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

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

data_120K
_database_code_depnum_ccdc_archive 'CCDC 2220090'
loop_
_audit_author_name
_audit_author_address
A
;Dianlian University of Technology
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 Ag2 Fe N8, 2(C2 H6 O)'
_chemical_formula_sum            'C80 H64 Ag2 Fe N8 O2'
_chemical_formula_weight         1440.98
_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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.130(5)
_cell_length_b                   10.3560(14)
_cell_length_c                   20.601(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.842(5)
_cell_angle_gamma                90
_cell_volume                     6378.2(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.985
_cell_measurement_theta_min      2.519
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1244 before and 0.0806 after correction.
The Ratio of minimum to maximum transmission is 0.8183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5593
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4496
_reflns_number_total             5593
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.634
_refine_diff_density_min         -3.546
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2059
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.572(3)
 0.428(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C29(H29), C30(H30), C31(H31), C33(H33),
 C37(H37), C38(H38), C40(H40)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.500000 0.500000 1.000000 0.0247(2) Uani 1 2 d S . P . .
Ag2 Ag 0.500000 0.96641(6) 0.750000 0.0270(2) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.46682(9) 0.750000 0.0112(3) Uani 1 2 d S T P . .
N1 N 0.50266(15) 0.4676(4) 0.8468(3) 0.0192(10) Uani 1 1 d . . . . .
N2 N 0.15421(19) -0.4452(6) 0.7477(3) 0.0386(14) Uani 1 1 d . . . . .
N3 N 0.500000 0.6577(6) 0.750000 0.0161(13) Uani 1 2 d S T P . .
N4 N 0.43246(15) 0.4636(4) 0.7004(3) 0.0166(10) Uani 1 1 d . . . . .
N5 N 0.500000 1.2757(7) 0.750000 0.0204(15) Uani 1 2 d S T P . .
C1 C 0.500000 0.7680(8) 0.750000 0.0188(16) Uani 1 2 d S T P . .
C2 C 0.1182(2) -0.3666(7) 0.7224(4) 0.0381(17) Uani 1 1 d . . . . .
H2 H 0.093127 -0.395946 0.726502 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1245(2) 0.4802(6) 0.4251(4) 0.0346(16) Uani 1 1 d . . . . .
H3 H 0.131527 0.397340 0.413655 0.042 Uiso 1 1 calc R U . . .
C4 C 0.40929(19) 0.5333(5) 0.7254(3) 0.0198(12) Uani 1 1 d . . . . .
H4 H 0.425219 0.592648 0.764611 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5028(2) 0.4743(6) 0.9026(4) 0.0345(16) Uani 1 1 d . . . . .
C6 C 0.11850(19) 0.4956(6) 0.4875(4) 0.0268(14) Uani 1 1 d . . . . .
C7 C 0.03776(19) 0.3584(6) 0.4821(4) 0.0336(15) Uani 1 1 d . . . . .
H7 H 0.033442 0.371696 0.433453 0.040 Uiso 1 1 calc R U . . .
C8 C 0.12129(18) 0.3816(5) 0.5343(3) 0.0220(13) Uani 1 1 d . . . . .
C10 C 0.40831(18) 0.3865(6) 0.6419(3) 0.0210(12) Uani 1 1 d . . . . .
H10 H 0.423543 0.339489 0.621289 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1891(2) 0.0107(6) 0.6924(4) 0.0286(14) Uani 1 1 d . . . . .
H11 H 0.214045 -0.017727 0.737130 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3643(2) 0.5235(5) 0.6977(3) 0.0236(14) Uani 1 1 d . . . . .
H12 H 0.349716 0.575171 0.717728 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1063(2) 0.7202(7) 0.4584(4) 0.0447(19) Uani 1 1 d . . . . .
H13 H 0.100765 0.804499 0.470333 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1172(2) -0.0259(5) 0.5899(4) 0.0255(14) Uani 1 1 d . . . . .
H14 H 0.091408 -0.078463 0.564093 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2187(2) 0.4685(6) 0.5973(4) 0.0265(14) Uani 1 1 d . . . . .
H15 H 0.199301 0.532924 0.598773 0.032 Uiso 1 1 calc R U . . .
C16 C 0.15775(19) 0.3035(5) 0.5668(3) 0.0250(13) Uani 1 1 d . . . . .
C17 C 0.0010(2) 0.3367(6) 0.4927(5) 0.045(2) Uani 1 1 d . . . . .
H17 H -0.028198 0.332786 0.451363 0.055 Uiso 1 1 calc R U . . .
C18 C 0.27533(19) 0.2836(6) 0.5923(3) 0.0246(14) Uani 1 1 d . . . . .
H18 H 0.294410 0.219918 0.589307 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0492(3) 0.3253(6) 0.6240(5) 0.0443(18) Uani 1 1 d . . . . .
H19 H 0.053093 0.315421 0.672625 0.053 Uiso 1 1 calc R U . . .
C20 C 0.20251(19) 0.3431(6) 0.5771(3) 0.0231(13) Uani 1 1 d . . . . .
C21 C 0.36287(19) 0.3724(6) 0.6106(3) 0.0242(13) Uani 1 1 d . . . . .
H21 H 0.347450 0.317580 0.568864 0.029 Uiso 1 1 calc R U . . .
C22 C 0.11857(19) 0.0927(6) 0.5605(3) 0.0273(14) Uani 1 1 d . . . . .
H22 H 0.094228 0.118842 0.514514 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1204(2) 0.5835(7) 0.3805(4) 0.0405(17) Uani 1 1 d . . . . .
H23 H 0.123564 0.571282 0.337509 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2621(2) 0.5026(6) 0.6153(4) 0.0258(13) Uani 1 1 d . . . . .
H24 H 0.272072 0.589029 0.628663 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0072(3) 0.3209(7) 0.5640(5) 0.051(2) Uani 1 1 d . . . . .
H25 H -0.017920 0.306872 0.571178 0.062 Uiso 1 1 calc R U . . .
C26 C 0.15549(19) 0.1753(6) 0.5978(3) 0.0247(13) Uani 1 1 d . . . . .
C27 C 0.0861(2) 0.3443(6) 0.6136(4) 0.0339(15) Uani 1 1 d . . . . .
H27 H 0.115240 0.346140 0.655360 0.041 Uiso 1 1 calc R U . . .
C28 C 0.29129(18) 0.4083(6) 0.6138(3) 0.0220(12) Uani 1 1 d . . . . .
C29 C 0.1152(2) -0.2458(7) 0.6907(3) 0.0318(15) Uani 1 1 d . . . . .
H29 H 0.088596 -0.196022 0.672719 0.038 Uiso 1 1 calc R U . . .
C30 C 0.19013(19) 0.1317(6) 0.6649(3) 0.0270(14) Uani 1 1 d . . . . .
H30 H 0.215076 0.186396 0.692538 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1087(2) 0.6186(6) 0.5026(4) 0.0349(16) Uani 1 1 d . . . . .
H31 H 0.103620 0.632135 0.543518 0.042 Uiso 1 1 calc R U . . .
C32 C 0.33928(18) 0.4374(6) 0.6395(3) 0.0207(12) Uani 1 1 d . . . . .
C33 C 0.1885(2) -0.2805(6) 0.7107(4) 0.0387(17) Uani 1 1 d . . . . .
H33 H 0.214150 -0.254195 0.707294 0.046 Uiso 1 1 calc R U . . .
C34 C 0.500000 1.1656(8) 0.750000 0.0229(17) Uani 1 2 d S T P . .
C35 C 0.1515(2) -0.2000(6) 0.6858(3) 0.0298(15) Uani 1 1 d . . . . .
C36 C 0.1521(2) -0.0709(6) 0.6555(3) 0.0255(13) Uani 1 1 d . . . . .
C37 C 0.1877(2) -0.3995(7) 0.7406(4) 0.0407(17) Uani 1 1 d . . . . .
H37 H 0.213496 -0.452374 0.757310 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1118(2) 0.7030(7) 0.3976(4) 0.0384(17) Uani 1 1 d . . . . .
H38 H 0.109611 0.774666 0.367244 0.046 Uiso 1 1 calc R U . . .
C40 C 0.23208(19) 0.2504(6) 0.5752(3) 0.0272(13) Uani 1 1 d . . . . .
H40 H 0.222254 0.163829 0.562070 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0811(2) 0.3608(6) 0.5426(4) 0.0275(14) Uani 1 1 d . . . . .
O1 O 0.2122(2) -0.6715(5) 0.8324(3) 0.0615(16) Uani 1 1 d . . . . .
H1 H 0.187487 -0.635042 0.806314 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2805(2) -0.6439(7) 0.9459(4) 0.0476(19) Uani 1 1 d . . . . .
H9A H 0.293835 -0.600444 0.918890 0.071 Uiso 1 1 calc R U . . .
H9B H 0.286845 -0.736637 0.948580 0.071 Uiso 1 1 calc R U . . .
H9C H 0.293372 -0.608401 0.996096 0.071 Uiso 1 1 calc R U . . .
C39 C 0.2318(2) -0.6231(8) 0.9069(4) 0.051(2) Uani 1 1 d . . . . .
H39A H 0.218348 -0.667687 0.933838 0.062 Uiso 1 1 calc R U . . .
H39B H 0.225430 -0.529683 0.905837 0.062 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 C5 2.072(8) 5_667 ?
Ag1 C5 2.072(8) . ?
Ag2 C1 2.055(8) . ?
Ag2 C34 2.063(8) . ?
Fe1 N1 1.953(5) . ?
Fe1 N1 1.953(5) 2_656 ?
Fe1 N3 1.977(7) . ?
Fe1 N4 2.022(4) . ?
Fe1 N4 2.022(4) 2_656 ?
Fe1 N5 1.980(7) 1_545 ?
N1 C5 1.148(9) . ?
N2 C2 1.351(9) . ?
N2 C37 1.308(9) . ?
N3 C1 1.142(11) . ?
N4 C4 1.344(7) . ?
N4 C10 1.344(7) . ?
N5 C34 1.140(11) . ?
C2 H2 0.9500 . ?
C2 C29 1.392(10) . ?
C3 H3 0.9500 . ?
C3 C6 1.406(10) . ?
C3 C23 1.373(10) . ?
C4 H4 0.9500 . ?
C4 C12 1.359(8) . ?
C6 C8 1.498(8) . ?
C6 C31 1.390(9) . ?
C7 H7 0.9500 . ?
C7 C17 1.391(9) . ?
C7 C41 1.401(9) . ?
C8 C16 1.359(8) . ?
C8 C41 1.479(8) . ?
C10 H10 0.9500 . ?
C10 C21 1.370(8) . ?
C11 H11 0.9500 . ?
C11 C30 1.382(8) . ?
C11 C36 1.400(8) . ?
C12 H12 0.9500 . ?
C12 C32 1.405(8) . ?
C13 H13 0.9500 . ?
C13 C31 1.367(10) . ?
C13 C38 1.365(10) . ?
C14 H14 0.9500 . ?
C14 C22 1.379(9) . ?
C14 C36 1.383(9) . ?
C15 H15 0.9500 . ?
C15 C20 1.393(8) . ?
C15 C24 1.390(9) . ?
C16 C20 1.494(8) . ?
C16 C26 1.491(8) . ?
C17 H17 0.9500 . ?
C17 C25 1.388(10) . ?
C18 H18 0.9500 . ?
C18 C28 1.388(8) . ?
C18 C40 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C25 1.369(11) . ?
C19 C27 1.391(9) . ?
C20 C40 1.407(8) . ?
C21 H21 0.9500 . ?
C21 C32 1.384(8) . ?
C22 H22 0.9500 . ?
C22 C26 1.406(8) . ?
C23 H23 0.9500 . ?
C23 C38 1.357(10) . ?
C24 H24 0.9500 . ?
C24 C28 1.405(9) . ?
C25 H25 0.9500 . ?
C26 C30 1.392(8) . ?
C27 H27 0.9500 . ?
C27 C41 1.398(9) . ?
C28 C32 1.489(7) . ?
C29 H29 0.9500 . ?
C29 C35 1.375(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C35 1.389(9) . ?
C33 C37 1.385(9) . ?
C35 C36 1.480(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
O1 H1 0.8400 . ?
O1 C39 1.436(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C39 1.472(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

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
C5 Ag1 C5 180.0 5_667 . ?
C1 Ag2 C34 180.0 . . ?
N1 Fe1 N1 179.5(3) 2_656 . ?
N1 Fe1 N3 89.75(13) 2_656 . ?
N1 Fe1 N3 89.75(13) . . ?
N1 Fe1 N4 89.79(19) . . ?
N1 Fe1 N4 89.79(19) 2_656 2_656 ?
N1 Fe1 N4 90.22(19) . 2_656 ?
N1 Fe1 N4 90.22(19) 2_656 . ?
N1 Fe1 N5 90.25(13) 2_656 1_545 ?
N1 Fe1 N5 90.25(13) . 1_545 ?
N3 Fe1 N4 90.95(12) . 2_656 ?
N3 Fe1 N4 90.95(12) . . ?
N3 Fe1 N5 180.0 . 1_545 ?
N4 Fe1 N4 178.1(2) . 2_656 ?
N5 Fe1 N4 89.05(12) 1_545 . ?
N5 Fe1 N4 89.05(12) 1_545 2_656 ?
C5 N1 Fe1 176.1(5) . . ?
C37 N2 C2 114.8(6) . . ?
C1 N3 Fe1 180.0 . . ?
C4 N4 Fe1 122.4(4) . . ?
C4 N4 C10 116.2(5) . . ?
C10 N4 Fe1 121.3(4) . . ?
C34 N5 Fe1 180.0 . 1_565 ?
N3 C1 Ag2 180.0 . . ?
N2 C2 H2 117.6 . . ?
N2 C2 C29 124.8(6) . . ?
C29 C2 H2 117.6 . . ?
C6 C3 H3 119.6 . . ?
C23 C3 H3 119.6 . . ?
C23 C3 C6 120.7(7) . . ?
N4 C4 H4 118.2 . . ?
N4 C4 C12 123.6(5) . . ?
C12 C4 H4 118.2 . . ?
N1 C5 Ag1 175.3(6) . . ?
C3 C6 C8 120.4(6) . . ?
C31 C6 C3 117.8(6) . . ?
C31 C6 C8 121.8(6) . . ?
C17 C7 H7 119.8 . . ?
C17 C7 C41 120.5(7) . . ?
C41 C7 H7 119.8 . . ?
C16 C8 C6 123.0(5) . . ?
C16 C8 C41 122.4(5) . . ?
C41 C8 C6 114.5(5) . . ?
N4 C10 H10 118.3 . . ?
N4 C10 C21 123.4(5) . . ?
C21 C10 H10 118.3 . . ?
C30 C11 H11 119.4 . . ?
C30 C11 C36 121.2(6) . . ?
C36 C11 H11 119.4 . . ?
C4 C12 H12 119.9 . . ?
C4 C12 C32 120.3(5) . . ?
C32 C12 H12 119.9 . . ?
C31 C13 H13 119.4 . . ?
C38 C13 H13 119.4 . . ?
C38 C13 C31 121.3(7) . . ?
C22 C14 H14 118.9 . . ?
C22 C14 C36 122.2(6) . . ?
C36 C14 H14 118.9 . . ?
C20 C15 H15 118.9 . . ?
C24 C15 H15 118.9 . . ?
C24 C15 C20 122.3(6) . . ?
C8 C16 C20 122.5(5) . . ?
C8 C16 C26 121.1(5) . . ?
C26 C16 C20 116.3(5) . . ?
C7 C17 H17 120.1 . . ?
C25 C17 C7 119.7(7) . . ?
C25 C17 H17 120.1 . . ?
C28 C18 H18 119.4 . . ?
C40 C18 H18 119.4 . . ?
C40 C18 C28 121.2(6) . . ?
C25 C19 H19 120.1 . . ?
C25 C19 C27 119.8(7) . . ?
C27 C19 H19 120.1 . . ?
C15 C20 C16 121.9(5) . . ?
C15 C20 C40 117.3(6) . . ?
C40 C20 C16 120.4(5) . . ?
C10 C21 H21 119.8 . . ?
C10 C21 C32 120.4(5) . . ?
C32 C21 H21 119.8 . . ?
C14 C22 H22 119.5 . . ?
C14 C22 C26 120.9(6) . . ?
C26 C22 H22 119.5 . . ?
C3 C23 H23 119.9 . . ?
C38 C23 C3 120.1(7) . . ?
C38 C23 H23 119.9 . . ?
C15 C24 H24 120.2 . . ?
C15 C24 C28 119.6(6) . . ?
C28 C24 H24 120.2 . . ?
C17 C25 H25 119.6 . . ?
C19 C25 C17 120.7(7) . . ?
C19 C25 H25 119.6 . . ?
C22 C26 C16 121.8(5) . . ?
C30 C26 C16 121.3(6) . . ?
C30 C26 C22 116.9(6) . . ?
C19 C27 H27 119.5 . . ?
C19 C27 C41 121.0(7) . . ?
C41 C27 H27 119.5 . . ?
C18 C28 C24 118.7(5) . . ?
C18 C28 C32 119.8(5) . . ?
C24 C28 C32 121.4(5) . . ?
C2 C29 H29 120.7 . . ?
C35 C29 C2 118.6(6) . . ?
C35 C29 H29 120.7 . . ?
C11 C30 C26 121.6(6) . . ?
C11 C30 H30 119.2 . . ?
C26 C30 H30 119.2 . . ?
C6 C31 H31 120.0 . . ?
C13 C31 C6 120.0(7) . . ?
C13 C31 H31 120.0 . . ?
C12 C32 C28 122.9(5) . . ?
C21 C32 C12 115.8(5) . . ?
C21 C32 C28 121.1(5) . . ?
C35 C33 H33 120.4 . . ?
C37 C33 H33 120.4 . . ?
C37 C33 C35 119.2(7) . . ?
N5 C34 Ag2 180.0 . . ?
C29 C35 C33 117.2(6) . . ?
C29 C35 C36 122.6(6) . . ?
C33 C35 C36 120.2(6) . . ?
C11 C36 C35 120.6(6) . . ?
C14 C36 C11 117.0(6) . . ?
C14 C36 C35 122.4(6) . . ?
N2 C37 C33 125.4(7) . . ?
N2 C37 H37 117.3 . . ?
C33 C37 H37 117.3 . . ?
C13 C38 H38 120.0 . . ?
C23 C38 C13 120.0(6) . . ?
C23 C38 H38 120.0 . . ?
C18 C40 C20 120.9(6) . . ?
C18 C40 H40 119.5 . . ?
C20 C40 H40 119.5 . . ?
C7 C41 C8 122.6(6) . . ?
C27 C41 C7 118.3(6) . . ?
C27 C41 C8 119.1(5) . . ?
C39 O1 H1 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C39 C9 H9A 109.5 . . ?
C39 C9 H9B 109.5 . . ?
C39 C9 H9C 109.5 . . ?
O1 C39 C9 110.7(7) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
C9 C39 H39A 109.5 . . ?
C9 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?

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 N4 C4 C12 -173.4(4) . . . . ?
Fe1 N4 C10 C21 174.0(4) . . . . ?
N2 C2 C29 C35 -1.6(10) . . . . ?
N4 C4 C12 C32 -0.2(9) . . . . ?
N4 C10 C21 C32 -1.0(9) . . . . ?
C2 N2 C37 C33 0.6(11) . . . . ?
C2 C29 C35 C33 2.4(9) . . . . ?
C2 C29 C35 C36 -177.7(6) . . . . ?
C3 C6 C8 C16 56.8(9) . . . . ?
C3 C6 C8 C41 -123.5(6) . . . . ?
C3 C6 C31 C13 -1.7(10) . . . . ?
C3 C23 C38 C13 -1.4(11) . . . . ?
C4 N4 C10 C21 -3.3(8) . . . . ?
C4 C12 C32 C21 -4.0(9) . . . . ?
C4 C12 C32 C28 171.1(5) . . . . ?
C6 C3 C23 C38 2.1(11) . . . . ?
C6 C8 C16 C20 17.6(9) . . . . ?
C6 C8 C16 C26 -165.6(6) . . . . ?
C6 C8 C41 C7 49.8(8) . . . . ?
C6 C8 C41 C27 -129.4(6) . . . . ?
C7 C17 C25 C19 -0.5(10) . . . . ?
C8 C6 C31 C13 -179.8(6) . . . . ?
C8 C16 C20 C15 39.3(9) . . . . ?
C8 C16 C20 C40 -148.2(6) . . . . ?
C8 C16 C26 C22 41.4(9) . . . . ?
C8 C16 C26 C30 -139.0(6) . . . . ?
C10 N4 C4 C12 3.9(8) . . . . ?
C10 C21 C32 C12 4.6(9) . . . . ?
C10 C21 C32 C28 -170.7(5) . . . . ?
C14 C22 C26 C16 179.7(6) . . . . ?
C14 C22 C26 C30 0.0(9) . . . . ?
C15 C20 C40 C18 -0.4(9) . . . . ?
C15 C24 C28 C18 1.5(9) . . . . ?
C15 C24 C28 C32 -174.1(6) . . . . ?
C16 C8 C41 C7 -130.5(7) . . . . ?
C16 C8 C41 C27 50.3(8) . . . . ?
C16 C20 C40 C18 -173.3(5) . . . . ?
C16 C26 C30 C11 -177.2(6) . . . . ?
C17 C7 C41 C8 179.1(6) . . . . ?
C17 C7 C41 C27 -1.7(9) . . . . ?
C18 C28 C32 C12 -142.2(6) . . . . ?
C18 C28 C32 C21 32.7(8) . . . . ?
C19 C27 C41 C7 0.4(9) . . . . ?
C19 C27 C41 C8 179.6(6) . . . . ?
C20 C15 C24 C28 -0.3(10) . . . . ?
C20 C16 C26 C22 -141.6(6) . . . . ?
C20 C16 C26 C30 38.1(8) . . . . ?
C22 C14 C36 C11 1.1(9) . . . . ?
C22 C14 C36 C35 -177.7(6) . . . . ?
C22 C26 C30 C11 2.5(9) . . . . ?
C23 C3 C6 C8 177.6(6) . . . . ?
C23 C3 C6 C31 -0.6(10) . . . . ?
C24 C15 C20 C16 172.4(6) . . . . ?
C24 C15 C20 C40 -0.3(9) . . . . ?
C24 C28 C32 C12 33.4(9) . . . . ?
C24 C28 C32 C21 -151.7(6) . . . . ?
C25 C19 C27 C41 0.8(10) . . . . ?
C26 C16 C20 C15 -137.7(6) . . . . ?
C26 C16 C20 C40 34.8(8) . . . . ?
C27 C19 C25 C17 -0.8(10) . . . . ?
C28 C18 C40 C20 1.8(9) . . . . ?
C29 C35 C36 C11 134.0(7) . . . . ?
C29 C35 C36 C14 -47.2(9) . . . . ?
C30 C11 C36 C14 1.3(9) . . . . ?
C30 C11 C36 C35 -179.8(6) . . . . ?
C31 C6 C8 C16 -125.1(7) . . . . ?
C31 C6 C8 C41 54.6(8) . . . . ?
C31 C13 C38 C23 -0.9(11) . . . . ?
C33 C35 C36 C11 -46.1(8) . . . . ?
C33 C35 C36 C14 132.7(7) . . . . ?
C35 C33 C37 N2 0.2(11) . . . . ?
C36 C11 C30 C26 -3.2(10) . . . . ?
C36 C14 C22 C26 -1.8(10) . . . . ?
C37 N2 C2 C29 0.1(10) . . . . ?
C37 C33 C35 C29 -1.7(10) . . . . ?
C37 C33 C35 C36 178.4(6) . . . . ?
C38 C13 C31 C6 2.5(10) . . . . ?
C40 C18 C28 C24 -2.3(9) . . . . ?
C40 C18 C28 C32 173.4(5) . . . . ?
C41 C7 C17 C25 1.8(10) . . . . ?
C41 C8 C16 C20 -162.1(6) . . . . ?
C41 C8 C16 C26 14.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.572(3)
2 0.428(3)
####################################################################### 
# 
# 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_298K
_database_code_depnum_ccdc_archive 'CCDC 2220091'
loop_
_audit_author_name
_audit_author_address
A
;Dianlian University of Technology
China
;
_audit_update_record             
;
2022-11-16 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C152 H100 Ag4 Fe2 N16), 2(C2 H6 O)'
_chemical_formula_sum            'C80 H62 Ag2 Fe N8 O2'
_chemical_formula_weight         1438.96
_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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.798(4)
_cell_length_b                   10.5908(11)
_cell_length_c                   21.157(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.833(4)
_cell_angle_gamma                90
_cell_volume                     6763.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7513
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.916
_cell_measurement_theta_min      2.500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1348 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.7867. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4134
_reflns_number_total             5941
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.454
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+52.3481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2493
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.647(8)
 0.353(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 H1-N5
 2.4 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.000000 0.500000 1.000000 0.0614(4) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 0.97224(8) 0.750000 0.0740(4) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.47333(11) 0.750000 0.0254(3) Uani 1 2 d S T P . .
N1 N 0.9270(2) 0.4693(5) 0.6952(3) 0.0393(14) Uani 1 1 d . . . . .
N2 N 1.000000 0.6726(8) 0.750000 0.041(2) Uani 1 2 d S T P . .
N3 N 1.0033(2) 0.4768(7) 0.8505(5) 0.061(2) Uani 1 1 d . . . . .
N4 N 1.000000 1.2713(9) 0.750000 0.051(2) Uani 1 2 d S T P . .
N5 N 0.6536(4) -0.4266(11) 0.7428(6) 0.098(3) Uani 1 1 d D . . . .
C1 C 1.0028(3) 0.4769(8) 0.9102(6) 0.065(3) Uani 1 1 d . . . . .
C2 C 1.000000 0.7792(12) 0.750000 0.056(3) Uani 1 2 d S T P . .
C3 C 1.000000 1.1651(12) 0.750000 0.063(3) Uani 1 2 d S T P . .
C4 C 0.9039(3) 0.5359(7) 0.7201(5) 0.0467(18) Uani 1 1 d . . . . .
H4 H 0.919206 0.593733 0.757525 0.056 Uiso 1 1 calc R . . . .
C5 C 0.8603(3) 0.5231(8) 0.6939(5) 0.051(2) Uani 1 1 d . . . . .
H5 H 0.846179 0.572038 0.712848 0.062 Uiso 1 1 calc R . . . .
C6 C 0.8356(3) 0.4360(8) 0.6380(4) 0.0466(19) Uani 1 1 d . . . . .
C7 C 0.8582(3) 0.3728(9) 0.6104(5) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.843356 0.317525 0.571408 0.066 Uiso 1 1 calc R . . . .
C8 C 0.9031(3) 0.3915(9) 0.6406(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.917663 0.345977 0.621264 0.061 Uiso 1 1 calc R . . . .
C9 C 0.7886(2) 0.4078(8) 0.6133(4) 0.0477(19) Uani 1 1 d . . . . .
C10 C 0.7717(3) 0.2843(9) 0.5915(5) 0.054(2) Uani 1 1 d . . . . .
H10 H 0.789735 0.222009 0.589060 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7292(3) 0.2546(8) 0.5740(5) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.718769 0.173106 0.558404 0.060 Uiso 1 1 calc R . . . .
C12 C 0.7012(3) 0.3424(8) 0.5788(4) 0.051(2) Uani 1 1 d . . . . .
C13 C 0.7174(3) 0.4641(9) 0.5992(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.699053 0.525672 0.601482 0.068 Uiso 1 1 calc R . . . .
C14 C 0.7597(3) 0.4961(8) 0.6162(5) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.769384 0.578677 0.630068 0.064 Uiso 1 1 calc R . . . .
C15 C 0.6569(3) 0.3048(8) 0.5676(5) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.6205(3) 0.3807(8) 0.5344(5) 0.052(2) Uani 1 1 d . . . . .
C17 C 0.6180(3) 0.4909(9) 0.4896(6) 0.063(3) Uani 1 1 d . . . . .
C18 C 0.6234(4) 0.4748(10) 0.4299(6) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.629461 0.394312 0.419496 0.091 Uiso 1 1 calc R . . . .
C19 C 0.6202(4) 0.5740(15) 0.3844(7) 0.095(4) Uani 1 1 d . . . . .
H19 H 0.623347 0.560435 0.343737 0.115 Uiso 1 1 calc R . . . .
C20 C 0.6123(4) 0.6935(15) 0.4017(8) 0.103(4) Uani 1 1 d . . . . .
H20 H 0.611029 0.762475 0.373552 0.123 Uiso 1 1 calc R . . . .
C21 C 0.6063(4) 0.7100(10) 0.4601(8) 0.092(4) Uani 1 1 d . . . . .
H21 H 0.600766 0.790462 0.471261 0.110 Uiso 1 1 calc R . . . .
C22 C 0.6085(3) 0.6092(10) 0.5029(6) 0.073(3) Uani 1 1 d . . . . .
H22 H 0.603307 0.622239 0.541519 0.088 Uiso 1 1 calc R . . . .
C23 C 0.5812(3) 0.3591(9) 0.5423(6) 0.061(2) Uani 1 1 d . . . . .
C24 C 0.5856(4) 0.3453(10) 0.6106(7) 0.078(3) Uani 1 1 d . . . . .
H24 H 0.613772 0.348581 0.651245 0.094 Uiso 1 1 calc R . . . .
C25 C 0.5502(5) 0.3271(12) 0.6208(10) 0.106(5) Uani 1 1 d . . . . .
H25 H 0.554988 0.317525 0.667929 0.127 Uiso 1 1 calc R . . . .
C26 C 0.5083(5) 0.3227(12) 0.5640(12) 0.103(5) Uani 1 1 d . . . . .
C27 C 0.5016(4) 0.3359(12) 0.4942(10) 0.105(5) Uani 1 1 d . . . . .
H27 H 0.473076 0.330314 0.454484 0.126 Uiso 1 1 calc R . . . .
C28 C 0.5380(3) 0.3579(9) 0.4828(7) 0.080(3) Uani 1 1 d . . . . .
H28 H 0.533160 0.371336 0.435904 0.096 Uiso 1 1 calc R . . . .
C29 C 0.6546(3) 0.1784(8) 0.5969(4) 0.049(2) Uani 1 1 d . . . . .
C30 C 0.6885(3) 0.1351(9) 0.6637(5) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.712224 0.188628 0.691286 0.070 Uiso 1 1 calc R . . . .
C31 C 0.6885(3) 0.0170(9) 0.6908(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.712923 -0.009721 0.733975 0.073 Uiso 1 1 calc R . . . .
C32 C 0.6524(3) -0.0622(9) 0.6542(5) 0.056(2) Uani 1 1 d . . . . .
C33 C 0.6177(3) -0.0186(9) 0.5896(6) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.592339 -0.068049 0.565375 0.076 Uiso 1 1 calc R . . . .
C34 C 0.6190(3) 0.0967(9) 0.5590(5) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.596022 0.119237 0.513171 0.066 Uiso 1 1 calc R . . . .
C35 C 0.6515(3) -0.1883(9) 0.6831(5) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.6883(4) -0.2672(11) 0.7097(6) 0.080(3) Uani 1 1 d . . . . .
H36 H 0.713365 -0.242516 0.707843 0.096 Uiso 1 1 calc R . . . .
C37 C 0.6870(5) -0.3826(12) 0.7388(7) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.712248 -0.432810 0.757039 0.115 Uiso 1 1 calc R . . . .
C38 C 0.6171(5) -0.3512(12) 0.7153(7) 0.092(4) Uani 1 1 d . . . . .
H38 H 0.592363 -0.380235 0.716932 0.110 Uiso 1 1 calc R . . . .
C39 C 0.6148(3) -0.2344(11) 0.6851(6) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.588950 -0.186907 0.666183 0.088 Uiso 1 1 calc R . . . .
O1 O 0.7100(6) -0.6673(11) 0.8281(8) 0.168(5) Uani 1 1 d . . . . .
H1 H 0.698168 -0.609138 0.799165 0.252 Uiso 1 1 calc DGR . . . .
C40 C 0.7307(7) -0.618(2) 0.9027(12) 0.165(8) Uani 1 1 d . . . . .
H40A H 0.725802 -0.528012 0.901381 0.198 Uiso 1 1 calc R . . . .
H40B H 0.716996 -0.657418 0.928071 0.198 Uiso 1 1 calc R . . . .
C41 C 0.7760(7) -0.6426(19) 0.9406(12) 0.157(7) Uani 1 1 d . . . . .
H41A H 0.788624 -0.620290 0.910749 0.236 Uiso 1 1 calc GR . . . .
H41B H 0.780948 -0.730748 0.952562 0.236 Uiso 1 1 calc GR . . . .
H41C H 0.789780 -0.593527 0.984552 0.236 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 1.966(12) . ?
Ag1 C1 1.966(12) 5_767 ?
Ag2 C2 2.045(13) . ?
Ag2 C3 2.042(13) . ?
Fe1 N1 2.205(6) 2_756 ?
Fe1 N1 2.205(6) . ?
Fe1 N2 2.110(8) . ?
Fe1 N3 2.073(9) 2_756 ?
Fe1 N3 2.073(9) . ?
Fe1 N4 2.140(9) 1_545 ?
N1 C4 1.360(10) . ?
N1 C8 1.323(10) . ?
N2 C2 1.129(14) . ?
N3 C1 1.270(15) . ?
N4 C3 1.125(15) . ?
N5 C37 1.294(16) . ?
N5 C38 1.363(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.338(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(12) . ?
C6 C7 1.365(12) . ?
C6 C9 1.481(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(12) . ?
C9 C14 1.397(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(12) . ?
C12 C13 1.386(12) . ?
C12 C15 1.495(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.363(11) . ?
C15 C29 1.493(12) . ?
C16 C17 1.478(13) . ?
C16 C23 1.475(12) . ?
C17 C18 1.378(16) . ?
C17 C22 1.361(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(15) . ?
C23 C28 1.401(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(2) . ?
C26 C27 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.423(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(11) . ?
C29 C34 1.392(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(12) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(12) . ?
C32 C33 1.377(13) . ?
C32 C35 1.476(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(14) . ?
C35 C39 1.387(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.377(16) . ?
C39 H39 0.9300 . ?
O1 H1 0.8200 . ?
O1 C40 1.47(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.39(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 180.0(5) . 5_767 ?
C3 Ag2 C2 180.0 . . ?
N1 Fe1 N1 177.8(3) 2_756 . ?
N2 Fe1 N1 91.11(15) . . ?
N2 Fe1 N1 91.11(16) . 2_756 ?
N2 Fe1 N4 180.0 . 1_545 ?
N3 Fe1 N1 90.0(3) . 2_756 ?
N3 Fe1 N1 90.0(3) 2_756 . ?
N3 Fe1 N1 90.1(3) . . ?
N3 Fe1 N1 90.1(3) 2_756 2_756 ?
N3 Fe1 N2 89.0(2) . . ?
N3 Fe1 N2 89.0(2) 2_756 . ?
N3 Fe1 N3 178.0(4) 2_756 . ?
N3 Fe1 N4 91.0(2) 2_756 1_545 ?
N3 Fe1 N4 91.0(2) . 1_545 ?
N4 Fe1 N1 88.89(16) 1_545 . ?
N4 Fe1 N1 88.89(15) 1_545 2_756 ?
C4 N1 Fe1 122.4(5) . . ?
C8 N1 Fe1 122.1(5) . . ?
C8 N1 C4 115.1(7) . . ?
C2 N2 Fe1 180.0 . . ?
C1 N3 Fe1 176.5(7) . . ?
C3 N4 Fe1 180.0 . 1_565 ?
C37 N5 C38 116.0(11) . . ?
N3 C1 Ag1 172.6(8) . . ?
N2 C2 Ag2 180.0 . . ?
N4 C3 Ag2 180.0 . . ?
N1 C4 H4 118.1 . . ?
C5 C4 N1 123.7(8) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C9 122.3(8) . . ?
C7 C6 C5 116.3(8) . . ?
C7 C6 C9 121.4(8) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(8) . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 124.9(8) . . ?
N1 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
C10 C9 C6 120.6(7) . . ?
C14 C9 C6 122.9(8) . . ?
C14 C9 C10 116.3(7) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(8) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(8) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.2(8) . . ?
C11 C12 C15 121.1(8) . . ?
C13 C12 C15 121.6(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(8) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.6(8) . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C12 123.1(8) . . ?
C16 C15 C29 121.1(8) . . ?
C29 C15 C12 115.9(7) . . ?
C15 C16 C17 122.6(8) . . ?
C15 C16 C23 121.7(8) . . ?
C23 C16 C17 115.7(8) . . ?
C18 C17 C16 120.0(9) . . ?
C22 C17 C16 122.4(10) . . ?
C22 C17 C18 117.5(10) . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(11) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.7(13) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(12) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(12) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 121.1(12) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C16 120.6(9) . . ?
C24 C23 C28 116.7(10) . . ?
C28 C23 C16 122.6(10) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(13) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(15) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.7(13) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(12) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 119.8(13) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C15 121.6(8) . . ?
C30 C29 C34 116.2(8) . . ?
C34 C29 C15 122.2(8) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(8) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C35 121.1(8) . . ?
C33 C32 C31 117.1(9) . . ?
C33 C32 C35 121.8(8) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.6(8) . . ?
C34 C33 H33 118.7 . . ?
C29 C34 C33 120.2(8) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C32 120.4(9) . . ?
C39 C35 C32 122.7(9) . . ?
C39 C35 C36 116.9(10) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(12) . . ?
C37 C36 H36 120.5 . . ?
N5 C37 C36 125.3(13) . . ?
N5 C37 H37 117.3 . . ?
C36 C37 H37 117.3 . . ?
N5 C38 H38 118.3 . . ?
N5 C38 C39 123.4(12) . . ?
C39 C38 H38 118.3 . . ?
C35 C39 H39 120.3 . . ?
C38 C39 C35 119.3(11) . . ?
C38 C39 H39 120.3 . . ?
C40 O1 H1 109.5 . . ?
O1 C40 H40A 109.4 . . ?
O1 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 O1 111(2) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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 C4 C5 -171.1(6) . . . . ?
Fe1 N1 C8 C7 171.3(7) . . . . ?
N1 C4 C5 C6 0.7(13) . . . . ?
N5 C38 C39 C35 -1.1(19) . . . . ?
C4 N1 C8 C7 -1.7(12) . . . . ?
C4 C5 C6 C7 -3.5(13) . . . . ?
C4 C5 C6 C9 172.7(8) . . . . ?
C5 C6 C7 C8 3.7(13) . . . . ?
C5 C6 C9 C10 -144.1(9) . . . . ?
C5 C6 C9 C14 29.9(13) . . . . ?
C6 C7 C8 N1 -1.1(14) . . . . ?
C6 C9 C10 C11 174.9(8) . . . . ?
C6 C9 C14 C13 -174.0(8) . . . . ?
C7 C6 C9 C10 31.9(12) . . . . ?
C7 C6 C9 C14 -154.1(9) . . . . ?
C8 N1 C4 C5 1.9(12) . . . . ?
C9 C6 C7 C8 -172.6(8) . . . . ?
C9 C10 C11 C12 -2.0(14) . . . . ?
C10 C9 C14 C13 0.3(13) . . . . ?
C10 C11 C12 C13 2.7(14) . . . . ?
C10 C11 C12 C15 -173.0(8) . . . . ?
C11 C12 C13 C14 -1.9(14) . . . . ?
C11 C12 C15 C16 -144.2(9) . . . . ?
C11 C12 C15 C29 37.1(12) . . . . ?
C12 C13 C14 C9 0.5(15) . . . . ?
C12 C15 C16 C17 16.5(14) . . . . ?
C12 C15 C16 C23 -162.2(8) . . . . ?
C12 C15 C29 C30 40.1(12) . . . . ?
C12 C15 C29 C34 -139.4(8) . . . . ?
C13 C12 C15 C16 40.4(13) . . . . ?
C13 C12 C15 C29 -138.3(9) . . . . ?
C14 C9 C10 C11 0.4(13) . . . . ?
C15 C12 C13 C14 173.7(9) . . . . ?
C15 C16 C17 C18 58.2(13) . . . . ?
C15 C16 C17 C22 -124.9(11) . . . . ?
C15 C16 C23 C24 51.2(13) . . . . ?
C15 C16 C23 C28 -132.1(10) . . . . ?
C15 C29 C30 C31 -177.0(9) . . . . ?
C15 C29 C34 C33 -177.8(9) . . . . ?
C16 C15 C29 C30 -138.6(9) . . . . ?
C16 C15 C29 C34 41.9(13) . . . . ?
C16 C17 C18 C19 178.1(10) . . . . ?
C16 C17 C22 C21 -179.9(10) . . . . ?
C16 C23 C24 C25 179.0(10) . . . . ?
C16 C23 C28 C27 179.7(9) . . . . ?
C17 C16 C23 C24 -127.6(10) . . . . ?
C17 C16 C23 C28 49.1(12) . . . . ?
C17 C18 C19 C20 1.5(19) . . . . ?
C18 C17 C22 C21 -2.9(15) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C17 2.2(19) . . . . ?
C22 C17 C18 C19 1.1(16) . . . . ?
C23 C16 C17 C18 -123.0(10) . . . . ?
C23 C16 C17 C22 53.9(12) . . . . ?
C23 C24 C25 C26 -0.7(19) . . . . ?
C24 C23 C28 C27 -3.5(15) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C23 3.6(18) . . . . ?
C28 C23 C24 C25 2.1(16) . . . . ?
C29 C15 C16 C17 -164.9(8) . . . . ?
C29 C15 C16 C23 16.4(13) . . . . ?
C29 C30 C31 C32 -4.8(16) . . . . ?
C30 C29 C34 C33 2.6(13) . . . . ?
C30 C31 C32 C33 1.6(15) . . . . ?
C30 C31 C32 C35 -178.9(9) . . . . ?
C31 C32 C33 C34 3.6(15) . . . . ?
C31 C32 C35 C36 -45.2(14) . . . . ?
C31 C32 C35 C39 135.2(11) . . . . ?
C32 C33 C34 C29 -5.9(15) . . . . ?
C32 C35 C36 C37 177.7(10) . . . . ?
C32 C35 C39 C38 -177.8(10) . . . . ?
C33 C32 C35 C36 134.2(11) . . . . ?
C33 C32 C35 C39 -45.4(15) . . . . ?
C34 C29 C30 C31 2.5(14) . . . . ?
C35 C32 C33 C34 -175.8(9) . . . . ?
C35 C36 C37 N5 1(2) . . . . ?
C36 C35 C39 C38 2.6(16) . . . . ?
C37 N5 C38 C39 0(2) . . . . ?
C38 N5 C37 C36 0(2) . . . . ?
C39 C35 C36 C37 -2.7(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.647(8)
2 0.353(8)


#===END
