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

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

data_160k
_database_code_depnum_ccdc_archive 'CCDC 2127479'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H44 Ag4 Fe2 N12)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.3710(8)
_cell_length_b                   14.7255(8)
_cell_length_c                   14.2686(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.523(2)
_cell_angle_gamma                90
_cell_volume                     2837.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0763 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.8806. 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    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20014
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      160.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2825
_reflns_number_total             3257
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.040
_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)+(0.0225P)²+2.2503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C3(H3), C8(H8), C6(H6), C13(H13), C9(H9), C15(H15),
 C12(H12), C4(H4), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.16781(2) 0.52645(2) 0.67756(2) 0.02719(6) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.250000 0.500000 0.01594(8) Uani 1 2 d S T P . .
N1 N 0.18506(12) 0.35296(10) 0.55367(13) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.38878(11) 0.33077(10) 0.56716(12) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.19980(12) 0.32469(10) 0.35322(12) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.47229(14) 0.47610(12) 0.60847(15) 0.0215(4) Uani 1 1 d . . . . .
C5 C 0.56558(15) 0.33732(14) 0.66185(17) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.627085 0.306087 0.695583 0.036 Uiso 1 1 calc R . . . .
C14 C 0.43806(16) 0.87408(14) 0.59118(18) 0.0329(5) Uani 1 1 d . . . . .
H14 H 0.479343 0.912547 0.575948 0.039 Uiso 1 1 calc R . . . .
C3 C 0.38733(14) 0.42216(12) 0.56289(14) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.324887 0.451604 0.526773 0.024 Uiso 1 1 calc R . . . .
C8 C 0.46783(14) 0.57567(12) 0.60784(15) 0.0237(4) Uani 1 1 d . . . . .
H8 H 0.520114 0.608103 0.605363 0.028 Uiso 1 1 calc R . . . .
C6 C 0.56271(14) 0.43096(13) 0.65656(16) 0.0270(4) Uani 1 1 d . . . . .
H6 H 0.622672 0.464657 0.685866 0.032 Uiso 1 1 calc R . . . .
C2 C 0.18401(15) 0.37346(12) 0.28473(15) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.17230(14) 0.41607(13) 0.59203(15) 0.0238(4) Uani 1 1 d . . . . .
C13 C 0.36696(16) 0.91177(14) 0.61250(17) 0.0317(5) Uani 1 1 d . . . . .
H13 H 0.359304 0.975813 0.612006 0.038 Uiso 1 1 calc R . . . .
C9 C 0.39606(14) 0.62350(12) 0.61049(15) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.343524 0.589936 0.611029 0.029 Uiso 1 1 calc R . . . .
C15 C 0.44964(15) 0.78070(13) 0.59183(17) 0.0289(4) Uani 1 1 d . . . . .
H15 H 0.499349 0.755746 0.577944 0.035 Uiso 1 1 calc R . . . .
C12 C 0.30739(16) 0.85557(14) 0.63446(17) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.258747 0.880948 0.649783 0.039 Uiso 1 1 calc R . . . .
C4 C 0.47729(14) 0.28989(12) 0.61713(15) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.479446 0.225508 0.622044 0.029 Uiso 1 1 calc R . . . .
C10 C 0.38898(14) 0.72311(12) 0.61268(15) 0.0234(4) Uani 1 1 d . . . . .
C11 C 0.31811(15) 0.76193(14) 0.63431(17) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.276349 0.723839 0.649231 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.0516(19) 6_566 ?
Ag1 C1 2.0534(18) . ?
Fe1 N1 2.1475(15) 7_556 ?
Fe1 N1 2.1475(15) . ?
Fe1 N3 2.2206(15) . ?
Fe1 N3 2.2206(15) 7_556 ?
Fe1 N2 2.1560(15) . ?
Fe1 N2 2.1560(15) 7_556 ?
N1 C1 1.142(2) . ?
N3 C3 1.347(2) . ?
N3 C4 1.340(2) . ?
N2 C2 1.142(2) . ?
C7 C3 1.396(3) . ?
C7 C8 1.468(3) . ?
C7 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C5 C4 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(3) . ?
C14 C15 1.386(3) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.324(3) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.472(3) . ?
C15 H15 0.9500 . ?
C15 C10 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.389(3) . ?
C4 H4 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag1 C1 170.09(8) 6_566 . ?
N1 Fe1 N1 180.0 . 7_556 ?
N1 Fe1 N3 91.01(6) 7_556 . ?
N1 Fe1 N3 91.02(6) . 7_556 ?
N1 Fe1 N3 88.99(6) . . ?
N1 Fe1 N3 88.98(6) 7_556 7_556 ?
N1 Fe1 N2 88.54(6) 7_556 7_556 ?
N1 Fe1 N2 88.54(6) . . ?
N1 Fe1 N2 91.46(6) 7_556 . ?
N1 Fe1 N2 91.46(6) . 7_556 ?
N3 Fe1 N3 180.0 . 7_556 ?
N2 Fe1 N3 91.69(6) 7_556 . ?
N2 Fe1 N3 91.69(6) . 7_556 ?
N2 Fe1 N3 88.31(6) . . ?
N2 Fe1 N3 88.31(6) 7_556 7_556 ?
N2 Fe1 N2 180.00(7) . 7_556 ?
C1 N1 Fe1 163.93(15) . . ?
C3 N3 Fe1 121.59(12) . . ?
C4 N3 Fe1 120.74(12) . . ?
C4 N3 C3 117.62(16) . . ?
C2 N2 Fe1 169.65(15) . . ?
C3 C7 C8 122.35(17) . . ?
C6 C7 C3 116.76(17) . . ?
C6 C7 C8 120.88(17) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.75(18) . . ?
C4 C5 H5 120.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.61(19) . . ?
C15 C14 H14 119.7 . . ?
N3 C3 C7 123.78(17) . . ?
N3 C3 H3 118.1 . . ?
C7 C3 H3 118.1 . . ?
C7 C8 H8 117.7 . . ?
C9 C8 C7 124.63(17) . . ?
C9 C8 H8 117.7 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.18(18) . . ?
C5 C6 H6 119.9 . . ?
N2 C2 Ag1 172.12(17) . 6_565 ?
N1 C1 Ag1 172.38(18) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.35(18) . . ?
C12 C13 H13 120.3 . . ?
C8 C9 H9 116.5 . . ?
C8 C9 C10 126.98(18) . . ?
C10 C9 H9 116.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 120.54(19) . . ?
C10 C15 H15 119.7 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.27(19) . . ?
C11 C12 H12 119.9 . . ?
N3 C4 C5 122.84(17) . . ?
N3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C15 C10 C9 122.54(17) . . ?
C11 C10 C9 119.24(17) . . ?
C11 C10 C15 118.21(17) . . ?
C12 C11 C10 121.01(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123k
_database_code_depnum_ccdc_archive 'CCDC 2127483'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H44 Ag4 Fe2 N12)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.6411(18)
_cell_length_b                   14.0881(18)
_cell_length_c                   14.7077(16)
_cell_angle_alpha                90
_cell_angle_beta                 118.026(4)
_cell_angle_gamma                90
_cell_volume                     2860.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5969
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.029
_cell_measurement_theta_min      2.892
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0857 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.8774. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.791
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1996
_reflns_number_total             3369
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.057
_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)+(0.0330P)²+12.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 C2A-N2A \\sim C2_$1-N2_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N3A) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) = Uanis(N3A)
Uanis(C4A) = Uanis(C4)
Uanis(C3) = Uanis(C3A)
Uanis(C5) = Uanis(C5A)
Uanis(C2A) = Uanis(C2)
Uanis(C7A) = Uanis(C7)
4. Others
 Fixed Sof: C1A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C9(0.5) H9(0.5)
 C8(0.5) H8(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) C7A(0.5)
 H7A(0.5) N3A(0.5) C6(0.5) C7(0.5) H7(0.5) N3(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C5(0.5) H5(0.5) Fe1(0.5) Ag1(0.5) N1(0.5) N1A(0.5) Ag1A(0.5) C1(0.5)
 N2(0.5) N2A(0.5) C2A(0.5) C2(0.5)
5.a Riding coordinates:
 C8A(H8A), C9A(H9A), C9(H9), C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A),
  C7(H7), C3(H3), C4(H4), C5(H5)
5.c Fitted hexagon refined as free rotating group:
 C10A(C11A,C12A,C13A,C14A,C15A), C11(C12,C13,C14,C15,C10), C3A(C4A,C5A,C6A,C7A,
 N3A), C6(C7,N3,C3,C4,C5)
;
_atom_sites_solution_hydrogens   mixed
_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
C1A C 0.811(2) 0.100(2) 0.192(2) 0.043(6) Uani 0.5 1 d D U P A 2
C8A C 0.9374(9) 0.5570(7) 0.1722(8) 0.038(2) Uani 0.5 1 d . . P B 1
H8A H 0.871599 0.576730 0.129902 0.046 Uiso 0.5 1 d R U P B 1
C9A C 1.0018(8) 0.6386(7) 0.1720(7) 0.039(2) Uani 0.5 1 d . . P B 1
H9A H 1.027026 0.621356 0.126071 0.047 Uiso 0.5 1 d R U P B 1
C9 C 0.9311(7) 0.6276(7) 0.2052(7) 0.039(2) Uani 0.5 1 d . . P C 2
H9 H 0.876838 0.585067 0.181215 0.047 Uiso 0.5 1 d R U P C 2
C8 C 1.0160(8) 0.5680(7) 0.2047(8) 0.036(2) Uani 0.5 1 d . . P C 2
H8 H 1.047008 0.609424 0.177293 0.043 Uiso 0.5 1 d R U P C 2
C10A C 0.9519(8) 0.7345(4) 0.1371(6) 0.040(3) Uani 0.5 1 d G . P B 1
C11A C 0.9932(7) 0.7993(6) 0.0979(7) 0.049(3) Uani 0.5 1 d G . P B 1
H11A H 1.049488 0.783103 0.093710 0.059 Uiso 0.5 1 calc R U P B 1
C12A C 0.9512(8) 0.8881(6) 0.0650(8) 0.058(4) Uani 0.5 1 d G . P B 1
H12A H 0.979106 0.931966 0.038563 0.069 Uiso 0.5 1 calc R U P B 1
C13A C 0.8679(8) 0.9121(5) 0.0713(10) 0.054(5) Uani 0.5 1 d G . P B 1
H13A H 0.839505 0.972181 0.049047 0.064 Uiso 0.5 1 calc R U P B 1
C14A C 0.8266(7) 0.8473(7) 0.1104(11) 0.052(4) Uani 0.5 1 d G . P B 1
H14A H 0.770286 0.863534 0.114678 0.063 Uiso 0.5 1 calc R U P B 1
C15A C 0.8686(8) 0.7585(6) 0.1433(8) 0.057(4) Uani 0.5 1 d G . P B 1
H15A H 0.840666 0.714671 0.169825 0.068 Uiso 0.5 1 calc R U P B 1
C11 C 0.9472(6) 0.7649(6) 0.1007(8) 0.057(4) Uani 0.5 1 d G . P C 2
H11 H 1.002962 0.736800 0.103481 0.069 Uiso 0.5 1 calc R U P C 2
C12 C 0.9166(7) 0.8533(7) 0.0549(9) 0.064(5) Uani 0.5 1 d G . P C 2
H12 H 0.951595 0.885050 0.026762 0.077 Uiso 0.5 1 calc R U P C 2
C13 C 0.8342(8) 0.8948(5) 0.0507(10) 0.049(5) Uani 0.5 1 d G . P C 2
H13 H 0.813476 0.954612 0.019756 0.059 Uiso 0.5 1 calc R U P C 2
C14 C 0.7824(7) 0.8479(7) 0.0923(10) 0.055(5) Uani 0.5 1 d G . P C 2
H14 H 0.726723 0.875925 0.089469 0.066 Uiso 0.5 1 calc R U P C 2
C15 C 0.8131(7) 0.7594(7) 0.1381(7) 0.049(3) Uani 0.5 1 d G . P C 2
H15 H 0.778088 0.727675 0.166189 0.059 Uiso 0.5 1 calc R U P C 2
C10 C 0.8955(7) 0.7179(5) 0.1422(6) 0.034(3) Uani 0.5 1 d G . P C 2
C3A C 0.9606(10) 0.2686(5) 0.0963(14) 0.057(3) Uani 0.5 1 d G . P B 1
H3A H 0.964417 0.203812 0.083455 0.068 Uiso 0.5 1 calc R U P B 1
C4A C 1.0448(8) 0.3221(8) 0.1465(14) 0.057(4) Uani 0.5 1 d G . P B 1
H4A H 1.105501 0.293438 0.167576 0.069 Uiso 0.5 1 calc R U P B 1
C5A C 1.0392(5) 0.4180(8) 0.1654(10) 0.049(3) Uani 0.5 1 d G . P B 1
H5A H 1.096156 0.454120 0.199385 0.058 Uiso 0.5 1 calc R U P B 1
C6A C 0.9495(5) 0.4604(4) 0.1342(6) 0.029(2) Uani 0.5 1 d G U P B 1
C7A C 0.8653(5) 0.4069(5) 0.0841(7) 0.035(2) Uani 0.5 1 d G . P B 1
H7A H 0.804643 0.435553 0.062952 0.042 Uiso 0.5 1 calc R U P B 1
N3A N 0.8709(8) 0.3110(5) 0.0651(10) 0.038(2) Uani 0.5 1 d G U P B 1
C6 C 0.9977(5) 0.4732(5) 0.1453(6) 0.033(2) Uani 0.5 1 d G U P C 2
C7 C 0.9065(4) 0.4315(5) 0.0971(7) 0.035(2) Uani 0.5 1 d G . P C 2
H7 H 0.851326 0.467524 0.084015 0.042 Uiso 0.5 1 calc R U P C 2
N3 N 0.8969(7) 0.3366(6) 0.0681(10) 0.038(2) Uani 0.5 1 d G U P C 2
C3 C 0.9785(10) 0.2834(5) 0.0874(14) 0.057(3) Uani 0.5 1 d G . P C 2
H3 H 0.972032 0.219179 0.067768 0.068 Uiso 0.5 1 calc R U P C 2
C4 C 1.0697(8) 0.3250(8) 0.1356(15) 0.057(4) Uani 0.5 1 d G . P C 2
H4 H 1.124916 0.289047 0.148633 0.069 Uiso 0.5 1 calc R U P C 2
C5 C 1.0793(5) 0.4200(8) 0.1646(10) 0.049(3) Uani 0.5 1 d G . P C 2
H5 H 1.141005 0.448154 0.197191 0.058 Uiso 0.5 1 calc R U P C 2
Fe1 Fe 0.7639(4) 0.2625(3) 0.0024(4) 0.0309(7) Uani 0.5 1 d . . P . .
Ag1 Ag 0.8199(2) 0.0079(2) 0.2811(3) 0.0383(5) Uani 0.5 1 d . . P B 1
N1 N 0.8145(14) 0.1700(13) 0.1259(16) 0.033(4) Uani 0.5 1 d D . P B 1
N1A N 0.7878(14) 0.1489(14) 0.1228(16) 0.034(4) Uani 0.5 1 d D . P A 2
Ag1A Ag 0.8451(3) -0.0082(3) 0.2978(3) 0.0449(6) Uani 0.5 1 d . . P A 2
C1 C 0.8276(19) 0.1128(18) 0.1853(18) 0.038(5) Uani 0.5 1 d D U P B 1
N2 N 0.7834(10) -0.1488(10) 0.4176(12) 0.032(3) Uani 0.5 1 d . . P B 1
N2A N 0.8185(11) -0.1709(12) 0.4318(14) 0.046(4) Uani 0.5 1 d D . P A 2
C2A C 0.8342(13) -0.1141(13) 0.3857(17) 0.039(3) Uani 0.5 1 d D . P A 2
C2 C 0.8002(13) -0.0919(13) 0.3711(17) 0.039(3) Uani 0.5 1 d . . P B 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
C1A N1A 1.130(15) . ?
C1A Ag1A 2.07(2) . ?
C8A H8A 0.9603 . ?
C8A C9A 1.530(14) . ?
C8A C6A 1.516(12) . ?
C9A H9A 0.9599 . ?
C9A C10A 1.524(12) . ?
C9 C9 1.93(2) 2_755 ?
C9 H9 0.9603 . ?
C9 C8 1.454(14) 2_755 ?
C9 C8 1.573(14) . ?
C9 C10 1.518(11) . ?
C8 C8 1.630(19) 2_755 ?
C8 H8 0.9597 . ?
C8 C6 1.547(12) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A H11A 0.9400 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9400 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9400 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9400 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 H12 0.9400 . ?
C12 C13 1.3900 . ?
C13 H13 0.9400 . ?
C13 C14 1.3900 . ?
C14 H14 0.9400 . ?
C14 C15 1.3900 . ?
C15 H15 0.9400 . ?
C15 C10 1.3900 . ?
C3A H3A 0.9400 . ?
C3A C4A 1.3900 . ?
C3A N3A 1.3900 . ?
C4A H4A 0.9400 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9400 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9400 . ?
C7A N3A 1.3900 . ?
N3A Fe1 2.130(9) 7_655 ?
N3A Fe1 1.633(9) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H7 0.9400 . ?
C7 N3 1.3900 . ?
N3 C3 1.3900 . ?
N3 Fe1 2.112(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 H5 0.9400 . ?
Fe1 Fe1 0.538(5) 7_655 ?
Fe1 N1 1.95(2) 7_655 ?
Fe1 N1 2.067(19) . ?
Fe1 N1A 2.284(18) . ?
Fe1 N1A 2.050(19) 7_655 ?
Fe1 N2 2.139(17) 6 ?
Fe1 N2 2.075(17) 4_655 ?
Fe1 N2A 2.156(18) 4_655 ?
Fe1 N2A 2.076(18) 6 ?
Ag1 C1 2.08(2) . ?
Ag1 C2 2.051(18) . ?
N1 C1 1.135(14) . ?
Ag1A C2A 2.032(17) . ?
N2 C2 1.161(12) . ?
N2A C2A 1.148(13) . ?

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
N1A C1A Ag1A 169(3) . . ?
C9A C8A H8A 106.7 . . ?
C6A C8A H8A 107.6 . . ?
C6A C8A C9A 118.6(9) . . ?
C8A C9A H9A 107.4 . . ?
C10A C9A C8A 115.7(9) . . ?
C10A C9A H9A 107.6 . . ?
C9 C9 H9 139.7 2_755 . ?
C8 C9 H9 105.6 . . ?
C8 C9 H9 90.1 2_755 . ?
C8 C9 C8 65.0(8) 2_755 . ?
C8 C9 C10 158.2(9) 2_755 . ?
C10 C9 H9 106.9 . . ?
C10 C9 C8 120.9(8) . . ?
C9 C8 C9 78.9(9) 2_755 . ?
C9 C8 H8 105.8 . . ?
C9 C8 H8 81.3 2_755 . ?
C9 C8 C6 152.6(9) 2_755 . ?
C8 C8 H8 138.9 2_755 . ?
C6 C8 C9 122.0(9) . . ?
C6 C8 H8 106.5 . . ?
C11A C10A C9A 117.2(7) . . ?
C11A C10A C15A 120.0 . . ?
C15A C10A C9A 122.8(7) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C10 C15 H15 120.0 . . ?
C11 C10 C9 123.0(7) . . ?
C15 C10 C9 116.6(7) . . ?
C15 C10 C11 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A N3A 120.0 . . ?
N3A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C8A 123.1(7) . . ?
C7A C6A C8A 115.5(7) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A N3A 120.0 . . ?
N3A C7A H7A 120.0 . . ?
C3A N3A Fe1 124.7(6) . 7_655 ?
C3A N3A Fe1 127.9(7) . . ?
C7A N3A C3A 120.0 . . ?
C7A N3A Fe1 112.0(7) . . ?
C7A N3A Fe1 115.1(6) . 7_655 ?
Fe1 N3A Fe1 6.4(3) . 7_655 ?
C7 C6 C8 121.7(7) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 C8 116.2(7) . . ?
C6 C7 H7 120.0 . . ?
N3 C7 C6 120.0 . . ?
N3 C7 H7 120.0 . . ?
C7 N3 C3 120.0 . . ?
C7 N3 Fe1 123.8(6) . . ?
C3 N3 Fe1 116.1(6) . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
N3A Fe1 N3A 173.6(7) . 7_655 ?
N3A Fe1 N1 110.8(6) . 7_655 ?
N3A Fe1 N1 84.3(6) . . ?
N3A Fe1 N1A 96.9(6) . 7_655 ?
N3A Fe1 N2 75.2(10) 7_655 6 ?
N3A Fe1 N2 88.4(6) . 4_655 ?
N3A Fe1 N2 104.7(6) . 6 ?
N3A Fe1 N2A 89.4(6) . 6 ?
N3A Fe1 N2A 75.6(10) 7_655 4_655 ?
N3A Fe1 N2A 103.6(6) . 4_655 ?
N3 Fe1 N1A 103.0(6) . . ?
Fe1 Fe1 N3A 19.6(14) 7_655 7_655 ?
Fe1 Fe1 N3A 154.0(14) 7_655 . ?
Fe1 Fe1 N3 161.0(14) 7_655 . ?
Fe1 Fe1 N1 95.2(13) 7_655 7_655 ?
Fe1 Fe1 N1 69.8(12) 7_655 . ?
Fe1 Fe1 N1A 58.0(12) 7_655 . ?
Fe1 Fe1 N1A 109.1(13) 7_655 7_655 ?
Fe1 Fe1 N2 89.4(12) 7_655 4_655 ?
Fe1 Fe1 N2 76.0(11) 7_655 6 ?
Fe1 Fe1 N2A 91.2(12) 7_655 6 ?
Fe1 Fe1 N2A 74.3(12) 7_655 4_655 ?
N1 Fe1 N3A 75.6(10) 7_655 7_655 ?
N1 Fe1 N3A 89.4(10) . 7_655 ?
N1 Fe1 N1 165.0(2) 7_655 . ?
N1 Fe1 N1A 14.0(6) 7_655 7_655 ?
N1 Fe1 N2 88.5(8) . 4_655 ?
N1 Fe1 N2 86.5(8) . 6 ?
N1 Fe1 N2 91.5(9) 7_655 4_655 ?
N1 Fe1 N2 89.9(8) 7_655 6 ?
N1 Fe1 N2A 86.8(9) . 4_655 ?
N1 Fe1 N2A 92.2(9) 7_655 6 ?
N1 Fe1 N2A 89.2(9) 7_655 4_655 ?
N1 Fe1 N2A 88.2(9) . 6 ?
N1A Fe1 N3 89.9(6) 7_655 . ?
N1A Fe1 N1A 167.1(2) 7_655 . ?
N1A Fe1 N2A 90.6(9) 7_655 6 ?
N2 Fe1 N3A 91.1(10) 4_655 7_655 ?
N2 Fe1 N2 165.43(17) 4_655 6 ?
N2 Fe1 N2A 150.1(4) 6 4_655 ?
N2 Fe1 N2A 15.6(4) 4_655 4_655 ?
N2 Fe1 N2A 176.2(10) 4_655 6 ?
N2A Fe1 N3 89.3(5) 6 . ?
N2A Fe1 N1A 82.7(8) 4_655 . ?
N2A Fe1 N1A 89.7(9) 6 . ?
C2 Ag1 C1 175.1(8) . . ?
Fe1 N1 Fe1 15.0(2) 7_655 . ?
C1 N1 Fe1 168.7(17) . . ?
C1 N1 Fe1 153.7(17) . 7_655 ?
C1A N1A Fe1 169.7(19) . . ?
Fe1 N1A Fe1 12.9(2) 7_655 . ?
C2A Ag1A C1A 162.7(9) . . ?
N1 C1 Ag1 168(2) . . ?
Fe1 N2 Fe1 14.57(17) 4_645 6_556 ?
C2 N2 Fe1 174.0(11) . 6_556 ?
C2 N2 Fe1 171.4(11) . 4_645 ?
Fe1 N2A Fe1 14.46(17) 6_556 4_645 ?
N2A C2A Ag1A 173.0(13) . . ?
N2 C2 Ag1 175.9(18) . . ?

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
C8A C9A C10A C11A -155.8(7) . . . . ?
C8A C9A C10A C15A 24.4(11) . . . . ?
C8A C6A C7A N3A -166.9(9) . . . . ?
C9A C8A C6A C5A 47.1(12) . . . . ?
C9A C8A C6A C7A -146.5(8) . . . . ?
C9A C10A C11A C12A -179.8(8) . . . . ?
C9A C10A C15A C14A 179.8(9) . . . . ?
C9 C9 C8 C8 62.1(9) 2_755 . . 2_755 ?
C9 C9 C8 C6 160.8(11) 2_755 . . . ?
C9 C9 C10 C11 38.3(11) 2_755 . . . ?
C9 C9 C10 C15 -133.9(8) 2_755 . . . ?
C9 C8 C6 C7 130(2) 2_755 . . . ?
C9 C8 C6 C7 -5.9(12) . . . . ?
C9 C8 C6 C5 -34(2) 2_755 . . . ?
C9 C8 C6 C5 -169.7(8) . . . . ?
C8 C9 C8 C9 -62.1(9) 2_755 . . 2_755 ?
C8 C9 C8 C6 98.7(8) 2_755 . . . ?
C8 C9 C10 C11 -15.1(13) . . . . ?
C8 C9 C10 C11 85(3) 2_755 . . . ?
C8 C9 C10 C15 172.7(8) . . . . ?
C8 C9 C10 C15 -88(3) 2_755 . . . ?
C8 C8 C6 C7 55.6(13) 2_755 . . . ?
C8 C8 C6 C5 -108.2(12) 2_755 . . . ?
C8 C6 C7 N3 -163.2(9) . . . . ?
C8 C6 C5 C4 164.1(9) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 C9 -172.0(9) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C15 C10 C9 172.5(8) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C10 C9 C8 C9 94.0(8) . . . 2_755 ?
C10 C9 C8 C8 156.1(11) . . . 2_755 ?
C10 C9 C8 C6 -105.2(11) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A N3A Fe1 Fe1 62(3) . . . 7_655 ?
C3A N3A Fe1 N1 -121.9(10) . . . 7_655 ?
C3A N3A Fe1 N1 58.5(10) . . . . ?
C3A N3A Fe1 N2 -26.4(10) . . . 6 ?
C3A N3A Fe1 N2 147.1(9) . . . 4_655 ?
C4A C3A N3A C7A 0.0 . . . . ?
C4A C3A N3A Fe1 178.0(11) . . . . ?
C4A C3A N3A Fe1 -175.2(9) . . . 7_655 ?
C4A C5A C6A C8A 165.8(9) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A N3A 0.0 . . . . ?
C6A C8A C9A C10A 139.0(9) . . . . ?
C6A C7A N3A C3A 0.0 . . . . ?
C6A C7A N3A Fe1 175.7(8) . . . 7_655 ?
C6A C7A N3A Fe1 -178.3(9) . . . . ?
C7A N3A Fe1 Fe1 -120(3) . . . 7_655 ?
C7A N3A Fe1 N1 56.2(11) . . . 7_655 ?
C7A N3A Fe1 N1 -123.4(10) . . . . ?
C7A N3A Fe1 N2 151.7(7) . . . 6 ?
C7A N3A Fe1 N2 -34.8(8) . . . 4_655 ?
N3A C3A C4A C5A 0.0 . . . . ?
C6 C7 N3 C3 0.0 . . . . ?
C6 C7 N3 Fe1 176.2(9) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 N3 C3 C4 0.0 . . . . ?
N3 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C7 N3 0.0 . . . . ?
Fe1 N3A Fe1 N1 -3(3) 7_655 . . . ?
Fe1 N3A Fe1 N1 176(4) 7_655 . . 7_655 ?
Fe1 N3A Fe1 N2 85(3) 7_655 . . 4_655 ?
Fe1 N3A Fe1 N2 -88(3) 7_655 . . 6 ?
Fe1 N3 C3 C4 -176.5(8) . . . . ?
Fe1 N1 C1 Ag1 -23(16) 7_655 . . . ?
Fe1 N1 C1 Ag1 -23(23) . . . . ?
Ag1A C1A N1A Fe1 -145(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_120k
_database_code_depnum_ccdc_archive 'CCDC 2127480'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H44 Ag4 Fe2 N12)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.3288(9)
_cell_length_b                   14.5314(8)
_cell_length_c                   14.1208(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.774(2)
_cell_angle_gamma                90
_cell_volume                     2783.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      27.488
_cell_measurement_theta_min      2.667
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0885 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.8773. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      1.762
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.811
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15797
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.803
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2481
_reflns_number_total             2619
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.155
_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)+50.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Fe1) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C3(H3), C8(H8), C6(H6), C13(H13), C9(H9), C15(H15),
 C12(H12), C4(H4), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.17154(3) 0.52323(3) 0.68431(3) 0.02247(12) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.250000 0.500000 0.0097(2) Uani 1 2 d S TU P . .
N1 N 0.1926(3) 0.3484(3) 0.5577(3) 0.0190(9) Uani 1 1 d . . . . .
N3 N 0.3849(3) 0.3239(3) 0.5658(3) 0.0152(9) Uani 1 1 d . . . . .
N2 N 0.2044(3) 0.3254(3) 0.3618(4) 0.0210(10) Uani 1 1 d . . . . .
C7 C 0.4711(4) 0.4695(4) 0.6081(4) 0.0165(10) Uani 1 1 d . . . . .
C5 C 0.5617(4) 0.3282(4) 0.6596(4) 0.0219(11) Uani 1 1 d . . . . .
H5 H 0.622355 0.295570 0.692411 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4397(4) 0.8740(4) 0.5907(5) 0.0246(12) Uani 1 1 d . . . . .
H14 H 0.481907 0.912608 0.575983 0.030 Uiso 1 1 calc R . . . .
C3 C 0.3853(4) 0.4169(4) 0.5626(4) 0.0145(9) Uani 1 1 d . U . . .
H3 H 0.323783 0.448004 0.527484 0.017 Uiso 1 1 calc R . . . .
C8 C 0.4683(4) 0.5709(4) 0.6088(4) 0.0172(10) Uani 1 1 d . . . . .
H8 H 0.521283 0.603062 0.606521 0.021 Uiso 1 1 calc R . . . .
C6 C 0.5610(4) 0.4219(4) 0.6554(4) 0.0210(11) Uani 1 1 d . . . . .
H6 H 0.621443 0.454965 0.684469 0.025 Uiso 1 1 calc R . . . .
C2 C 0.1875(4) 0.3746(4) 0.2921(4) 0.0197(11) Uani 1 1 d . . . . .
C1 C 0.1778(4) 0.4127(5) 0.5973(4) 0.0240(12) Uani 1 1 d . . . . .
C13 C 0.3662(4) 0.9131(4) 0.6092(5) 0.0251(12) Uani 1 1 d . U . . .
H13 H 0.358418 0.978028 0.607779 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3969(4) 0.6208(4) 0.6125(4) 0.0201(11) Uani 1 1 d . U . . .
H9 H 0.344740 0.587331 0.614987 0.024 Uiso 1 1 calc R . . . .
C15 C 0.4522(4) 0.7788(4) 0.5934(4) 0.0205(11) Uani 1 1 d . . . . .
H15 H 0.503649 0.753660 0.581778 0.025 Uiso 1 1 calc R . . . .
C12 C 0.3049(4) 0.8562(4) 0.6296(5) 0.0234(12) Uani 1 1 d . . . . .
H12 H 0.254124 0.882035 0.641928 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4725(4) 0.2810(4) 0.6152(4) 0.0198(11) Uani 1 1 d . . . . .
H4 H 0.473610 0.215787 0.619958 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3898(3) 0.7192(4) 0.6132(4) 0.0139(10) Uani 1 1 d . U . . .
C11 C 0.3169(4) 0.7612(4) 0.6324(5) 0.0227(12) Uani 1 1 d . . . . .
H11 H 0.274507 0.723478 0.647739 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.057(6) 6_566 ?
Ag1 C1 2.052(6) . ?
Fe1 N1 2.037(5) . ?
Fe1 N1 2.037(5) 7_556 ?
Fe1 N3 2.122(4) . ?
Fe1 N3 2.122(4) 7_556 ?
Fe1 N2 2.055(5) . ?
Fe1 N2 2.055(5) 7_556 ?
N1 C1 1.164(8) . ?
N3 C3 1.353(7) . ?
N3 C4 1.344(6) . ?
N2 C2 1.145(7) . ?
C7 C3 1.393(7) . ?
C7 C8 1.474(8) . ?
C7 C6 1.403(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(8) . ?
C5 C4 1.391(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(8) . ?
C14 C15 1.394(8) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.335(7) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.381(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.435(7) . ?
C15 H15 0.9500 . ?
C15 C10 1.411(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(8) . ?
C4 H4 0.9500 . ?
C10 C11 1.406(7) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C2 170.2(2) . 6_566 ?
N1 Fe1 N1 180.0(2) 7_556 . ?
N1 Fe1 N3 90.91(17) . 7_556 ?
N1 Fe1 N3 89.09(17) 7_556 7_556 ?
N1 Fe1 N3 89.09(17) . . ?
N1 Fe1 N3 90.91(17) 7_556 . ?
N1 Fe1 N2 90.78(17) 7_556 . ?
N1 Fe1 N2 89.22(17) 7_556 7_556 ?
N1 Fe1 N2 89.22(17) . . ?
N1 Fe1 N2 90.78(17) . 7_556 ?
N3 Fe1 N3 180.00(16) . 7_556 ?
N2 Fe1 N3 91.33(17) . 7_556 ?
N2 Fe1 N3 88.67(17) . . ?
N2 Fe1 N3 91.33(17) 7_556 . ?
N2 Fe1 N3 88.67(17) 7_556 7_556 ?
N2 Fe1 N2 180.0 . 7_556 ?
C1 N1 Fe1 166.6(4) . . ?
C3 N3 Fe1 120.6(3) . . ?
C4 N3 Fe1 121.8(4) . . ?
C4 N3 C3 117.5(5) . . ?
C2 N2 Fe1 171.9(5) . . ?
C3 C7 C8 121.9(5) . . ?
C3 C7 C6 117.1(5) . . ?
C6 C7 C8 121.0(5) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(5) . . ?
C15 C14 H14 119.5 . . ?
N3 C3 C7 123.4(5) . . ?
N3 C3 H3 118.3 . . ?
C7 C3 H3 118.3 . . ?
C7 C8 H8 117.6 . . ?
C9 C8 C7 124.8(5) . . ?
C9 C8 H8 117.6 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6 120.0 . . ?
N2 C2 Ag1 171.3(5) . 6_565 ?
N1 C1 Ag1 171.8(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 H13 120.5 . . ?
C8 C9 H9 116.3 . . ?
C8 C9 C10 127.4(5) . . ?
C10 C9 H9 116.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C10 121.1(5) . . ?
C10 C15 H15 119.4 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
N3 C4 C5 122.7(5) . . ?
N3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C15 C10 C9 123.4(5) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C15 116.4(5) . . ?
C12 C11 C10 122.2(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_80k_10hrs
_database_code_depnum_ccdc_archive 'CCDC 2127481'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H44 Ag4 Fe2 N12)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.2967(9)
_cell_length_b                   14.2856(8)
_cell_length_c                   13.9432(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.607(2)
_cell_angle_gamma                90
_cell_volume                     2724.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0862 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.8977. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.099
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      79.89
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2690
_reflns_number_total             3141
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+5.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C3(H3), C8(H8), C6(H6), C13(H13), C9(H9), C15(H15),
 C12(H12), C4(H4), C11(H11)
;
_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 0.17696(2) 0.52044(2) 0.69171(2) 0.01327(7) Uani 1 1 d . . . . .
Fe1 Fe 0.250000 0.250000 0.500000 0.00841(10) Uani 1 2 d S T P . .
N1 N 0.20015(14) 0.34550(14) 0.56201(15) 0.0119(4) Uani 1 1 d . . . . .
N3 N 0.37964(14) 0.31747(14) 0.56350(15) 0.0115(4) Uani 1 1 d . . . . .
N2 N 0.21077(14) 0.32595(14) 0.37182(16) 0.0107(4) Uani 1 1 d . . . . .
C7 C 0.46988(17) 0.46347(17) 0.60834(19) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.55477(18) 0.31619(18) 0.6546(2) 0.0162(5) Uani 1 1 d . . . . .
H5 H 0.613796 0.281172 0.685290 0.019 Uiso 1 1 calc R . . . .
C14 C 0.44346(19) 0.87433(18) 0.5912(2) 0.0195(6) Uani 1 1 d . . . . .
H14 H 0.487287 0.913015 0.577730 0.023 Uiso 1 1 calc R . . . .
C3 C 0.38316(17) 0.41174(16) 0.56187(18) 0.0108(5) Uani 1 1 d . . . . .
H3 H 0.323227 0.444963 0.527130 0.013 Uiso 1 1 calc R . . . .
C8 C 0.46926(17) 0.56613(17) 0.61009(19) 0.0132(5) Uani 1 1 d . . . . .
H8 H 0.523159 0.598158 0.608823 0.016 Uiso 1 1 calc R . . . .
C6 C 0.55750(17) 0.41313(18) 0.65393(19) 0.0144(5) Uani 1 1 d . . . . .
H6 H 0.618398 0.445120 0.684179 0.017 Uiso 1 1 calc R . . . .
C2 C 0.19378(17) 0.37547(17) 0.30050(19) 0.0144(5) Uani 1 1 d . . . . .
C1 C 0.18278(17) 0.40808(17) 0.60250(19) 0.0132(5) Uani 1 1 d . . . . .
C13 C 0.36756(18) 0.91477(19) 0.6048(2) 0.0187(5) Uani 1 1 d . . . . .
H13 H 0.359098 0.980772 0.600646 0.022 Uiso 1 1 calc R . . . .
C9 C 0.39759(18) 0.61739(17) 0.61337(19) 0.0143(5) Uani 1 1 d . . . . .
H9 H 0.344730 0.583828 0.615159 0.017 Uiso 1 1 calc R . . . .
C15 C 0.45634(18) 0.77813(18) 0.5969(2) 0.0167(5) Uani 1 1 d . . . . .
H15 H 0.509613 0.751632 0.588793 0.020 Uiso 1 1 calc R . . . .
C12 C 0.30392(19) 0.85769(19) 0.6245(2) 0.0179(5) Uani 1 1 d . . . . .
H12 H 0.251980 0.884609 0.634797 0.021 Uiso 1 1 calc R . . . .
C4 C 0.46516(17) 0.27066(17) 0.61018(19) 0.0130(5) Uani 1 1 d . . . . .
H4 H 0.463992 0.204235 0.612717 0.016 Uiso 1 1 calc R . . . .
C10 C 0.39164(17) 0.71973(17) 0.61449(19) 0.0138(5) Uani 1 1 d . . . . .
C11 C 0.31628(18) 0.76112(18) 0.6291(2) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.272284 0.722635 0.642445 0.020 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C2 2.056(3) 6_566 ?
Ag1 C1 2.057(2) . ?
Fe1 N1 1.944(2) . ?
Fe1 N1 1.944(2) 7_556 ?
Fe1 N3 2.018(2) 7_556 ?
Fe1 N3 2.018(2) . ?
Fe1 N2 1.942(2) . ?
Fe1 N2 1.942(2) 7_556 ?
N1 C1 1.150(3) . ?
N3 C3 1.348(3) . ?
N3 C4 1.349(3) . ?
N2 C2 1.151(3) . ?
C7 C3 1.398(3) . ?
C7 C8 1.467(3) . ?
C7 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C5 C4 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(4) . ?
C14 C15 1.386(4) . ?
C3 H3 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.336(3) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.465(3) . ?
C15 H15 0.9500 . ?
C15 C10 1.398(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(4) . ?
C4 H4 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag1 C1 170.19(9) 6_566 . ?
N1 Fe1 N1 180.0 7_556 . ?
N1 Fe1 N3 88.50(8) . . ?
N1 Fe1 N3 91.50(8) . 7_556 ?
N1 Fe1 N3 91.50(8) 7_556 . ?
N1 Fe1 N3 88.50(8) 7_556 7_556 ?
N3 Fe1 N3 180.0 7_556 . ?
N2 Fe1 N1 89.78(8) . . ?
N2 Fe1 N1 90.22(8) . 7_556 ?
N2 Fe1 N1 90.22(8) 7_556 . ?
N2 Fe1 N1 89.78(8) 7_556 7_556 ?
N2 Fe1 N3 91.44(8) . 7_556 ?
N2 Fe1 N3 91.44(8) 7_556 . ?
N2 Fe1 N3 88.56(8) 7_556 7_556 ?
N2 Fe1 N3 88.56(8) . . ?
N2 Fe1 N2 180.0 . 7_556 ?
C1 N1 Fe1 170.54(19) . . ?
C3 N3 Fe1 120.56(16) . . ?
C3 N3 C4 117.8(2) . . ?
C4 N3 Fe1 121.66(16) . . ?
C2 N2 Fe1 174.6(2) . . ?
C3 C7 C8 121.6(2) . . ?
C6 C7 C3 117.1(2) . . ?
C6 C7 C8 121.2(2) . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
N3 C3 C7 123.8(2) . . ?
N3 C3 H3 118.1 . . ?
C7 C3 H3 118.1 . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.1(2) . . ?
C9 C8 H8 118.0 . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
N2 C2 Ag1 170.7(2) . 6_565 ?
N1 C1 Ag1 170.2(2) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C8 C9 H9 116.5 . . ?
C8 C9 C10 127.1(2) . . ?
C10 C9 H9 116.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C10 120.6(2) . . ?
C10 C15 H15 119.7 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
N3 C4 C5 122.3(2) . . ?
N3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C15 C10 C9 122.8(2) . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 C15 118.1(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_220k
_database_code_depnum_ccdc_archive 'CCDC 2127482'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C240 H176 Ag16 Fe8 N48)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.7872(16)
_cell_length_b                   14.1947(16)
_cell_length_c                   14.8973(18)
_cell_angle_alpha                90
_cell_angle_beta                 118.432(5)
_cell_angle_gamma                90
_cell_volume                     2935.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    220
_cell_measurement_theta_max      27.287
_cell_measurement_theta_min      2.870
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0936 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.8260. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.787
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      220.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1841
_reflns_number_total             3443
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.084
_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     268
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      1.067
_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)+(0.0261P)²+17.3747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 C2A-N2A \\sim C2-N2
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N3A) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) = Uanis(N3A)
Uanis(C4A) = Uanis(C4)
Uanis(C3) = Uanis(C3A)
Uanis(C5) = Uanis(C5A)
Uanis(C2A) = Uanis(C2)
Uanis(C7A) = Uanis(C7)
3. Others
 Fixed Sof: C1A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C9(0.5) H9(0.5)
 C8(0.5) H8(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) C7A(0.5)
 H7A(0.5) N3A(0.5) C6(0.5) C7(0.5) H7(0.5) N3(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C5(0.5) H5(0.5) Fe1(0.5) Ag1(0.5) N1(0.5) N1A(0.5) Ag1A(0.5) C1(0.5)
 N2(0.5) N2A(0.5) C2A(0.5) C2(0.5)
4.a Riding coordinates:
 C8A(H8A), C9A(H9A), C9(H9), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A),
  C7(H7), C3(H3), C4(H4), C5(H5)
4.c Fitted hexagon refined as free rotating group:
 C10A(C11A,C12A,C13A,C14A,C15A), C11(C12,C13,C14,C15,C10), C3A(C4A,C5A,C6A,C7A,
 N3A), C6(C7,N3,C3,C4,C5)
;
_atom_sites_solution_hydrogens   mixed
_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
C1A C 0.813(2) 0.1021(19) 0.1943(18) 0.043(6) Uani 0.5 1 d D U P A 2
C8A C 0.9385(12) 0.5608(8) 0.1741(9) 0.043(3) Uani 0.5 1 d . . P B 1
H8A H 0.872681 0.580537 0.131863 0.052 Uiso 0.5 1 d R . P B 1
C9A C 1.0043(10) 0.6431(8) 0.1730(9) 0.049(3) Uani 0.5 1 d . . P B 1
H9A H 1.029421 0.625844 0.127012 0.059 Uiso 0.5 1 d R . P B 1
C9 C 0.9313(10) 0.6297(8) 0.2063(10) 0.051(3) Uani 0.5 1 d . . P C 2
H9 H 0.877093 0.587217 0.182328 0.061 Uiso 0.5 1 d R . P C 2
C8 C 1.0155(12) 0.5720(9) 0.2045(10) 0.044(3) Uani 0.5 1 d . . P C 2
H8 H 1.046501 0.613360 0.177154 0.053 Uiso 0.5 1 d R . P C 2
C10A C 0.9487(10) 0.7361(6) 0.1374(8) 0.043(4) Uani 0.5 1 d . . P B 1
C11A C 0.9893(9) 0.8010(8) 0.0991(9) 0.063(5) Uani 0.5 1 d G . P B 1
H11A H 1.044399 0.784789 0.093651 0.076 Uiso 0.5 1 calc R . P B 1
C12A C 0.9484(12) 0.8898(7) 0.0689(11) 0.072(6) Uani 0.5 1 d G . P B 1
H12A H 0.975799 0.933645 0.042981 0.086 Uiso 0.5 1 calc R . P B 1
C13A C 0.8668(12) 0.9137(7) 0.0769(13) 0.073(7) Uani 0.5 1 d G . P B 1
H13A H 0.839172 0.973711 0.056467 0.087 Uiso 0.5 1 calc R . P B 1
C14A C 0.8263(10) 0.8488(10) 0.1152(14) 0.069(6) Uani 0.5 1 d G . P B 1
H14A H 0.771146 0.864921 0.120622 0.082 Uiso 0.5 1 calc R . P B 1
C15A C 0.8672(11) 0.7600(8) 0.1454(11) 0.061(6) Uani 0.5 1 d G . P B 1
H15A H 0.839745 0.716065 0.171292 0.073 Uiso 0.5 1 calc R . P B 1
C11 C 0.9482(9) 0.7666(9) 0.1052(11) 0.076(7) Uani 0.5 1 d . . P C 2
H11 H 1.004463 0.738951 0.110340 0.091 Uiso 0.5 1 calc R . P C 2
C12 C 0.9175(12) 0.8536(9) 0.0578(12) 0.086(7) Uani 0.5 1 d G . P C 2
H12 H 0.952895 0.884739 0.030879 0.103 Uiso 0.5 1 calc R . P C 2
C13 C 0.8343(13) 0.8944(7) 0.0502(13) 0.084(9) Uani 0.5 1 d G . P C 2
H13 H 0.813470 0.953236 0.018151 0.101 Uiso 0.5 1 calc R . P C 2
C14 C 0.7819(10) 0.8483(11) 0.0900(14) 0.081(8) Uani 0.5 1 d G . P C 2
H14 H 0.725612 0.875946 0.084884 0.098 Uiso 0.5 1 calc R . P C 2
C15 C 0.8126(9) 0.7613(11) 0.1374(10) 0.065(5) Uani 0.5 1 d G . P C 2
H15 H 0.777179 0.730157 0.164345 0.078 Uiso 0.5 1 calc R . P C 2
C10 C 0.8958(9) 0.7205(7) 0.1450(8) 0.042(4) Uani 0.5 1 d G . P C 2
C3A C 0.9616(11) 0.2759(6) 0.0937(14) 0.065(4) Uani 0.5 1 d . . P B 1
H3A H 0.965263 0.211968 0.079349 0.078 Uiso 0.5 1 calc R . P B 1
C4A C 1.0451(8) 0.3295(9) 0.1417(15) 0.077(5) Uani 0.5 1 d G . P B 1
H4A H 1.105236 0.301932 0.159916 0.093 Uiso 0.5 1 calc R . P B 1
C5A C 1.0397(6) 0.4240(9) 0.1629(11) 0.064(4) Uani 0.5 1 d G . P B 1
H5A H 1.096138 0.460338 0.195436 0.076 Uiso 0.5 1 calc R . P B 1
C6A C 0.9507(6) 0.4649(5) 0.1361(8) 0.037(3) Uani 0.5 1 d G U P B 1
C7A C 0.8672(5) 0.4112(6) 0.0880(9) 0.041(3) Uani 0.5 1 d G . P B 1
H7A H 0.807094 0.438819 0.069822 0.049 Uiso 0.5 1 calc R . P B 1
N3A N 0.8727(9) 0.3167(6) 0.0668(10) 0.043(2) Uani 0.5 1 d G U P B 1
C6 C 0.9978(6) 0.4795(6) 0.1464(8) 0.039(3) Uani 0.5 1 d . U P C 2
C7 C 0.9087(5) 0.4348(6) 0.1016(9) 0.041(3) Uani 0.5 1 d G . P C 2
H7 H 0.853648 0.467205 0.093517 0.049 Uiso 0.5 1 calc R . P C 2
N3 N 0.9011(8) 0.3420(6) 0.0686(10) 0.043(2) Uani 0.5 1 d G U P C 2
C3 C 0.9826(11) 0.2940(6) 0.0805(14) 0.065(4) Uani 0.5 1 d G . P C 2
H3 H 0.977443 0.231325 0.058192 0.078 Uiso 0.5 1 calc R . P C 2
C4 C 1.0716(9) 0.3388(9) 0.1254(16) 0.077(5) Uani 0.5 1 d G . P C 2
H4 H 1.126734 0.306317 0.133418 0.093 Uiso 0.5 1 calc R . P C 2
C5 C 1.0793(6) 0.4315(9) 0.1583(11) 0.064(4) Uani 0.5 1 d G . P C 2
H5 H 1.139484 0.461754 0.188694 0.076 Uiso 0.5 1 calc R . P C 2
Fe1 Fe 0.7646(5) 0.2622(4) 0.0032(6) 0.0396(11) Uani 0.5 1 d . . P . .
Ag1 Ag 0.8226(5) 0.0102(4) 0.2915(7) 0.0573(11) Uani 0.5 1 d . . P B 1
N1 N 0.817(2) 0.1699(16) 0.132(2) 0.047(7) Uani 0.5 1 d D . P B 1
N1A N 0.790(2) 0.150(2) 0.128(2) 0.057(7) Uani 0.5 1 d D . P A 2
Ag1A Ag 0.8435(6) -0.0040(5) 0.2940(7) 0.0626(13) Uani 0.5 1 d . . P A 2
C1 C 0.831(2) 0.117(2) 0.192(2) 0.059(9) Uani 0.5 1 d D U P B 1
N2 N 0.7862(12) -0.1453(11) 0.4209(15) 0.038(4) Uani 0.5 1 d D . P B 1
N2A N 0.8244(14) -0.1678(14) 0.4328(18) 0.055(5) Uani 0.5 1 d D . P A 2
C2A C 0.838(2) -0.107(3) 0.390(3) 0.053(7) Uani 0.5 1 d D . P A 2
C2 C 0.801(2) -0.092(3) 0.371(3) 0.053(7) Uani 0.5 1 d D . P B 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
C1A N1A 1.104(16) . ?
C1A Ag1A 2.007(19) . ?
C8A C9A 1.569(18) . ?
C8A C6A 1.522(13) . ?
C9A C10A 1.532(15) . ?
C9 C9 1.93(3) 2_755 ?
C9 C8 1.572(18) . ?
C9 C8 1.442(17) 2_755 ?
C9 C10 1.523(14) . ?
C8 C8 1.64(3) 2_755 ?
C8 C6 1.523(14) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C10 1.3900 . ?
C3A C4A 1.3900 . ?
C3A N3A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A N3A 1.3900 . ?
N3A Fe1 1.693(11) . ?
N3A Fe1 2.211(10) 7_655 ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 N3 1.3900 . ?
N3 C3 1.3900 . ?
N3 Fe1 2.209(10) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
Fe1 Fe1 0.548(7) 7_655 ?
Fe1 N1 2.04(3) 7_655 ?
Fe1 N1 2.14(2) . ?
Fe1 N1A 2.13(2) 7_655 ?
Fe1 N1A 2.34(2) . ?
Fe1 N2 2.184(19) 6 ?
Fe1 N2 2.12(2) 4_655 ?
Fe1 N2A 2.17(2) 6 ?
Fe1 N2A 2.27(2) 4_655 ?
Ag1 C1 2.17(3) . ?
Ag1 C2 2.01(2) . ?
N1 C1 1.104(17) . ?
Ag1A C2A 2.07(2) . ?
N2 C2 1.151(14) . ?
N2A C2A 1.153(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C1A Ag1A 169(3) . . ?
C6A C8A C9A 117.4(12) . . ?
C10A C9A C8A 111.9(12) . . ?
C8 C9 C8 66.0(11) 2_755 . ?
C8 C9 C10 156.9(12) 2_755 . ?
C10 C9 C8 120.3(11) . . ?
C9 C8 C9 79.3(11) 2_755 . ?
C9 C8 C6 151.9(12) 2_755 . ?
C6 C8 C9 122.1(13) . . ?
C11A C10A C9A 114.4(10) . . ?
C11A C10A C15A 120.0 . . ?
C15A C10A C9A 125.5(10) . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C10 C15 C14 120.0 . . ?
C11 C10 C9 122.0(10) . . ?
C15 C10 C9 117.8(10) . . ?
C15 C10 C11 120.0 . . ?
C4A C3A N3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C8A 123.8(9) . . ?
C7A C6A C8A 115.1(9) . . ?
C7A C6A C5A 120.0 . . ?
N3A C7A C6A 120.0 . . ?
C3A N3A Fe1 125.5(8) . . ?
C3A N3A Fe1 123.6(6) . 7_655 ?
C7A N3A C3A 120.0 . . ?
C7A N3A Fe1 116.3(6) . 7_655 ?
C7A N3A Fe1 114.4(8) . . ?
Fe1 N3A Fe1 5.3(4) . 7_655 ?
C7 C6 C8 122.5(9) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 C8 116.2(9) . . ?
N3 C7 C6 120.0 . . ?
C7 N3 C3 120.0 . . ?
C7 N3 Fe1 122.9(6) . . ?
C3 N3 Fe1 117.0(6) . . ?
N3 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
N3A Fe1 N3A 174.7(8) . 7_655 ?
N3A Fe1 N1 85.6(9) . . ?
N3A Fe1 N1 109.2(8) . 7_655 ?
N3A Fe1 N1A 96.1(9) . 7_655 ?
N3A Fe1 N2 87.4(6) . 4_655 ?
N3A Fe1 N2 106.1(7) . 6 ?
N3A Fe1 N2A 75.8(11) 7_655 4_655 ?
N3A Fe1 N2A 89.9(7) . 6 ?
N3A Fe1 N2A 103.0(7) . 4_655 ?
N3 Fe1 N1A 103.7(9) . . ?
Fe1 Fe1 N3A 158.1(19) 7_655 . ?
Fe1 Fe1 N3A 16.6(18) 7_655 7_655 ?
Fe1 Fe1 N3 165.0(19) 7_655 . ?
Fe1 Fe1 N1 92.4(18) 7_655 7_655 ?
Fe1 Fe1 N1 72.7(17) 7_655 . ?
Fe1 Fe1 N1A 61.3(17) 7_655 . ?
Fe1 Fe1 N1A 105.7(19) 7_655 7_655 ?
Fe1 Fe1 N2 76.5(16) 7_655 6 ?
Fe1 Fe1 N2 89.0(17) 7_655 4_655 ?
Fe1 Fe1 N2A 73.1(16) 7_655 4_655 ?
Fe1 Fe1 N2A 92.9(17) 7_655 6 ?
N1 Fe1 N3A 89.2(13) . 7_655 ?
N1 Fe1 N3A 76.0(13) 7_655 7_655 ?
N1 Fe1 N1 165.2(3) 7_655 . ?
N1 Fe1 N1A 13.3(13) 7_655 7_655 ?
N1 Fe1 N2 89.9(10) 7_655 6 ?
N1 Fe1 N2 90.7(10) 7_655 4_655 ?
N1 Fe1 N2 86.7(9) . 6 ?
N1 Fe1 N2A 89.2(10) . 6 ?
N1 Fe1 N2A 89.0(10) 7_655 4_655 ?
N1 Fe1 N2A 91.7(10) 7_655 6 ?
N1 Fe1 N2A 86.7(10) . 4_655 ?
N1A Fe1 N3 89.3(8) 7_655 . ?
N1A Fe1 N1A 167.0(3) 7_655 . ?
N1A Fe1 N2A 89.7(12) 7_655 6 ?
N2 Fe1 N3A 74.4(10) 6 7_655 ?
N2 Fe1 N3A 91.7(11) 4_655 7_655 ?
N2 Fe1 N1 89.0(9) 4_655 . ?
N2 Fe1 N1A 92.2(12) 4_655 7_655 ?
N2 Fe1 N2 165.5(2) 4_655 6 ?
N2 Fe1 N2A 149.5(4) 6 4_655 ?
N2 Fe1 N2A 176.9(10) 4_655 6 ?
N2 Fe1 N2A 16.0(5) 4_655 4_655 ?
N2A Fe1 N3 88.4(6) 6 . ?
N2A Fe1 N1A 90.9(11) 6 . ?
N2A Fe1 N1A 82.4(11) 4_655 . ?
C2 Ag1 C1 173.8(15) . . ?
Fe1 N1 Fe1 14.8(3) 7_655 . ?
C1 N1 Fe1 155(2) . 7_655 ?
C1 N1 Fe1 170(3) . . ?
C1A N1A Fe1 171(2) . . ?
Fe1 N1A Fe1 13.0(3) 7_655 . ?
C1A Ag1A C2A 164.8(12) . . ?
N1 C1 Ag1 166(3) . . ?
Fe1 N2 Fe1 14.5(2) 4_645 6_556 ?
C2 N2 Fe1 171(3) . 6_556 ?
C2 N2 Fe1 170.8(19) . 4_645 ?
Fe1 N2A Fe1 13.9(2) 6_556 4_645 ?
N2A C2A Ag1A 172(4) . . ?
N2 C2 Ag1 174(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_80k
_database_code_depnum_ccdc_archive 'CCDC 2127484'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;SYSU
China
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2025-05-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H44 Ag4 Fe2 N12)'
_chemical_formula_sum            'C30 H22 Ag2 Fe N6'
_chemical_formula_weight         738.12
_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           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                   15.554(2)
_cell_length_b                   13.941(2)
_cell_length_c                   14.5552(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.344(5)
_cell_angle_gamma                90
_cell_volume                     2803.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    80
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1471 before and 0.0683 after correction. The Ratio of minimum to maximum transmission is 0.7863. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      80.24
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1886
_reflns_number_total             3266
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.029
_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)+(0.0235P)²+14.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C1A(0.5) C8A(0.5) H8A(0.5) C9A(0.5) H9A(0.5) C9(0.5) H9(0.5)
 C8(0.5) H8(0.5) C10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5)
 H13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C11(0.5) H11(0.5) C12(0.5)
 H12(0.5) C13(0.5) H13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) C7A(0.5)
 H7A(0.5) N3A(0.5) C6(0.5) C7(0.5) H7(0.5) N3(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C5(0.5) H5(0.5) Fe1(0.5) Ag1(0.5) N1(0.5) N1A(0.5) Ag1A(0.5) C1(0.5)
 N2(0.5) N2A(0.5) C2A(0.5) C2(0.5)
4.a Riding coordinates:
 C8A(H8A), C9A(H9A), C9(H9), C8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A),
  C7(H7), C3(H3), C4(H4), C5(H5)
4.c Fitted hexagon refined as free rotating group:
 C10A(C11A,C12A,C13A,C14A,C15A), C11(C12,C13,C14,C15,C10), C3A(C4A,C5A,C6A,C7A,
 N3A), C6(C7,N3,C3,C4,C5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1A C 0.807(2) 0.099(2) 0.183(3) 0.032(6) Uani 0.5 1 d . U P A 2
C8A C 0.9388(9) 0.5532(8) 0.1740(8) 0.034(3) Uani 0.5 1 d . . P B 1
H8A H 0.872958 0.572970 0.131741 0.041 Uiso 0.5 1 d R U P B 1
C9A C 1.0055(8) 0.6357(8) 0.1745(8) 0.036(3) Uani 0.5 1 d . . P B 1
H9A H 1.030712 0.618394 0.128583 0.044 Uiso 0.5 1 d R U P B 1
C9 C 0.9301(8) 0.6237(7) 0.2033(8) 0.033(2) Uani 0.5 1 d . . P C 2
H9 H 0.875735 0.581227 0.179331 0.040 Uiso 0.5 1 d R U P C 2
C8 C 1.0159(10) 0.5629(8) 0.2026(8) 0.034(3) Uani 0.5 1 d . . P C 2
H8 H 1.046936 0.604314 0.175273 0.041 Uiso 0.5 1 d R U P C 2
C10A C 0.9522(8) 0.7314(4) 0.1392(6) 0.032(3) Uani 0.5 1 d G . P B 1
C11A C 0.9941(7) 0.7966(6) 0.0994(7) 0.040(3) Uani 0.5 1 d G . P B 1
H11A H 1.051853 0.780228 0.096017 0.048 Uiso 0.5 1 calc R U P B 1
C12A C 0.9514(8) 0.8857(6) 0.0646(8) 0.043(4) Uani 0.5 1 d G . P B 1
H12A H 0.980039 0.930284 0.037456 0.051 Uiso 0.5 1 calc R U P B 1
C13A C 0.8669(8) 0.9096(5) 0.0697(11) 0.042(5) Uani 0.5 1 d G . P B 1
H13A H 0.837771 0.970546 0.045876 0.051 Uiso 0.5 1 calc R U P B 1
C14A C 0.8251(7) 0.8444(7) 0.1094(10) 0.039(4) Uani 0.5 1 d G . P B 1
H14A H 0.767315 0.860752 0.112857 0.046 Uiso 0.5 1 calc R U P B 1
C15A C 0.8677(8) 0.7553(6) 0.1442(7) 0.041(4) Uani 0.5 1 d G . P B 1
H15A H 0.839127 0.710696 0.171419 0.049 Uiso 0.5 1 calc R U P B 1
C11 C 0.9471(6) 0.7625(7) 0.0988(8) 0.042(4) Uani 0.5 1 d G . P C 2
H11 H 1.003367 0.733600 0.101224 0.051 Uiso 0.5 1 calc R U P C 2
C12 C 0.9174(8) 0.8523(7) 0.0538(10) 0.052(5) Uani 0.5 1 d G . P C 2
H12 H 0.953456 0.884812 0.025479 0.063 Uiso 0.5 1 calc R U P C 2
C13 C 0.8350(9) 0.8946(6) 0.0503(12) 0.044(5) Uani 0.5 1 d G . P C 2
H13 H 0.814760 0.955987 0.019589 0.053 Uiso 0.5 1 calc R U P C 2
C14 C 0.7823(7) 0.8471(7) 0.0918(11) 0.045(4) Uani 0.5 1 d G . P C 2
H14 H 0.725974 0.875951 0.089444 0.054 Uiso 0.5 1 calc R U P C 2
C15 C 0.8119(7) 0.7572(7) 0.1368(7) 0.039(3) Uani 0.5 1 d G . P C 2
H15 H 0.775883 0.724740 0.165190 0.047 Uiso 0.5 1 calc R U P C 2
C10 C 0.8943(7) 0.7150(5) 0.1403(7) 0.027(3) Uani 0.5 1 d G . P C 2
C3A C 0.9568(10) 0.2613(5) 0.0980(11) 0.033(4) Uani 0.5 1 d G . P B 1
H3A H 0.958943 0.194575 0.085960 0.039 Uiso 0.5 1 calc R U P B 1
C4A C 1.0423(7) 0.3133(8) 0.1475(10) 0.035(4) Uani 0.5 1 d G . P B 1
H4A H 1.102848 0.282076 0.169424 0.042 Uiso 0.5 1 calc R U P B 1
C5A C 1.0391(5) 0.4109(8) 0.1651(8) 0.035(4) Uani 0.5 1 d G . P B 1
H5A H 1.097572 0.446450 0.199004 0.042 Uiso 0.5 1 calc R U P B 1
C6A C 0.9505(7) 0.4566(5) 0.1331(7) 0.028(3) Uani 0.5 1 d G U P B 1
C7A C 0.8651(5) 0.4046(6) 0.0835(8) 0.031(3) Uani 0.5 1 d G . P B 1
H7A H 0.804485 0.435824 0.061655 0.037 Uiso 0.5 1 calc R U P B 1
N3A N 0.8682(8) 0.3070(6) 0.0660(9) 0.028(3) Uani 0.5 1 d G . P B 1
C6 C 0.9966(7) 0.4677(6) 0.1449(8) 0.029(3) Uani 0.5 1 d G U P C 2
C7 C 0.9049(6) 0.4269(6) 0.0950(8) 0.028(3) Uani 0.5 1 d G U P C 2
H7 H 0.849303 0.464658 0.080368 0.034 Uiso 0.5 1 calc R U P C 2
N3 N 0.8947(8) 0.3307(7) 0.0666(10) 0.030(3) Uani 0.5 1 d G . P C 2
C3 C 0.9761(11) 0.2754(6) 0.0881(12) 0.050(6) Uani 0.5 1 d G U P C 2
H3 H 0.969128 0.209704 0.068668 0.060 Uiso 0.5 1 calc R U P C 2
C4 C 1.0678(9) 0.3162(9) 0.1379(12) 0.052(5) Uani 0.5 1 d G . P C 2
H4 H 1.123405 0.278448 0.152572 0.062 Uiso 0.5 1 calc R U P C 2
C5 C 1.0780(6) 0.4124(9) 0.1663(9) 0.041(4) Uani 0.5 1 d G . P C 2
H5 H 1.140631 0.440298 0.200375 0.049 Uiso 0.5 1 calc R U P C 2
Fe1 Fe 0.7643(4) 0.2616(3) 0.0028(5) 0.0249(8) Uani 0.5 1 d . . P . .
Ag1 Ag 0.8183(3) 0.0063(3) 0.2808(4) 0.0297(6) Uani 0.5 1 d . . P B 1
N1 N 0.8099(19) 0.1686(19) 0.120(2) 0.028(5) Uani 0.5 1 d . . P B 1
N1A N 0.7826(18) 0.1501(19) 0.118(2) 0.027(4) Uani 0.5 1 d . . P A 2
Ag1A Ag 0.8396(3) -0.0109(3) 0.2913(4) 0.0344(7) Uani 0.5 1 d . . P A 2
C1 C 0.824(2) 0.112(2) 0.184(3) 0.034(7) Uani 0.5 1 d . U P B 1
N2 N 0.7792(10) -0.1528(12) 0.4188(15) 0.023(3) Uani 0.5 1 d . . P B 1
N2A N 0.8147(12) -0.1724(14) 0.4295(16) 0.033(4) Uani 0.5 1 d . . P A 2
C2A C 0.8337(13) -0.1167(15) 0.3837(16) 0.030(4) Uani 0.5 1 d . . P A 2
C2 C 0.7983(12) -0.0964(14) 0.3725(16) 0.026(4) Uani 0.5 1 d . . P B 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
C1A N1A 1.11(5) . ?
C1A Ag1A 2.08(3) . ?
C8A H8A 0.9610 . ?
C8A C9A 1.547(15) . ?
C8A C6A 1.517(13) . ?
C9A H9A 0.9482 . ?
C9A C10A 1.529(13) . ?
C9 C9 1.97(2) 2_755 ?
C9 H9 0.9576 . ?
C9 C8 1.498(15) 2_755 ?
C9 C8 1.585(14) . ?
C9 C10 1.516(12) . ?
C8 C8 1.67(2) 2_755 ?
C8 H8 0.9491 . ?
C8 C6 1.526(13) . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C11 C10 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C10 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A N3A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A N3A 1.3900 . ?
C7A Fe1 2.474(10) . ?
N3A Fe1 2.065(10) 7_655 ?
N3A Fe1 1.579(10) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C7 H7 0.9500 . ?
C7 N3 1.3900 . ?
N3 C3 1.3900 . ?
N3 Fe1 2.043(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
Fe1 Fe1 0.525(6) 7_655 ?
Fe1 N1 2.00(3) . ?
Fe1 N1 1.89(3) 7_655 ?
Fe1 N1A 1.99(3) 7_655 ?
Fe1 N1A 2.20(3) . ?
Fe1 N2 2.03(2) 6 ?
Fe1 N2 1.97(2) 4_655 ?
Fe1 N2A 2.11(2) 4_655 ?
Fe1 N2A 2.02(2) 6 ?
Ag1 C1 2.08(4) . ?
Ag1 C2 2.08(2) . ?
N1 C1 1.15(5) . ?
Ag1A C2A 2.03(2) . ?
N2 C2 1.16(2) . ?
N2A C2A 1.15(3) . ?

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
N1A C1A Ag1A 172(3) . . ?
C9A C8A H8A 107.8 . . ?
C6A C8A H8A 106.8 . . ?
C6A C8A C9A 117.4(10) . . ?
C8A C9A H9A 107.6 . . ?
C10A C9A C8A 112.8(10) . . ?
C10A C9A H9A 108.7 . . ?
C9 C9 H9 139.8 2_755 . ?
C8 C9 H9 90.7 2_755 . ?
C8 C9 H9 105.8 . . ?
C8 C9 C8 65.3(9) 2_755 . ?
C8 C9 C10 157.5(9) 2_755 . ?
C10 C9 H9 106.4 . . ?
C10 C9 C8 121.4(9) . . ?
C9 C8 C9 79.1(9) 2_755 . ?
C9 C8 H8 105.6 . . ?
C9 C8 H8 82.0 2_755 . ?
C9 C8 C6 151.9(10) 2_755 . ?
C8 C8 H8 138.5 2_755 . ?
C6 C8 C9 121.0(10) . . ?
C6 C8 H8 107.9 . . ?
C11A C10A C9A 115.2(7) . . ?
C11A C10A C15A 120.0 . . ?
C15A C10A C9A 124.8(7) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C10 C15 H15 120.0 . . ?
C11 C10 C9 122.5(7) . . ?
C15 C10 C9 117.0(7) . . ?
C15 C10 C11 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A N3A 120.0 . . ?
N3A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C8A 123.7(8) . . ?
C7A C6A C8A 114.0(8) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A N3A 120.0 . . ?
C6A C7A Fe1 155.9(4) . . ?
N3A C7A H7A 120.0 . . ?
N3A C7A Fe1 36.1(4) . . ?
Fe1 C7A H7A 84.0 . . ?
C3A N3A Fe1 127.2(7) . . ?
C3A N3A Fe1 124.4(6) . 7_655 ?
C7A N3A C3A 120.0 . . ?
C7A N3A Fe1 112.7(7) . . ?
C7A N3A Fe1 115.5(6) . 7_655 ?
Fe1 N3A Fe1 6.2(4) . 7_655 ?
C7 C6 C8 122.6(8) . . ?
C7 C6 C5 120.0 . . ?
C5 C6 C8 115.5(8) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 N3 120.0 . . ?
N3 C7 H7 120.0 . . ?
C7 N3 C3 120.0 . . ?
C7 N3 Fe1 123.0(6) . . ?
C3 N3 Fe1 116.9(7) . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
N3A Fe1 N3A 173.8(7) . 7_655 ?
N3A Fe1 N1 111.2(7) . 7_655 ?
N3A Fe1 N1 84.0(7) . . ?
N3A Fe1 N1A 97.4(7) . 7_655 ?
N3A Fe1 N2 106.3(6) . 6 ?
N3A Fe1 N2 87.2(6) . 4_655 ?
N3A Fe1 N2A 102.3(6) . 4_655 ?
N3A Fe1 N2A 76.3(10) 7_655 4_655 ?
N3A Fe1 N2A 90.7(6) . 6 ?
N3 Fe1 N1A 103.4(8) . . ?
Fe1 Fe1 N3A 154.7(17) 7_655 . ?
Fe1 Fe1 N3A 19.1(15) 7_655 7_655 ?
Fe1 Fe1 N3 162.5(17) 7_655 . ?
Fe1 Fe1 N1 93.8(15) 7_655 7_655 ?
Fe1 Fe1 N1 71.0(15) 7_655 . ?
Fe1 Fe1 N1A 59.2(14) 7_655 . ?
Fe1 Fe1 N1A 107.7(16) 7_655 7_655 ?
Fe1 Fe1 N2 88.4(14) 7_655 4_655 ?
Fe1 Fe1 N2 76.6(13) 7_655 6 ?
Fe1 Fe1 N2A 92.6(14) 7_655 6 ?
Fe1 Fe1 N2A 73.0(13) 7_655 4_655 ?
N1 Fe1 N3A 74.9(11) 7_655 7_655 ?
N1 Fe1 N3A 89.9(11) . 7_655 ?
N1 Fe1 N1 164.8(3) 7_655 . ?
N1 Fe1 N1A 14.1(9) 7_655 7_655 ?
N1 Fe1 N2 86.3(10) . 6 ?
N1 Fe1 N2 90.2(10) 7_655 6 ?
N1 Fe1 N2 90.8(10) 7_655 4_655 ?
N1 Fe1 N2A 88.8(10) . 6 ?
N1 Fe1 N2A 86.5(10) . 4_655 ?
N1 Fe1 N2A 91.9(11) 7_655 6 ?
N1 Fe1 N2A 89.1(10) 7_655 4_655 ?
N1A Fe1 N3 89.7(7) 7_655 . ?
N1A Fe1 N1A 166.9(3) 7_655 . ?
N1A Fe1 N2A 89.4(10) 7_655 6 ?
N2 Fe1 N3A 91.7(10) 4_655 7_655 ?
N2 Fe1 N3A 74.1(9) 6 7_655 ?
N2 Fe1 N1 88.9(10) 4_655 . ?
N2 Fe1 N1A 92.9(10) 4_655 7_655 ?
N2 Fe1 N2 165.0(2) 4_655 6 ?
N2 Fe1 N2A 177.1(11) 4_655 6 ?
N2 Fe1 N2A 149.5(5) 6 4_655 ?
N2 Fe1 N2A 15.6(5) 4_655 4_655 ?
N2A Fe1 N3 89.2(5) 6 . ?
N2A Fe1 N1A 81.6(9) 4_655 . ?
N2A Fe1 N1A 91.1(10) 6 . ?
C2 Ag1 C1 174.5(9) . . ?
Fe1 N1 Fe1 15.2(3) 7_655 . ?
C1 N1 Fe1 172(2) . . ?
C1 N1 Fe1 157(2) . 7_655 ?
C1A N1A Fe1 169(2) . . ?
Fe1 N1A Fe1 13.1(3) 7_655 . ?
C2A Ag1A C1A 165.0(10) . . ?
N1 C1 Ag1 168(3) . . ?
Fe1 N2 Fe1 15.0(2) 4_645 6_556 ?
C2 N2 Fe1 171.3(12) . 6_556 ?
C2 N2 Fe1 173.6(13) . 4_645 ?
Fe1 N2A Fe1 14.4(2) 6_556 4_645 ?
N2A C2A Ag1A 168.7(15) . . ?
N2 C2 Ag1 174.5(15) . . ?

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
C8A C9A C10A C11A -155.8(7) . . . . ?
C8A C9A C10A C15A 23.9(11) . . . . ?
C8A C6A C7A N3A -163.6(8) . . . . ?
C8A C6A C7A Fe1 -168.7(13) . . . . ?
C9A C8A C6A C5A 49.8(12) . . . . ?
C9A C8A C6A C7A -147.3(8) . . . . ?
C9A C10A C11A C12A 179.7(9) . . . . ?
C9A C10A C15A C14A -179.7(9) . . . . ?
C9 C9 C8 C8 60.7(9) 2_755 . . 2_755 ?
C9 C9 C8 C6 158.9(12) 2_755 . . . ?
C9 C9 C10 C11 39.0(11) 2_755 . . . ?
C9 C9 C10 C15 -132.5(9) 2_755 . . . ?
C9 C8 C6 C7 128(2) 2_755 . . . ?
C9 C8 C6 C7 -3.5(14) . . . . ?
C9 C8 C6 C5 -167.9(8) . . . . ?
C9 C8 C6 C5 -37(3) 2_755 . . . ?
C8 C9 C8 C9 -60.7(9) 2_755 . . 2_755 ?
C8 C9 C8 C6 98.3(9) 2_755 . . . ?
C8 C9 C10 C11 86(3) 2_755 . . . ?
C8 C9 C10 C11 -15.4(13) . . . . ?
C8 C9 C10 C15 173.0(9) . . . . ?
C8 C9 C10 C15 -86(3) 2_755 . . . ?
C8 C8 C6 C7 58.3(14) 2_755 . . . ?
C8 C8 C6 C5 -106.1(13) 2_755 . . . ?
C8 C6 C7 N3 -163.7(10) . . . . ?
C8 C6 C5 C4 164.8(10) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C10 C9 -171.3(10) . . . . ?
C12 C11 C10 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C14 C15 C10 C9 171.8(9) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C10 C9 C8 C9 94.9(8) . . . 2_755 ?
C10 C9 C8 C8 155.6(11) . . . 2_755 ?
C10 C9 C8 C6 -106.1(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A N3A Fe1 Fe1 66(4) . . . 7_655 ?
C3A N3A Fe1 N1 -123.9(11) . . . 7_655 ?
C3A N3A Fe1 N1 57.2(11) . . . . ?
C3A N3A Fe1 N2 146.4(9) . . . 4_655 ?
C3A N3A Fe1 N2 -27.1(10) . . . 6 ?
C4A C3A N3A C7A 0.0 . . . . ?
C4A C3A N3A Fe1 -177.2(9) . . . 7_655 ?
C4A C3A N3A Fe1 175.9(10) . . . . ?
C4A C5A C6A C8A 161.9(9) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A N3A 0.0 . . . . ?
C5A C6A C7A Fe1 -5.2(13) . . . . ?
C6A C8A C9A C10A 138.0(9) . . . . ?
C6A C7A N3A C3A 0.0 . . . . ?
C6A C7A N3A Fe1 177.5(8) . . . 7_655 ?
C6A C7A N3A Fe1 -176.4(9) . . . . ?
C7A N3A Fe1 Fe1 -118(4) . . . 7_655 ?
C7A N3A Fe1 N1 -126.7(10) . . . . ?
C7A N3A Fe1 N1 52.2(12) . . . 7_655 ?
C7A N3A Fe1 N2 -37.5(8) . . . 4_655 ?
C7A N3A Fe1 N2 149.0(7) . . . 6 ?
N3A C3A C4A C5A 0.0 . . . . ?
C6 C7 N3 C3 0.0 . . . . ?
C6 C7 N3 Fe1 175.4(9) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 N3 C3 C4 0.0 . . . . ?
N3 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C7 N3 0.0 . . . . ?
Fe1 C7A N3A C3A 176.4(9) . . . . ?
Fe1 C7A N3A Fe1 -6.1(4) . . . 7_655 ?
Fe1 N3A Fe1 N1 -9(4) 7_655 . . . ?
Fe1 N3A Fe1 N1 170(4) 7_655 . . 7_655 ?
Fe1 N3A Fe1 N2 -93(4) 7_655 . . 6 ?
Fe1 N3A Fe1 N2 80(4) 7_655 . . 4_655 ?
Fe1 N3 C3 C4 -175.6(9) . . . . ?
Fe1 N1 C1 Ag1 -4(20) 7_655 . . . ?
Fe1 N2A C2A Ag1A -18(14) 4_645 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
