 Uiso 1 1 calc R U . . .
H27B H 0.3672 0.9717 0.3167 0.129 Uiso 1 1 calc R U . . .
C28 C 0.4023(5) 1.1651(7) 0.2129(4) 0.107(2) Uani 1 1 d . . . . .
H28 H 0.4346 1.1849 0.2502 0.128 Uiso 1 1 calc R U . . .
C29 C 0.3619(6) 1.2592(7) 0.1799(5) 0.137(3) Uani 1 1 d . . . . .
H29 H 0.3626 1.3429 0.1959 0.164 Uiso 1 1 calc R U . . .
C30 C 0.5191(3) 0.3215(6) 0.5234(2) 0.0702(15) Uani 1 1 d . . . . .
H30 H 0.4593 0.3222 0.5230 0.084 Uiso 1 1 calc R U . . .
C31 C 0.2260(6) 0.8833(11) 0.2671(3) 0.126(3) Uani 1 1 d . . . . .
H31 H 0.2243 0.9726 0.2707 0.151 Uiso 1 1 calc R U . . .
C32 C 0.1544(10) 0.6907(15) 0.2445(4) 0.157(6) Uani 1 1 d . . . . .
H32 H 0.1039 0.6471 0.2330 0.188 Uiso 1 1 calc R U . . .
C33 C 0.6513(3) 0.3877(8) 0.5704(3) 0.104(3) Uani 1 1 d . . . . .
H33 H 0.6812 0.4321 0.6031 0.125 Uiso 1 1 calc R U . . .
C34 C 0.2992(5) 0.6939(9) 0.2697(3) 0.108(2) Uani 1 1 d . . . . .
H34 H 0.3512 0.6501 0.2747 0.129 Uiso 1 1 calc R U . . .
C35 C 0.1528(7) 0.8161(17) 0.2507(5) 0.168(6) Uani 1 1 d . . . . .
H35 H 0.1012 0.8602 0.2438 0.201 Uiso 1 1 calc R U . . .
C36 C 0.5629(3) 0.3873(8) 0.5683(3) 0.103(3) Uani 1 1 d . . . . .
H36 H 0.5335 0.4338 0.5988 0.124 Uiso 1 1 calc R U . . .
C37 C 0.2273(8) 0.6239(13) 0.2546(4) 0.142(4) Uani 1 1 d . . . . .
H37 H 0.2287 0.5345 0.2514 0.170 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
Ag1 Ag2 3.2621(12) 3_566 ?
Ag1 C1 2.054(4) 1_565 ?
Ag1 C2 2.047(4) . ?
Ag2 Ag1 3.2620(12) 3_566 ?
Ag2 C4 2.047(4) . ?
Ag2 C5 2.039(4) 4_566 ?
Fe1 N1 2.239(3) 1_455 ?
Fe1 N2 2.142(3) . ?
Fe1 N3 2.148(3) . ?
Fe1 N4 2.121(3) . ?
Fe1 N5 2.169(3) . ?
Fe1 N6 2.255(3) . ?
S1 C10 1.767(6) . ?
S1 C27 1.778(8) . ?
N1 Fe1 2.239(3) 1_655 ?
N1 C3 1.333(5) . ?
N1 C12 1.330(5) . ?
N2 C2 1.131(5) . ?
N3 C5 1.152(5) . ?
N4 C1 1.136(5) . ?
N5 C4 1.140(5) . ?
N6 C18 1.329(5) . ?
N6 C21 1.322(5) . ?
C1 Ag1 2.054(4) 1_545 ?
C3 H3 0.9500 . ?
C3 C9 1.393(5) . ?
C5 Ag2 2.039(4) 4_565 ?
C6 C7 1.492(4) . ?
C6 C9 1.376(5) . ?
C6 C14 1.374(5) . ?
C7 C8 1.425(5) . ?
C7 C19 1.364(6) . ?
C8 C13 1.435(5) . ?
C8 C17 1.420(6) . ?
C9 H9 0.9500 . ?
C10 C20 1.369(8) . ?
C10 C28 1.375(8) . ?
C11 C15 1.504(5) . ?
C11 C16 1.353(5) . ?
C11 C25 1.386(6) . ?
C12 H12 0.9500 . ?
C12 C14 1.385(5) . ?
C13 C15 1.423(6) . ?
C13 C30 1.413(6) . ?
C14 H14 0.9500 . ?
C15 C22 1.357(6) . ?
C16 H16 0.9500 . ?
C16 C21 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C33 1.349(7) . ?
C18 H18 0.9500 . ?
C18 C25 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C22 1.408(5) . ?
C20 H20 0.9500 . ?
C20 C26 1.383(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.543(10) . ?
C23 C31 1.363(11) . ?
C23 C34 1.353(11) . ?
C24 H24 0.9500 . ?
C24 C26 1.328(10) . ?
C24 C29 1.365(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.364(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C36 1.351(7) . ?
C31 H31 0.9500 . ?
C31 C35 1.397(14) . ?
C32 H32 0.9500 . ?
C32 C35 1.337(17) . ?
C32 C37 1.368(16) . ?
C33 H33 0.9500 . ?
C33 C36 1.403(7) . ?
C34 H34 0.9500 . ?
C34 C37 1.389(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Ag2 90.28(10) 1_565 3_566 ?
C2 Ag1 Ag2 95.41(11) . 3_566 ?
C2 Ag1 C1 173.63(16) . 1_565 ?
C4 Ag2 Ag1 75.62(11) . 3_566 ?
C5 Ag2 Ag1 107.90(13) 4_566 3_566 ?
C5 Ag2 C4 175.49(18) 4_566 . ?
N1 Fe1 N6 173.49(10) 1_455 . ?
N2 Fe1 N1 92.44(11) . 1_455 ?
N2 Fe1 N3 87.57(13) . . ?
N2 Fe1 N5 87.78(13) . . ?
N2 Fe1 N6 91.45(11) . . ?
N3 Fe1 N1 93.01(11) . 1_455 ?
N3 Fe1 N5 175.35(13) . . ?
N3 Fe1 N6 92.36(11) . . ?
N4 Fe1 N1 90.01(10) . 1_455 ?
N4 Fe1 N2 176.89(11) . . ?
N4 Fe1 N3 90.39(13) . . ?
N4 Fe1 N5 94.25(12) . . ?
N4 Fe1 N6 86.28(10) . . ?
N5 Fe1 N1 87.25(11) . 1_455 ?
N5 Fe1 N6 87.70(11) . . ?
C10 S1 C27 102.0(3) . . ?
C3 N1 Fe1 122.3(2) . 1_655 ?
C12 N1 Fe1 121.1(2) . 1_655 ?
C12 N1 C3 116.4(3) . . ?
C2 N2 Fe1 174.5(3) . . ?
C5 N3 Fe1 174.4(4) . . ?
C1 N4 Fe1 173.1(3) . . ?
C4 N5 Fe1 170.5(3) . . ?
C18 N6 Fe1 121.9(2) . . ?
C21 N6 Fe1 122.3(2) . . ?
C21 N6 C18 115.7(3) . . ?
N4 C1 Ag1 178.9(4) . 1_545 ?
N2 C2 Ag1 178.1(4) . . ?
N1 C3 H3 118.6 . . ?
N1 C3 C9 122.8(4) . . ?
C9 C3 H3 118.6 . . ?
N5 C4 Ag2 175.5(4) . . ?
N3 C5 Ag2 177.2(4) . 4_565 ?
C9 C6 C7 123.1(3) . . ?
C14 C6 C7 120.5(3) . . ?
C14 C6 C9 116.3(3) . . ?
C8 C7 C6 121.9(3) . . ?
C19 C7 C6 119.3(3) . . ?
C19 C7 C8 118.7(3) . . ?
C7 C8 C13 119.1(3) . . ?
C17 C8 C7 122.5(3) . . ?
C17 C8 C13 118.4(4) . . ?
C3 C9 H9 119.7 . . ?
C6 C9 C3 120.6(4) . . ?
C6 C9 H9 119.7 . . ?
C20 C10 S1 121.5(5) . . ?
C20 C10 C28 117.8(6) . . ?
C28 C10 S1 120.5(5) . . ?
C16 C11 C15 122.4(4) . . ?
C16 C11 C25 116.3(3) . . ?
C25 C11 C15 121.1(3) . . ?
N1 C12 H12 118.1 . . ?
N1 C12 C14 123.7(3) . . ?
C14 C12 H12 118.1 . . ?
C15 C13 C8 119.4(3) . . ?
C30 C13 C8 118.0(4) . . ?
C30 C13 C15 122.5(3) . . ?
C6 C14 C12 120.1(3) . . ?
C6 C14 H14 119.9 . . ?
C12 C14 H14 119.9 . . ?
C13 C15 C11 120.8(3) . . ?
C22 C15 C11 119.4(4) . . ?
C22 C15 C13 119.8(3) . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C21 119.6(4) . . ?
C21 C16 H16 120.2 . . ?
C8 C17 H17 119.4 . . ?
C33 C17 C8 121.1(4) . . ?
C33 C17 H17 119.4 . . ?
N6 C18 H18 118.6 . . ?
N6 C18 C25 122.8(4) . . ?
C25 C18 H18 118.6 . . ?
C7 C19 H19 118.8 . . ?
C7 C19 C22 122.4(4) . . ?
C22 C19 H19 118.8 . . ?
C10 C20 H20 119.5 . . ?
C10 C20 C26 120.9(6) . . ?
C26 C20 H20 119.5 . . ?
N6 C21 C16 124.8(4) . . ?
N6 C21 H21 117.6 . . ?
C16 C21 H21 117.6 . . ?
C15 C22 C19 120.5(4) . . ?
C15 C22 H22 119.8 . . ?
C19 C22 H22 119.8 . . ?
C31 C23 C27 121.6(9) . . ?
C34 C23 C27 120.9(8) . . ?
C34 C23 C31 117.5(9) . . ?
C26 C24 H24 119.6 . . ?
C26 C24 C29 120.9(7) . . ?
C29 C24 H24 119.6 . . ?
C11 C25 H25 119.8 . . ?
C18 C25 C11 120.5(4) . . ?
C18 C25 H25 119.8 . . ?
C20 C26 H26 120.1 . . ?
C24 C26 C20 119.7(7) . . ?
C24 C26 H26 120.1 . . ?
S1 C27 H27A 108.4 . . ?
S1 C27 H27B 108.4 . . ?
C23 C27 S1 115.6(5) . . ?
C23 C27 H27A 108.4 . . ?
C23 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C10 C28 H28 119.6 . . ?
C29 C28 C10 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 120.2 . . ?
C28 C29 C24 119.6(7) . . ?
C28 C29 H29 120.2 . . ?
C13 C30 H30 119.4 . . ?
C36 C30 C13 121.3(4) . . ?
C36 C30 H30 119.4 . . ?
C23 C31 H31 120.1 . . ?
C23 C31 C35 119.8(11) . . ?
C35 C31 H31 120.1 . . ?
C35 C32 H32 119.3 . . ?
C35 C32 C37 121.3(14) . . ?
C37 C32 H32 119.3 . . ?
C17 C33 H33 119.9 . . ?
C17 C33 C36 120.3(5) . . ?
C36 C33 H33 119.9 . . ?
C23 C34 H34 117.9 . . ?
C23 C34 C37 124.2(10) . . ?
C37 C34 H34 117.9 . . ?
C31 C35 H35 119.6 . . ?
C32 C35 C31 120.9(13) . . ?
C32 C35 H35 119.6 . . ?
C30 C36 C33 120.8(5) . . ?
C30 C36 H36 119.6 . . ?
C33 C36 H36 119.6 . . ?
C32 C37 C34 116.3(13) . . ?
C32 C37 H37 121.9 . . ?
C34 C37 H37 121.9 . . ?

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
Fe1 N1 C3 C9 -177.1(3) 1_655 . . . ?
Fe1 N1 C12 C14 177.1(3) 1_655 . . . ?
Fe1 N6 C18 C25 177.5(5) . . . . ?
Fe1 N6 C21 C16 -176.3(4) . . . . ?
S1 C10 C20 C26 -177.4(5) . . . . ?
S1 C10 C28 C29 178.8(7) . . . . ?
N1 C3 C9 C6 0.5(7) . . . . ?
N1 C12 C14 C6 -0.3(7) . . . . ?
N6 C18 C25 C11 -3.1(10) . . . . ?
C3 N1 C12 C14 1.1(6) . . . . ?
C6 C7 C8 C13 175.5(3) . . . . ?
C6 C7 C8 C17 -5.3(6) . . . . ?
C6 C7 C19 C22 -175.5(4) . . . . ?
C7 C6 C9 C3 -177.7(4) . . . . ?
C7 C6 C14 C12 177.7(4) . . . . ?
C7 C8 C13 C15 -0.5(6) . . . . ?
C7 C8 C13 C30 -179.4(4) . . . . ?
C7 C8 C17 C33 -179.0(6) . . . . ?
C7 C19 C22 C15 0.4(8) . . . . ?
C8 C7 C19 C22 2.5(7) . . . . ?
C8 C13 C15 C11 -175.4(4) . . . . ?
C8 C13 C15 C22 3.4(6) . . . . ?
C8 C13 C30 C36 -1.4(8) . . . . ?
C8 C17 C33 C36 -2.0(11) . . . . ?
C9 C6 C7 C8 -50.3(6) . . . . ?
C9 C6 C7 C19 127.6(5) . . . . ?
C9 C6 C14 C12 -0.4(6) . . . . ?
C10 S1 C27 C23 72.5(7) . . . . ?
C10 C20 C26 C24 1.8(10) . . . . ?
C10 C28 C29 C24 -4.6(15) . . . . ?
C11 C15 C22 C19 175.4(4) . . . . ?
C11 C16 C21 N6 0.8(8) . . . . ?
C12 N1 C3 C9 -1.2(6) . . . . ?
C13 C8 C17 C33 0.2(8) . . . . ?
C13 C15 C22 C19 -3.4(7) . . . . ?
C13 C30 C36 C33 -0.4(12) . . . . ?
C14 C6 C7 C8 131.7(4) . . . . ?
C14 C6 C7 C19 -50.4(5) . . . . ?
C14 C6 C9 C3 0.4(6) . . . . ?
C15 C11 C16 C21 -179.7(4) . . . . ?
C15 C11 C25 C18 -179.1(5) . . . . ?
C15 C13 C30 C36 179.8(6) . . . . ?
C16 C11 C15 C13 -91.7(5) . . . . ?
C16 C11 C15 C22 89.6(6) . . . . ?
C16 C11 C25 C18 6.2(9) . . . . ?
C17 C8 C13 C15 -179.7(4) . . . . ?
C17 C8 C13 C30 1.4(6) . . . . ?
C17 C33 C36 C30 2.1(13) . . . . ?
C18 N6 C21 C16 2.5(7) . . . . ?
C19 C7 C8 C13 -2.4(6) . . . . ?
C19 C7 C8 C17 176.8(5) . . . . ?
C20 C10 C28 C29 4.1(12) . . . . ?
C21 N6 C18 C25 -1.3(8) . . . . ?
C23 C31 C35 C32 -0.9(14) . . . . ?
C23 C34 C37 C32 3.3(13) . . . . ?
C25 C11 C15 C13 94.0(6) . . . . ?
C25 C11 C15 C22 -84.8(6) . . . . ?
C25 C11 C16 C21 -5.1(8) . . . . ?
C26 C24 C29 C28 3.7(15) . . . . ?
C27 S1 C10 C20 -104.2(5) . . . . ?
C27 S1 C10 C28 81.3(6) . . . . ?
C27 C23 C31 C35 -179.0(7) . . . . ?
C27 C23 C34 C37 177.7(7) . . . . ?
C28 C10 C20 C26 -2.7(9) . . . . ?
C29 C24 C26 C20 -2.3(12) . . . . ?
C30 C13 C15 C11 3.5(6) . . . . ?
C30 C13 C15 C22 -177.8(5) . . . . ?
C31 C23 C27 S1 -98.3(7) . . . . ?
C31 C23 C34 C37 -3.7(11) . . . . ?
C34 C23 C27 S1 80.2(8) . . . . ?
C34 C23 C31 C35 2.4(11) . . . . ?
C35 C32 C37 C34 -1.6(15) . . . . ?
C37 C32 C35 C31 0.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180
_database_code_depnum_ccdc_archive 'CCDC 2518031'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Huizhou University
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 Fe N6, C13 H12 S'
_chemical_formula_sum            'C37 H26 Ag2 Fe N6 S'
_chemical_formula_weight         858.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.8525(13)
_cell_length_b                   10.5979(8)
_cell_length_c                   21.1073(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.065(3)
_cell_angle_gamma                90
_cell_volume                     3541.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      24.610
_cell_measurement_theta_min      2.480
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.9265.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4816
_reflns_number_total             8084
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.678
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.051
_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)+(0.0063P)²+2.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.09812(2) 0.69763(3) 0.39671(2) 0.03427(13) Uani 1 1 d . . . . .
Ag2 Ag 0.09542(3) 0.28668(4) 0.65454(2) 0.03575(14) Uani 1 1 d . . . . .
Fe1 Fe 0.10238(4) 0.19683(5) 0.40629(3) 0.01274(15) Uani 1 1 d . . . . .
S1 S 0.45313(10) 0.91970(15) 0.23504(9) 0.0579(5) Uani 1 1 d . . . . .
N1 N 0.9628(2) 0.1964(3) 0.41318(17) 0.0202(8) Uani 1 1 d . . . . .
N2 N 0.1064(2) 0.3968(4) 0.39559(19) 0.0297(10) Uani 1 1 d . . . . .
N3 N 0.0946(2) 0.1843(4) 0.30484(19) 0.0273(9) Uani 1 1 d . . . . .
N4 N 0.1042(2) -0.0028(4) 0.41285(17) 0.0198(9) Uani 1 1 d . . . . .
N5 N 0.1101(2) 0.2252(4) 0.5078(2) 0.0259(9) Uani 1 1 d . . . . .
N6 N 0.2437(2) 0.1873(3) 0.40964(17) 0.0203(9) Uani 1 1 d . . . . .
C1 C 0.1030(3) -0.1117(5) 0.4083(2) 0.0313(12) Uani 1 1 d . . . . .
C2 C 0.1028(3) 0.5039(5) 0.3950(2) 0.0264(12) Uani 1 1 d . . . . .
C3 C 0.9171(3) 0.3018(5) 0.4195(2) 0.0313(12) Uani 1 1 d . . . . .
H3 H 0.9457 0.3806 0.4192 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1051(3) 0.2526(5) 0.5595(2) 0.0278(12) Uani 1 1 d . . . . .
C5 C 0.0932(3) 0.1907(5) 0.2510(3) 0.0343(13) Uani 1 1 d . . . . .
C6 C 0.7869(3) 0.1904(4) 0.4275(2) 0.0219(10) Uani 1 1 d . . . . .
C7 C 0.6929(3) 0.1849(4) 0.4324(2) 0.0234(11) Uani 1 1 d . . . . .
C8 C 0.6503(3) 0.2540(5) 0.4782(2) 0.0252(11) Uani 1 1 d . . . . .
C9 C 0.8316(3) 0.3025(5) 0.4265(3) 0.0330(13) Uani 1 1 d . . . . .
H9 H 0.8029 0.3805 0.4307 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3986(3) 1.0407(5) 0.1922(3) 0.0403(14) Uani 1 1 d . . . . .
C11 C 0.4209(3) 0.1827(4) 0.4233(2) 0.0260(11) Uani 1 1 d . . . . .
C12 C 0.9201(3) 0.0884(4) 0.4147(2) 0.0304(12) Uani 1 1 d . . . . .
H12 H 0.9504 0.0116 0.4112 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5601(3) 0.2528(5) 0.4770(2) 0.0261(12) Uani 1 1 d . . . . .
C14 C 0.8337(3) 0.0823(4) 0.4210(2) 0.0310(12) Uani 1 1 d . . . . .
H14 H 0.8065 0.0025 0.4210 0.037 Uiso 1 1 calc R U . . .
C15 C 0.5148(3) 0.1810(4) 0.4290(2) 0.0269(12) Uani 1 1 d . . . . .
C16 C 0.3724(3) 0.0987(5) 0.4537(3) 0.0410(14) Uani 1 1 d . . . . .
H16 H 0.3983 0.0357 0.4802 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6934(3) 0.3244(6) 0.5274(3) 0.0471(16) Uani 1 1 d . . . . .
H17 H 0.7534 0.3271 0.5295 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2902(3) 0.2652(5) 0.3783(3) 0.0500(17) Uani 1 1 d . . . . .
H18 H 0.2621 0.3249 0.3510 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6475(3) 0.1138(5) 0.3889(3) 0.0377(14) Uani 1 1 d . . . . .
H19 H 0.6762 0.0643 0.3593 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3542(4) 1.0156(6) 0.1361(3) 0.0511(16) Uani 1 1 d . . . . .
H20 H 0.3503 0.9315 0.1206 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2857(3) 0.1050(5) 0.4462(3) 0.0388(14) Uani 1 1 d . . . . .
H21 H 0.2538 0.0460 0.4690 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5591(3) 0.1126(5) 0.3872(3) 0.0425(15) Uani 1 1 d . . . . .
H22 H 0.5290 0.0627 0.3562 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3020(5) 0.8210(7) 0.2778(3) 0.0575(18) Uani 1 1 d . . . . .
C24 C 0.3209(4) 1.2331(7) 0.1233(4) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.2942 1.2995 0.0995 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3776(3) 0.2661(5) 0.3824(3) 0.0559(19) Uani 1 1 d . . . . .
H25 H 0.4079 0.3234 0.3574 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3146(4) 1.1135(7) 0.1016(3) 0.0559(17) Uani 1 1 d . . . . .
H26 H 0.2834 1.0960 0.0629 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3831(4) 0.8883(6) 0.2982(3) 0.0632(19) Uani 1 1 d . . . . .
H27A H 0.4139 0.8365 0.3310 0.076 Uiso 1 1 calc R U . . .
H27B H 0.3687 0.9694 0.3182 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4047(4) 1.1652(6) 0.2133(3) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.4364 1.1846 0.2515 0.081 Uiso 1 1 calc R U . . .
C29 C 0.3648(5) 1.2598(7) 0.1787(4) 0.087(3) Uani 1 1 d . . . . .
H29 H 0.3680 1.3444 0.1936 0.104 Uiso 1 1 calc R U . . .
C30 C 0.5177(3) 0.3215(6) 0.5223(3) 0.0455(16) Uani 1 1 d . . . . .
H30 H 0.4577 0.3215 0.5210 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2286(5) 0.8871(8) 0.2681(3) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.2293 0.9760 0.2737 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1515(5) 0.7002(10) 0.2435(3) 0.082(3) Uani 1 1 d . . . . .
H32 H 0.0996 0.6593 0.2320 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6509(4) 0.3868(8) 0.5707(3) 0.075(2) Uani 1 1 d . . . . .
H33 H 0.6813 0.4309 0.6038 0.090 Uiso 1 1 calc R U . . .
C34 C 0.3003(4) 0.6934(7) 0.2700(3) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.3512 0.6466 0.2763 0.079 Uiso 1 1 calc R U . . .
C35 C 0.1545(6) 0.8289(10) 0.2506(4) 0.091(3) Uani 1 1 d . . . . .
H35 H 0.1046 0.8776 0.2432 0.109 Uiso 1 1 calc R U . . .
C36 C 0.5617(4) 0.3881(8) 0.5682(3) 0.075(2) Uani 1 1 d . . . . .
H36 H 0.5325 0.4353 0.5985 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2250(6) 0.6304(8) 0.2531(3) 0.079(2) Uani 1 1 d . . . . .
H37 H 0.2243 0.5413 0.2483 0.095 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
Ag1 Ag2 3.2025(6) 3_566 ?
Ag1 C1 2.036(5) 1_565 ?
Ag1 C2 2.055(5) . ?
Ag2 Ag1 3.2026(6) 3_566 ?
Ag2 C4 2.052(5) . ?
Ag2 C5 2.053(5) 4_566 ?
Fe1 N1 2.225(4) 1_455 ?
Fe1 N2 2.132(4) . ?
Fe1 N3 2.142(4) . ?
Fe1 N4 2.121(4) . ?
Fe1 N5 2.161(4) . ?
Fe1 N6 2.240(4) . ?
S1 C10 1.767(5) . ?
S1 C27 1.811(7) . ?
N1 Fe1 2.225(4) 1_655 ?
N1 C3 1.342(6) . ?
N1 C12 1.331(6) . ?
N2 C2 1.137(6) . ?
N3 C5 1.137(6) . ?
N4 C1 1.158(6) . ?
N5 C4 1.136(6) . ?
N6 C18 1.309(6) . ?
N6 C21 1.321(6) . ?
C1 Ag1 2.036(5) 1_545 ?
C3 H3 0.9500 . ?
C3 C9 1.371(7) . ?
C5 Ag2 2.053(5) 4_565 ?
C6 C7 1.500(6) . ?
C6 C9 1.385(6) . ?
C6 C14 1.375(6) . ?
C7 C8 1.413(7) . ?
C7 C19 1.363(6) . ?
C8 C13 1.428(6) . ?
C8 C17 1.423(7) . ?
C9 H9 0.9500 . ?
C10 C20 1.372(7) . ?
C10 C28 1.394(8) . ?
C11 C15 1.487(6) . ?
C11 C16 1.360(7) . ?
C11 C25 1.391(7) . ?
C12 H12 0.9500 . ?
C12 C14 1.384(6) . ?
C13 C15 1.431(6) . ?
C13 C30 1.402(7) . ?
C14 H14 0.9500 . ?
C15 C22 1.363(7) . ?
C16 H16 0.9500 . ?
C16 C21 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C33 1.340(8) . ?
C18 H18 0.9500 . ?
C18 C25 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C22 1.401(7) . ?
C20 H20 0.9500 . ?
C20 C26 1.397(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.514(9) . ?
C23 C31 1.364(9) . ?
C23 C34 1.362(9) . ?
C24 H24 0.9500 . ?
C24 C26 1.350(9) . ?
C24 C29 1.358(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.375(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C36 1.360(8) . ?
C31 H31 0.9500 . ?
C31 C35 1.360(10) . ?
C32 H32 0.9500 . ?
C32 C35 1.373(11) . ?
C32 C37 1.386(11) . ?
C33 H33 0.9500 . ?
C33 C36 1.413(8) . ?
C34 H34 0.9500 . ?
C34 C37 1.397(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Ag2 91.07(13) 1_565 3_566 ?
C1 Ag1 C2 172.93(18) 1_565 . ?
C2 Ag1 Ag2 94.61(12) . 3_566 ?
C4 Ag2 Ag1 78.40(13) . 3_566 ?
C4 Ag2 C5 175.2(2) . 4_566 ?
C5 Ag2 Ag1 105.20(15) 4_566 3_566 ?
N1 Fe1 N6 173.83(13) 1_455 . ?
N2 Fe1 N1 92.56(14) . 1_455 ?
N2 Fe1 N3 87.50(15) . . ?
N2 Fe1 N5 88.07(15) . . ?
N2 Fe1 N6 90.70(14) . . ?
N3 Fe1 N1 93.48(14) . 1_455 ?
N3 Fe1 N5 175.56(15) . . ?
N3 Fe1 N6 91.90(14) . . ?
N4 Fe1 N1 90.23(13) . 1_455 ?
N4 Fe1 N2 176.47(16) . . ?
N4 Fe1 N3 90.18(15) . . ?
N4 Fe1 N5 94.26(14) . . ?
N4 Fe1 N6 86.72(13) . . ?
N5 Fe1 N1 86.51(13) . 1_455 ?
N5 Fe1 N6 88.37(14) . . ?
C10 S1 C27 102.0(3) . . ?
C3 N1 Fe1 123.3(3) . 1_655 ?
C12 N1 Fe1 120.8(3) . 1_655 ?
C12 N1 C3 115.9(4) . . ?
C2 N2 Fe1 172.7(4) . . ?
C5 N3 Fe1 172.7(4) . . ?
C1 N4 Fe1 171.4(4) . . ?
C4 N5 Fe1 170.0(4) . . ?
C18 N6 Fe1 123.0(3) . . ?
C18 N6 C21 115.6(4) . . ?
C21 N6 Fe1 121.3(3) . . ?
N4 C1 Ag1 177.5(4) . 1_545 ?
N2 C2 Ag1 178.1(4) . . ?
N1 C3 H3 118.1 . . ?
N1 C3 C9 123.8(4) . . ?
C9 C3 H3 118.1 . . ?
N5 C4 Ag2 175.4(5) . . ?
N3 C5 Ag2 176.1(5) . 4_565 ?
C9 C6 C7 123.1(4) . . ?
C14 C6 C7 121.2(4) . . ?
C14 C6 C9 115.7(4) . . ?
C8 C7 C6 122.7(4) . . ?
C19 C7 C6 117.7(4) . . ?
C19 C7 C8 119.5(4) . . ?
C7 C8 C13 119.9(4) . . ?
C7 C8 C17 122.8(4) . . ?
C17 C8 C13 117.3(5) . . ?
C3 C9 C6 120.5(4) . . ?
C3 C9 H9 119.8 . . ?
C6 C9 H9 119.8 . . ?
C20 C10 S1 121.0(4) . . ?
C20 C10 C28 118.8(5) . . ?
C28 C10 S1 120.0(4) . . ?
C16 C11 C15 122.9(4) . . ?
C16 C11 C25 115.9(4) . . ?
C25 C11 C15 121.0(4) . . ?
N1 C12 H12 118.4 . . ?
N1 C12 C14 123.3(4) . . ?
C14 C12 H12 118.4 . . ?
C8 C13 C15 118.7(4) . . ?
C30 C13 C8 120.0(4) . . ?
C30 C13 C15 121.3(4) . . ?
C6 C14 C12 120.9(4) . . ?
C6 C14 H14 119.6 . . ?
C12 C14 H14 119.6 . . ?
C13 C15 C11 120.9(4) . . ?
C22 C15 C11 120.1(4) . . ?
C22 C15 C13 119.0(4) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C21 120.0(4) . . ?
C21 C16 H16 120.0 . . ?
C8 C17 H17 119.4 . . ?
C33 C17 C8 121.1(5) . . ?
C33 C17 H17 119.4 . . ?
N6 C18 H18 117.9 . . ?
N6 C18 C25 124.2(5) . . ?
C25 C18 H18 117.9 . . ?
C7 C19 H19 119.6 . . ?
C7 C19 C22 120.9(5) . . ?
C22 C19 H19 119.6 . . ?
C10 C20 H20 119.9 . . ?
C10 C20 C26 120.1(6) . . ?
C26 C20 H20 119.9 . . ?
N6 C21 C16 124.6(5) . . ?
N6 C21 H21 117.7 . . ?
C16 C21 H21 117.7 . . ?
C15 C22 C19 121.9(5) . . ?
C15 C22 H22 119.1 . . ?
C19 C22 H22 119.1 . . ?
C31 C23 C27 120.4(7) . . ?
C34 C23 C27 120.8(6) . . ?
C34 C23 C31 118.8(7) . . ?
C26 C24 H24 119.6 . . ?
C26 C24 C29 120.8(6) . . ?
C29 C24 H24 119.6 . . ?
C11 C25 H25 120.2 . . ?
C18 C25 C11 119.5(5) . . ?
C18 C25 H25 120.2 . . ?
C20 C26 H26 120.1 . . ?
C24 C26 C20 119.9(6) . . ?
C24 C26 H26 120.1 . . ?
S1 C27 H27A 108.5 . . ?
S1 C27 H27B 108.5 . . ?
C23 C27 S1 114.9(4) . . ?
C23 C27 H27A 108.5 . . ?
C23 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C10 C28 H28 120.0 . . ?
C29 C28 C10 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.4(7) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C13 C30 H30 119.7 . . ?
C36 C30 C13 120.6(5) . . ?
C36 C30 H30 119.7 . . ?
C23 C31 H31 119.1 . . ?
C35 C31 C23 121.7(8) . . ?
C35 C31 H31 119.1 . . ?
C35 C32 H32 120.3 . . ?
C35 C32 C37 119.4(8) . . ?
C37 C32 H32 120.3 . . ?
C17 C33 H33 119.4 . . ?
C17 C33 C36 121.3(5) . . ?
C36 C33 H33 119.4 . . ?
C23 C34 H34 119.5 . . ?
C23 C34 C37 121.1(7) . . ?
C37 C34 H34 119.5 . . ?
C31 C35 C32 120.2(8) . . ?
C31 C35 H35 119.9 . . ?
C32 C35 H35 119.9 . . ?
C30 C36 C33 119.7(6) . . ?
C30 C36 H36 120.2 . . ?
C33 C36 H36 120.2 . . ?
C32 C37 C34 118.8(8) . . ?
C32 C37 H37 120.6 . . ?
C34 C37 H37 120.6 . . ?

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
Fe1 N1 C3 C9 -177.2(4) 1_655 . . . ?
Fe1 N1 C12 C14 177.8(4) 1_655 . . . ?
Fe1 N6 C18 C25 176.1(5) . . . . ?
Fe1 N6 C21 C16 -175.8(4) . . . . ?
S1 C10 C20 C26 -177.2(5) . . . . ?
S1 C10 C28 C29 177.6(6) . . . . ?
N1 C3 C9 C6 0.1(8) . . . . ?
N1 C12 C14 C6 -1.2(8) . . . . ?
N6 C18 C25 C11 -1.9(11) . . . . ?
C3 N1 C12 C14 1.3(7) . . . . ?
C6 C7 C8 C13 174.8(4) . . . . ?
C6 C7 C8 C17 -6.4(7) . . . . ?
C6 C7 C19 C22 -174.6(5) . . . . ?
C7 C6 C9 C3 -177.6(5) . . . . ?
C7 C6 C14 C12 178.1(4) . . . . ?
C7 C8 C13 C15 0.0(7) . . . . ?
C7 C8 C13 C30 -179.8(5) . . . . ?
C7 C8 C17 C33 -178.7(6) . . . . ?
C7 C19 C22 C15 -0.5(9) . . . . ?
C8 C7 C19 C22 2.9(8) . . . . ?
C8 C13 C15 C11 -176.4(4) . . . . ?
C8 C13 C15 C22 2.3(7) . . . . ?
C8 C13 C30 C36 -1.0(9) . . . . ?
C8 C17 C33 C36 -1.9(12) . . . . ?
C9 C6 C7 C8 -48.7(7) . . . . ?
C9 C6 C7 C19 128.7(5) . . . . ?
C9 C6 C14 C12 0.5(7) . . . . ?
C10 S1 C27 C23 71.8(5) . . . . ?
C10 C20 C26 C24 0.7(10) . . . . ?
C10 C28 C29 C24 -1.4(13) . . . . ?
C11 C15 C22 C19 176.6(5) . . . . ?
C11 C16 C21 N6 1.4(9) . . . . ?
C12 N1 C3 C9 -0.7(7) . . . . ?
C13 C8 C17 C33 0.1(9) . . . . ?
C13 C15 C22 C19 -2.0(8) . . . . ?
C13 C30 C36 C33 -0.8(11) . . . . ?
C14 C6 C7 C8 133.9(5) . . . . ?
C14 C6 C7 C19 -48.7(6) . . . . ?
C14 C6 C9 C3 0.0(7) . . . . ?
C15 C11 C16 C21 -179.7(5) . . . . ?
C15 C11 C25 C18 -180.0(6) . . . . ?
C15 C13 C30 C36 179.2(6) . . . . ?
C16 C11 C15 C13 -90.7(6) . . . . ?
C16 C11 C15 C22 90.6(7) . . . . ?
C16 C11 C25 C18 4.3(9) . . . . ?
C17 C8 C13 C15 -178.8(5) . . . . ?
C17 C8 C13 C30 1.3(7) . . . . ?
C17 C33 C36 C30 2.2(13) . . . . ?
C18 N6 C21 C16 1.2(8) . . . . ?
C19 C7 C8 C13 -2.5(7) . . . . ?
C19 C7 C8 C17 176.2(5) . . . . ?
C20 C10 C28 C29 1.6(11) . . . . ?
C21 N6 C18 C25 -0.9(9) . . . . ?
C23 C31 C35 C32 1.4(11) . . . . ?
C23 C34 C37 C32 0.8(10) . . . . ?
C25 C11 C15 C13 93.9(7) . . . . ?
C25 C11 C15 C22 -84.8(7) . . . . ?
C25 C11 C16 C21 -4.1(8) . . . . ?
C26 C24 C29 C28 0.8(13) . . . . ?
C27 S1 C10 C20 -102.9(5) . . . . ?
C27 S1 C10 C28 81.2(6) . . . . ?
C27 C23 C31 C35 -179.0(6) . . . . ?
C27 C23 C34 C37 177.9(6) . . . . ?
C28 C10 C20 C26 -1.2(9) . . . . ?
C29 C24 C26 C20 -0.4(11) . . . . ?
C30 C13 C15 C11 3.4(7) . . . . ?
C30 C13 C15 C22 -177.9(5) . . . . ?
C31 C23 C27 S1 -99.8(7) . . . . ?
C31 C23 C34 C37 -0.6(10) . . . . ?
C34 C23 C27 S1 81.7(7) . . . . ?
C34 C23 C31 C35 -0.5(10) . . . . ?
C35 C32 C37 C34 0.2(11) . . . . ?
C37 C32 C35 C31 -1.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_120m
_database_code_depnum_ccdc_archive 'CCDC 2518029'
loop_
_audit_author_name
_audit_author_address
'kaiping xie'
;Huizhou University
China
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-01 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 Fe N6, C13 H12 S'
_chemical_formula_sum            'C37 H26 Ag2 Fe N6 S'
_chemical_formula_weight         858.29
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.6754(12)
_cell_length_b                   10.4498(7)
_cell_length_c                   20.8485(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.335(3)
_cell_angle_gamma                90
_cell_volume                     3412.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.162
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1028 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.9364.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65581
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5481
_reflns_number_total             7832
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.048
_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)+(0.0043P)²+4.6789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0891
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.09929(2) 0.70243(3) 0.40017(2) 0.02666(9) Uani 1 1 d . . . . .
Ag2 Ag 0.09468(2) 0.27977(3) 0.65718(2) 0.02709(9) Uani 1 1 d . . . . .
Fe1 Fe 0.10218(3) 0.20187(4) 0.40856(2) 0.00990(11) Uani 1 1 d . . . . .
S1 S 0.45120(7) 0.92112(10) 0.23524(6) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.96618(18) 0.2012(3) 0.41261(13) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.10576(18) 0.3970(3) 0.40064(14) 0.0213(7) Uani 1 1 d . . . . .
N3 N 0.09661(19) 0.1929(3) 0.31059(16) 0.0220(7) Uani 1 1 d . . . . .
N4 N 0.10380(18) 0.0076(3) 0.41348(14) 0.0200(7) Uani 1 1 d . . . . .
N5 N 0.10668(18) 0.2245(3) 0.50641(16) 0.0201(7) Uani 1 1 d . . . . .
N6 N 0.23766(19) 0.1924(3) 0.41156(13) 0.0188(7) Uani 1 1 d . . . . .
C1 C 0.1042(2) -0.1010(4) 0.41008(18) 0.0235(9) Uani 1 1 d . . . . .
C2 C 0.1041(2) 0.5062(4) 0.39860(19) 0.0241(9) Uani 1 1 d . . . . .
C3 C 0.9201(2) 0.3073(3) 0.42222(19) 0.0259(9) Uani 1 1 d . . . . .
H3 H 0.9494 0.3868 0.4247 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1018(2) 0.2480(3) 0.5600(2) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.0945(2) 0.1994(4) 0.2557(2) 0.0282(9) Uani 1 1 d . . . . .
C6 C 0.7876(2) 0.1947(3) 0.42642(16) 0.0183(8) Uani 1 1 d . . . . .
C7 C 0.6934(2) 0.1886(3) 0.43065(17) 0.0200(8) Uani 1 1 d . . . . .
C8 C 0.6484(2) 0.2570(3) 0.47843(17) 0.0218(8) Uani 1 1 d . . . . .
C9 C 0.8327(2) 0.3080(3) 0.42868(19) 0.0256(9) Uani 1 1 d . . . . .
H9 H 0.8036 0.3866 0.4347 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3965(2) 1.0457(4) 0.19277(19) 0.0260(9) Uani 1 1 d . . . . .
C11 C 0.4170(2) 0.1859(3) 0.42285(18) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.9209(2) 0.0920(3) 0.4101(2) 0.0271(9) Uani 1 1 d . . . . .
H12 H 0.9507 0.0143 0.4036 0.032 Uiso 1 1 calc R U . . .
C13 C 0.5573(2) 0.2552(3) 0.47702(18) 0.0217(8) Uani 1 1 d . . . . .
C14 C 0.8344(2) 0.0859(3) 0.4165(2) 0.0289(9) Uani 1 1 d . . . . .
H14 H 0.8065 0.0053 0.4140 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5125(2) 0.1838(3) 0.42761(18) 0.0223(8) Uani 1 1 d . . . . .
C16 C 0.3676(2) 0.1061(4) 0.4582(2) 0.0303(10) Uani 1 1 d . . . . .
H16 H 0.3938 0.0465 0.4873 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6911(3) 0.3277(4) 0.52860(19) 0.0331(10) Uani 1 1 d . . . . .
H17 H 0.7518 0.3279 0.5316 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2854(3) 0.2670(4) 0.3754(2) 0.0318(10) Uani 1 1 d . . . . .
H18 H 0.2575 0.3238 0.3458 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6466(2) 0.1171(4) 0.38629(19) 0.0281(9) Uani 1 1 d . . . . .
H19 H 0.6758 0.0677 0.3558 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3478(3) 1.0202(4) 0.1378(2) 0.0328(10) Uani 1 1 d . . . . .
H20 H 0.3417 0.9345 0.1231 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2796(2) 0.1129(4) 0.45133(18) 0.0280(9) Uani 1 1 d . . . . .
H21 H 0.2470 0.0572 0.4767 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5572(3) 0.1153(4) 0.3849(2) 0.0318(10) Uani 1 1 d . . . . .
H22 H 0.5272 0.0652 0.3533 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2976(3) 0.8243(4) 0.27944(19) 0.0333(10) Uani 1 1 d . . . . .
C24 C 0.3175(3) 1.2428(4) 0.1243(2) 0.0386(11) Uani 1 1 d . . . . .
H24 H 0.2910 1.3106 0.1006 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3727(3) 0.2657(4) 0.3791(2) 0.0379(11) Uani 1 1 d . . . . .
H25 H 0.4036 0.3195 0.3515 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3078(3) 1.1188(4) 0.1038(2) 0.0369(11) Uani 1 1 d . . . . .
H26 H 0.2737 1.1004 0.0662 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3803(3) 0.8899(4) 0.3006(2) 0.0380(11) Uani 1 1 d . . . . .
H27A H 0.4107 0.8357 0.3331 0.046 Uiso 1 1 calc R U . . .
H27B H 0.3666 0.9722 0.3215 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4059(3) 1.1712(4) 0.2134(2) 0.0400(11) Uani 1 1 d . . . . .
H28 H 0.4402 1.1901 0.2509 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3654(3) 1.2689(4) 0.1793(3) 0.0481(13) Uani 1 1 d . . . . .
H29 H 0.3709 1.3546 0.1941 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5138(3) 0.3268(4) 0.52274(19) 0.0350(10) Uani 1 1 d . . . . .
H30 H 0.4532 0.3273 0.5213 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2230(3) 0.8924(5) 0.2685(2) 0.0435(12) Uani 1 1 d . . . . .
H31 H 0.2236 0.9828 0.2733 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1453(3) 0.7009(6) 0.2448(2) 0.0547(15) Uani 1 1 d . . . . .
H32 H 0.0929 0.6589 0.2342 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6476(3) 0.3940(5) 0.5718(2) 0.0485(13) Uani 1 1 d . . . . .
H33 H 0.6779 0.4405 0.6046 0.058 Uiso 1 1 calc R U . . .
C34 C 0.2948(3) 0.6930(4) 0.2717(2) 0.0418(11) Uani 1 1 d . . . . .
H34 H 0.3456 0.6443 0.2783 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1478(3) 0.8318(6) 0.2507(2) 0.0550(14) Uani 1 1 d . . . . .
H35 H 0.0974 0.8806 0.2425 0.066 Uiso 1 1 calc R U . . .
C36 C 0.5577(3) 0.3957(5) 0.5693(2) 0.0519(14) Uani 1 1 d . . . . .
H36 H 0.5277 0.4443 0.5996 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2187(3) 0.6310(5) 0.2543(2) 0.0541(14) Uani 1 1 d . . . . .
H37 H 0.2176 0.5407 0.2491 0.065 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
Ag1 Ag2 3.2269(5) 3_566 ?
Ag1 C1 2.065(4) 1_565 ?
Ag1 C2 2.052(4) . ?
Ag2 Ag1 3.2269(5) 3_566 ?
Ag2 C4 2.061(4) . ?
Ag2 C5 2.066(5) 4_566 ?
Fe1 N1 2.137(3) 1_455 ?
Fe1 N2 2.047(3) . ?
Fe1 N3 2.043(3) . ?
Fe1 N4 2.033(3) . ?
Fe1 N5 2.052(3) . ?
Fe1 N6 2.124(3) . ?
S1 C10 1.776(4) . ?
S1 C27 1.823(5) . ?
N1 Fe1 2.137(3) 1_655 ?
N1 C3 1.343(4) . ?
N1 C12 1.344(4) . ?
N2 C2 1.143(5) . ?
N3 C5 1.145(5) . ?
N4 C1 1.138(5) . ?
N5 C4 1.149(5) . ?
N6 C18 1.335(5) . ?
N6 C21 1.328(5) . ?
C1 Ag1 2.065(4) 1_545 ?
C3 H3 0.9500 . ?
C3 C9 1.383(5) . ?
C5 Ag2 2.066(5) 4_565 ?
C6 C7 1.485(5) . ?
C6 C9 1.378(5) . ?
C6 C14 1.374(5) . ?
C7 C8 1.434(5) . ?
C7 C19 1.377(5) . ?
C8 C13 1.428(5) . ?
C8 C17 1.425(5) . ?
C9 H9 0.9500 . ?
C10 C20 1.376(5) . ?
C10 C28 1.387(5) . ?
C11 C15 1.496(5) . ?
C11 C16 1.373(5) . ?
C11 C25 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C14 1.368(5) . ?
C13 C15 1.433(5) . ?
C13 C30 1.409(5) . ?
C14 H14 0.9500 . ?
C15 C22 1.360(5) . ?
C16 H16 0.9500 . ?
C16 C21 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C33 1.346(6) . ?
C18 H18 0.9500 . ?
C18 C25 1.366(6) . ?
C19 H19 0.9500 . ?
C19 C22 1.400(5) . ?
C20 H20 0.9500 . ?
C20 C26 1.386(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C27 1.517(6) . ?
C23 C31 1.379(6) . ?
C23 C34 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C26 1.372(6) . ?
C24 C29 1.373(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C36 1.371(6) . ?
C31 H31 0.9500 . ?
C31 C35 1.376(7) . ?
C32 H32 0.9500 . ?
C32 C35 1.374(8) . ?
C32 C37 1.369(7) . ?
C33 H33 0.9500 . ?
C33 C36 1.408(6) . ?
C34 H34 0.9500 . ?
C34 C37 1.393(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Ag2 90.59(10) 1_565 3_566 ?
C2 Ag1 Ag2 94.94(10) . 3_566 ?
C2 Ag1 C1 173.72(14) . 1_565 ?
C4 Ag2 Ag1 74.49(10) . 3_566 ?
C4 Ag2 C5 175.61(15) . 4_566 ?
C5 Ag2 Ag1 108.83(11) 4_566 3_566 ?
N2 Fe1 N1 92.14(11) . 1_455 ?
N2 Fe1 N5 88.03(12) . . ?
N2 Fe1 N6 91.04(11) . . ?
N3 Fe1 N1 92.14(11) . 1_455 ?
N3 Fe1 N2 88.02(12) . . ?
N3 Fe1 N5 176.01(12) . . ?
N3 Fe1 N6 91.67(11) . . ?
N4 Fe1 N1 90.29(11) . 1_455 ?
N4 Fe1 N2 177.07(12) . . ?
N4 Fe1 N3 90.25(12) . . ?
N4 Fe1 N5 93.72(12) . . ?
N4 Fe1 N6 86.65(11) . . ?
N5 Fe1 N1 87.42(11) . 1_455 ?
N5 Fe1 N6 88.99(11) . . ?
N6 Fe1 N1 175.12(11) . 1_455 ?
C10 S1 C27 101.9(2) . . ?
C3 N1 Fe1 123.1(2) . 1_655 ?
C3 N1 C12 114.9(3) . . ?
C12 N1 Fe1 121.9(2) . 1_655 ?
C2 N2 Fe1 176.1(3) . . ?
C5 N3 Fe1 173.9(3) . . ?
C1 N4 Fe1 173.5(3) . . ?
C4 N5 Fe1 171.8(3) . . ?
C18 N6 Fe1 122.6(2) . . ?
C21 N6 Fe1 121.1(2) . . ?
C21 N6 C18 116.3(3) . . ?
N4 C1 Ag1 176.8(3) . 1_545 ?
N2 C2 Ag1 176.8(4) . . ?
N1 C3 H3 118.0 . . ?
N1 C3 C9 124.0(3) . . ?
C9 C3 H3 118.0 . . ?
N5 C4 Ag2 176.8(3) . . ?
N3 C5 Ag2 176.8(4) . 4_565 ?
C9 C6 C7 123.0(3) . . ?
C14 C6 C7 120.8(3) . . ?
C14 C6 C9 116.1(3) . . ?
C8 C7 C6 122.5(3) . . ?
C19 C7 C6 119.2(3) . . ?
C19 C7 C8 118.3(3) . . ?
C13 C8 C7 119.9(3) . . ?
C17 C8 C7 122.6(3) . . ?
C17 C8 C13 117.5(3) . . ?
C3 C9 H9 120.0 . . ?
C6 C9 C3 120.1(3) . . ?
C6 C9 H9 120.0 . . ?
C20 C10 S1 120.9(3) . . ?
C20 C10 C28 119.4(4) . . ?
C28 C10 S1 119.7(3) . . ?
C16 C11 C15 122.6(3) . . ?
C16 C11 C25 115.9(3) . . ?
C25 C11 C15 121.4(3) . . ?
N1 C12 H12 118.0 . . ?
N1 C12 C14 124.1(3) . . ?
C14 C12 H12 118.0 . . ?
C8 C13 C15 118.8(3) . . ?
C30 C13 C8 119.3(3) . . ?
C30 C13 C15 121.8(3) . . ?
C6 C14 H14 119.6 . . ?
C12 C14 C6 120.9(3) . . ?
C12 C14 H14 119.6 . . ?
C13 C15 C11 119.9(3) . . ?
C22 C15 C11 120.4(3) . . ?
C22 C15 C13 119.7(3) . . ?
C11 C16 H16 120.2 . . ?
C11 C16 C21 119.6(4) . . ?
C21 C16 H16 120.2 . . ?
C8 C17 H17 119.2 . . ?
C33 C17 C8 121.5(4) . . ?
C33 C17 H17 119.2 . . ?
N6 C18 H18 118.5 . . ?
N6 C18 C25 123.1(4) . . ?
C25 C18 H18 118.5 . . ?
C7 C19 H19 119.1 . . ?
C7 C19 C22 121.8(4) . . ?
C22 C19 H19 119.1 . . ?
C10 C20 H20 119.8 . . ?
C10 C20 C26 120.4(4) . . ?
C26 C20 H20 119.8 . . ?
N6 C21 C16 124.3(4) . . ?
N6 C21 H21 117.8 . . ?
C16 C21 H21 117.8 . . ?
C15 C22 C19 121.4(4) . . ?
C15 C22 H22 119.3 . . ?
C19 C22 H22 119.3 . . ?
C31 C23 C27 121.6(4) . . ?
C31 C23 C34 118.1(4) . . ?
C34 C23 C27 120.4(4) . . ?
C26 C24 H24 120.1 . . ?
C26 C24 C29 119.8(4) . . ?
C29 C24 H24 120.1 . . ?
C11 C25 H25 119.6 . . ?
C18 C25 C11 120.8(4) . . ?
C18 C25 H25 119.6 . . ?
C20 C26 H26 120.0 . . ?
C24 C26 C20 120.1(4) . . ?
C24 C26 H26 120.0 . . ?
S1 C27 H27A 108.8 . . ?
S1 C27 H27B 108.8 . . ?
C23 C27 S1 113.8(3) . . ?
C23 C27 H27A 108.8 . . ?
C23 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C10 C28 H28 120.1 . . ?
C29 C28 C10 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C13 C30 H30 119.5 . . ?
C36 C30 C13 121.1(4) . . ?
C36 C30 H30 119.5 . . ?
C23 C31 H31 119.4 . . ?
C35 C31 C23 121.2(5) . . ?
C35 C31 H31 119.4 . . ?
C35 C32 H32 120.1 . . ?
C37 C32 H32 120.1 . . ?
C37 C32 C35 119.9(5) . . ?
C17 C33 H33 119.5 . . ?
C17 C33 C36 121.0(4) . . ?
C36 C33 H33 119.5 . . ?
C23 C34 H34 119.5 . . ?
C23 C34 C37 121.0(5) . . ?
C37 C34 H34 119.5 . . ?
C31 C35 H35 119.9 . . ?
C32 C35 C31 120.2(5) . . ?
C32 C35 H35 119.9 . . ?
C30 C36 C33 119.5(4) . . ?
C30 C36 H36 120.3 . . ?
C33 C36 H36 120.3 . . ?
C32 C37 C34 119.7(5) . . ?
C32 C37 H37 120.2 . . ?
C34 C37 H37 120.2 . . ?

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
Fe1 N1 C3 C9 -176.1(3) 1_655 . . . ?
Fe1 N1 C12 C14 175.8(3) 1_655 . . . ?
Fe1 N6 C18 C25 177.0(3) . . . . ?
Fe1 N6 C21 C16 -176.6(3) . . . . ?
S1 C10 C20 C26 -177.7(3) . . . . ?
S1 C10 C28 C29 178.1(4) . . . . ?
N1 C3 C9 C6 1.1(6) . . . . ?
N1 C12 C14 C6 -0.3(7) . . . . ?
N6 C18 C25 C11 -1.4(7) . . . . ?
C3 N1 C12 C14 0.2(6) . . . . ?
C6 C7 C8 C13 175.1(3) . . . . ?
C6 C7 C8 C17 -5.2(5) . . . . ?
C6 C7 C19 C22 -175.1(4) . . . . ?
C7 C6 C9 C3 -177.7(4) . . . . ?
C7 C6 C14 C12 177.5(4) . . . . ?
C7 C8 C13 C15 0.4(5) . . . . ?
C7 C8 C13 C30 -177.6(3) . . . . ?
C7 C8 C17 C33 178.1(4) . . . . ?
C7 C19 C22 C15 -0.4(6) . . . . ?
C8 C7 C19 C22 3.3(6) . . . . ?
C8 C13 C15 C11 -176.7(3) . . . . ?
C8 C13 C15 C22 2.6(5) . . . . ?
C8 C13 C30 C36 -1.4(6) . . . . ?
C8 C17 C33 C36 0.3(8) . . . . ?
C9 C6 C7 C8 -47.3(5) . . . . ?
C9 C6 C7 C19 131.1(4) . . . . ?
C9 C6 C14 C12 0.7(6) . . . . ?
C10 S1 C27 C23 71.3(3) . . . . ?
C10 C20 C26 C24 0.9(7) . . . . ?
C10 C28 C29 C24 -1.5(8) . . . . ?
C11 C15 C22 C19 176.7(4) . . . . ?
C11 C16 C21 N6 0.6(6) . . . . ?
C12 N1 C3 C9 -0.6(6) . . . . ?
C13 C8 C17 C33 -2.2(6) . . . . ?
C13 C15 C22 C19 -2.7(6) . . . . ?
C13 C30 C36 C33 -0.6(8) . . . . ?
C14 C6 C7 C8 136.2(4) . . . . ?
C14 C6 C7 C19 -45.4(5) . . . . ?
C14 C6 C9 C3 -1.1(6) . . . . ?
C15 C11 C16 C21 -179.8(4) . . . . ?
C15 C11 C25 C18 -179.7(4) . . . . ?
C15 C13 C30 C36 -179.3(4) . . . . ?
C16 C11 C15 C13 -84.6(5) . . . . ?
C16 C11 C15 C22 96.1(5) . . . . ?
C16 C11 C25 C18 3.6(6) . . . . ?
C17 C8 C13 C15 -179.3(3) . . . . ?
C17 C8 C13 C30 2.8(5) . . . . ?
C17 C33 C36 C30 1.2(8) . . . . ?
C18 N6 C21 C16 1.7(6) . . . . ?
C19 C7 C8 C13 -3.3(5) . . . . ?
C19 C7 C8 C17 176.4(4) . . . . ?
C20 C10 C28 C29 1.1(7) . . . . ?
C21 N6 C18 C25 -1.3(6) . . . . ?
C23 C31 C35 C32 1.4(7) . . . . ?
C23 C34 C37 C32 -0.1(7) . . . . ?
C25 C11 C15 C13 98.9(5) . . . . ?
C25 C11 C15 C22 -80.4(5) . . . . ?
C25 C11 C16 C21 -3.2(6) . . . . ?
C26 C24 C29 C28 1.6(8) . . . . ?
C27 S1 C10 C20 -100.2(4) . . . . ?
C27 S1 C10 C28 82.9(4) . . . . ?
C27 C23 C31 C35 -178.5(4) . . . . ?
C27 C23 C34 C37 177.9(4) . . . . ?
C28 C10 C20 C26 -0.8(6) . . . . ?
C29 C24 C26 C20 -1.3(7) . . . . ?
C30 C13 C15 C11 1.2(6) . . . . ?
C30 C13 C15 C22 -179.5(4) . . . . ?
C31 C23 C27 S1 -98.2(4) . . . . ?
C31 C23 C34 C37 -1.0(6) . . . . ?
C34 C23 C27 S1 83.0(4) . . . . ?
C34 C23 C31 C35 0.3(6) . . . . ?
C35 C32 C37 C34 1.8(7) . . . . ?
C37 C32 C35 C31 -2.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
