# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ig_925_0m
_database_code_depnum_ccdc_archive 'CCDC 2320786'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Ag3 Fe N9'
_chemical_formula_sum            'C17 H16 Ag3 Fe N9'
_chemical_formula_weight         725.85
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4219(8)
_cell_length_b                   8.2617(10)
_cell_length_c                   9.2067(11)
_cell_angle_alpha                102.679(2)
_cell_angle_beta                 98.698(2)
_cell_angle_gamma                98.525(2)
_cell_volume                     534.71(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3677
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.006
_cell_measurement_theta_min      2.309
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.383
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.4904
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_crystal_size_rad          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.038
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ?
_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                2336
_reflns_number_total             2567
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.840
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.049
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Shared sites
{C3, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(N3)
4. Others
 Fixed Sof: C3(0.5) N3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag2 Ag 0.13189(4) -0.16994(3) -0.30574(3) 0.02058(12) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 -0.500000 0.000000 0.00995(16) Uani 1 2 d S . P . .
N1 N 0.3064(4) -0.6998(3) -0.0346(3) 0.0143(5) Uani 1 1 d . . . . .
N2 N 0.3295(4) -0.3844(3) -0.1026(3) 0.0146(6) Uani 1 1 d . . . . .
N4 N 0.4186(4) -0.4113(3) 0.1934(4) 0.0139(5) Uani 1 1 d . . . . .
C2 C 0.2404(5) -0.3082(4) -0.1630(4) 0.0173(7) Uani 1 1 d . . . . .
N5 N 0.2911(4) -0.3194(4) 0.4643(4) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.0246(5) -0.0340(4) -0.4552(4) 0.0227(7) Uani 0.5 1 d . . P A 5
C5 C 0.4721(5) -0.3068(4) 0.4642(4) 0.0150(6) Uani 1 1 d . . . . .
C7 C 0.2359(5) -0.4206(4) 0.1971(4) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.147485 -0.459823 0.105071 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5359(5) -0.3511(4) 0.3280(4) 0.0151(6) Uani 1 1 d . . . . .
H4 H 0.665761 -0.338446 0.330604 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1938(5) -0.8098(4) -0.0337(4) 0.0178(7) Uani 1 1 d . . . . .
C6 C 0.1755(5) -0.3741(4) 0.3327(4) 0.0207(7) Uani 1 1 d . . . . .
H6 H 0.046176 -0.381769 0.330796 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6037(5) -0.2405(4) 0.6153(4) 0.0187(7) Uani 1 1 d . . . . .
H8A H 0.729579 -0.259363 0.602415 0.022 Uiso 1 1 calc R U . . .
H8B H 0.563287 -0.304279 0.687707 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6112(6) -0.0527(4) 0.6804(4) 0.0225(8) Uani 1 1 d . . . . .
H9A H 0.651670 0.010978 0.609242 0.027 Uiso 1 1 calc R U . . .
H9B H 0.699164 -0.014323 0.777309 0.027 Uiso 1 1 calc R U . . .
H9C H 0.487649 -0.033976 0.696658 0.027 Uiso 1 1 calc R U . . .
N3 N 0.0246(5) -0.0340(4) -0.4552(4) 0.0227(7) Uani 0.5 1 d . . P A 6
Ag1 Ag 0.000000 -1.000000 0.000000 0.02130(13) Uani 1 2 d S . P . .


_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
Ag2 C2 2.072(3) . ?
Ag2 C3 2.098(3) . ?
Ag2 N3 2.098(3) . ?
Ag2 Ag1 3.2185(4) 1_565 ?
Fe1 N1 1.954(3) . ?
Fe1 N1 1.954(3) 2_645 ?
Fe1 N2 1.949(3) . ?
Fe1 N2 1.949(3) 2_645 ?
Fe1 N4 1.989(3) . ?
Fe1 N4 1.989(3) 2_645 ?
N1 C1 1.142(4) . ?
N2 C2 1.145(5) . ?
N4 C7 1.353(5) . ?
N4 C4 1.348(4) . ?
N5 C5 1.332(5) . ?
N5 C6 1.319(4) . ?
C3 C3 1.142(7) 2_554 ?
C5 C4 1.400(5) . ?
C5 C8 1.512(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(5) . ?
C4 H4 0.9500 . ?
C1 Ag1 2.077(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag2 C3 178.44(14) . . ?
C2 Ag2 N3 178.44(14) . . ?
C2 Ag2 Ag1 80.26(10) . 1_565 ?
C3 Ag2 Ag1 101.29(10) . 1_565 ?
N3 Ag2 Ag1 101.29(10) . 1_565 ?
N1 Fe1 N1 180.0 . 2_645 ?
N1 Fe1 N4 92.26(11) 2_645 . ?
N1 Fe1 N4 87.74(11) . . ?
N1 Fe1 N4 92.26(11) . 2_645 ?
N1 Fe1 N4 87.74(11) 2_645 2_645 ?
N2 Fe1 N1 88.41(11) . 2_645 ?
N2 Fe1 N1 88.41(11) 2_645 . ?
N2 Fe1 N1 91.59(11) 2_645 2_645 ?
N2 Fe1 N1 91.59(11) . . ?
N2 Fe1 N2 180.00(13) . 2_645 ?
N2 Fe1 N4 89.43(12) 2_645 2_645 ?
N2 Fe1 N4 90.57(12) . 2_645 ?
N2 Fe1 N4 90.57(12) 2_645 . ?
N2 Fe1 N4 89.43(12) . . ?
N4 Fe1 N4 180.0 2_645 . ?
C1 N1 Fe1 170.5(3) . . ?
C2 N2 Fe1 175.0(3) . . ?
C7 N4 Fe1 120.3(2) . . ?
C4 N4 Fe1 123.5(3) . . ?
C4 N4 C7 116.0(3) . . ?
N2 C2 Ag2 165.2(3) . . ?
C6 N5 C5 117.9(3) . . ?
C3 C3 Ag2 174.1(5) 2_554 . ?
N5 C5 C4 120.6(3) . . ?
N5 C5 C8 117.5(3) . . ?
C4 C5 C8 121.9(3) . . ?
N4 C7 H7 119.4 . . ?
N4 C7 C6 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
N4 C4 C5 121.9(3) . . ?
N4 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
N1 C1 Ag1 172.1(3) . . ?
N5 C6 C7 122.4(3) . . ?
N5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C5 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
C5 C8 C9 112.0(3) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Ag2 Ag1 Ag2 180.0 1_545 2_545 ?
C1 Ag1 Ag2 104.56(10) 2_535 1_545 ?
C1 Ag1 Ag2 104.56(10) . 2_545 ?
C1 Ag1 Ag2 75.44(10) 2_535 2_545 ?
C1 Ag1 Ag2 75.44(10) . 1_545 ?
C1 Ag1 C1 180.0 . 2_535 ?

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 C7 C6 174.0(2) . . . . ?
Fe1 N4 C4 C5 -172.9(2) . . . . ?
N4 C7 C6 N5 -0.3(5) . . . . ?
N5 C5 C4 N4 -1.5(5) . . . . ?
N5 C5 C8 C9 -70.4(4) . . . . ?
C5 N5 C6 C7 1.1(5) . . . . ?
C7 N4 C4 C5 2.3(4) . . . . ?
C4 N4 C7 C6 -1.4(5) . . . . ?
C4 C5 C8 C9 108.5(4) . . . . ?
C6 N5 C5 C4 -0.2(5) . . . . ?
C6 N5 C5 C8 178.7(3) . . . . ?
C8 C5 C4 N4 179.6(3) . . . . ?

_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_ig_925_rt_0m
_database_code_depnum_ccdc_archive 'CCDC 2320787'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Ag3 Fe N9'
_chemical_formula_sum            'C17 H16 Ag3 Fe N9'
_chemical_formula_weight         725.85
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5786(16)
_cell_length_b                   8.5161(19)
_cell_length_c                   9.630(2)
_cell_angle_alpha                104.052(6)
_cell_angle_beta                 101.170(6)
_cell_angle_gamma                97.383(6)
_cell_volume                     581.3(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5298
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.941
_cell_measurement_theta_min      2.243
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.408
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.5620
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
'Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.19
_exptl_crystal_size_rad          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8506
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ?
_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                2511
_reflns_number_total             2778
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C3, N3}
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(N3)
4. Others
 Fixed Sof: C3(0.5) N3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag2 Ag 0.12764(3) 0.83322(3) 0.68696(3) 0.04442(11) Uani 1 1 d . . . . .
Ag1 Ag 0.000000 0.000000 1.000000 0.04847(13) Uani 1 2 d S . P . .
Fe1 Fe 0.500000 0.500000 1.000000 0.02184(13) Uani 1 2 d S . P . .
C2 C 0.2281(4) 0.6989(4) 0.8283(3) 0.0353(6) Uani 1 1 d . . . . .
C3 C 0.0226(4) 0.9661(4) 0.5422(3) 0.0482(7) Uani 0.5 1 d . . P A 3
N2 N 0.3047(3) 0.6220(3) 0.8913(2) 0.0353(5) Uani 1 1 d . . . . .
N4 N 0.4140(3) 0.5966(3) 1.2097(2) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.2873(3) 0.2851(3) 0.9546(3) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.1819(4) 0.1824(4) 0.9642(3) 0.0389(6) Uani 1 1 d . . . . .
C5 C 0.4679(4) 0.6979(3) 1.4726(3) 0.0300(5) Uani 1 1 d . . . . .
C4 C 0.5293(3) 0.6523(3) 1.3430(3) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.654372 0.660873 1.349630 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2349(4) 0.5893(4) 1.2046(3) 0.0369(6) Uani 1 1 d . . . . .
H7 H 0.150509 0.552649 1.114200 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1744(4) 0.6361(4) 1.3332(3) 0.0427(7) Uani 1 1 d . . . . .
H6 H 0.049563 0.631489 1.326108 0.051 Uiso 1 1 calc R U . . .
N5 N 0.2880(3) 0.6874(3) 1.4666(3) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.5972(4) 0.7635(4) 1.6229(3) 0.0383(6) Uani 1 1 d . . . . .
H8A H 0.718428 0.742927 1.615279 0.046 Uiso 1 1 calc R U . . .
H8B H 0.556697 0.704936 1.689080 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6077(5) 0.9477(4) 1.6872(4) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.654575 1.006726 1.624942 0.076 Uiso 1 1 calc R U . . .
H9B H 0.687542 0.983239 1.783855 0.076 Uiso 1 1 calc R U . . .
H9C H 0.487714 0.968921 1.693336 0.076 Uiso 1 1 calc R U . . .
N3 N 0.0226(4) 0.9661(4) 0.5422(3) 0.0482(7) Uani 0.5 1 d . . P A 4


_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
Ag2 C2 2.078(3) . ?
Ag2 C3 2.104(3) . ?
Ag2 N3 2.104(3) . ?
Ag1 C1 2.079(3) 2_557 ?
Ag1 C1 2.079(3) . ?
Fe1 N2 2.165(2) . ?
Fe1 N2 2.166(2) 2_667 ?
Fe1 N4 2.241(2) . ?
Fe1 N4 2.241(2) 2_667 ?
Fe1 N1 2.172(2) . ?
Fe1 N1 2.172(2) 2_667 ?
C2 N2 1.135(4) . ?
C3 C3 1.132(6) 2_576 ?
N4 C4 1.341(3) . ?
N4 C7 1.342(4) . ?
N1 C1 1.141(4) . ?
C5 C4 1.400(4) . ?
C5 N5 1.343(4) . ?
C5 C8 1.511(4) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.389(4) . ?
C6 H6 0.9300 . ?
C6 N5 1.337(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag2 C3 179.12(13) . . ?
C2 Ag2 N3 179.12(13) . . ?
C1 Ag1 C1 180.0 . 2_557 ?
N2 Fe1 N2 180.00(10) . 2_667 ?
N2 Fe1 N4 91.13(9) 2_667 . ?
N2 Fe1 N4 88.87(9) . . ?
N2 Fe1 N4 88.87(9) 2_667 2_667 ?
N2 Fe1 N4 91.13(9) . 2_667 ?
N2 Fe1 N1 90.02(10) . 2_667 ?
N2 Fe1 N1 89.98(10) . . ?
N2 Fe1 N1 90.02(10) 2_667 . ?
N2 Fe1 N1 89.98(10) 2_667 2_667 ?
N4 Fe1 N4 180.0 . 2_667 ?
N1 Fe1 N4 87.19(9) 2_667 2_667 ?
N1 Fe1 N4 87.19(9) . . ?
N1 Fe1 N4 92.81(9) . 2_667 ?
N1 Fe1 N4 92.81(9) 2_667 . ?
N1 Fe1 N1 180.0 . 2_667 ?
N2 C2 Ag2 168.1(2) . . ?
C3 C3 Ag2 174.0(4) 2_576 . ?
C2 N2 Fe1 168.1(2) . . ?
C4 N4 Fe1 124.25(18) . . ?
C4 N4 C7 117.0(2) . . ?
C7 N4 Fe1 118.56(17) . . ?
C1 N1 Fe1 164.6(2) . . ?
N1 C1 Ag1 175.3(3) . . ?
C4 C5 C8 122.5(2) . . ?
N5 C5 C4 120.2(2) . . ?
N5 C5 C8 117.2(2) . . ?
N4 C4 C5 122.3(2) . . ?
N4 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N4 C7 H7 119.7 . . ?
N4 C7 C6 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 118.6 . . ?
N5 C6 C7 122.7(3) . . ?
N5 C6 H6 118.6 . . ?
C6 N5 C5 117.1(2) . . ?
C5 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
C5 C8 C9 112.3(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
Ag2 C2 N2 Fe1 32(2) . . . . ?
Fe1 N4 C4 C5 -174.2(2) . . . . ?
Fe1 N4 C7 C6 175.1(3) . . . . ?
N4 C7 C6 N5 -1.1(5) . . . . ?
C4 N4 C7 C6 -0.7(5) . . . . ?
C4 C5 N5 C6 -1.5(4) . . . . ?
C4 C5 C8 C9 107.6(3) . . . . ?
C7 N4 C4 C5 1.4(4) . . . . ?
C7 C6 N5 C5 2.2(5) . . . . ?
N5 C5 C4 N4 -0.2(4) . . . . ?
N5 C5 C8 C9 -71.1(4) . . . . ?
C8 C5 C4 N4 -178.9(3) . . . . ?
C8 C5 N5 C6 177.2(3) . . . . ?

_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_shi_3710_ilgu
_database_code_depnum_ccdc_archive 'CCDC 2320789'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Ag2 Fe N8'
_chemical_formula_sum            'C16 H16 Ag2 Fe N8'
_chemical_formula_weight         591.96
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4042(7)
_cell_length_b                   10.5890(5)
_cell_length_c                   17.3831(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.440(7)
_cell_angle_gamma                90
_cell_volume                     2281.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    304(5)
_cell_measurement_theta_max      28.6760
_cell_measurement_theta_min      2.0140
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      304.15
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  95.00   1.00    6.00    --   26.35  38.00 -60.00   84
  2  ω     -1.00  26.00   1.00    6.00    --   26.35  19.00 120.00   27
  3  ω    -43.00  44.00   1.00    6.00    --   26.35 -38.00 120.00   87
  4  ω     42.00  80.00   1.00    6.00    --   26.35-126.00 -36.00   38
  5  ω    -32.00  -7.00   1.00    6.00    --  -24.01 -57.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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                2909
_reflns_number_total             4036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+6.4624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C16
 2.5 with sigma of 0.01
 C9-C10B
 1.54 with sigma of 0.02
 C9-C10A
 1.54 with sigma of 0.02
 C16-C15
 1.54 with sigma of 0.02
 C9-C6 \\sim C12-C15
 with sigma of 0.01
3. Restrained planarity
 N5, C8, N6, C7, C5, C6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C16)
Uanis(C10B) = Uanis(C10A)
5. Others
 Fixed Sof: H9BC(0.37) H9BD(0.37) H9AA(0.63) H9AB(0.63) C10B(0.37) H10A(0.37)
 H10B(0.37) H10C(0.37) C10A(0.63) H10D(0.63) H10E(0.63) H10F(0.63)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9BC,H9BD), C9(H9AA,H9AB)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C7(H7), C14(H14), C13(H13), C5(H5)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C10B(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.71527(5) 0.23518(4) 0.55918(4) 0.0583(2) Uani 1 1 d . . . . .
Fe1 Fe 0.69306(7) 0.73648(7) 0.55790(5) 0.0320(2) Uani 1 1 d . . . . .
Ag2 Ag 0.55928(5) 0.26828(7) 0.69033(3) 0.0673(2) Uani 1 1 d . . . . .
N1 N 0.7061(5) 0.5370(5) 0.5643(3) 0.0501(16) Uani 1 1 d . . . . .
N7 N 0.8582(4) 0.7431(5) 0.5119(3) 0.0430(13) Uani 1 1 d . . . . .
C3 C 0.6920(6) 1.0434(6) 0.5511(4) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.6866(5) 0.9363(5) 0.5495(3) 0.0551(16) Uani 1 1 d . . . . .
C1 C 0.7107(6) 0.4295(6) 0.5646(4) 0.0494(18) Uani 1 1 d . . . . .
N8 N 1.0679(5) 0.7654(7) 0.4619(5) 0.079(2) Uani 1 1 d . . . . .
N5 N 0.5282(4) 0.7316(5) 0.6036(3) 0.0478(14) Uani 1 1 d . . . . .
C8 C 0.4671(6) 0.6291(8) 0.5988(4) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.494093 0.556816 0.576038 0.077 Uiso 1 1 calc R U . . .
C11 C 0.8846(6) 0.8222(7) 0.4576(4) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.830354 0.870691 0.433755 0.072 Uiso 1 1 calc R U . . .
N6 N 0.3204(6) 0.7233(9) 0.6580(5) 0.095(3) Uani 1 1 d . . . . .
C7 C 0.3661(8) 0.6267(10) 0.6262(6) 0.090(3) Uani 1 1 d . . . . .
H7 H 0.327235 0.551677 0.621985 0.107 Uiso 1 1 calc R U . . .
N4 N 0.6224(5) 0.7224(5) 0.4442(3) 0.0500(15) Uani 1 1 d . . . . .
C14 C 0.9386(6) 0.6751(8) 0.5420(5) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.925450 0.618548 0.581459 0.083 Uiso 1 1 calc R U . . .
C13 C 1.0410(7) 0.6859(9) 0.5163(6) 0.092(3) Uani 1 1 d . . . . .
H13 H 1.094553 0.634477 0.538474 0.110 Uiso 1 1 calc R U . . .
C12 C 0.9879(7) 0.8371(8) 0.4343(5) 0.075(3) Uani 1 1 d D . . . .
C5 C 0.4832(7) 0.8318(7) 0.6347(5) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.521873 0.906938 0.638679 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5631(6) 0.7238(7) 0.3937(4) 0.0523(18) Uani 1 1 d . . . . .
C6 C 0.3788(8) 0.8268(10) 0.6616(6) 0.096(3) Uani 1 1 d D . . . .
N2 N 0.7684(5) 0.7521(6) 0.6698(3) 0.0581(16) Uani 1 1 d . . . . .
C2 C 0.8262(6) 0.7576(8) 0.7213(4) 0.061(2) Uani 1 1 d . . . . .
C15 C 1.0139(11) 0.9445(11) 0.3757(6) 0.141(3) Uani 1 1 d D . . . .
H15A H 0.950078 0.995626 0.365200 0.169 Uiso 1 1 calc R U . . .
H15B H 1.070225 0.998760 0.397693 0.169 Uiso 1 1 calc R U . . .
C9 C 0.3304(12) 0.9460(12) 0.6995(9) 0.168(7) Uani 1 1 d D . . . .
H9BC H 0.370700 1.020999 0.686505 0.202 Uiso 0.37 1 calc R U P A 2
H9BD H 0.255560 0.957523 0.682365 0.202 Uiso 0.37 1 calc R U P A 2
H9AA H 0.332530 1.015421 0.663157 0.202 Uiso 0.63 1 calc R U P B 1
H9AB H 0.255171 0.929559 0.709015 0.202 Uiso 0.63 1 calc R U P B 1
C16 C 1.0488(10) 0.8896(12) 0.3051(5) 0.141(3) Uani 1 1 d D . . . .
H16A H 1.061777 0.955472 0.268672 0.212 Uiso 1 1 calc R U . . .
H16B H 0.993793 0.834054 0.284312 0.212 Uiso 1 1 calc R U . . .
H16C H 1.114123 0.842756 0.315272 0.212 Uiso 1 1 calc R U . . .
C10B C 0.339(7) 0.921(4) 0.7852(15) 0.237(18) Uani 0.37 1 d D . P C 2
H10A H 0.281918 0.866498 0.799390 0.355 Uiso 0.37 1 calc R U P C 2
H10B H 0.334197 0.999991 0.812434 0.355 Uiso 0.37 1 calc R U P C 2
H10C H 0.407489 0.882386 0.798216 0.355 Uiso 0.37 1 calc R U P C 2
C10A C 0.387(3) 0.987(2) 0.7741(14) 0.237(18) Uani 0.63 1 d D . P C 1
H10D H 0.382033 0.920698 0.811482 0.355 Uiso 0.63 1 calc R U P C 1
H10E H 0.352368 1.061629 0.792813 0.355 Uiso 0.63 1 calc R U P C 1
H10F H 0.460945 1.004752 0.765440 0.355 Uiso 0.63 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0724(9) . ?
Ag1 C3 2.055(7) 1_545 ?
Ag1 C1 2.061(7) . ?
Fe1 N1 2.121(5) . ?
Fe1 N7 2.231(5) . ?
Fe1 N3 2.122(5) . ?
Fe1 N5 2.226(6) . ?
Fe1 N4 2.133(6) . ?
Fe1 N2 2.128(6) . ?
Ag2 C4 2.063(7) 3_666 ?
Ag2 C2 2.050(7) 2_646 ?
N1 C1 1.139(8) . ?
N7 C11 1.315(9) . ?
N7 C14 1.321(8) . ?
C3 N3 1.137(8) . ?
N8 C13 1.320(10) . ?
N8 C12 1.323(10) . ?
N5 C8 1.324(9) . ?
N5 C5 1.325(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.360(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(10) . ?
N6 C7 1.304(11) . ?
N6 C6 1.313(12) . ?
C7 H7 0.9300 . ?
N4 C4 1.122(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(11) . ?
C13 H13 0.9300 . ?
C12 C15 1.570(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(12) . ?
C6 C9 1.557(11) . ?
N2 C2 1.125(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.441(11) . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 C10B 1.51(2) . ?
C9 C10A 1.509(18) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 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
C3 Ag1 Ag2 94.2(2) 1_545 . ?
C3 Ag1 C1 170.3(3) 1_545 . ?
C1 Ag1 Ag2 80.4(2) . . ?
N1 Fe1 N7 88.9(2) . . ?
N1 Fe1 N3 177.6(2) . . ?
N1 Fe1 N5 91.6(2) . . ?
N1 Fe1 N4 90.4(2) . . ?
N1 Fe1 N2 90.0(2) . . ?
N3 Fe1 N7 88.7(2) . . ?
N3 Fe1 N5 90.9(2) . . ?
N3 Fe1 N4 89.6(2) . . ?
N3 Fe1 N2 89.9(2) . . ?
N5 Fe1 N7 179.52(19) . . ?
N4 Fe1 N7 91.0(2) . . ?
N4 Fe1 N5 88.9(2) . . ?
N2 Fe1 N7 87.2(2) . . ?
N2 Fe1 N5 92.9(2) . . ?
N2 Fe1 N4 178.2(2) . . ?
C4 Ag2 Ag1 87.0(2) 3_666 . ?
C2 Ag2 Ag1 96.4(2) 2_646 . ?
C2 Ag2 C4 176.4(3) 2_646 3_666 ?
C1 N1 Fe1 176.9(6) . . ?
C11 N7 Fe1 122.6(4) . . ?
C11 N7 C14 115.1(6) . . ?
C14 N7 Fe1 122.1(5) . . ?
N3 C3 Ag1 174.8(7) . 1_565 ?
C3 N3 Fe1 172.4(6) . . ?
N1 C1 Ag1 176.9(6) . . ?
C13 N8 C12 114.7(7) . . ?
C8 N5 Fe1 121.9(5) . . ?
C8 N5 C5 115.7(7) . . ?
C5 N5 Fe1 122.4(5) . . ?
N5 C8 H8 119.1 . . ?
N5 C8 C7 121.8(8) . . ?
C7 C8 H8 119.1 . . ?
N7 C11 H11 118.3 . . ?
N7 C11 C12 123.5(7) . . ?
C12 C11 H11 118.3 . . ?
C7 N6 C6 115.3(8) . . ?
C8 C7 H7 118.1 . . ?
N6 C7 C8 123.8(9) . . ?
N6 C7 H7 118.1 . . ?
C4 N4 Fe1 162.7(6) . . ?
N7 C14 H14 119.3 . . ?
N7 C14 C13 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
N8 C13 C14 123.6(8) . . ?
N8 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
N8 C12 C11 121.5(7) . . ?
N8 C12 C15 118.7(8) . . ?
C11 C12 C15 119.7(9) . . ?
N5 C5 H5 119.4 . . ?
N5 C5 C6 121.2(8) . . ?
C6 C5 H5 119.4 . . ?
N4 C4 Ag2 173.4(7) . 3_666 ?
N6 C6 C5 122.2(8) . . ?
N6 C6 C9 118.4(10) . . ?
C5 C6 C9 119.4(10) . . ?
C2 N2 Fe1 166.4(7) . . ?
N2 C2 Ag2 175.8(7) . 2_656 ?
C12 C15 H15A 109.7 . . ?
C12 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C12 109.7(9) . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C6 C9 H9BC 110.7 . . ?
C6 C9 H9BD 110.7 . . ?
C6 C9 H9AA 108.5 . . ?
C6 C9 H9AB 108.5 . . ?
H9BC C9 H9BD 108.8 . . ?
H9AA C9 H9AB 107.5 . . ?
C10B C9 C6 105(3) . . ?
C10B C9 H9BC 110.7 . . ?
C10B C9 H9BD 110.7 . . ?
C10A C9 C6 115.1(17) . . ?
C10A C9 H9AA 108.5 . . ?
C10A C9 H9AB 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10B H10A 109.5 . . ?
C9 C10B H10B 109.5 . . ?
C9 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 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 N7 C11 C12 172.9(7) . . . . ?
Fe1 N7 C14 C13 -175.9(7) . . . . ?
Fe1 N5 C8 C7 -179.5(7) . . . . ?
Fe1 N5 C5 C6 178.8(7) . . . . ?
N7 C11 C12 N8 4.7(14) . . . . ?
N7 C11 C12 C15 -173.1(8) . . . . ?
N7 C14 C13 N8 1.6(17) . . . . ?
N8 C12 C15 C16 66.3(14) . . . . ?
N5 C8 C7 N6 1.0(15) . . . . ?
N5 C5 C6 N6 0.3(15) . . . . ?
N5 C5 C6 C9 178.6(9) . . . . ?
C8 N5 C5 C6 1.2(12) . . . . ?
C11 N7 C14 C13 -1.3(13) . . . . ?
C11 C12 C15 C16 -115.9(12) . . . . ?
N6 C6 C9 C10B 76(3) . . . . ?
N6 C6 C9 C10A 113(2) . . . . ?
C7 N6 C6 C5 -1.2(15) . . . . ?
C7 N6 C6 C9 -179.5(11) . . . . ?
C14 N7 C11 C12 -1.6(12) . . . . ?
C13 N8 C12 C11 -4.2(14) . . . . ?
C13 N8 C12 C15 173.6(9) . . . . ?
C12 N8 C13 C14 1.3(16) . . . . ?
C5 N5 C8 C7 -1.8(11) . . . . ?
C5 C6 C9 C10B -102(3) . . . . ?
C5 C6 C9 C10A -65(2) . . . . ?
C6 N6 C7 C8 0.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_shi_3709_ilgu
_database_code_depnum_ccdc_archive 'CCDC 2320788'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H16 Ag2 Fe N8'
_chemical_formula_sum            'C16 H16 Ag2 Fe N8'
_chemical_formula_weight         591.96
_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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8210(6)
_cell_length_b                   10.2450(4)
_cell_length_c                   17.5337(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.401(4)
_cell_angle_gamma                90
_cell_volume                     2117.20(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      31.3180
_cell_measurement_theta_min      2.0150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  72.00   1.00    3.00    --   26.35  77.00  90.00   46
  2  ω      2.00  64.00   1.00    3.00    --   26.35  77.00 -30.00   62
  3  ω     15.00  91.00   1.00    3.00    --   26.35  77.00-120.00   76
  4  ω      6.00  70.00   1.00    3.00    --   26.35  77.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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                3184
_reflns_number_total             3735
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.111
_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)+(0.0199P)²+12.3445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H16A,H16B,H16C} of C16, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  {H10A,H10B,H10C} of C10B, {H10D,H10E,H10F} of C10A
2. Restrained distances
 C16-C15
 1.54 with sigma of 0.02
 C10B-C9 = C10A-C9
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) = Uanis(C10B)
4. Others
 Fixed Sof: H9AA(0.37) H9AB(0.37) H9BC(0.63) H9BD(0.63) C10B(0.37) H10A(0.37)
 H10B(0.37) H10C(0.37) C10A(0.63) H10D(0.63) H10E(0.63) H10F(0.63)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C9(H9AA,H9AB), C9(H9BC,H9BD)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C13(H13), C11(H11), C5(H5), C7(H7)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C10B(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag2 Ag 0.44400(4) 0.27636(5) 0.31339(3) 0.03499(16) Uani 1 1 d . . . . .
Ag1 Ag 0.28187(4) 0.24290(4) 0.43688(3) 0.03261(15) Uani 1 1 d . . . . .
Fe1 Fe 0.30364(7) 0.74421(7) 0.43794(5) 0.01628(19) Uani 1 1 d . . . . .
N1 N 0.2933(4) 0.5554(5) 0.4314(3) 0.0225(11) Uani 1 1 d . . . . .
N2 N 0.2254(4) 0.7594(4) 0.3363(3) 0.0229(11) Uani 1 1 d . . . . .
C1 C 0.2863(5) 0.4444(6) 0.4293(4) 0.0264(14) Uani 1 1 d . . . . .
N3 N 0.3103(4) 0.9325(5) 0.4450(3) 0.0241(11) Uani 1 1 d . . . . .
N5 N 0.4559(4) 0.7416(5) 0.3946(3) 0.0257(11) Uani 1 1 d . . . . .
N4 N 0.3801(4) 0.7288(5) 0.5390(3) 0.0234(11) Uani 1 1 d . . . . .
N7 N 0.1529(4) 0.7495(4) 0.4823(3) 0.0210(11) Uani 1 1 d . . . . .
N8 N -0.0594(5) 0.7644(6) 0.5394(4) 0.0452(16) Uani 1 1 d . . . . .
C14 C 0.0676(5) 0.6740(6) 0.4545(4) 0.0333(15) Uani 1 1 d . . . . .
H14 H 0.079449 0.613182 0.414998 0.040 Uiso 1 1 calc R U . . .
N6 N 0.6752(6) 0.7433(7) 0.3426(4) 0.0564(19) Uani 1 1 d . . . . .
C8 C 0.5294(6) 0.6440(7) 0.4084(4) 0.0365(16) Uani 1 1 d . . . . .
H8 H 0.507476 0.571227 0.437417 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0244(6) 0.8427(7) 0.5653(4) 0.0401(17) Uani 1 1 d . . . . .
C13 C -0.0379(6) 0.6834(7) 0.4828(4) 0.0432(18) Uani 1 1 d . . . . .
H13 H -0.097565 0.629942 0.461033 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1308(6) 0.8312(6) 0.5385(4) 0.0319(15) Uani 1 1 d . . . . .
H11 H 0.190738 0.883606 0.561061 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4947(7) 0.8410(7) 0.3551(4) 0.0423(18) Uani 1 1 d . . . . .
H5 H 0.446103 0.913337 0.343517 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6358(7) 0.6453(9) 0.3818(4) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.683602 0.571871 0.392177 0.062 Uiso 1 1 calc R U . . .
C15 C -0.0008(8) 0.9488(9) 0.6228(5) 0.064(3) Uani 1 1 d D . . . .
H15A H 0.067022 1.004565 0.633171 0.077 Uiso 1 1 calc R U . . .
H15B H -0.063653 1.004637 0.601050 0.077 Uiso 1 1 calc R U . . .
C6 C 0.6043(8) 0.8427(8) 0.3299(5) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.6479(10) 0.9616(10) 0.2877(6) 0.086(4) Uani 1 1 d D . . . .
H9AA H 0.600882 1.038908 0.297302 0.103 Uiso 0.37 1 calc R U P A 1
H9AB H 0.727202 0.980745 0.306727 0.103 Uiso 0.37 1 calc R U P A 1
H9BC H 0.637285 1.040921 0.318549 0.103 Uiso 0.63 1 calc R U P B 2
H9BD H 0.730261 0.951046 0.282591 0.103 Uiso 0.63 1 calc R U P B 2
C16 C -0.0323(14) 0.8900(11) 0.6944(6) 0.130(6) Uani 1 1 d D . . . .
H16A H 0.030050 0.835133 0.716016 0.156 Uiso 1 1 calc R U . . .
H16B H -0.100537 0.836507 0.684274 0.156 Uiso 1 1 calc R U . . .
H16C H -0.047564 0.959148 0.730917 0.156 Uiso 1 1 calc R U . . .
C10B C 0.642(4) 0.933(4) 0.2021(12) 0.106(8) Uani 0.37 1 d D . P C 1
H10A H 0.708120 0.880352 0.190577 0.159 Uiso 0.37 1 calc R U P C 1
H10B H 0.642511 1.015137 0.173655 0.159 Uiso 0.37 1 calc R U P C 1
H10C H 0.572494 0.884550 0.187157 0.159 Uiso 0.37 1 calc R U P C 1
C10A C 0.588(2) 0.980(2) 0.2096(11) 0.106(8) Uani 0.63 1 d D . P C 2
H10D H 0.602526 0.903765 0.177677 0.159 Uiso 0.63 1 calc R U P C 2
H10E H 0.617118 1.058529 0.185976 0.159 Uiso 0.63 1 calc R U P C 2
H10F H 0.506622 0.988652 0.214122 0.159 Uiso 0.63 1 calc R U P C 2
C4 C 0.4343(5) 0.7233(6) 0.5962(3) 0.0267(14) Uani 1 1 d . . . . .
C2 C 0.1681(6) 0.7669(6) 0.2808(4) 0.0323(15) Uani 1 1 d . . . . .
C3 C 0.3069(5) 1.0439(6) 0.4456(4) 0.0321(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 Ag1 3.0193(8) . ?
Ag2 C4 2.056(6) 3_666 ?
Ag2 C2 2.040(7) 2_545 ?
Ag1 C1 2.069(6) . ?
Ag1 C3 2.064(6) 1_545 ?
Fe1 N1 1.941(5) . ?
Fe1 N2 1.951(5) . ?
Fe1 N3 1.935(5) . ?
Fe1 N5 2.007(5) . ?
Fe1 N4 1.933(5) . ?
Fe1 N7 1.999(5) . ?
N1 C1 1.141(7) . ?
N2 C2 1.144(8) . ?
N3 C3 1.141(8) . ?
N5 C8 1.334(8) . ?
N5 C5 1.333(8) . ?
N4 C4 1.150(8) . ?
N7 C14 1.334(8) . ?
N7 C11 1.334(8) . ?
N8 C12 1.327(9) . ?
N8 C13 1.333(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(9) . ?
N6 C7 1.321(10) . ?
N6 C6 1.327(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.375(10) . ?
C12 C11 1.382(9) . ?
C12 C15 1.528(10) . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.401(10) . ?
C7 H7 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.467(11) . ?
C6 C9 1.535(12) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C10B 1.525(19) . ?
C9 C10A 1.503(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ag2 Ag1 83.83(18) 3_666 . ?
C2 Ag2 Ag1 99.59(19) 2_545 . ?
C2 Ag2 C4 175.4(3) 2_545 3_666 ?
C1 Ag1 Ag2 79.66(17) . . ?
C3 Ag1 Ag2 94.00(18) 1_545 . ?
C3 Ag1 C1 170.3(2) 1_545 . ?
N1 Fe1 N2 90.1(2) . . ?
N1 Fe1 N5 91.0(2) . . ?
N1 Fe1 N7 89.81(19) . . ?
N2 Fe1 N5 91.8(2) . . ?
N2 Fe1 N7 88.8(2) . . ?
N3 Fe1 N1 178.7(2) . . ?
N3 Fe1 N2 89.6(2) . . ?
N3 Fe1 N5 90.2(2) . . ?
N3 Fe1 N7 88.92(19) . . ?
N4 Fe1 N1 89.8(2) . . ?
N4 Fe1 N2 179.6(2) . . ?
N4 Fe1 N3 90.5(2) . . ?
N4 Fe1 N5 88.6(2) . . ?
N4 Fe1 N7 90.8(2) . . ?
N7 Fe1 N5 179.0(2) . . ?
C1 N1 Fe1 178.2(5) . . ?
C2 N2 Fe1 172.0(5) . . ?
N1 C1 Ag1 174.1(6) . . ?
C3 N3 Fe1 174.9(5) . . ?
C8 N5 Fe1 122.2(4) . . ?
C5 N5 Fe1 122.7(5) . . ?
C5 N5 C8 114.9(6) . . ?
C4 N4 Fe1 173.8(5) . . ?
C14 N7 Fe1 120.9(4) . . ?
C14 N7 C11 116.6(5) . . ?
C11 N7 Fe1 122.4(4) . . ?
C13 N8 C12 116.8(6) . . ?
N7 C14 H14 119.8 . . ?
N7 C14 C13 120.5(6) . . ?
C13 C14 H14 119.8 . . ?
C7 N6 C6 115.3(7) . . ?
N5 C8 H8 118.9 . . ?
N5 C8 C7 122.1(7) . . ?
C7 C8 H8 118.9 . . ?
N8 C12 C11 120.5(6) . . ?
N8 C12 C15 118.5(7) . . ?
C11 C12 C15 120.9(7) . . ?
N8 C13 C14 122.7(6) . . ?
N8 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
N7 C11 C12 122.6(6) . . ?
N7 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
N5 C5 H5 118.8 . . ?
N5 C5 C6 122.5(7) . . ?
C6 C5 H5 118.8 . . ?
N6 C7 C8 123.5(8) . . ?
N6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C12 C15 H15A 109.6 . . ?
C12 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C12 110.4(8) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N6 C6 C5 121.7(7) . . ?
N6 C6 C9 117.3(8) . . ?
C5 C6 C9 121.0(8) . . ?
C6 C9 H9AA 109.8 . . ?
C6 C9 H9AB 109.8 . . ?
C6 C9 H9BC 109.0 . . ?
C6 C9 H9BD 109.0 . . ?
H9AA C9 H9AB 108.3 . . ?
H9BC C9 H9BD 107.8 . . ?
C10B C9 C6 109(2) . . ?
C10B C9 H9AA 109.8 . . ?
C10B C9 H9AB 109.8 . . ?
C10A C9 C6 112.8(13) . . ?
C10A C9 H9BC 109.0 . . ?
C10A C9 H9BD 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C10B H10A 109.5 . . ?
C9 C10B H10B 109.5 . . ?
C9 C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N4 C4 Ag2 169.2(5) . 3_666 ?
N2 C2 Ag2 175.7(6) . 2 ?
N3 C3 Ag1 172.4(6) . 1_565 ?

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 N5 C8 C7 -176.7(6) . . . . ?
Fe1 N5 C5 C6 175.1(6) . . . . ?
Fe1 N7 C14 C13 -176.5(5) . . . . ?
Fe1 N7 C11 C12 174.8(5) . . . . ?
N5 C8 C7 N6 1.8(12) . . . . ?
N5 C5 C6 N6 1.7(13) . . . . ?
N5 C5 C6 C9 -177.2(8) . . . . ?
N7 C14 C13 N8 -1.6(11) . . . . ?
N8 C12 C11 N7 5.1(11) . . . . ?
N8 C12 C15 C16 64.6(12) . . . . ?
C14 N7 C11 C12 -2.7(9) . . . . ?
N6 C6 C9 C10B 79(2) . . . . ?
N6 C6 C9 C10A 112.7(13) . . . . ?
C8 N5 C5 C6 -0.1(10) . . . . ?
C12 N8 C13 C14 3.7(12) . . . . ?
C13 N8 C12 C11 -5.3(11) . . . . ?
C13 N8 C12 C15 172.3(7) . . . . ?
C11 N7 C14 C13 1.0(9) . . . . ?
C11 C12 C15 C16 -117.8(10) . . . . ?
C5 N5 C8 C7 -1.6(10) . . . . ?
C5 C6 C9 C10B -102(2) . . . . ?
C5 C6 C9 C10A -68.4(14) . . . . ?
C7 N6 C6 C5 -1.5(12) . . . . ?
C7 N6 C6 C9 177.4(8) . . . . ?
C15 C12 C11 N7 -172.4(7) . . . . ?
C6 N6 C7 C8 -0.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
