# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_260k
_database_code_depnum_ccdc_archive 'CCDC 1897816'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2648(5)
_cell_length_b                   14.7116(6)
_cell_length_c                   16.7500(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3022.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0695 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9072. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24281
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      260
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             3456
_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         0.416
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+1.8773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
4. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
5. Others
 Fixed Sof: N1(0.66) C1(0.66) H1(0.66) C2(0.66) H2(0.66) C3(0.66) C4(0.66)
 H4(0.66) C5(0.66) H5(0.66) C6(0.66) H6(0.66) C7(0.66) H7(0.66) C8(0.66)
 C9(0.66) H9(0.66) C10(0.66) H10(0.66) C11(0.66) H11(0.66) C12(0.66) H12(0.66)
 C13(0.66) H13(0.66) N1A(0.34) C1A(0.34) H1A(0.34) C2A(0.34) H2A(0.34)
 C3A(0.34) C4A(0.34) H4A(0.34) C5A(0.34) H5A(0.34) C6A(0.34) H6A(0.34)
 C7A(0.34) H7A(0.34) C8A(0.34) C9A(0.34) H9A(0.34) C10A(0.34) H10A(0.34)
 C11A(0.34) H11A(0.34) C12A(0.34) H12A(0.34) C13A(0.34) H13A(0.34)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
  C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A)
6.b Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C8A(C9A,C10A,C11A,C12A,C13A)
;
_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 0.21748(2) 1.04449(2) 0.26839(2) 0.04994(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.02857(12) Uani 1 2 d S T P . .
N2 N 0.3970(2) 0.96545(17) 0.59849(14) 0.0444(6) Uani 1 1 d . . . . .
N3 N 0.36357(18) 1.02494(16) 0.42418(14) 0.0416(6) Uani 1 1 d . . . . .
C14 C 0.3560(2) 0.9573(2) 0.65848(18) 0.0462(7) Uani 1 1 d . . . . .
C15 C 0.3090(2) 1.0362(2) 0.37053(17) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.50463(19) 0.85681(16) 0.46214(13) 0.0423(6) Uani 0.66 1 d D . . A 1
C1 C 0.4235(14) 0.7987(9) 0.469(2) 0.0522(17) Uani 0.66 1 d D . . A 1
H1 H 0.358794 0.818247 0.492816 0.063 Uiso 0.66 1 calc R . . A 1
C2 C 0.4310(4) 0.7099(4) 0.4437(4) 0.0457(12) Uani 0.66 1 d D . . A 1
H2 H 0.371337 0.671523 0.449680 0.055 Uiso 0.66 1 calc R . . A 1
C3 C 0.5255(4) 0.6766(3) 0.4091(3) 0.0400(10) Uani 0.66 1 d D . . A 1
C4 C 0.6119(4) 0.7370(3) 0.4017(4) 0.0479(13) Uani 0.66 1 d D . . A 1
H4 H 0.676402 0.719133 0.377106 0.058 Uiso 0.66 1 calc R . . A 1
C5 C 0.6002(6) 0.8255(6) 0.4318(9) 0.0482(18) Uani 0.66 1 d D . . A 1
H5 H 0.660153 0.864214 0.430956 0.058 Uiso 0.66 1 calc R . . A 1
C6 C 0.5354(4) 0.5837(3) 0.3808(3) 0.0506(11) Uani 0.66 1 d . . . A 1
H6 H 0.593545 0.570750 0.347038 0.061 Uiso 0.66 1 calc R . . A 1
C7 C 0.4692(4) 0.5158(3) 0.3986(3) 0.0436(10) Uani 0.66 1 d . . . A 1
H7 H 0.413252 0.528520 0.434387 0.052 Uiso 0.66 1 calc R . . A 1
C8 C 0.4747(4) 0.4209(3) 0.3675(3) 0.0445(13) Uani 0.66 1 d . . . A 1
C9 C 0.3941(5) 0.3598(4) 0.3904(5) 0.0526(13) Uani 0.66 1 d G . . A 1
H9 H 0.337899 0.378746 0.423780 0.063 Uiso 0.66 1 calc R . . A 1
C10 C 0.3976(9) 0.2705(4) 0.3636(10) 0.0667(17) Uani 0.66 1 d G . . A 1
H10 H 0.343704 0.229635 0.378899 0.080 Uiso 0.66 1 calc R . . A 1
C11 C 0.4817(11) 0.2423(4) 0.3137(12) 0.0770(17) Uani 0.66 1 d G . . A 1
H11 H 0.483996 0.182491 0.295729 0.092 Uiso 0.66 1 calc R . . A 1
C12 C 0.5622(10) 0.3034(5) 0.2908(9) 0.102(2) Uani 0.66 1 d G . . A 1
H12 H 0.618484 0.284458 0.257440 0.123 Uiso 0.66 1 calc R . . A 1
C13 C 0.5588(5) 0.3927(4) 0.3177(5) 0.086(2) Uani 0.66 1 d G . . A 1
H13 H 0.612681 0.433570 0.302320 0.103 Uiso 0.66 1 calc R . . A 1
N1A N 0.50463(19) 0.85681(16) 0.46214(13) 0.0423(6) Uani 0.34 1 d D . . A 2
C1A C 0.413(3) 0.8092(17) 0.479(5) 0.0522(17) Uani 0.34 1 d D . . A 2
H1A H 0.355368 0.841744 0.500841 0.063 Uiso 0.34 1 calc R . . A 2
C2A C 0.3946(10) 0.7163(9) 0.4656(8) 0.0457(12) Uani 0.34 1 d D . . A 2
H2A H 0.329185 0.688599 0.479724 0.055 Uiso 0.34 1 calc R . . A 2
C3A C 0.4792(9) 0.6674(8) 0.4307(6) 0.0400(10) Uani 0.34 1 d D . . A 2
C4A C 0.5716(10) 0.7152(8) 0.4120(9) 0.0479(13) Uani 0.34 1 d D . . A 2
H4A H 0.630807 0.683690 0.391020 0.058 Uiso 0.34 1 calc R . . A 2
C5A C 0.5811(14) 0.8085(11) 0.4229(19) 0.0482(18) Uani 0.34 1 d D . . A 2
H5A H 0.641843 0.838411 0.402518 0.058 Uiso 0.34 1 calc R . . A 2
C6A C 0.4657(9) 0.5699(7) 0.4146(7) 0.0506(11) Uani 0.34 1 d . . . A 2
H6A H 0.407286 0.541610 0.439834 0.061 Uiso 0.34 1 calc R . . A 2
C7A C 0.5255(8) 0.5189(7) 0.3696(6) 0.0436(10) Uani 0.34 1 d . . . A 2
H7A H 0.584926 0.547796 0.346249 0.052 Uiso 0.34 1 calc R . . A 2
C8A C 0.5135(9) 0.4194(7) 0.3491(8) 0.0445(13) Uani 0.34 1 d . . . A 2
C9A C 0.4191(11) 0.3777(10) 0.3767(11) 0.0526(13) Uani 0.34 1 d G . . A 2
H9A H 0.370315 0.410081 0.408363 0.063 Uiso 0.34 1 calc R . . A 2
C10A C 0.3976(17) 0.2877(11) 0.357(2) 0.0667(17) Uani 0.34 1 d G . . A 2
H10A H 0.334363 0.259808 0.375637 0.080 Uiso 0.34 1 calc R . . A 2
C11A C 0.470(2) 0.2393(10) 0.310(3) 0.0770(17) Uani 0.34 1 d G . . A 2
H11A H 0.456043 0.179094 0.296768 0.092 Uiso 0.34 1 calc R . . A 2
C12A C 0.565(2) 0.2810(11) 0.282(2) 0.102(2) Uani 0.34 1 d G . . A 2
H12A H 0.613677 0.248653 0.250626 0.123 Uiso 0.34 1 calc R . . A 2
C13A C 0.5864(11) 0.3710(10) 0.3018(12) 0.086(2) Uani 0.34 1 d G . . A 2
H13A H 0.649631 0.398927 0.283351 0.103 Uiso 0.34 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C14 2.050(3) 2_574 ?
Ag1 C15 2.050(3) . ?
Fe1 N2 2.139(2) 5_676 ?
Fe1 N2 2.139(2) . ?
Fe1 N3 2.132(2) . ?
Fe1 N3 2.132(2) 5_676 ?
Fe1 N1 2.201(2) . ?
Fe1 N1 2.201(2) 5_676 ?
Fe1 N1A 2.201(2) . ?
N2 C14 1.130(4) . ?
N3 C15 1.133(3) . ?
N1 C1 1.318(7) . ?
N1 C5 1.358(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(6) . ?
C3 C4 1.388(6) . ?
C3 C6 1.452(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.321(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.491(7) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
N1A C1A 1.355(12) . ?
N1A C5A 1.348(12) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.402(13) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.391(10) . ?
C3A C4A 1.370(11) . ?
C3A C6A 1.469(15) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(13) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.293(14) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.510(14) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9300 . ?

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
C15 Ag1 C14 171.72(12) . 2_574 ?
N2 Fe1 N2 180.00(8) 5_676 . ?
N2 Fe1 N1 90.58(9) . . ?
N2 Fe1 N1 89.43(9) . 5_676 ?
N2 Fe1 N1 89.42(9) 5_676 . ?
N2 Fe1 N1 90.58(9) 5_676 5_676 ?
N2 Fe1 N1A 89.42(9) 5_676 . ?
N2 Fe1 N1A 90.58(9) . . ?
N3 Fe1 N2 87.89(9) . 5_676 ?
N3 Fe1 N2 87.89(9) 5_676 . ?
N3 Fe1 N2 92.11(9) . . ?
N3 Fe1 N2 92.11(9) 5_676 5_676 ?
N3 Fe1 N3 180.00(13) . 5_676 ?
N3 Fe1 N1 90.76(9) 5_676 5_676 ?
N3 Fe1 N1 90.76(9) . . ?
N3 Fe1 N1 89.24(9) 5_676 . ?
N3 Fe1 N1 89.24(9) . 5_676 ?
N3 Fe1 N1A 89.24(9) 5_676 . ?
N3 Fe1 N1A 90.76(9) . . ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 166.9(3) . . ?
C15 N3 Fe1 164.0(2) . . ?
N2 C14 Ag1 174.6(3) . 2_575 ?
N3 C15 Ag1 173.9(3) . . ?
C1 N1 Fe1 125.1(4) . . ?
C1 N1 C5 117.8(5) . . ?
C5 N1 Fe1 117.0(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(7) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 116.7(4) . . ?
C2 C3 C6 122.6(5) . . ?
C4 C3 C6 120.7(4) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C3 C6 H6 117.0 . . ?
C7 C6 C3 125.9(5) . . ?
C7 C6 H6 117.0 . . ?
C6 C7 H7 116.5 . . ?
C6 C7 C8 126.9(5) . . ?
C8 C7 H7 116.5 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 121.6(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C1A N1A Fe1 114.5(8) . . ?
C5A N1A Fe1 131.5(7) . . ?
C5A N1A C1A 113.9(10) . . ?
N1A C1A H1A 116.4 . . ?
N1A C1A C2A 127.3(14) . . ?
C2A C1A H1A 116.4 . . ?
C1A C2A H2A 121.6 . . ?
C3A C2A C1A 116.7(12) . . ?
C3A C2A H2A 121.6 . . ?
C2A C3A C6A 119.8(10) . . ?
C4A C3A C2A 116.7(10) . . ?
C4A C3A C6A 123.5(10) . . ?
C3A C4A H4A 118.5 . . ?
C3A C4A C5A 123.1(12) . . ?
C5A C4A H4A 118.5 . . ?
N1A C5A C4A 121.8(13) . . ?
N1A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C3A C6A H6A 116.2 . . ?
C7A C6A C3A 127.6(10) . . ?
C7A C6A H6A 116.2 . . ?
C6A C7A H7A 115.1 . . ?
C6A C7A C8A 129.8(10) . . ?
C8A C7A H7A 115.1 . . ?
C9A C8A C7A 115.6(8) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A C7A 124.2(8) . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 179(2) . . . . ?
Fe1 N1 C5 C4 -176.5(9) . . . . ?
Fe1 N1A C1A C2A -176(6) . . . . ?
Fe1 N1A C5A C4A 173.4(15) . . . . ?
N1 C1 C2 C3 1(5) . . . . ?
C1 N1 C5 C4 6(3) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C6 -179(2) . . . . ?
C2 C3 C4 C5 2.4(11) . . . . ?
C2 C3 C6 C7 -15.4(8) . . . . ?
C3 C4 C5 N1 -5.5(17) . . . . ?
C3 C6 C7 C8 177.0(5) . . . . ?
C4 C3 C6 C7 165.3(6) . . . . ?
C5 N1 C1 C2 -3(4) . . . . ?
C6 C3 C4 C5 -178.2(9) . . . . ?
C6 C7 C8 C9 -176.9(6) . . . . ?
C6 C7 C8 C13 4.1(9) . . . . ?
C7 C8 C9 C10 -179.0(8) . . . . ?
C7 C8 C13 C12 179.0(8) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N1A C1A C2A C3A -1(10) . . . . ?
C1A N1A C5A C4A -9(5) . . . . ?
C1A C2A C3A C4A 0(5) . . . . ?
C1A C2A C3A C6A -179(4) . . . . ?
C2A C3A C4A C5A -3(3) . . . . ?
C2A C3A C6A C7A 165.4(13) . . . . ?
C3A C4A C5A N1A 9(4) . . . . ?
C3A C6A C7A C8A -178.0(11) . . . . ?
C4A C3A C6A C7A -14(2) . . . . ?
C5A N1A C1A C2A 6(9) . . . . ?
C6A C3A C4A C5A 176(2) . . . . ?
C6A C7A C8A C9A 6.4(18) . . . . ?
C6A C7A C8A C13A -177.4(14) . . . . ?
C7A C8A C9A C10A 176.3(17) . . . . ?
C7A C8A C13A C12A -176.0(18) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1897820'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.025 Ang.
RESPONSE: The is caused by the poor diffraction of the crystal in which the Fe(II) ions are located at intermediate HS0.5LS0.5 state at 155 K
;
_vrf_PLAT971_a                   
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From Ag1             2.92 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag1
;
_vrf_PLAT971_a_2                 
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Ag2             2.86 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag2
;
_vrf_PLAT971_a_3                 
;
PROBLEM: Check Calcd Resid. Dens.  0.94A   From Ag2             2.76 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag2
;
_vrf_PLAT971_a_4                 
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From C2              2.67 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag1 which is connected to C2
;
_vrf_PLAT971_a_5                 
;
PROBLEM: Check Calcd Resid. Dens.  1.22A   From Ag1             2.58 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag1
;
_vrf_PLAT971_a_6                 
;
PROBLEM: Check Calcd Resid. Dens.  1.04A   From Ag2             2.56 eA-3
RESPONSE: This is caused by the Fourier truncation errors of Ag2
;
# Added during the CSD deposition process: Monday 18 February 2019 11:52 AM
# end Validation Reply Form

_audit_creation_date             2018-11-05
_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         'C28 H20 Ag2 Fe N8'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6055(9)
_cell_length_b                   15.7668(9)
_cell_length_c                   12.7192(12)
_cell_angle_alpha                89.779(8)
_cell_angle_beta                 126.671(7)
_cell_angle_gamma                92.338(6)
_cell_volume                     1382.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.4800
_cell_measurement_theta_min      2.7770
_shelx_estimated_absorpt_T_max   0.301
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    15.668
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.208
_exptl_transmission_factor_min   0.200
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13481
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        62.992
_diffrn_reflns_theta_max         62.992
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3575
_reflns_number_total             4454
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.788
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0980
_refine_ls_restrained_S_all      1.056
_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)+(0.1640P)²+13.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2651
_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(C4) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C11(H11), C13(H13), C29(H29), C28(H28), C18(H18),
 C24(H24), C5(H5), C17(H17), C16(H16), C20(H20), C6(H6), C10(H10), C8(H8),
 C23(H23), C27(H27), C14(H14), C15(H15), C9(H9)
;
_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 -0.47592(13) 0.70011(5) 0.19050(9) 0.0273(3) Uani 1 1 d . . . . .
Ag2 Ag -0.50543(13) 0.21124(5) 0.31847(9) 0.0273(4) Uani 1 1 d . . . . .
Fe2 Fe -0.500000 0.000000 0.000000 0.0195(6) Uani 1 2 d S T P . .
Fe1 Fe -0.500000 0.500000 0.500000 0.0180(6) Uani 1 2 d S T P . .
N1 N -0.4846(14) 0.5660(6) 0.3762(9) 0.020(2) Uani 1 1 d . U . . .
N6 N -0.2143(15) 0.5219(6) 0.6374(11) 0.022(2) Uani 1 1 d . . . . .
N3 N -0.4571(14) 0.3974(6) 0.4413(10) 0.023(2) Uani 1 1 d . . . . .
N4 N -0.5077(15) 0.0629(6) 0.1431(10) 0.023(2) Uani 1 1 d . U . . .
N2 N -0.5593(17) 0.8798(6) 0.0520(11) 0.029(2) Uani 1 1 d . . . . .
N5 N -0.1845(18) -0.0218(6) 0.1482(12) 0.032(3) Uani 1 1 d . . . . .
N8 N 0.7638(17) 0.6543(6) 1.1439(11) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.7593(16) -0.1628(7) 0.6405(11) 0.031(2) Uani 1 1 d . . . . .
C4 C -0.5095(19) 0.1148(8) 0.2092(13) 0.029(3) Uani 1 1 d . U . . .
C7 C 0.201(2) -0.0677(8) 0.3347(14) 0.029(3) Uani 1 1 d . . . . .
C1 C -0.4751(19) 0.6102(8) 0.3112(13) 0.027(3) Uani 1 1 d . . . . .
C21 C -0.138(2) 0.5335(8) 0.7653(13) 0.030(3) Uani 1 1 d . . . . .
H21 H -0.221173 0.527639 0.788825 0.036 Uiso 1 1 calc R . . . .
C26 C 0.835(2) 0.6805(8) 0.9906(14) 0.032(3) Uani 1 1 d . U . . .
H26 H 0.791604 0.683099 0.903973 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5150(18) -0.1305(9) 0.4146(13) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.468902 -0.139450 0.327967 0.036 Uiso 1 1 calc R . . . .
C13 C 0.8324(19) -0.1813(10) 0.4873(15) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.794367 -0.179157 0.401921 0.047 Uiso 1 1 calc R . . . .
C2 C -0.5416(18) 0.8155(8) 0.0954(13) 0.026(3) Uani 1 1 d . . . . .
C29 C 0.9489(19) 0.6772(8) 1.2405(15) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.987601 0.677387 1.326150 0.042 Uiso 1 1 calc R . . . .
C12 C 0.7088(19) -0.1577(8) 0.5171(14) 0.032(3) Uani 1 1 d . . . . .
C28 C 1.084(2) 0.7004(8) 1.2206(16) 0.037(3) Uani 1 1 d . . . . .
H28 H 1.212001 0.713641 1.291456 0.044 Uiso 1 1 calc R . . . .
C18 C 0.106(2) 0.5504(8) 0.6983(15) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.185640 0.555571 0.671371 0.040 Uiso 1 1 calc R . . . .
C3 C -0.455(2) 0.3299(9) 0.4048(13) 0.030(3) Uani 1 1 d . . . . .
C22 C 0.185(2) 0.5647(7) 0.8306(13) 0.026(3) Uani 1 1 d . . . . .
C24 C 0.5122(19) 0.6268(8) 0.9145(13) 0.030(3) Uani 1 1 d . . . . .
H24 H 0.468926 0.635964 0.828874 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7126(19) 0.6536(8) 1.0219(13) 0.029(3) Uani 1 1 d . . . . .
C5 C -0.0691(19) -0.0370(9) 0.1140(13) 0.029(3) Uani 1 1 d . . . . .
H5 H -0.119210 -0.032143 0.026225 0.035 Uiso 1 1 calc R . . . .
C17 C -0.085(2) 0.5291(8) 0.6094(14) 0.031(3) Uani 1 1 d . . . . .
H17 H -0.130705 0.518604 0.523215 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9359(19) -0.1870(9) 0.7338(14) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.973212 -0.189195 0.819073 0.037 Uiso 1 1 calc R . . . .
C20 C 0.0562(19) 0.5535(8) 0.8637(13) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.100566 0.559410 0.950368 0.035 Uiso 1 1 calc R . . . .
C6 C 0.123(2) -0.0598(9) 0.2026(14) 0.034(3) Uani 1 1 d . . . . .
H6 H 0.198406 -0.069518 0.173807 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3995(18) -0.0940(8) 0.4358(14) 0.030(3) Uani 1 1 d . . . . .
H10 H 0.448389 -0.083994 0.522713 0.035 Uiso 1 1 calc R . . . .
C8 C 0.084(2) -0.0490(8) 0.3711(14) 0.032(3) Uani 1 1 d . U . . .
H8 H 0.131149 -0.050125 0.458624 0.038 Uiso 1 1 calc R . . . .
C23 C 0.387(2) 0.5895(8) 0.9340(14) 0.029(3) Uani 1 1 d . . . . .
H23 H 0.434075 0.578790 1.019956 0.035 Uiso 1 1 calc R . . . .
C27 C 1.029(2) 0.7039(10) 1.0960(17) 0.044(4) Uani 1 1 d . . . . .
H27 H 1.117969 0.721301 1.080150 0.053 Uiso 1 1 calc R . . . .
C14 C 1.018(2) -0.2089(11) 0.5904(18) 0.050(4) Uani 1 1 d . . . . .
H14 H 1.103322 -0.226378 0.573796 0.060 Uiso 1 1 calc R . . . .
C15 C 1.067(2) -0.2092(10) 0.7116(16) 0.045(4) Uani 1 1 d . . . . .
H15 H 1.190413 -0.224412 0.781269 0.055 Uiso 1 1 calc R . . . .
C9 C -0.106(2) -0.0286(9) 0.2745(13) 0.035(3) Uani 1 1 d . . . . .
H9 H -0.185004 -0.019014 0.300457 0.042 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 N8 2.591(11) 1_454 ?
Ag1 C1 2.083(12) . ?
Ag1 C2 2.083(13) . ?
Ag2 N7 2.617(12) 2_556 ?
Ag2 C4 2.049(13) . ?
Ag2 C3 2.067(14) . ?
Fe2 N4 2.113(10) . ?
Fe2 N4 2.113(10) 2_455 ?
Fe2 N2 2.146(11) 1_545 ?
Fe2 N2 2.146(11) 2_465 ?
Fe2 N5 2.236(12) . ?
Fe2 N5 2.236(12) 2_455 ?
Fe1 N1 1.950(10) . ?
Fe1 N1 1.950(10) 2_466 ?
Fe1 N6 2.006(10) 2_466 ?
Fe1 N6 2.006(10) . ?
Fe1 N3 1.923(10) 2_466 ?
Fe1 N3 1.923(10) . ?
N1 C1 1.117(16) . ?
N6 C21 1.351(17) . ?
N6 C17 1.357(17) . ?
N3 C3 1.168(17) . ?
N4 C4 1.182(17) . ?
N2 C2 1.125(16) . ?
N5 C5 1.330(18) . ?
N5 C9 1.326(19) . ?
N8 C29 1.340(18) . ?
N8 C25 1.336(18) . ?
N7 C12 1.360(19) . ?
N7 C16 1.324(17) . ?
C7 C6 1.40(2) . ?
C7 C10 1.472(19) . ?
C7 C8 1.38(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.38(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.38(2) . ?
C26 C27 1.42(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.457(19) . ?
C11 C10 1.327(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.39(2) . ?
C13 C14 1.42(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.37(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.36(2) . ?
C18 H18 0.9300 . ?
C18 C22 1.40(2) . ?
C18 C17 1.35(2) . ?
C22 C20 1.410(19) . ?
C22 C23 1.46(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.47(2) . ?
C24 C23 1.35(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(19) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.38(2) . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.39(2) . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.33(3) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?

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 N8 107.7(4) . 1_454 ?
C1 Ag1 C2 155.0(5) . . ?
C2 Ag1 N8 96.8(4) . 1_454 ?
C4 Ag2 N7 105.4(4) . 2_556 ?
C4 Ag2 C3 160.4(5) . . ?
C3 Ag2 N7 93.4(4) . 2_556 ?
N4 Fe2 N4 180.0 2_455 . ?
N4 Fe2 N2 89.3(4) . 2_465 ?
N4 Fe2 N2 89.3(4) 2_455 1_545 ?
N4 Fe2 N2 90.7(4) . 1_545 ?
N4 Fe2 N2 90.7(4) 2_455 2_465 ?
N4 Fe2 N5 89.1(4) 2_455 . ?
N4 Fe2 N5 90.9(4) . . ?
N4 Fe2 N5 89.1(4) . 2_455 ?
N4 Fe2 N5 90.9(4) 2_455 2_455 ?
N2 Fe2 N2 180.0(7) 2_465 1_545 ?
N2 Fe2 N5 87.6(4) 2_465 2_455 ?
N2 Fe2 N5 92.4(4) 2_465 . ?
N2 Fe2 N5 87.6(4) 1_545 . ?
N2 Fe2 N5 92.4(4) 1_545 2_455 ?
N5 Fe2 N5 180.0 . 2_455 ?
N1 Fe1 N1 180.0(6) . 2_466 ?
N1 Fe1 N6 89.9(4) . . ?
N1 Fe1 N6 90.1(4) 2_466 . ?
N1 Fe1 N6 89.9(4) 2_466 2_466 ?
N1 Fe1 N6 90.1(4) . 2_466 ?
N6 Fe1 N6 180.0(7) 2_466 . ?
N3 Fe1 N1 89.2(4) 2_466 . ?
N3 Fe1 N1 90.8(4) . . ?
N3 Fe1 N1 90.8(4) 2_466 2_466 ?
N3 Fe1 N1 89.2(4) . 2_466 ?
N3 Fe1 N6 91.5(4) . . ?
N3 Fe1 N6 91.5(4) 2_466 2_466 ?
N3 Fe1 N6 88.5(4) . 2_466 ?
N3 Fe1 N6 88.5(4) 2_466 . ?
N3 Fe1 N3 180.0 2_466 . ?
C1 N1 Fe1 173.7(10) . . ?
C21 N6 Fe1 121.7(9) . . ?
C21 N6 C17 115.1(11) . . ?
C17 N6 Fe1 123.2(9) . . ?
C3 N3 Fe1 169.5(10) . . ?
C4 N4 Fe2 164.3(10) . . ?
C2 N2 Fe2 162.5(10) . 1_565 ?
C5 N5 Fe2 122.2(9) . . ?
C9 N5 Fe2 121.5(10) . . ?
C9 N5 C5 116.0(12) . . ?
C29 N8 Ag1 113.0(9) . 1_656 ?
C25 N8 Ag1 120.7(9) . 1_656 ?
C25 N8 C29 116.8(12) . . ?
C12 N7 Ag2 121.3(9) . 2_556 ?
C16 N7 Ag2 112.5(9) . 2_556 ?
C16 N7 C12 117.5(12) . . ?
N4 C4 Ag2 175.7(12) . . ?
C6 C7 C10 123.9(12) . . ?
C8 C7 C6 117.2(13) . . ?
C8 C7 C10 118.9(12) . . ?
N1 C1 Ag1 174.3(11) . . ?
N6 C21 H21 117.7 . . ?
N6 C21 C20 124.6(12) . . ?
C20 C21 H21 117.7 . . ?
C25 C26 H26 121.4 . . ?
C25 C26 C27 117.2(13) . . ?
C27 C26 H26 121.4 . . ?
C12 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C10 C11 C12 124.7(13) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.3(15) . . ?
C14 C13 H13 120.8 . . ?
N2 C2 Ag1 173.6(11) . . ?
N8 C29 H29 118.0 . . ?
N8 C29 C28 123.9(14) . . ?
C28 C29 H29 118.0 . . ?
N7 C12 C11 117.5(12) . . ?
N7 C12 C13 121.8(13) . . ?
C13 C12 C11 120.7(13) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(15) . . ?
C27 C28 H28 120.4 . . ?
C22 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C22 120.5(12) . . ?
N3 C3 Ag2 169.7(11) . . ?
C18 C22 C20 116.1(12) . . ?
C18 C22 C23 125.3(12) . . ?
C20 C22 C23 118.6(12) . . ?
C25 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.2(12) . . ?
N8 C25 C26 123.7(13) . . ?
N8 C25 C24 118.0(12) . . ?
C26 C25 C24 118.1(12) . . ?
N5 C5 H5 118.1 . . ?
N5 C5 C6 123.7(12) . . ?
C6 C5 H5 118.1 . . ?
N6 C17 H17 117.7 . . ?
C18 C17 N6 124.6(12) . . ?
C18 C17 H17 117.7 . . ?
N7 C16 H16 118.2 . . ?
N7 C16 C15 123.6(14) . . ?
C15 C16 H16 118.2 . . ?
C21 C20 C22 119.0(12) . . ?
C21 C20 H20 120.5 . . ?
C22 C20 H20 120.5 . . ?
C7 C6 C5 119.1(12) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C7 C10 H10 116.9 . . ?
C11 C10 C7 126.2(13) . . ?
C11 C10 H10 116.9 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(13) . . ?
C9 C8 H8 120.6 . . ?
C22 C23 H23 117.5 . . ?
C24 C23 C22 125.0(12) . . ?
C24 C23 H23 117.5 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(14) . . ?
C28 C27 H27 120.5 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(16) . . ?
C15 C14 H14 120.7 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.1(15) . . ?
C14 C15 H15 120.0 . . ?
N5 C9 C8 125.1(14) . . ?
N5 C9 H9 117.5 . . ?
C8 C9 H9 117.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT_971_global             
;
PROBLEM: ALERT: Check Calcd Resid. Dens.
RESPONSE: The residual electron density peaks should be ghost peaks caused by the Ag atoms.
;
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897819'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_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(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5839(3)
_cell_length_b                   16.1495(4)
_cell_length_c                   12.6794(4)
_cell_angle_alpha                90
_cell_angle_beta                 126.348(2)
_cell_angle_gamma                90
_cell_volume                     1415.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    185
_cell_measurement_theta_max      74.9740
_cell_measurement_theta_min      5.4590
_shelx_estimated_absorpt_T_max   0.307
_shelx_estimated_absorpt_T_min   0.253
_exptl_absorpt_coefficient_mu    15.302
_exptl_absorpt_correction_T_max  0.208
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orangered
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9179
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.192
_diffrn_reflns_theta_min         5.124
_diffrn_ambient_temperature      185
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2411
_reflns_number_total             2807
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.107
_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)+(0.1004P)²+2.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1666
_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:
 C9(H9), C7(H7), C3(H3), C6(H6), C4(H4), C8(H8), C11(H11), C12(H12), C14(H14),
 C13(H13)
;
_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 -0.52625(7) 0.29699(2) 0.31584(4) 0.0377(2) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0272(3) Uani 1 2 d S T P . .
N1 N -0.5143(8) 0.4386(3) 0.1435(5) 0.0355(11) Uani 1 1 d . . . . .
N3 N -0.1827(7) 0.5219(3) 0.1484(5) 0.0325(10) Uani 1 1 d . . . . .
N4 N 0.7756(8) 0.6587(4) 0.6410(5) 0.0423(12) Uani 1 1 d . . . . .
C1 C -0.5240(9) 0.3922(4) 0.2061(6) 0.0378(13) Uani 1 1 d . . . . .
C2 C -0.4665(10) 0.1814(4) 0.4052(6) 0.0378(13) Uani 1 1 d . . . . .
C9 C 0.5272(9) 0.6281(4) 0.4141(6) 0.0396(13) Uani 1 1 d . . . . .
H9 H 0.482579 0.635323 0.325880 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2097(9) 0.5666(3) 0.3358(6) 0.0339(12) Uani 1 1 d . . . . .
C7 C -0.1050(10) 0.5269(4) 0.2755(6) 0.0402(14) Uani 1 1 d . . . . .
H7 H -0.184747 0.515381 0.302771 0.048 Uiso 1 1 calc R . . . .
C3 C -0.0656(10) 0.5376(4) 0.1136(6) 0.0412(14) Uani 1 1 d . . . . .
H3 H -0.118214 0.534732 0.023385 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7212(9) 0.6570(4) 0.5170(6) 0.0390(13) Uani 1 1 d . . . . .
C6 C 0.0862(10) 0.5482(4) 0.3698(6) 0.0408(14) Uani 1 1 d . . . . .
H6 H 0.134036 0.550283 0.459225 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1296(10) 0.5578(4) 0.2030(7) 0.0440(15) Uani 1 1 d . . . . .
H4 H 0.207872 0.565705 0.173655 0.053 Uiso 1 1 calc R . . . .
C8 C 0.4066(10) 0.5920(4) 0.4351(6) 0.0397(13) Uani 1 1 d . . . . .
H8 H 0.455517 0.582304 0.523655 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8495(11) 0.6801(5) 0.4888(8) 0.0521(17) Uani 1 1 d . . . . .
H11 H 0.810205 0.677755 0.401345 0.062 Uiso 1 1 calc R . . . .
C12 C 1.0318(11) 0.7061(5) 0.5873(10) 0.063(2) Uani 1 1 d . . . . .
H12 H 1.118687 0.723698 0.568643 0.075 Uiso 1 1 calc R . . . .
C14 C 0.9572(11) 0.6827(5) 0.7367(8) 0.0507(16) Uani 1 1 d . . . . .
H14 H 0.996424 0.683248 0.824189 0.061 Uiso 1 1 calc R . . . .
C13 C 1.0878(12) 0.7064(5) 0.7144(10) 0.059(2) Uani 1 1 d . . . . .
H13 H 1.214818 0.722753 0.784870 0.071 Uiso 1 1 calc R . . . .
N2 N -0.4486(8) 0.1170(3) 0.4455(5) 0.0376(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.604(6) 3_566 ?
Ag1 C1 2.082(6) . ?
Ag1 C2 2.083(6) . ?
Fe1 N1 2.139(5) . ?
Fe1 N1 2.139(5) 3_465 ?
Fe1 N3 2.238(5) . ?
Fe1 N3 2.238(5) 3_465 ?
Fe1 N2 2.146(5) 4_565 ?
Fe1 N2 2.146(5) 2_455 ?
N1 C1 1.129(8) . ?
N3 C7 1.332(8) . ?
N3 C3 1.340(8) . ?
N4 C10 1.350(9) . ?
N4 C14 1.346(9) . ?
C2 N2 1.129(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.455(9) . ?
C9 C8 1.346(9) . ?
C5 C6 1.393(9) . ?
C5 C4 1.398(9) . ?
C5 C8 1.445(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(10) . ?
C10 C11 1.394(10) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.367(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.362(12) . ?
C13 H13 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 N4 105.8(2) . 3_566 ?
C1 Ag1 C2 158.2(3) . . ?
C2 Ag1 N4 95.8(2) . 3_566 ?
N1 Fe1 N1 180.0(3) 3_465 . ?
N1 Fe1 N3 89.28(19) . 3_465 ?
N1 Fe1 N3 90.72(19) 3_465 3_465 ?
N1 Fe1 N3 90.72(19) . . ?
N1 Fe1 N3 89.28(19) 3_465 . ?
N1 Fe1 N2 89.5(2) 3_465 2_455 ?
N1 Fe1 N2 90.5(2) 3_465 4_565 ?
N1 Fe1 N2 89.5(2) . 4_565 ?
N1 Fe1 N2 90.5(2) . 2_455 ?
N3 Fe1 N3 180.0 3_465 . ?
N2 Fe1 N3 91.70(19) 4_565 . ?
N2 Fe1 N3 88.30(19) 4_565 3_465 ?
N2 Fe1 N3 91.70(19) 2_455 3_465 ?
N2 Fe1 N3 88.30(19) 2_455 . ?
N2 Fe1 N2 180.0 4_565 2_455 ?
C1 N1 Fe1 166.0(5) . . ?
C7 N3 Fe1 121.0(4) . . ?
C7 N3 C3 116.8(5) . . ?
C3 N3 Fe1 122.0(4) . . ?
C10 N4 Ag1 119.4(4) . 3_566 ?
C14 N4 Ag1 112.9(5) . 3_566 ?
C14 N4 C10 118.1(6) . . ?
N1 C1 Ag1 173.4(6) . . ?
N2 C2 Ag1 174.5(6) . . ?
C10 C9 H9 117.7 . . ?
C8 C9 H9 117.7 . . ?
C8 C9 C10 124.6(6) . . ?
C6 C5 C4 115.5(6) . . ?
C6 C5 C8 120.1(6) . . ?
C4 C5 C8 124.4(6) . . ?
N3 C7 H7 118.4 . . ?
N3 C7 C6 123.2(6) . . ?
C6 C7 H7 118.4 . . ?
N3 C3 H3 118.3 . . ?
N3 C3 C4 123.4(6) . . ?
C4 C3 H3 118.3 . . ?
N4 C10 C9 118.2(6) . . ?
N4 C10 C11 120.8(6) . . ?
C11 C10 C9 120.9(6) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C9 C8 C5 126.2(6) . . ?
C9 C8 H8 116.9 . . ?
C5 C8 H8 116.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
N4 C14 H14 118.3 . . ?
N4 C14 C13 123.4(7) . . ?
C13 C14 H14 118.3 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(8) . . ?
C14 C13 H13 120.6 . . ?
C2 N2 Fe1 163.5(5) . 2_445 ?

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

data_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1897821'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-10-08
_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(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6431(2)
_cell_length_b                   15.4288(4)
_cell_length_c                   12.7452(3)
_cell_angle_alpha                90
_cell_angle_beta                 126.962(2)
_cell_angle_gamma                90
_cell_volume                     1358.04(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.5930
_cell_measurement_theta_min      5.1950
_shelx_estimated_absorpt_T_max   0.296
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    15.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.208
_exptl_transmission_factor_min   0.200
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        62.988
_diffrn_reflns_theta_max         62.988
_diffrn_reflns_theta_min         5.204
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1933
_reflns_number_total             2183
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.778
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0433
_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)+(0.0759P)²+1.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1180
_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:
 C9(H9), C7(H7), C3(H3), C6(H6), C4(H4), C8(H8), C11(H11), C12(H12), C14(H14),
 C13(H13)
;
_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 -0.50014(5) 0.29207(2) 0.31421(3) 0.0194(2) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0130(3) Uani 1 2 d S T P . .
N1 N -0.5089(6) 0.4320(3) 0.1250(4) 0.0172(9) Uani 1 1 d . . . . .
N3 N -0.2156(6) 0.5227(3) 0.1383(4) 0.0180(9) Uani 1 1 d . . . . .
N4 N 0.7484(7) 0.6580(3) 0.6430(4) 0.0254(10) Uani 1 1 d . . . . .
C1 C -0.5096(8) 0.3868(4) 0.1961(5) 0.0203(11) Uani 1 1 d . . . . .
C2 C -0.4452(7) 0.1733(4) 0.4072(5) 0.0187(11) Uani 1 1 d . . . . .
C9 C 0.4997(8) 0.6272(4) 0.4140(5) 0.0225(12) Uani 1 1 d . . . . .
H9 H 0.457855 0.634361 0.326445 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1773(8) 0.5658(3) 0.3286(5) 0.0210(11) Uani 1 1 d . . . . .
C7 C -0.1405(9) 0.5342(3) 0.2647(6) 0.0222(12) Uani 1 1 d . . . . .
H7 H -0.224545 0.527810 0.288994 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0916(8) 0.5307(3) 0.1074(5) 0.0198(11) Uani 1 1 d . . . . .
H3 H -0.139113 0.521321 0.018979 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6967(7) 0.6567(3) 0.5205(5) 0.0201(11) Uani 1 1 d . . . . .
C6 C 0.0480(8) 0.5544(3) 0.3609(5) 0.0209(11) Uani 1 1 d . . . . .
H6 H 0.092520 0.560866 0.449133 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1026(9) 0.5521(4) 0.1993(6) 0.0260(13) Uani 1 1 d . . . . .
H4 H 0.184042 0.557360 0.172853 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3763(9) 0.5916(3) 0.4305(6) 0.0247(12) Uani 1 1 d . . . . .
H8 H 0.422840 0.581925 0.518660 0.030 Uiso 1 1 calc R . . . .
C11 C 0.8229(9) 0.6805(4) 0.4923(6) 0.0301(13) Uani 1 1 d . . . . .
H11 H 0.781579 0.680093 0.404372 0.036 Uiso 1 1 calc R . . . .
C12 C 1.0115(9) 0.7052(4) 0.5950(7) 0.0313(15) Uani 1 1 d . . . . .
H12 H 1.100658 0.722681 0.578637 0.038 Uiso 1 1 calc R . . . .
C14 C 0.9314(8) 0.6812(4) 0.7407(6) 0.0256(12) Uani 1 1 d . . . . .
H14 H 0.969449 0.682092 0.827855 0.031 Uiso 1 1 calc R . . . .
C13 C 1.0646(10) 0.7036(4) 0.7213(7) 0.0305(14) Uani 1 1 d . . . . .
H13 H 1.193098 0.717868 0.793883 0.037 Uiso 1 1 calc R . . . .
N2 N -0.4466(6) 0.1061(3) 0.4454(4) 0.0179(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.628(5) 3_566 ?
Ag1 C1 2.064(5) . ?
Ag1 C2 2.076(5) . ?
Fe1 N1 1.947(4) 3_465 ?
Fe1 N1 1.947(4) . ?
Fe1 N3 2.015(4) 3_465 ?
Fe1 N3 2.015(5) . ?
Fe1 N2 1.940(4) 4_565 ?
Fe1 N2 1.940(4) 2_455 ?
N1 C1 1.146(7) . ?
N3 C7 1.339(7) . ?
N3 C3 1.351(7) . ?
N4 C10 1.340(7) . ?
N4 C14 1.346(7) . ?
C2 N2 1.148(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.473(8) . ?
C9 C8 1.325(8) . ?
C5 C6 1.415(8) . ?
C5 C4 1.377(8) . ?
C5 C8 1.455(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.361(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(8) . ?
C10 C11 1.388(8) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.396(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.359(9) . ?
C13 H13 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 N4 105.33(18) . 3_566 ?
C1 Ag1 C2 159.5(2) . . ?
C2 Ag1 N4 94.32(17) . 3_566 ?
N1 Fe1 N1 180.0(2) . 3_465 ?
N1 Fe1 N3 90.33(18) . . ?
N1 Fe1 N3 90.33(18) 3_465 3_465 ?
N1 Fe1 N3 89.67(18) 3_465 . ?
N1 Fe1 N3 89.67(18) . 3_465 ?
N3 Fe1 N3 180.0 . 3_465 ?
N2 Fe1 N1 91.51(17) 2_455 . ?
N2 Fe1 N1 88.49(17) 2_455 3_465 ?
N2 Fe1 N1 88.49(17) 4_565 . ?
N2 Fe1 N1 91.51(17) 4_565 3_465 ?
N2 Fe1 N3 91.83(17) 4_565 . ?
N2 Fe1 N3 88.17(17) 2_455 . ?
N2 Fe1 N3 88.17(17) 4_565 3_465 ?
N2 Fe1 N3 91.83(17) 2_455 3_465 ?
N2 Fe1 N2 180.0(3) 4_565 2_455 ?
C1 N1 Fe1 175.0(4) . . ?
C7 N3 Fe1 121.9(4) . . ?
C7 N3 C3 116.3(5) . . ?
C3 N3 Fe1 121.7(3) . . ?
C10 N4 Ag1 120.3(3) . 3_566 ?
C10 N4 C14 117.7(5) . . ?
C14 N4 Ag1 112.4(4) . 3_566 ?
N1 C1 Ag1 172.0(5) . . ?
N2 C2 Ag1 169.0(4) . . ?
C10 C9 H9 117.4 . . ?
C8 C9 H9 117.4 . . ?
C8 C9 C10 125.2(5) . . ?
C6 C5 C8 119.4(5) . . ?
C4 C5 C6 116.4(5) . . ?
C4 C5 C8 124.2(5) . . ?
N3 C7 H7 117.8 . . ?
N3 C7 C6 124.4(5) . . ?
C6 C7 H7 117.8 . . ?
N3 C3 H3 118.6 . . ?
N3 C3 C4 122.9(5) . . ?
C4 C3 H3 118.6 . . ?
N4 C10 C9 118.0(5) . . ?
N4 C10 C11 122.3(5) . . ?
C11 C10 C9 119.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C9 C8 C5 127.2(5) . . ?
C9 C8 H8 116.4 . . ?
C5 C8 H8 116.4 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(6) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 H12 121.0 . . ?
N4 C14 H14 118.3 . . ?
N4 C14 C13 123.5(6) . . ?
C13 C14 H14 118.3 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C2 N2 Fe1 168.3(4) . 2_445 ?

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

data_120k
_database_code_depnum_ccdc_archive 'CCDC 1897818'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.3342(6)
_cell_length_b                   14.4997(7)
_cell_length_c                   15.8603(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2836.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0695 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9072. 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    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22470
_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         27.534
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      120.0
_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       '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                2619
_reflns_number_total             3245
_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         0.707
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.146
_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)+(0.0171P)²+7.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(C5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) = Uanis(N1A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
4. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
5. Others
 Fixed Sof: N1(0.66) C1(0.66) H1(0.66) C2(0.66) H2(0.66) C3(0.66) C4(0.66)
 H4(0.66) C5(0.66) H5(0.66) C6(0.66) H6(0.66) C7(0.66) H7(0.66) C8(0.66)
 C9(0.66) H9(0.66) C10(0.66) H10(0.66) C11(0.66) H11(0.66) C12(0.66) H12(0.66)
 C13(0.66) H13(0.66) N1A(0.34) C1A(0.34) H1A(0.34) C2A(0.34) H2A(0.34)
 C3A(0.34) C4A(0.34) H4A(0.34) C5A(0.34) H5A(0.34) C6A(0.34) H6A(0.34)
 C7A(0.34) H7A(0.34) C8A(0.34) C9A(0.34) H9A(0.34) C10A(0.34) H10A(0.34)
 C11A(0.34) H11A(0.34) C12A(0.34) H12A(0.34) C13A(0.34) H13A(0.34)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
  C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A)
6.b Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C8A(C9A,C10A,C11A,C12A,C13A)
;
_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 0.21736(2) 1.04615(2) 0.27003(2) 0.02721(9) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.01138(13) Uani 1 2 d S T P . .
N2 N 0.4088(2) 0.97030(19) 0.59497(17) 0.0172(6) Uani 1 1 d . . . . .
N3 N 0.3774(2) 1.02175(19) 0.42666(17) 0.0160(6) Uani 1 1 d . . . . .
C14 C 0.3619(3) 0.9574(3) 0.6563(2) 0.0247(8) Uani 1 1 d . . . . .
C15 C 0.3149(3) 1.0364(3) 0.3747(2) 0.0216(7) Uani 1 1 d . . . . .
N1 N 0.5046(2) 0.86717(19) 0.46529(17) 0.0198(6) Uani 0.66 1 d D . . A 1
C1 C 0.4210(10) 0.8094(7) 0.4680(15) 0.0228(19) Uani 0.66 1 d D . . A 1
H1 H 0.353035 0.831461 0.487706 0.027 Uiso 0.66 1 calc R . . A 1
C2 C 0.4296(5) 0.7182(4) 0.4430(4) 0.0195(13) Uani 0.66 1 d D . . A 1
H2 H 0.368049 0.679114 0.447333 0.023 Uiso 0.66 1 calc R . . A 1
C3 C 0.5264(5) 0.6823(4) 0.4117(3) 0.0173(11) Uani 0.66 1 d D . . A 1
C4 C 0.6144(5) 0.7423(4) 0.4067(4) 0.0184(13) Uani 0.66 1 d D . . A 1
H4 H 0.681697 0.722499 0.383918 0.022 Uiso 0.66 1 calc R . . A 1
C5 C 0.6009(6) 0.8332(6) 0.4362(10) 0.0212(15) Uani 0.66 1 d D U . A 1
H5 H 0.662054 0.872999 0.435989 0.025 Uiso 0.66 1 calc R . . A 1
C6 C 0.5382(4) 0.5873(4) 0.3827(3) 0.0205(10) Uani 0.66 1 d . . . A 1
H6 H 0.600264 0.573410 0.349584 0.025 Uiso 0.66 1 calc R . . A 1
C7 C 0.4704(4) 0.5191(4) 0.3983(3) 0.0187(10) Uani 0.66 1 d . . . A 1
H7 H 0.410238 0.533951 0.433096 0.022 Uiso 0.66 1 calc R . . A 1
C8 C 0.4760(3) 0.4218(3) 0.3685(3) 0.0183(12) Uani 0.66 1 d . . . A 1
C9 C 0.3883(4) 0.3648(4) 0.3861(4) 0.0207(13) Uani 0.66 1 d G . . A 1
H9 H 0.328347 0.387877 0.417182 0.025 Uiso 0.66 1 calc R . . A 1
C10 C 0.3885(7) 0.2738(5) 0.3583(8) 0.0258(13) Uani 0.66 1 d G . . A 1
H10 H 0.328553 0.234825 0.370395 0.031 Uiso 0.66 1 calc R . . A 1
C11 C 0.4762(9) 0.2400(5) 0.3129(9) 0.0283(13) Uani 0.66 1 d G . . A 1
H11 H 0.476294 0.177873 0.293873 0.034 Uiso 0.66 1 calc R . . A 1
C12 C 0.5639(7) 0.2971(5) 0.2952(7) 0.0378(15) Uani 0.66 1 d G . . A 1
H12 H 0.623830 0.273974 0.264137 0.045 Uiso 0.66 1 calc R . . A 1
C13 C 0.5637(4) 0.3880(4) 0.3230(4) 0.0343(16) Uani 0.66 1 d G . . A 1
H13 H 0.623627 0.427027 0.310923 0.041 Uiso 0.66 1 calc R . . A 1
N1A N 0.5046(2) 0.86717(19) 0.46529(17) 0.0198(6) Uani 0.34 1 d D . . A 2
C1A C 0.4104(19) 0.8207(14) 0.481(3) 0.0228(19) Uani 0.34 1 d D . . A 2
H1A H 0.351840 0.855079 0.503529 0.027 Uiso 0.34 1 calc R . . A 2
C2A C 0.3923(10) 0.7261(10) 0.4654(9) 0.0195(13) Uani 0.34 1 d D . . A 2
H2A H 0.324402 0.698016 0.477425 0.023 Uiso 0.34 1 calc R . . A 2
C3A C 0.4776(10) 0.6759(9) 0.4321(7) 0.0173(11) Uani 0.34 1 d D . . A 2
C4A C 0.5724(11) 0.7231(9) 0.4165(9) 0.0184(13) Uani 0.34 1 d D . . A 2
H4A H 0.632686 0.689758 0.395026 0.022 Uiso 0.34 1 calc R . . A 2
C5A C 0.5839(14) 0.8171(11) 0.431(2) 0.0212(15) Uani 0.34 1 d D U . A 2
H5A H 0.649835 0.846515 0.415200 0.025 Uiso 0.34 1 calc R . . A 2
C6A C 0.4662(9) 0.5759(8) 0.4155(7) 0.0205(10) Uani 0.34 1 d . . . A 2
H6A H 0.405526 0.545611 0.439908 0.025 Uiso 0.34 1 calc R . . A 2
C7A C 0.5338(8) 0.5241(8) 0.3690(6) 0.0187(10) Uani 0.34 1 d . . . A 2
H7A H 0.596327 0.553636 0.346740 0.022 Uiso 0.34 1 calc R . . A 2
C8A C 0.5191(8) 0.4228(7) 0.3491(6) 0.0183(12) Uani 0.34 1 d . . . A 2
C9A C 0.4270(8) 0.3755(9) 0.3752(9) 0.0207(13) Uani 0.34 1 d G . . A 2
H9A H 0.373387 0.406104 0.407879 0.025 Uiso 0.34 1 calc R . . A 2
C10A C 0.4133(14) 0.2833(11) 0.3536(16) 0.0258(13) Uani 0.34 1 d G . . A 2
H10A H 0.350381 0.250952 0.371438 0.031 Uiso 0.34 1 calc R . . A 2
C11A C 0.4917(19) 0.2384(10) 0.3058(19) 0.0283(13) Uani 0.34 1 d G . . A 2
H11A H 0.482394 0.175448 0.291046 0.034 Uiso 0.34 1 calc R . . A 2
C12A C 0.5838(16) 0.2858(11) 0.2797(16) 0.0378(15) Uani 0.34 1 d G . . A 2
H12A H 0.637412 0.255096 0.247093 0.045 Uiso 0.34 1 calc R . . A 2
C13A C 0.5975(9) 0.3779(10) 0.3014(9) 0.0343(16) Uani 0.34 1 d G . . A 2
H13A H 0.660419 0.410250 0.283532 0.041 Uiso 0.34 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C14 2.053(3) 2_574 ?
Ag1 C15 2.056(3) . ?
Fe1 N2 1.929(3) 5_676 ?
Fe1 N2 1.929(3) . ?
Fe1 N3 1.934(3) 5_676 ?
Fe1 N3 1.934(3) . ?
Fe1 N1 2.004(3) . ?
Fe1 N1 2.004(3) 5_676 ?
Fe1 N1A 2.004(3) . ?
N2 C14 1.146(4) . ?
N3 C15 1.148(4) . ?
N1 C1 1.329(8) . ?
N1 C5 1.366(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(7) . ?
C3 C4 1.394(7) . ?
C3 C6 1.459(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.318(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.489(7) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
N1A C1A 1.365(13) . ?
N1A C5A 1.338(12) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.411(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.384(11) . ?
C3A C4A 1.377(12) . ?
C3A C6A 1.481(17) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(13) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.342(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.514(15) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 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
C14 Ag1 C15 170.77(14) 2_574 . ?
N2 Fe1 N2 180.0 5_676 . ?
N2 Fe1 N3 92.86(11) 5_676 5_676 ?
N2 Fe1 N3 87.14(11) . 5_676 ?
N2 Fe1 N3 87.14(11) 5_676 . ?
N2 Fe1 N3 92.86(11) . . ?
N2 Fe1 N1 90.94(12) 5_676 5_676 ?
N2 Fe1 N1 89.06(12) . 5_676 ?
N2 Fe1 N1 90.94(12) . . ?
N2 Fe1 N1 89.06(12) 5_676 . ?
N2 Fe1 N1A 89.06(12) 5_676 . ?
N2 Fe1 N1A 90.94(12) . . ?
N3 Fe1 N3 180.0 5_676 . ?
N3 Fe1 N1 89.23(11) 5_676 . ?
N3 Fe1 N1 90.77(11) . . ?
N3 Fe1 N1 90.77(11) 5_676 5_676 ?
N3 Fe1 N1 89.23(11) . 5_676 ?
N3 Fe1 N1A 90.77(11) . . ?
N3 Fe1 N1A 89.23(11) 5_676 . ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 173.1(3) . . ?
C15 N3 Fe1 170.7(3) . . ?
N2 C14 Ag1 171.7(4) . 2_575 ?
N3 C15 Ag1 170.3(3) . . ?
C1 N1 Fe1 125.1(4) . . ?
C1 N1 C5 117.3(5) . . ?
C5 N1 Fe1 117.6(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(8) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C6 123.4(5) . . ?
C4 C3 C6 119.6(5) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(5) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.5(6) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C3 C6 H6 117.1 . . ?
C7 C6 C3 125.9(5) . . ?
C7 C6 H6 117.1 . . ?
C6 C7 H7 115.8 . . ?
C6 C7 C8 128.5(5) . . ?
C8 C7 H7 115.8 . . ?
C9 C8 C7 117.7(4) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 122.3(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C1A N1A Fe1 113.7(8) . . ?
C5A N1A Fe1 131.0(7) . . ?
C5A N1A C1A 115.3(10) . . ?
N1A C1A H1A 117.1 . . ?
N1A C1A C2A 125.8(14) . . ?
C2A C1A H1A 117.1 . . ?
C1A C2A H2A 121.4 . . ?
C3A C2A C1A 117.1(12) . . ?
C3A C2A H2A 121.4 . . ?
C2A C3A C6A 120.7(11) . . ?
C4A C3A C2A 116.9(11) . . ?
C4A C3A C6A 122.3(11) . . ?
C3A C4A H4A 118.5 . . ?
C3A C4A C5A 123.1(12) . . ?
C5A C4A H4A 118.5 . . ?
N1A C5A C4A 121.6(13) . . ?
N1A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C3A C6A H6A 117.1 . . ?
C7A C6A C3A 125.9(11) . . ?
C7A C6A H6A 117.1 . . ?
C6A C7A H7A 117.2 . . ?
C6A C7A C8A 125.6(10) . . ?
C8A C7A H7A 117.2 . . ?
C9A C8A C7A 121.0(8) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A C7A 119.0(8) . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 180.0(13) . . . . ?
Fe1 N1 C5 C4 -177.4(10) . . . . ?
Fe1 N1A C1A C2A -178(4) . . . . ?
Fe1 N1A C5A C4A 175.6(16) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 C2 C3 C4 0.1(16) . . . . ?
C1 C2 C3 C6 -178.4(14) . . . . ?
C2 C3 C4 C5 2.3(11) . . . . ?
C2 C3 C6 C7 -15.6(9) . . . . ?
C3 C4 C5 N1 -3.7(19) . . . . ?
C3 C6 C7 C8 177.9(5) . . . . ?
C4 C3 C6 C7 166.0(6) . . . . ?
C5 N1 C1 C2 0(3) . . . . ?
C6 C3 C4 C5 -179.1(9) . . . . ?
C6 C7 C8 C9 -173.3(6) . . . . ?
C6 C7 C8 C13 5.5(8) . . . . ?
C7 C8 C9 C10 178.8(7) . . . . ?
C7 C8 C13 C12 -178.7(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N1A C1A C2A C3A 0(6) . . . . ?
C1A N1A C5A C4A -4(5) . . . . ?
C1A C2A C3A C4A 0(3) . . . . ?
C1A C2A C3A C6A 179(3) . . . . ?
C2A C3A C4A C5A -2(3) . . . . ?
C2A C3A C6A C7A 166.2(12) . . . . ?
C3A C4A C5A N1A 4(4) . . . . ?
C3A C6A C7A C8A -177.2(10) . . . . ?
C4A C3A C6A C7A -14.5(19) . . . . ?
C5A N1A C1A C2A 2(6) . . . . ?
C6A C3A C4A C5A 179(2) . . . . ?
C6A C7A C8A C9A 3.6(16) . . . . ?
C6A C7A C8A C13A -178.7(11) . . . . ?
C7A C8A C9A C10A 177.6(14) . . . . ?
C7A C8A C13A C12A -177.7(14) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?

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

data_212k
_database_code_depnum_ccdc_archive 'CCDC 1897817'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.3352(6)
_cell_length_b                   14.6220(7)
_cell_length_c                   16.1726(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2917.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    212
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0695 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9072. 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    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24492
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      212
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_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                2653
_reflns_number_total             3848
_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         0.584
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.112
_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)+(0.0191P)²+4.6163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{N1, N1A}
3. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N1A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(C3) = Uanis(C3A)
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
4. Same fragment restrains
{N1A, C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
5. Others
 Fixed Sof: N1(0.66) C1(0.66) H1(0.66) C2(0.66) H2(0.66) C3(0.66) C4(0.66)
 H4(0.66) C5(0.66) H5(0.66) C6(0.66) H6(0.66) C7(0.66) H7(0.66) C8(0.66)
 C9(0.66) H9(0.66) C10(0.66) H10(0.66) C11(0.66) H11(0.66) C12(0.66) H12(0.66)
 C13(0.66) H13(0.66) N1A(0.34) C1A(0.34) H1A(0.34) C2A(0.34) H2A(0.34)
 C3A(0.34) C4A(0.34) H4A(0.34) C5A(0.34) H5A(0.34) C6A(0.34) H6A(0.34)
 C7A(0.34) H7A(0.34) C8A(0.34) C9A(0.34) H9A(0.34) C10A(0.34) H10A(0.34)
 C11A(0.34) H11A(0.34) C12A(0.34) H12A(0.34) C13A(0.34) H13A(0.34)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A),
  C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A)
6.b Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C8A(C9A,C10A,C11A,C12A,C13A)
;
_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 0.21801(2) 1.04635(2) 0.26912(2) 0.04345(10) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.02339(13) Uani 1 2 d S T P . .
N2 N 0.4041(2) 0.96761(19) 0.59599(17) 0.0356(6) Uani 1 1 d . . . . .
N3 N 0.3726(2) 1.02328(17) 0.42562(17) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.3591(3) 0.9564(3) 0.6568(2) 0.0402(8) Uani 1 1 d . . . . .
C15 C 0.3131(3) 1.0368(2) 0.3729(2) 0.0371(8) Uani 1 1 d . . . . .
N1 N 0.5050(2) 0.86401(18) 0.46335(17) 0.0362(6) Uani 0.66 1 d D . . A 1
C1 C 0.4218(12) 0.8067(8) 0.4665(18) 0.041(2) Uani 0.66 1 d D . . A 1
H1 H 0.354682 0.828044 0.486215 0.050 Uiso 0.66 1 calc R . . A 1
C2 C 0.4308(5) 0.7166(4) 0.4418(4) 0.0351(12) Uani 0.66 1 d D . . A 1
H2 H 0.370425 0.677822 0.446865 0.042 Uiso 0.66 1 calc R . . A 1
C3 C 0.5269(4) 0.6819(4) 0.4097(4) 0.0320(11) Uani 0.66 1 d D . . A 1
C4 C 0.6138(5) 0.7423(4) 0.4042(4) 0.0387(13) Uani 0.66 1 d D . . A 1
H4 H 0.679582 0.723983 0.379938 0.046 Uiso 0.66 1 calc R . . A 1
C5 C 0.6013(6) 0.8311(6) 0.4357(9) 0.040(2) Uani 0.66 1 d D . . A 1
H5 H 0.662333 0.869509 0.437728 0.048 Uiso 0.66 1 calc R . . A 1
C6 C 0.5363(4) 0.5885(3) 0.3813(4) 0.0388(11) Uani 0.66 1 d . . . A 1
H6 H 0.595746 0.574957 0.347018 0.047 Uiso 0.66 1 calc R . . A 1
C7 C 0.4687(4) 0.5190(4) 0.3989(3) 0.0339(10) Uani 0.66 1 d . . . A 1
H7 H 0.410527 0.533130 0.434147 0.041 Uiso 0.66 1 calc R . . A 1
C8 C 0.4743(4) 0.4241(3) 0.3701(3) 0.0333(13) Uani 0.66 1 d . . . A 1
C9 C 0.3894(5) 0.3653(6) 0.3892(7) 0.0413(13) Uani 0.66 1 d G . . A 1
H9 H 0.330854 0.386260 0.421223 0.050 Uiso 0.66 1 calc R . . A 1
C10 C 0.3912(11) 0.2755(7) 0.3611(13) 0.0540(13) Uani 0.66 1 d G . . A 1
H10 H 0.333791 0.235705 0.374079 0.065 Uiso 0.66 1 calc R . . A 1
C11 C 0.4778(14) 0.2445(6) 0.3138(16) 0.0595(14) Uani 0.66 1 d G . . A 1
H11 H 0.478993 0.183762 0.294798 0.071 Uiso 0.66 1 calc R . . A 1
C12 C 0.5627(11) 0.3033(6) 0.2946(11) 0.0791(19) Uani 0.66 1 d G . . A 1
H12 H 0.621260 0.282374 0.262661 0.095 Uiso 0.66 1 calc R . . A 1
C13 C 0.5609(5) 0.3931(5) 0.3228(5) 0.0632(19) Uani 0.66 1 d G . . A 1
H13 H 0.618325 0.432930 0.309804 0.076 Uiso 0.66 1 calc R . . A 1
N1A N 0.5050(2) 0.86401(18) 0.46335(17) 0.0362(6) Uani 0.34 1 d D . . A 2
C1A C 0.413(2) 0.8164(16) 0.479(4) 0.041(2) Uani 0.34 1 d D . . A 2
H1A H 0.355073 0.849086 0.503188 0.050 Uiso 0.34 1 calc R . . A 2
C2A C 0.3949(10) 0.7234(10) 0.4632(9) 0.0351(12) Uani 0.34 1 d D . . A 2
H2A H 0.327658 0.695791 0.474520 0.042 Uiso 0.34 1 calc R . . A 2
C3A C 0.4805(9) 0.6731(9) 0.4298(8) 0.0320(11) Uani 0.34 1 d D . . A 2
C4A C 0.5751(11) 0.7217(9) 0.4144(10) 0.0387(13) Uani 0.34 1 d D . . A 2
H4A H 0.636531 0.689427 0.396191 0.046 Uiso 0.34 1 calc R . . A 2
C5A C 0.5830(14) 0.8156(12) 0.425(2) 0.040(2) Uani 0.34 1 d D . . A 2
H5A H 0.644428 0.846317 0.404406 0.048 Uiso 0.34 1 calc R . . A 2
C6A C 0.4669(10) 0.5721(7) 0.4133(8) 0.0388(11) Uani 0.34 1 d . . . A 2
H6A H 0.406655 0.543321 0.437677 0.047 Uiso 0.34 1 calc R . . A 2
C7A C 0.5262(9) 0.5244(8) 0.3718(7) 0.0339(10) Uani 0.34 1 d . . . A 2
H7A H 0.587821 0.553388 0.349692 0.041 Uiso 0.34 1 calc R . . A 2
C8A C 0.5128(9) 0.4221(8) 0.3507(8) 0.0333(13) Uani 0.34 1 d . . . A 2
C9A C 0.4214(11) 0.3754(12) 0.3779(14) 0.0413(13) Uani 0.34 1 d G . . A 2
H9A H 0.368716 0.405914 0.409546 0.050 Uiso 0.34 1 calc R . . A 2
C10A C 0.408(2) 0.2836(15) 0.358(3) 0.0540(13) Uani 0.34 1 d G . . A 2
H10A H 0.345910 0.252006 0.376524 0.065 Uiso 0.34 1 calc R . . A 2
C11A C 0.486(3) 0.2385(13) 0.311(3) 0.0595(14) Uani 0.34 1 d G . . A 2
H11A H 0.476422 0.176371 0.297968 0.071 Uiso 0.34 1 calc R . . A 2
C12A C 0.577(2) 0.2852(14) 0.284(2) 0.0791(19) Uani 0.34 1 d G . . A 2
H12A H 0.629739 0.254644 0.252433 0.095 Uiso 0.34 1 calc R . . A 2
C13A C 0.5907(12) 0.3770(11) 0.3038(12) 0.0632(19) Uani 0.34 1 d G . . A 2
H13A H 0.652546 0.408553 0.285454 0.076 Uiso 0.34 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C14 2.051(4) 2_574 ?
Ag1 C15 2.053(4) . ?
Fe1 N2 2.009(3) 5_676 ?
Fe1 N2 2.009(3) . ?
Fe1 N3 2.008(3) 5_676 ?
Fe1 N3 2.008(3) . ?
Fe1 N1 2.076(3) . ?
Fe1 N1 2.076(3) 5_676 ?
Fe1 N1A 2.076(3) . ?
N2 C14 1.141(4) . ?
N3 C15 1.143(4) . ?
N1 C1 1.326(8) . ?
N1 C5 1.358(7) . ?
C1 H1 0.9400 . ?
C1 C2 1.381(8) . ?
C2 H2 0.9400 . ?
C2 C3 1.391(7) . ?
C3 C4 1.392(6) . ?
C3 C6 1.445(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.403(7) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C6 C7 1.345(8) . ?
C7 H7 0.9400 . ?
C7 C8 1.465(8) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9400 . ?
C9 C10 1.3900 . ?
C10 H10 0.9400 . ?
C10 C11 1.3900 . ?
C11 H11 0.9400 . ?
C11 C12 1.3900 . ?
C12 H12 0.9400 . ?
C12 C13 1.3900 . ?
C13 H13 0.9400 . ?
N1A C1A 1.359(13) . ?
N1A C5A 1.348(12) . ?
C1A H1A 0.9400 . ?
C1A C2A 1.403(13) . ?
C2A H2A 0.9400 . ?
C2A C3A 1.396(11) . ?
C3A C4A 1.388(11) . ?
C3A C6A 1.511(16) . ?
C4A H4A 0.9400 . ?
C4A C5A 1.388(13) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
C6A C7A 1.214(17) . ?
C7A H7A 0.9400 . ?
C7A C8A 1.544(16) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A H9A 0.9400 . ?
C9A C10A 1.3900 . ?
C10A H10A 0.9400 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9400 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9400 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9400 . ?

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
C14 Ag1 C15 171.16(13) 2_574 . ?
N2 Fe1 N2 180.00(10) . 5_676 ?
N2 Fe1 N1 89.30(11) 5_676 . ?
N2 Fe1 N1 89.30(11) . 5_676 ?
N2 Fe1 N1 90.70(11) 5_676 5_676 ?
N2 Fe1 N1 90.70(11) . . ?
N2 Fe1 N1A 89.30(11) 5_676 . ?
N2 Fe1 N1A 90.70(11) . . ?
N3 Fe1 N2 87.59(11) . 5_676 ?
N3 Fe1 N2 92.41(11) . . ?
N3 Fe1 N2 92.41(11) 5_676 5_676 ?
N3 Fe1 N2 87.59(11) 5_676 . ?
N3 Fe1 N3 180.0 5_676 . ?
N3 Fe1 N1 90.83(10) . . ?
N3 Fe1 N1 89.17(10) . 5_676 ?
N3 Fe1 N1 89.17(10) 5_676 . ?
N3 Fe1 N1 90.82(10) 5_676 5_676 ?
N3 Fe1 N1A 90.83(10) . . ?
N3 Fe1 N1A 89.17(10) 5_676 . ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 170.6(3) . . ?
C15 N3 Fe1 168.4(3) . . ?
N2 C14 Ag1 172.6(3) . 2_575 ?
N3 C15 Ag1 171.6(3) . . ?
C1 N1 Fe1 124.8(4) . . ?
C1 N1 C5 117.8(5) . . ?
C5 N1 Fe1 117.4(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(8) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 116.6(5) . . ?
C2 C3 C6 122.2(5) . . ?
C4 C3 C6 121.2(5) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(6) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.0(6) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 H6 116.7 . . ?
C7 C6 C3 126.7(6) . . ?
C7 C6 H6 116.7 . . ?
C6 C7 H7 115.9 . . ?
C6 C7 C8 128.3(5) . . ?
C8 C7 H7 115.9 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 121.3(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C1A N1A Fe1 114.3(8) . . ?
C5A N1A Fe1 131.0(7) . . ?
C5A N1A C1A 114.6(10) . . ?
N1A C1A H1A 116.8 . . ?
N1A C1A C2A 126.4(14) . . ?
C2A C1A H1A 116.8 . . ?
C1A C2A H2A 121.2 . . ?
C3A C2A C1A 117.6(12) . . ?
C3A C2A H2A 121.2 . . ?
C2A C3A C6A 119.9(11) . . ?
C4A C3A C2A 115.9(11) . . ?
C4A C3A C6A 124.2(11) . . ?
C3A C4A H4A 118.5 . . ?
C3A C4A C5A 123.0(12) . . ?
C5A C4A H4A 118.5 . . ?
N1A C5A C4A 121.7(14) . . ?
N1A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C3A C6A H6A 116.9 . . ?
C7A C6A C3A 126.3(12) . . ?
C7A C6A H6A 116.9 . . ?
C6A C7A H7A 116.1 . . ?
C6A C7A C8A 127.9(11) . . ?
C8A C7A H7A 116.1 . . ?
C9A C8A C7A 119.6(9) . . ?
C9A C8A C13A 120.0 . . ?
C13A C8A C7A 120.4(9) . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -179.4(15) . . . . ?
Fe1 N1 C5 C4 -175.8(10) . . . . ?
Fe1 N1A C1A C2A -178(5) . . . . ?
Fe1 N1A C5A C4A 172.2(16) . . . . ?
N1 C1 C2 C3 -2(3) . . . . ?
C1 N1 C5 C4 6(2) . . . . ?
C1 C2 C3 C4 0.5(18) . . . . ?
C1 C2 C3 C6 -178.1(17) . . . . ?
C2 C3 C4 C5 3.9(12) . . . . ?
C2 C3 C6 C7 -17.0(9) . . . . ?
C3 C4 C5 N1 -7.1(18) . . . . ?
C3 C6 C7 C8 178.7(6) . . . . ?
C4 C3 C6 C7 164.5(6) . . . . ?
C5 N1 C1 C2 -1(3) . . . . ?
C6 C3 C4 C5 -177.6(9) . . . . ?
C6 C7 C8 C9 -173.6(7) . . . . ?
C6 C7 C8 C13 4.9(10) . . . . ?
C7 C8 C9 C10 178.5(10) . . . . ?
C7 C8 C13 C12 -178.4(10) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N1A C1A C2A C3A 2(8) . . . . ?
C1A N1A C5A C4A -10(5) . . . . ?
C1A C2A C3A C4A -1(4) . . . . ?
C1A C2A C3A C6A 178(3) . . . . ?
C2A C3A C4A C5A -5(3) . . . . ?
C2A C3A C6A C7A 166.0(14) . . . . ?
C3A C4A C5A N1A 11(4) . . . . ?
C3A C6A C7A C8A -177.4(11) . . . . ?
C4A C3A C6A C7A -15(2) . . . . ?
C5A N1A C1A C2A 3(7) . . . . ?
C6A C3A C4A C5A 175(2) . . . . ?
C6A C7A C8A C9A 3(2) . . . . ?
C6A C7A C8A C13A -178.1(15) . . . . ?
C7A C8A C9A C10A 179(2) . . . . ?
C7A C8A C13A C12A -179(2) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?

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

data_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1897825'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.
RESPONSE: The is caused by the drastic disorder of aromatic ring at high temperature
;
# Added during the CSD deposition process: Monday 18 February 2019 11:52 AM
# end Validation Reply Form

_audit_creation_date             2018-11-05
_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         'C14 H10 Ag Fe0.5 N4'
_chemical_formula_sum            'C14 H10 Ag Fe0.50 N4'
_chemical_formula_weight         370.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.296(5)
_cell_length_b                   16.684(9)
_cell_length_c                   12.654(7)
_cell_angle_alpha                90
_cell_angle_beta                 122.644(18)
_cell_angle_gamma                90
_cell_volume                     1474.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.268
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5554
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1357 before and 0.0774 after correction. The Ratio of minimum to maximum transmission is 0.7449. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light gray'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12007
_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         25.500
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      300
_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       '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                1500
_reflns_number_total             2731
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.138
_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     154
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.023
_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)+(0.0977P)²+13.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C7A = C6A-C5 = C4A-C3A
 1.39 with sigma of 0.002
 C7A-C6A = C5-C4A = C3A-N3
 1.39 with sigma of 0.002
 C3A-C6A = C7A-C4A
 2.78 with sigma of 0.002
 C10-C9 \\sim C9-C10A
 with sigma of 0.01
 N4-C9 \\sim C9-C11
 with sigma of 0.02
3. Restrained planarity
 C7A, N3, C6A, C5, C4A, C3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14A) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(N4)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(N4A)
Uanis(C3A) = Uanis(C4A) = Uanis(C6A) = Uanis(C7A)
5. Others
 Fixed Sof: C7(0.5) H7(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 H9B(0.5) H9A(0.5) C10A(0.5) N4A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
 C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5) C7A(0.5) H7A(0.5) C6A(0.5) H6A(0.5)
 C4A(0.5) H4A(0.5) C3A(0.5) H3A(0.5) C10(0.5) N4(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9B), C9(H9A), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C14A(H14A), C13A(H13A), C12A(H12A),
 C11A(H11A), C7A(H7A), C6A(H6A), C4A(H4A), C3A(H3A), C14(H14), C13(H13),
 C12(H12), C11(H11)
6.c Fitted hexagon refined as free rotating group:
 N3(C7,C6,C5,C4,C3), C10A(N4A,C14A,C13A,C12A,C11A), C10(N4,C14,C13,C12,C11)
;
_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 -0.46220(18) 0.26587(7) 0.28855(12) 0.1020(6) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0445(6) Uani 1 2 d S T P A .
N1 N -0.4937(15) 0.4210(6) 0.1334(10) 0.072(3) Uani 1 1 d . . . . .
N3 N -0.1882(10) 0.5146(5) 0.1260(7) 0.075(3) Uani 1 1 d D . . . .
C7 C -0.1159(12) 0.5287(9) 0.2522(8) 0.072(7) Uani 0.5 1 d G . . A 1
H7 H -0.199044 0.537680 0.278927 0.086 Uiso 0.5 1 calc R . . A 1
C6 C 0.0808(14) 0.5295(10) 0.3384(6) 0.092(9) Uani 0.5 1 d G . . A 1
H6 H 0.129203 0.539009 0.422832 0.110 Uiso 0.5 1 calc R . . A 1
C5 C 0.2051(9) 0.5161(9) 0.2984(9) 0.101(5) Uani 1 1 d DG U . A .
C4 C 0.1328(13) 0.5020(11) 0.1722(10) 0.115(14) Uani 0.5 1 d G . . A 1
H4 H 0.215939 0.493025 0.145499 0.138 Uiso 0.5 1 calc R . . A 1
C3 C -0.0639(14) 0.5012(9) 0.0860(7) 0.087(8) Uani 0.5 1 d G . . A 1
H3 H -0.112308 0.491696 0.001592 0.104 Uiso 0.5 1 calc R . . A 1
C1 C -0.4759(18) 0.3685(8) 0.1956(13) 0.078(4) Uani 1 1 d . . . . .
C2 C -0.448(2) 0.1575(9) 0.3725(13) 0.086(4) Uani 1 1 d . . . . .
C9 C 0.508(2) 0.5645(13) 0.5036(15) 0.126(7) Uani 1 1 d D . . . .
H9B H 0.410507 0.597449 0.504128 0.151 Uiso 0.5 1 calc R . . B 2
H9A H 0.405706 0.593922 0.503697 0.151 Uiso 0.5 1 calc R . . C 1
C10A C 0.656(3) 0.6160(18) 0.498(3) 0.149(6) Uani 0.5 1 d D U . D 2
N4A N 0.782(4) 0.5717(11) 0.481(2) 0.149(6) Uani 0.5 1 d G U . D 2
C14A C 0.934(4) 0.6094(17) 0.484(3) 0.149(6) Uani 0.5 1 d G U . D 2
H14A H 1.018376 0.579781 0.472815 0.179 Uiso 0.5 1 calc R . . D 2
C13A C 0.960(3) 0.6916(18) 0.505(3) 0.149(6) Uani 0.5 1 d G U . D 2
H13A H 1.062089 0.716863 0.507337 0.179 Uiso 0.5 1 calc R . . D 2
C12A C 0.835(4) 0.7359(11) 0.522(3) 0.149(6) Uani 0.5 1 d G U . D 2
H12A H 0.852105 0.790869 0.536296 0.179 Uiso 0.5 1 calc R . . D 2
C11A C 0.683(4) 0.6981(17) 0.519(3) 0.149(6) Uani 0.5 1 d G U . D 2
H11A H 0.598405 0.727795 0.530732 0.179 Uiso 0.5 1 calc R . . D 2
N2 N -0.4556(16) 0.0996(6) 0.4154(10) 0.076(3) Uani 1 1 d . . . . .
C7A C -0.091(3) 0.5850(8) 0.185(2) 0.131(7) Uani 0.5 1 d D U . A 2
H7A H -0.161445 0.632119 0.166017 0.157 Uiso 0.5 1 calc R . . A 2
C6A C 0.106(2) 0.5881(9) 0.270(2) 0.131(7) Uani 0.5 1 d D U . A 2
H6A H 0.167727 0.636122 0.306720 0.157 Uiso 0.5 1 calc R . . A 2
C4A C 0.119(3) 0.4444(10) 0.239(3) 0.131(7) Uani 0.5 1 d D U . A 2
H4A H 0.188775 0.397210 0.257083 0.157 Uiso 0.5 1 calc R . . A 2
C3A C -0.077(2) 0.4463(8) 0.150(3) 0.131(7) Uani 0.5 1 d D U . A 2
H3A H -0.136677 0.399953 0.104509 0.157 Uiso 0.5 1 calc R . . A 2
C8 C 0.420(2) 0.5053(10) 0.3975(14) 0.106(6) Uani 1 1 d . . . . .
H8 H 0.491918 0.504895 0.356456 0.127 Uiso 1 1 calc R . . A .
C10 C 0.668(3) 0.6210(13) 0.5351(18) 0.133(5) Uani 0.5 1 d D U . D 1
N4 N 0.750(3) 0.6673(13) 0.6434(17) 0.133(5) Uani 0.5 1 d DG U . D 1
C14 C 0.888(3) 0.7243(13) 0.667(2) 0.133(5) Uani 0.5 1 d G U . D 1
H14 H 0.942773 0.755250 0.739458 0.160 Uiso 0.5 1 calc R . . D 1
C13 C 0.944(3) 0.7349(13) 0.582(3) 0.133(5) Uani 0.5 1 d G U . D 1
H13 H 1.035857 0.773033 0.597957 0.160 Uiso 0.5 1 calc R . . D 1
C12 C 0.862(3) 0.6886(14) 0.474(2) 0.133(5) Uani 0.5 1 d G U . D 1
H12 H 0.898842 0.695764 0.417169 0.160 Uiso 0.5 1 calc R . . D 1
C11 C 0.724(3) 0.6317(14) 0.4504(18) 0.133(5) Uani 0.5 1 d DG U . D 1
H11 H 0.668743 0.600711 0.377881 0.160 Uiso 0.5 1 calc R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.046(14) . ?
Ag1 C2 2.068(14) . ?
Fe1 N1 2.120(11) . ?
Fe1 N1 2.120(11) 3_465 ?
Fe1 N3 2.201(7) 3_465 ?
Fe1 N3 2.201(7) . ?
Fe1 N2 2.113(10) 2_455 ?
Fe1 N2 2.113(10) 4_565 ?
N1 C1 1.133(15) . ?
N3 C7 1.3900 . ?
N3 C3 1.3900 . ?
N3 C7A 1.390(2) . ?
N3 C3A 1.391(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6A 1.390(2) . ?
C5 C4A 1.392(2) . ?
C5 C8 1.540(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C2 N2 1.127(16) . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 C10A 1.53(2) . ?
C9 C8 1.57(3) 3_666 ?
C9 C8 1.50(2) . ?
C9 C10 1.50(2) . ?
C10A N4A 1.3900 . ?
C10A C11A 1.3900 . ?
N4A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9300 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.391(2) . ?
C6A H6A 0.9300 . ?
C4A H4A 0.9300 . ?
C4A C3A 1.391(2) . ?
C3A H3A 0.9300 . ?
C8 H8 0.9800 . ?
C10 N4 1.3900 . ?
C10 C11 1.3900 . ?
N4 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?

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 175.9(6) . . ?
N1 Fe1 N1 180.0 3_465 . ?
N1 Fe1 N3 88.7(4) 3_465 3_465 ?
N1 Fe1 N3 91.3(4) 3_465 . ?
N1 Fe1 N3 91.3(4) . 3_465 ?
N1 Fe1 N3 88.7(4) . . ?
N3 Fe1 N3 180.0(3) . 3_465 ?
N2 Fe1 N1 88.8(4) 4_565 . ?
N2 Fe1 N1 88.8(4) 2_455 3_465 ?
N2 Fe1 N1 91.2(4) 4_565 3_465 ?
N2 Fe1 N1 91.2(4) 2_455 . ?
N2 Fe1 N3 90.2(4) 2_455 . ?
N2 Fe1 N3 90.2(4) 4_565 3_465 ?
N2 Fe1 N3 89.8(4) 4_565 . ?
N2 Fe1 N3 89.8(4) 2_455 3_465 ?
N2 Fe1 N2 180.0(6) 4_565 2_455 ?
C1 N1 Fe1 166.4(12) . . ?
C7 N3 Fe1 117.5(5) . . ?
C7 N3 C3 120.0 . . ?
C3 N3 Fe1 122.1(5) . . ?
C7A N3 Fe1 126.5(10) . . ?
C7A N3 C3A 116.8(15) . . ?
C3A N3 Fe1 116.6(9) . . ?
N3 C7 H7 120.0 . . ?
C6 C7 N3 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 118.9(10) . . ?
C4 C5 C8 120.5(10) . . ?
C6A C5 C4A 122.9(15) . . ?
C6A C5 C8 125.3(13) . . ?
C4A C5 C8 111.9(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N1 C1 Ag1 173.1(12) . . ?
N2 C2 Ag1 174.4(14) . . ?
C10A C9 H9B 111.8 . . ?
C10A C9 C8 118.7(16) . 3_666 ?
C8 C9 H9B 111.8 3_666 . ?
C8 C9 H9B 111.8 . . ?
C8 C9 H9A 109.1 3_666 . ?
C8 C9 H9A 109.1 . . ?
C8 C9 C10A 110.2(18) . . ?
C8 C9 C8 91.0(15) . 3_666 ?
C10 C9 H9A 109.1 . . ?
C10 C9 C8 125.9(14) . . ?
C10 C9 C8 110.6(15) . 3_666 ?
N4A C10A C9 113(2) . . ?
N4A C10A C11A 120.0 . . ?
C11A C10A C9 126(2) . . ?
C14A N4A C10A 120.0 . . ?
N4A C14A H14A 120.0 . . ?
C13A C14A N4A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C2 N2 Fe1 171.2(12) . 2_445 ?
N3 C7A H7A 118.5 . . ?
N3 C7A C6A 123.0(15) . . ?
C6A C7A H7A 118.5 . . ?
C5 C6A C7A 117.0(15) . . ?
C5 C6A H6A 121.5 . . ?
C7A C6A H6A 121.5 . . ?
C5 C4A H4A 121.5 . . ?
C3A C4A C5 117.0(15) . . ?
C3A C4A H4A 121.5 . . ?
N3 C3A C4A 122.8(16) . . ?
N3 C3A H3A 118.6 . . ?
C4A C3A H3A 118.6 . . ?
C5 C8 C9 120.8(15) . 3_666 ?
C5 C8 H8 109.7 . . ?
C9 C8 C5 116.2(13) . . ?
C9 C8 C9 89.0(15) . 3_666 ?
C9 C8 H8 109.7 3_666 . ?
C9 C8 H8 109.7 . . ?
N4 C10 C9 120.4(8) . . ?
N4 C10 C11 120.0 . . ?
C11 C10 C9 119.4(8) . . ?
C10 N4 C14 120.0 . . ?
N4 C14 H14 120.0 . . ?
N4 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?

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

data_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1897827'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2019-02-15
_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(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1397(9)
_cell_length_b                   16.1472(18)
_cell_length_c                   12.4881(13)
_cell_angle_alpha                90
_cell_angle_beta                 123.039(4)
_cell_angle_gamma                90
_cell_volume                     1375.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3377
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.003
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1103 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7787. 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    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12190
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1762
_reflns_number_total             2553
_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         1.426
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.043
_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)+(0.0793P)²+20.8916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C7A = C6A-C5 = C4A-C3A
 1.39 with sigma of 0.002
 C7A-C6A = C5-C4A = C3A-N3
 1.39 with sigma of 0.002
 C3A-C6A = C7A-C4A
 2.78 with sigma of 0.002
 C10-C9 \\sim C9-C10A
 with sigma of 0.01
 N4-C9 \\sim C9-C11
 with sigma of 0.02
3. Restrained planarity
 C7A, N3, C6A, C5, C4A, C3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(N4) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14A) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(N4)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(N4A)
Uanis(C3A) = Uanis(C4A) = Uanis(C6A) = Uanis(C7A)
5. Others
 Fixed Sof: C7(0.5) H7(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 H9B(0.5) H9A(0.5) C10A(0.5) N4A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
 C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5) C7A(0.5) H7A(0.5) C6A(0.5) H6A(0.5)
 C4A(0.5) H4A(0.5) C3A(0.5) H3A(0.5) C10(0.5) N4(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9B), C9(H9A), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C14A(H14A), C13A(H13A), C12A(H12A),
 C11A(H11A), C7A(H7A), C6A(H6A), C4A(H4A), C3A(H3A), C14(H14), C13(H13),
 C12(H12), C11(H11)
6.c Fitted hexagon refined as free rotating group:
 N3(C7,C6,C5,C4,C3), C10A(N4A,C14A,C13A,C12A,C11A), C10(N4,C14,C13,C12,C11)
;
_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 -0.46884(14) 0.26463(6) 0.28400(9) 0.0544(4) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0212(5) Uani 1 2 d S T P A .
N1 N -0.4972(12) 0.4222(5) 0.1215(8) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.2054(9) 0.5115(5) 0.1185(6) 0.040(2) Uani 1 1 d D . . . .
C7 C -0.1301(11) 0.5241(8) 0.2474(7) 0.035(5) Uani 0.5 1 d G . . A 1
H7 H -0.216428 0.531964 0.275576 0.042 Uiso 0.5 1 calc R . . A 1
C6 C 0.0714(12) 0.5253(9) 0.3351(6) 0.050(7) Uani 0.5 1 d G . . A 1
H6 H 0.122890 0.533855 0.423176 0.060 Uiso 0.5 1 calc R . . A 1
C5 C 0.1977(9) 0.5138(8) 0.2939(8) 0.078(5) Uani 1 1 d DG U . A .
C4 C 0.1224(11) 0.5012(9) 0.1650(9) 0.059(7) Uani 0.5 1 d G . . A 1
H4 H 0.208659 0.493370 0.136803 0.071 Uiso 0.5 1 calc R . . A 1
C3 C -0.0792(12) 0.5001(8) 0.0773(6) 0.058(8) Uani 0.5 1 d G . . A 1
H3 H -0.130659 0.491479 -0.010798 0.069 Uiso 0.5 1 calc R . . A 1
C1 C -0.4857(15) 0.3703(7) 0.1870(11) 0.038(3) Uani 1 1 d . . . . .
C2 C -0.4563(19) 0.1553(9) 0.3720(12) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.509(2) 0.5680(12) 0.4997(14) 0.082(5) Uani 1 1 d D . . . .
H9B H 0.408272 0.604503 0.497523 0.099 Uiso 0.5 1 calc R . . B 2
H9A H 0.404016 0.601540 0.497250 0.099 Uiso 0.5 1 calc R . . C 1
C10A C 0.664(2) 0.6185(12) 0.4920(19) 0.079(4) Uani 0.5 1 d D U . D 2
N4A N 0.790(3) 0.5703(8) 0.4761(18) 0.079(4) Uani 0.5 1 d G U . D 2
C14A C 0.948(2) 0.6069(12) 0.4794(18) 0.079(4) Uani 0.5 1 d G U . D 2
H14A H 1.034277 0.573887 0.468512 0.095 Uiso 0.5 1 calc R . . D 2
C13A C 0.978(2) 0.6917(12) 0.499(2) 0.079(4) Uani 0.5 1 d G U . D 2
H13A H 1.085800 0.716752 0.500763 0.095 Uiso 0.5 1 calc R . . D 2
C12A C 0.852(3) 0.7400(8) 0.514(2) 0.079(4) Uani 0.5 1 d G U . D 2
H12A H 0.872607 0.797998 0.527495 0.095 Uiso 0.5 1 calc R . . D 2
C11A C 0.694(3) 0.7034(12) 0.511(2) 0.079(4) Uani 0.5 1 d G U . D 2
H11A H 0.607890 0.736380 0.521975 0.095 Uiso 0.5 1 calc R . . D 2
N2 N -0.4665(13) 0.0952(6) 0.4171(9) 0.039(2) Uani 1 1 d . . . . .
C7A C -0.103(2) 0.5849(6) 0.1718(16) 0.085(6) Uani 0.5 1 d D U . A 2
H7A H -0.175445 0.635163 0.147552 0.102 Uiso 0.5 1 calc R . . A 2
C6A C 0.099(2) 0.5890(8) 0.2584(19) 0.085(6) Uani 0.5 1 d D U . A 2
H6A H 0.164857 0.640257 0.291392 0.102 Uiso 0.5 1 calc R . . A 2
C4A C 0.109(2) 0.4382(8) 0.239(2) 0.085(6) Uani 0.5 1 d D U . A 2
H4A H 0.182042 0.388152 0.261452 0.102 Uiso 0.5 1 calc R . . A 2
C3A C -0.0919(19) 0.4403(7) 0.149(2) 0.085(6) Uani 0.5 1 d D U . A 2
H3A H -0.155258 0.390316 0.106634 0.102 Uiso 0.5 1 calc R . . A 2
C8 C 0.417(2) 0.5040(12) 0.3929(15) 0.089(6) Uani 1 1 d . . . . .
H8 H 0.491121 0.501028 0.350040 0.107 Uiso 1 1 calc R . . A .
C10 C 0.678(3) 0.6222(12) 0.5323(16) 0.092(5) Uani 0.5 1 d D U . D 1
N4 N 0.765(3) 0.6716(12) 0.6410(14) 0.092(5) Uani 0.5 1 d DG U . D 1
C14 C 0.905(3) 0.7300(11) 0.6613(17) 0.092(5) Uani 0.5 1 d G U . D 1
H14 H 0.964771 0.763801 0.735575 0.111 Uiso 0.5 1 calc R . . D 1
C13 C 0.957(3) 0.7391(11) 0.573(2) 0.092(5) Uani 0.5 1 d G U . D 1
H13 H 1.052397 0.779028 0.586630 0.111 Uiso 0.5 1 calc R . . D 1
C12 C 0.869(3) 0.6897(13) 0.4641(19) 0.092(5) Uani 0.5 1 d G U . D 1
H12 H 0.905027 0.695882 0.403614 0.111 Uiso 0.5 1 calc R . . D 1
C11 C 0.730(3) 0.6313(13) 0.4438(16) 0.092(5) Uani 0.5 1 d DG U . D 1
H11 H 0.670028 0.597509 0.369540 0.111 Uiso 0.5 1 calc R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.052(12) . ?
Ag1 C2 2.052(13) . ?
Fe1 N1 1.960(9) 3_465 ?
Fe1 N1 1.960(9) . ?
Fe1 N3 2.026(6) . ?
Fe1 N3 2.026(6) 3_465 ?
Fe1 N2 1.954(9) 4_565 ?
Fe1 N2 1.954(9) 2_455 ?
N1 C1 1.140(13) . ?
N3 C7 1.3900 . ?
N3 C3 1.3900 . ?
N3 C7A 1.391(2) . ?
N3 C3A 1.392(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6A 1.390(2) . ?
C5 C4A 1.392(2) . ?
C5 C8 1.530(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C2 N2 1.148(15) . ?
C9 H9B 1.0000 . ?
C9 H9A 1.0000 . ?
C9 C10A 1.55(2) . ?
C9 C8 1.52(2) . ?
C9 C8 1.62(3) 3_666 ?
C9 C10 1.48(2) . ?
C10A N4A 1.3900 . ?
C10A C11A 1.3900 . ?
N4A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.391(2) . ?
C6A H6A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.392(2) . ?
C3A H3A 0.9500 . ?
C8 H8 1.0000 . ?
C10 N4 1.3900 . ?
C10 C11 1.3900 . ?
N4 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
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 176.8(5) . . ?
N1 Fe1 N1 180.0 . 3_465 ?
N1 Fe1 N3 90.9(3) 3_465 . ?
N1 Fe1 N3 90.9(3) . 3_465 ?
N1 Fe1 N3 89.1(3) 3_465 3_465 ?
N1 Fe1 N3 89.1(3) . . ?
N3 Fe1 N3 180.0 3_465 . ?
N2 Fe1 N1 92.3(4) 4_565 3_465 ?
N2 Fe1 N1 87.7(4) 4_565 . ?
N2 Fe1 N1 92.3(4) 2_455 . ?
N2 Fe1 N1 87.7(4) 2_455 3_465 ?
N2 Fe1 N3 90.5(4) 2_455 3_465 ?
N2 Fe1 N3 89.5(4) 2_455 . ?
N2 Fe1 N3 89.5(4) 4_565 3_465 ?
N2 Fe1 N3 90.5(4) 4_565 . ?
N2 Fe1 N2 180.0(5) 4_565 2_455 ?
C1 N1 Fe1 171.6(9) . . ?
C7 N3 Fe1 117.3(5) . . ?
C7 N3 C3 120.0 . . ?
C3 N3 Fe1 122.5(5) . . ?
C7A N3 Fe1 126.1(8) . . ?
C7A N3 C3A 115.9(11) . . ?
C3A N3 Fe1 118.0(7) . . ?
N3 C7 H7 120.0 . . ?
N3 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C8 119.2(9) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 120.3(9) . . ?
C6A C5 C4A 123.7(11) . . ?
C6A C5 C8 124.5(12) . . ?
C4A C5 C8 111.7(12) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N1 C1 Ag1 171.2(10) . . ?
N2 C2 Ag1 173.9(12) . . ?
C10A C9 H9B 111.8 . . ?
C10A C9 C8 119.0(13) . 3_666 ?
C8 C9 H9B 111.8 3_666 . ?
C8 C9 H9B 111.8 . . ?
C8 C9 H9A 109.7 3_666 . ?
C8 C9 H9A 109.7 . . ?
C8 C9 C10A 109.3(15) . . ?
C8 C9 C8 91.2(14) . 3_666 ?
C10 C9 H9A 109.7 . . ?
C10 C9 C8 125.4(12) . . ?
C10 C9 C8 109.1(13) . 3_666 ?
N4A C10A C9 113.9(15) . . ?
N4A C10A C11A 120.0 . . ?
C11A C10A C9 125.8(15) . . ?
C10A N4A C14A 120.0 . . ?
N4A C14A H14A 120.0 . . ?
C13A C14A N4A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C2 N2 Fe1 173.6(10) . 2_445 ?
N3 C7A H7A 118.0 . . ?
N3 C7A C6A 123.9(11) . . ?
C6A C7A H7A 118.0 . . ?
C5 C6A C7A 116.1(11) . . ?
C5 C6A H6A 122.0 . . ?
C7A C6A H6A 122.0 . . ?
C5 C4A H4A 121.9 . . ?
C3A C4A C5 116.1(11) . . ?
C3A C4A H4A 121.9 . . ?
N3 C3A H3A 118.1 . . ?
C4A C3A N3 123.7(11) . . ?
C4A C3A H3A 118.1 . . ?
C5 C8 C9 118.9(14) . 3_666 ?
C5 C8 H8 110.5 . . ?
C9 C8 C5 116.0(13) . . ?
C9 C8 C9 88.8(14) . 3_666 ?
C9 C8 H8 110.5 3_666 . ?
C9 C8 H8 110.5 . . ?
N4 C10 C9 120.7(7) . . ?
N4 C10 C11 120.0 . . ?
C11 C10 C9 118.7(7) . . ?
C10 N4 C14 120.0 . . ?
N4 C14 H14 120.0 . . ?
N4 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?

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

data_260k_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897822'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-04
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.367(3)
_cell_length_b                   14.371(4)
_cell_length_c                   16.929(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3008.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    260
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0782 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.8778. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            light
_exptl_crystal_colour_primary    light
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      260
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2423
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.095
_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)+(0.0652P)²+45.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C7)
Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8)
4. Same fragment restrains
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
5.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
5.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13)
;
_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 0.22876(8) 1.04655(7) 0.26191(5) 0.0616(3) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0300(4) Uani 1 2 d S T P . .
N2 N 0.3911(7) 0.9633(6) 0.5948(4) 0.0483(19) Uani 1 1 d . . . . .
N3 N 0.3658(7) 1.0268(6) 0.4214(4) 0.0466(19) Uani 1 1 d . . . . .
C14 C 0.3489(9) 0.9552(7) 0.6546(5) 0.051(2) Uani 1 1 d . . . . .
C15 C 0.3134(9) 1.0393(8) 0.3667(6) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.5061(6) 0.8521(5) 0.4621(4) 0.0371(16) Uani 1 1 d D . . . .
C1 C 0.4191(8) 0.7971(6) 0.4688(6) 0.049(2) Uani 1 1 d D . . . .
H1 H 0.351373 0.824043 0.475334 0.059 Uiso 1 1 calc R . . . .
C2 C 0.4277(10) 0.6993(7) 0.4663(7) 0.064(3) Uani 1 1 d D U . . .
H2 H 0.365400 0.663403 0.470254 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5277(9) 0.6550(7) 0.4579(6) 0.059(3) Uani 1 1 d D U . . .
C4 C 0.6154(11) 0.7142(7) 0.4432(8) 0.071(3) Uani 1 1 d D . . . .
H4 H 0.682998 0.689865 0.430916 0.085 Uiso 1 1 calc R . . . .
C5 C 0.5996(9) 0.8103(6) 0.4472(6) 0.053(2) Uani 1 1 d D . . . .
H5 H 0.659490 0.848144 0.438689 0.064 Uiso 1 1 calc R . . . .
C6 C 0.5496(13) 0.5543(8) 0.4683(7) 0.072(3) Uani 1 1 d . . . . .
H6 H 0.619279 0.537226 0.444835 0.087 Uiso 1 1 calc R . . . .
C7 C 0.4605(13) 0.4853(8) 0.4434(7) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.394618 0.519451 0.429334 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4868(10) 0.4111(7) 0.3776(6) 0.110(3) Uani 1 1 d . . . . .
C9 C 0.5866(8) 0.3981(7) 0.3414(7) 0.110(3) Uani 1 1 d G . . . .
H9 H 0.645125 0.435113 0.355646 0.132 Uiso 1 1 calc R . . . .
C10 C 0.5988(8) 0.3300(8) 0.2838(6) 0.110(3) Uani 1 1 d G . . . .
H10 H 0.665556 0.321325 0.259586 0.132 Uiso 1 1 calc R . . . .
C11 C 0.5113(10) 0.2747(7) 0.2625(6) 0.110(3) Uani 1 1 d G . . . .
H11 H 0.519503 0.229095 0.223984 0.132 Uiso 1 1 calc R . . . .
C12 C 0.4116(8) 0.2876(7) 0.2987(7) 0.110(3) Uani 1 1 d G . . . .
H12 H 0.353017 0.250652 0.284442 0.132 Uiso 1 1 calc R . . . .
C13 C 0.3993(8) 0.3558(8) 0.3563(6) 0.110(3) Uani 1 1 d G . . . .
H13 H 0.332585 0.364439 0.380503 0.132 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 C14 2.055(9) 2_574 ?
Ag1 C15 2.062(9) . ?
Fe1 N2 2.160(8) 5_676 ?
Fe1 N2 2.160(8) . ?
Fe1 N3 2.162(8) 5_676 ?
Fe1 N3 2.162(8) . ?
Fe1 N1 2.222(7) 5_676 ?
Fe1 N1 2.222(7) . ?
N2 C14 1.146(12) . ?
N3 C15 1.144(12) . ?
N1 C1 1.340(10) . ?
N1 C5 1.327(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.410(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(13) . ?
C3 C4 1.400(13) . ?
C3 C6 1.483(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9800 . ?
C6 C7 1.605(17) 5_666 ?
C6 C7 1.541(18) . ?
C7 H7 0.9800 . ?
C7 C8 1.577(14) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?

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
C14 Ag1 C15 175.5(4) 2_574 . ?
N2 Fe1 N2 180.0(4) . 5_676 ?
N2 Fe1 N3 88.7(3) . 5_676 ?
N2 Fe1 N3 88.7(3) 5_676 . ?
N2 Fe1 N3 91.3(3) 5_676 5_676 ?
N2 Fe1 N3 91.3(3) . . ?
N2 Fe1 N1 90.1(3) 5_676 5_676 ?
N2 Fe1 N1 89.9(3) . 5_676 ?
N2 Fe1 N1 90.1(3) . . ?
N2 Fe1 N1 89.9(3) 5_676 . ?
N3 Fe1 N3 180.0 . 5_676 ?
N3 Fe1 N1 91.1(3) 5_676 5_676 ?
N3 Fe1 N1 91.1(3) . . ?
N3 Fe1 N1 88.9(3) . 5_676 ?
N3 Fe1 N1 88.9(3) 5_676 . ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 165.0(9) . . ?
C15 N3 Fe1 163.9(8) . . ?
N2 C14 Ag1 174.8(10) . 2_575 ?
N3 C15 Ag1 172.5(10) . . ?
C1 N1 Fe1 120.8(6) . . ?
C5 N1 Fe1 121.1(6) . . ?
C5 N1 C1 116.7(8) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(10) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 115.2(10) . . ?
C2 C3 C6 126.4(11) . . ?
C4 C3 C6 118.2(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(11) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 125.3(10) . . ?
N1 C5 H5 117.3 . . ?
C4 C5 H5 117.3 . . ?
C3 C6 H6 110.9 . . ?
C3 C6 C7 117.7(12) . . ?
C3 C6 C7 116.3(10) . 5_666 ?
C7 C6 H6 110.9 . . ?
C7 C6 H6 110.9 5_666 . ?
C7 C6 C7 88.3(10) . 5_666 ?
C6 C7 C6 91.7(10) . 5_666 ?
C6 C7 H7 109.8 . . ?
C6 C7 H7 109.8 5_666 . ?
C6 C7 C8 118.7(12) . . ?
C8 C7 C6 115.7(10) . 5_666 ?
C8 C7 H7 109.8 . . ?
C9 C8 C7 125.8(9) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 114.2(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -162.2(8) . . . . ?
Fe1 N1 C5 C4 162.5(9) . . . . ?
N1 C1 C2 C3 1.1(17) . . . . ?
C1 N1 C5 C4 -4.4(16) . . . . ?
C1 C2 C3 C4 -7.1(16) . . . . ?
C1 C2 C3 C6 168.6(11) . . . . ?
C2 C3 C4 C5 7.4(17) . . . . ?
C2 C3 C6 C7 -68.5(16) . . . 5_666 ?
C2 C3 C6 C7 34.4(17) . . . . ?
C3 C4 C5 N1 -1.9(19) . . . . ?
C3 C6 C7 C6 -119.0(14) . . . 5_666 ?
C3 C6 C7 C8 120.3(13) . . . . ?
C4 C3 C6 C7 107.1(14) . . . 5_666 ?
C4 C3 C6 C7 -150.0(12) . . . . ?
C5 N1 C1 C2 4.7(14) . . . . ?
C6 C3 C4 C5 -168.7(11) . . . . ?
C6 C7 C8 C9 3.3(16) . . . . ?
C6 C7 C8 C9 -104.2(12) 5_666 . . . ?
C6 C7 C8 C13 -176.5(9) . . . . ?
C6 C7 C8 C13 76.0(13) 5_666 . . . ?
C7 C6 C7 C6 -0.001(1) 5_666 . . 5_666 ?
C7 C6 C7 C8 -120.7(14) 5_666 . . . ?
C7 C8 C9 C10 -179.8(12) . . . . ?
C7 C8 C13 C12 179.9(11) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?

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

data_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1897826'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02667 Ang.
RESPONSE: The is caused by the drastic disorder of aromatic ring at high temperature
;
# Added during the CSD deposition process: Monday 18 February 2019 11:52 AM
# end Validation Reply Form

_audit_creation_date             2018-11-05
_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(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1858(8)
_cell_length_b                   16.4312(16)
_cell_length_c                   12.5534(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.720(3)
_cell_angle_gamma                90
_cell_volume                     1420.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3481
_cell_measurement_temperature    185
_cell_measurement_theta_max      27.091
_cell_measurement_theta_min      2.292
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1226 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.7893. 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    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12469
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.800
_diffrn_ambient_temperature      185
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1666
_reflns_number_total             2631
_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         1.394
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.040
_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)+(0.0972P)²+14.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N3-C7A = C6A-C5 = C4A-C3A
 1.39 with sigma of 0.002
 C7A-C6A = C5-C4A = C3A-N3
 1.39 with sigma of 0.002
 C3A-C6A = C7A-C4A
 2.78 with sigma of 0.002
 C10-C9 \\sim C9-C10A
 with sigma of 0.01
 N4-C9 \\sim C9-C11
 with sigma of 0.02
3. Restrained planarity
 C7A, N3, C6A, C5, C4A, C3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4A) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C14A) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(N4)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(N4A)
Uanis(C3A) = Uanis(C4A) = Uanis(C6A) = Uanis(C7A)
5. Others
 Fixed Sof: C7(0.5) H7(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 H9B(0.5) H9A(0.5) C10A(0.5) N4A(0.5) C14A(0.5) H14A(0.5) C13A(0.5) H13A(0.5)
 C12A(0.5) H12A(0.5) C11A(0.5) H11A(0.5) C7A(0.5) H7A(0.5) C6A(0.5) H6A(0.5)
 C4A(0.5) H4A(0.5) C3A(0.5) H3A(0.5) C10(0.5) N4(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9B), C9(H9A), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C14A(H14A), C13A(H13A), C12A(H12A),
 C11A(H11A), C7A(H7A), C6A(H6A), C4A(H4A), C3A(H3A), C14(H14), C13(H13),
 C12(H12), C11(H11)
6.c Fitted hexagon refined as free rotating group:
 N3(C7,C6,C5,C4,C3), C10A(N4A,C14A,C13A,C12A,C11A), C10(N4,C14,C13,C12,C11)
;
_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 -0.46519(16) 0.26511(7) 0.28537(10) 0.0791(5) Uani 1 1 d . . . . .
Fe1 Fe -0.500000 0.500000 0.000000 0.0325(5) Uani 1 2 d S T P A .
N1 N -0.4948(13) 0.4213(6) 0.1270(9) 0.053(2) Uani 1 1 d . . . . .
N3 N -0.1975(9) 0.5121(5) 0.1210(7) 0.059(3) Uani 1 1 d D . . . .
C7 C -0.1243(12) 0.5247(8) 0.2486(8) 0.051(5) Uani 0.5 1 d G . . A 1
H7 H -0.210630 0.532478 0.276361 0.061 Uiso 0.5 1 calc R . . A 1
C6 C 0.0752(13) 0.5261(9) 0.3357(6) 0.075(8) Uani 0.5 1 d G . . A 1
H6 H 0.125187 0.534688 0.422948 0.090 Uiso 0.5 1 calc R . . A 1
C5 C 0.2015(9) 0.5147(8) 0.2951(9) 0.096(6) Uani 1 1 d DG U . A .
C4 C 0.1283(12) 0.5021(10) 0.1675(10) 0.082(9) Uani 0.5 1 d G . . A 1
H4 H 0.214577 0.494396 0.139730 0.098 Uiso 0.5 1 calc R . . A 1
C3 C -0.0712(14) 0.5008(8) 0.0804(6) 0.074(8) Uani 0.5 1 d G . . A 1
H3 H -0.121239 0.492186 -0.006859 0.089 Uiso 0.5 1 calc R . . A 1
C1 C -0.4797(16) 0.3688(8) 0.1911(12) 0.060(3) Uani 1 1 d . . . . .
C2 C -0.455(2) 0.1566(9) 0.3699(12) 0.071(4) Uani 1 1 d . . . . .
C9 C 0.507(2) 0.5680(13) 0.5001(15) 0.104(6) Uani 1 1 d D . . . .
H9B H 0.406531 0.603423 0.499250 0.125 Uiso 0.5 1 calc R . . B 2
H9A H 0.403709 0.601470 0.499085 0.125 Uiso 0.5 1 calc R . . C 1
C10A C 0.661(2) 0.6177(12) 0.494(2) 0.099(4) Uani 0.5 1 d D U . D 2
N4A N 0.785(3) 0.5697(9) 0.4768(19) 0.099(4) Uani 0.5 1 d G U . D 2
C14A C 0.939(3) 0.6053(12) 0.4766(19) 0.099(4) Uani 0.5 1 d G U . D 2
H14A H 1.023928 0.572479 0.465047 0.119 Uiso 0.5 1 calc R . . D 2
C13A C 0.969(3) 0.6888(13) 0.493(2) 0.099(4) Uani 0.5 1 d G U . D 2
H13A H 1.074069 0.713107 0.493138 0.119 Uiso 0.5 1 calc R . . D 2
C12A C 0.845(3) 0.7368(9) 0.510(2) 0.099(4) Uani 0.5 1 d G U . D 2
H12A H 0.865105 0.793891 0.521578 0.119 Uiso 0.5 1 calc R . . D 2
C11A C 0.691(3) 0.7013(12) 0.510(2) 0.099(4) Uani 0.5 1 d G U . D 2
H11A H 0.605997 0.734048 0.521927 0.119 Uiso 0.5 1 calc R . . D 2
N2 N -0.4618(15) 0.0973(6) 0.4152(9) 0.059(2) Uani 1 1 d . . . . .
C7A C -0.095(2) 0.5833(6) 0.1779(17) 0.096(5) Uani 0.5 1 d D U . A 2
H7A H -0.167537 0.632459 0.155720 0.115 Uiso 0.5 1 calc R . . A 2
C6A C 0.104(2) 0.5889(8) 0.265(2) 0.096(5) Uani 0.5 1 d D U . A 2
H6A H 0.168755 0.639134 0.299819 0.115 Uiso 0.5 1 calc R . . A 2
C4A C 0.118(2) 0.4401(8) 0.240(2) 0.096(5) Uani 0.5 1 d D U . A 2
H4A H 0.190462 0.391017 0.261772 0.115 Uiso 0.5 1 calc R . . A 2
C3A C -0.081(2) 0.4434(7) 0.151(2) 0.096(5) Uani 0.5 1 d D U . A 2
H3A H -0.142382 0.394710 0.105919 0.115 Uiso 0.5 1 calc R . . A 2
C8 C 0.416(2) 0.5043(12) 0.3934(16) 0.105(6) Uani 1 1 d . . . . .
H8 H 0.490280 0.502679 0.350857 0.126 Uiso 1 1 calc R . . A .
C10 C 0.681(3) 0.6180(12) 0.5378(16) 0.103(4) Uani 0.5 1 d D U . D 1
N4 N 0.760(3) 0.6683(12) 0.6433(15) 0.103(4) Uani 0.5 1 d DG U . D 1
C14 C 0.893(3) 0.7284(11) 0.6611(18) 0.103(4) Uani 0.5 1 d G U . D 1
H14 H 0.947009 0.762880 0.733265 0.124 Uiso 0.5 1 calc R . . D 1
C13 C 0.945(3) 0.7382(11) 0.573(2) 0.103(4) Uani 0.5 1 d G U . D 1
H13 H 1.035139 0.779224 0.585580 0.124 Uiso 0.5 1 calc R . . D 1
C12 C 0.865(3) 0.6878(13) 0.4679(19) 0.103(4) Uani 0.5 1 d G U . D 1
H12 H 0.900969 0.694402 0.407898 0.124 Uiso 0.5 1 calc R . . D 1
C11 C 0.733(3) 0.6277(12) 0.4500(16) 0.103(4) Uani 0.5 1 d DG U . D 1
H11 H 0.678666 0.593235 0.377899 0.124 Uiso 0.5 1 calc R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.041(13) . ?
Ag1 C2 2.054(14) . ?
Fe1 N1 2.035(10) . ?
Fe1 N1 2.035(10) 3_465 ?
Fe1 N3 2.100(6) 3_465 ?
Fe1 N3 2.100(6) . ?
Fe1 N2 2.037(10) 2_455 ?
Fe1 N2 2.037(10) 4_565 ?
N1 C1 1.140(14) . ?
N3 C7 1.3900 . ?
N3 C3 1.3900 . ?
N3 C7A 1.391(2) . ?
N3 C3A 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6A 1.391(2) . ?
C5 C4A 1.393(2) . ?
C5 C8 1.517(17) . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C2 N2 1.144(16) . ?
C9 H9B 1.0000 . ?
C9 H9A 1.0000 . ?
C9 C10A 1.54(2) . ?
C9 C8 1.64(3) 3_666 ?
C9 C8 1.54(2) . ?
C9 C10 1.48(2) . ?
C10A N4A 1.3900 . ?
C10A C11A 1.3900 . ?
N4A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C14A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C11A 1.3900 . ?
C11A H11A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.392(2) . ?
C6A H6A 0.9500 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.392(2) . ?
C3A H3A 0.9500 . ?
C8 H8 1.0000 . ?
C10 N4 1.3900 . ?
C10 C11 1.3900 . ?
N4 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
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 176.3(5) . . ?
N1 Fe1 N1 180.0 3_465 . ?
N1 Fe1 N3 88.7(3) 3_465 3_465 ?
N1 Fe1 N3 88.7(3) . . ?
N1 Fe1 N3 91.3(3) . 3_465 ?
N1 Fe1 N3 91.3(3) 3_465 . ?
N1 Fe1 N2 91.9(4) . 2_455 ?
N1 Fe1 N2 88.1(4) . 4_565 ?
N1 Fe1 N2 88.1(4) 3_465 2_455 ?
N1 Fe1 N2 91.9(4) 3_465 4_565 ?
N3 Fe1 N3 180.0 . 3_465 ?
N2 Fe1 N3 90.1(4) 2_455 . ?
N2 Fe1 N3 89.9(4) 2_455 3_465 ?
N2 Fe1 N3 90.1(4) 4_565 3_465 ?
N2 Fe1 N3 89.9(4) 4_565 . ?
N2 Fe1 N2 180.0(5) 4_565 2_455 ?
C1 N1 Fe1 169.1(10) . . ?
C7 N3 Fe1 116.9(5) . . ?
C7 N3 C3 120.0 . . ?
C3 N3 Fe1 122.8(5) . . ?
C7A N3 Fe1 126.8(8) . . ?
C7A N3 C3A 114.1(11) . . ?
C3A N3 Fe1 119.1(8) . . ?
N3 C7 H7 120.0 . . ?
C6 C7 N3 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 118.9(9) . . ?
C4 C5 C8 120.6(9) . . ?
C6A C5 C4A 125.5(11) . . ?
C6A C5 C8 124.2(12) . . ?
C4A C5 C8 110.3(12) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C3 H3 120.0 . . ?
C4 C3 N3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N1 C1 Ag1 172.4(11) . . ?
N2 C2 Ag1 175.3(13) . . ?
C10A C9 H9B 112.4 . . ?
C10A C9 C8 117.5(14) . 3_666 ?
C8 C9 H9B 112.4 3_666 . ?
C8 C9 H9B 112.4 . . ?
C8 C9 H9A 111.0 3_666 . ?
C8 C9 H9A 111.0 . . ?
C8 C9 C10A 109.6(15) . . ?
C8 C9 C8 90.5(15) . 3_666 ?
C10 C9 H9A 111.0 . . ?
C10 C9 C8 125.5(12) . . ?
C10 C9 C8 105.2(13) . 3_666 ?
N4A C10A C9 113.3(16) . . ?
N4A C10A C11A 120.0 . . ?
C11A C10A C9 126.6(16) . . ?
C14A N4A C10A 120.0 . . ?
N4A C14A H14A 120.0 . . ?
C13A C14A N4A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C2 N2 Fe1 172.1(11) . 2_445 ?
N3 C7A H7A 117.1 . . ?
N3 C7A C6A 125.7(11) . . ?
C6A C7A H7A 117.1 . . ?
C5 C6A C7A 114.3(11) . . ?
C5 C6A H6A 122.8 . . ?
C7A C6A H6A 122.8 . . ?
C5 C4A H4A 122.8 . . ?
C3A C4A C5 114.4(11) . . ?
C3A C4A H4A 122.8 . . ?
N3 C3A H3A 117.3 . . ?
C4A C3A N3 125.5(12) . . ?
C4A C3A H3A 117.3 . . ?
C5 C8 C9 115.5(13) . . ?
C5 C8 C9 120.7(15) . 3_666 ?
C5 C8 H8 109.8 . . ?
C9 C8 C9 89.5(15) . 3_666 ?
C9 C8 H8 109.8 3_666 . ?
C9 C8 H8 109.8 . . ?
N4 C10 C9 120.5(8) . . ?
N4 C10 C11 120.0 . . ?
C11 C10 C9 117.8(8) . . ?
C10 N4 C14 120.0 . . ?
N4 C14 H14 120.0 . . ?
C13 C14 N4 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?

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

data_120k_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897824'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2405(7)
_cell_length_b                   13.9694(9)
_cell_length_c                   16.0892(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2751.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0782 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.8778. 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    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52006
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         2.532
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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                2696
_reflns_number_total             3169
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.099
_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)+(0.0127P)²+29.7219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1054
_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(C6) = Uanis(C7)
Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8)
3. Same fragment restrains
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
4.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
4.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13)
;
_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 0.23000(3) 1.04388(3) 0.26180(2) 0.02160(12) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.00977(18) Uani 1 2 d S T P . .
N2 N 0.4021(3) 0.9701(3) 0.5912(2) 0.0145(8) Uani 1 1 d . . . . .
N3 N 0.3807(3) 1.0205(3) 0.4228(2) 0.0153(8) Uani 1 1 d . . . . .
C14 C 0.3528(4) 0.9578(4) 0.6508(3) 0.0194(10) Uani 1 1 d . . . . .
C15 C 0.3212(4) 1.0338(4) 0.3688(3) 0.0194(10) Uani 1 1 d . . . . .
N1 N 0.5070(3) 0.8614(3) 0.4685(2) 0.0147(8) Uani 1 1 d D . . . .
C1 C 0.4193(5) 0.8048(4) 0.4717(3) 0.0234(11) Uani 1 1 d D . . . .
H1 H 0.349244 0.833124 0.478414 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4271(5) 0.7048(4) 0.4656(3) 0.0344(14) Uani 1 1 d D . . . .
H2 H 0.362864 0.666742 0.467908 0.041 Uiso 1 1 calc R . . . .
C3 C 0.5284(5) 0.6612(4) 0.4562(3) 0.0336(14) Uani 1 1 d D . . . .
C4 C 0.6163(5) 0.7205(4) 0.4449(3) 0.0323(13) Uani 1 1 d D . . . .
H4 H 0.685892 0.694413 0.431823 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6033(4) 0.8185(4) 0.4527(3) 0.0226(11) Uani 1 1 d D . . . .
H5 H 0.666104 0.857882 0.446621 0.027 Uiso 1 1 calc R . . . .
C6 C 0.5504(6) 0.5544(4) 0.4663(4) 0.0351(10) Uani 1 1 d . . . . .
H6 H 0.621844 0.536088 0.440698 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4592(6) 0.4852(4) 0.4400(4) 0.0351(10) Uani 1 1 d . . . . .
H7 H 0.391801 0.521243 0.424081 0.042 Uiso 1 1 calc R . . . .
C8 C 0.4877(4) 0.4096(3) 0.3730(2) 0.0463(7) Uani 1 1 d . . . . .
C9 C 0.5902(3) 0.3927(3) 0.3388(3) 0.0463(7) Uani 1 1 d G . . . .
H9 H 0.650614 0.431384 0.354545 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6043(3) 0.3193(3) 0.2815(3) 0.0463(7) Uani 1 1 d G . . . .
H10 H 0.674307 0.307719 0.258115 0.056 Uiso 1 1 calc R . . . .
C11 C 0.5159(4) 0.2627(3) 0.2585(3) 0.0463(7) Uani 1 1 d G . . . .
H11 H 0.525512 0.212522 0.219309 0.056 Uiso 1 1 calc R . . . .
C12 C 0.4134(3) 0.2796(3) 0.2927(3) 0.0463(7) Uani 1 1 d G . . . .
H12 H 0.353022 0.240988 0.276934 0.056 Uiso 1 1 calc R . . . .
C13 C 0.3994(3) 0.3531(3) 0.3500(3) 0.0463(7) Uani 1 1 d G . . . .
H13 H 0.329327 0.364653 0.373365 0.056 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 C14 2.054(5) 2_574 ?
Ag1 C15 2.056(5) . ?
Fe1 N2 1.940(4) . ?
Fe1 N2 1.940(4) 5_676 ?
Fe1 N3 1.938(4) . ?
Fe1 N3 1.938(4) 5_676 ?
Fe1 N1 2.004(4) . ?
Fe1 N1 2.004(4) 5_676 ?
N2 C14 1.145(6) . ?
N3 C15 1.150(6) . ?
N1 C1 1.335(6) . ?
N1 C5 1.346(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(8) . ?
C3 C4 1.369(8) . ?
C3 C6 1.524(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(7) . ?
C5 H5 0.9500 . ?
C6 H6 1.0000 . ?
C6 C7 1.611(8) 5_666 ?
C6 C7 1.536(9) . ?
C7 H7 1.0000 . ?
C7 C8 1.547(7) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 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
C14 Ag1 C15 174.3(2) 2_574 . ?
N2 Fe1 N2 180.0 5_676 . ?
N2 Fe1 N1 89.41(16) . 5_676 ?
N2 Fe1 N1 89.41(16) 5_676 . ?
N2 Fe1 N1 90.59(16) . . ?
N2 Fe1 N1 90.59(16) 5_676 5_676 ?
N3 Fe1 N2 87.06(16) . 5_676 ?
N3 Fe1 N2 92.94(16) 5_676 5_676 ?
N3 Fe1 N2 87.06(16) 5_676 . ?
N3 Fe1 N2 92.94(16) . . ?
N3 Fe1 N3 180.0 . 5_676 ?
N3 Fe1 N1 90.72(16) . . ?
N3 Fe1 N1 89.28(16) . 5_676 ?
N3 Fe1 N1 89.28(16) 5_676 . ?
N3 Fe1 N1 90.72(16) 5_676 5_676 ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 172.1(4) . . ?
C15 N3 Fe1 170.4(4) . . ?
N2 C14 Ag1 171.6(4) . 2_575 ?
N3 C15 Ag1 171.2(4) . . ?
C1 N1 Fe1 121.8(3) . . ?
C1 N1 C5 116.7(4) . . ?
C5 N1 Fe1 121.0(3) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(5) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 125.1(6) . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 C6 117.9(5) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.9(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C3 C6 H6 111.2 . . ?
C3 C6 C7 117.3(5) . . ?
C3 C6 C7 115.0(5) . 5_666 ?
C7 C6 H6 111.2 . . ?
C7 C6 H6 111.2 5_666 . ?
C7 C6 C7 89.4(5) . 5_666 ?
C6 C7 C6 90.6(5) . 5_666 ?
C6 C7 H7 110.6 5_666 . ?
C6 C7 H7 110.6 . . ?
C6 C7 C8 117.2(5) . . ?
C8 C7 C6 115.7(5) . 5_666 ?
C8 C7 H7 110.6 . . ?
C9 C8 C7 126.5(4) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 113.4(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -167.3(4) . . . . ?
Fe1 N1 C5 C4 168.3(4) . . . . ?
N1 C1 C2 C3 0.3(8) . . . . ?
C1 N1 C5 C4 -3.9(7) . . . . ?
C1 C2 C3 C4 -6.4(8) . . . . ?
C1 C2 C3 C6 167.1(5) . . . . ?
C2 C3 C4 C5 7.3(8) . . . . ?
C2 C3 C6 C7 -69.6(8) . . . 5_666 ?
C2 C3 C6 C7 33.5(8) . . . . ?
C3 C4 C5 N1 -2.3(8) . . . . ?
C3 C6 C7 C6 -118.0(6) . . . 5_666 ?
C3 C6 C7 C8 122.4(6) . . . . ?
C4 C3 C6 C7 -153.0(6) . . . . ?
C4 C3 C6 C7 103.8(7) . . . 5_666 ?
C5 N1 C1 C2 4.8(7) . . . . ?
C6 C3 C4 C5 -166.7(5) . . . . ?
C6 C7 C8 C9 5.6(7) . . . . ?
C6 C7 C8 C9 -99.5(6) 5_666 . . . ?
C6 C7 C8 C13 -177.0(4) . . . . ?
C6 C7 C8 C13 77.8(6) 5_666 . . . ?
C7 C6 C7 C6 0.000(1) 5_666 . . 5_666 ?
C7 C6 C7 C8 -119.6(6) 5_666 . . . ?
C7 C8 C9 C10 177.2(5) . . . . ?
C7 C8 C13 C12 -177.5(4) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?

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

data_178k
_database_code_depnum_ccdc_archive 'CCDC 1897823'
loop_
_audit_author_name
_audit_author_address
'Long-Fei Wang'
;Sun Yat-Sen university
China
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.2235(6)
_cell_length_b                   14.0648(7)
_cell_length_c                   16.3631(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2813.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    985
_cell_measurement_temperature    178
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0782 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.8778. 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    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      178
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                2532
_reflns_number_total             3231
_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         1.576
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.075
_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)+(0.0385P)²+21.3215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C7)
Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8)
4. Same fragment restrains
{N1, C5, C4, C3, C2, C1} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1, C1, C2, C3, C4, C5}
5.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
5.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13)
;
_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 0.22876(4) 1.04528(3) 0.26234(3) 0.03988(16) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0186(2) Uani 1 2 d S T P . .
N2 N 0.3987(4) 0.9671(3) 0.5928(3) 0.0319(10) Uani 1 1 d . . . . .
N3 N 0.3746(4) 1.0234(3) 0.4226(3) 0.0333(10) Uani 1 1 d . . . . .
C14 C 0.3519(5) 0.9560(4) 0.6525(3) 0.0352(12) Uani 1 1 d . . . . .
C15 C 0.3175(5) 1.0362(4) 0.3685(3) 0.0359(12) Uani 1 1 d . . . . .
N1 N 0.5066(3) 0.8581(3) 0.4654(3) 0.0293(9) Uani 1 1 d D . . . .
C1 C 0.4196(5) 0.8019(4) 0.4705(4) 0.0384(13) Uani 1 1 d D . . . .
H1 H 0.349441 0.829798 0.477537 0.046 Uiso 1 1 calc R . . . .
C2 C 0.4282(6) 0.7024(5) 0.4657(4) 0.0492(16) Uani 1 1 d D U . . .
H2 H 0.364086 0.664408 0.469093 0.059 Uiso 1 1 calc R . . . .
C3 C 0.5286(5) 0.6597(5) 0.4563(4) 0.0460(15) Uani 1 1 d D U . . .
C4 C 0.6157(6) 0.7179(4) 0.4440(4) 0.0473(15) Uani 1 1 d D . . . .
H4 H 0.685400 0.691985 0.431285 0.057 Uiso 1 1 calc R . . . .
C5 C 0.6021(5) 0.8151(4) 0.4501(4) 0.0394(13) Uani 1 1 d D . . . .
H5 H 0.664853 0.854071 0.443007 0.047 Uiso 1 1 calc R . . . .
C6 C 0.5500(6) 0.5537(5) 0.4671(4) 0.0494(11) Uani 1 1 d . . . . .
H6 H 0.621916 0.535305 0.442607 0.059 Uiso 1 1 calc R . . . .
C7 C 0.4607(6) 0.4856(5) 0.4409(4) 0.0494(11) Uani 1 1 d . . . . .
H7 H 0.393340 0.521560 0.425222 0.059 Uiso 1 1 calc R . . . .
C8 C 0.4885(5) 0.4108(3) 0.3750(3) 0.0693(9) Uani 1 1 d . . . . .
C9 C 0.5905(4) 0.3954(4) 0.3399(3) 0.0693(9) Uani 1 1 d G . . . .
H9 H 0.650984 0.433891 0.355259 0.083 Uiso 1 1 calc R . . . .
C10 C 0.6040(4) 0.3237(4) 0.2824(3) 0.0693(9) Uani 1 1 d G . . . .
H10 H 0.673756 0.313147 0.258359 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5156(5) 0.2674(3) 0.2599(3) 0.0693(9) Uani 1 1 d G . . . .
H11 H 0.524797 0.218338 0.220583 0.083 Uiso 1 1 calc R . . . .
C12 C 0.4135(4) 0.2828(4) 0.2950(3) 0.0693(9) Uani 1 1 d G . . . .
H12 H 0.353064 0.244272 0.279707 0.083 Uiso 1 1 calc R . . . .
C13 C 0.4000(4) 0.3545(4) 0.3526(3) 0.0693(9) Uani 1 1 d G . . . .
H13 H 0.330289 0.365015 0.376607 0.083 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 C14 2.050(6) 2_574 ?
Ag1 C15 2.053(6) . ?
Fe1 N2 2.013(5) 5_676 ?
Fe1 N2 2.013(5) . ?
Fe1 N3 2.015(5) . ?
Fe1 N3 2.015(5) 5_676 ?
Fe1 N1 2.075(4) 5_676 ?
Fe1 N1 2.076(4) . ?
N2 C14 1.142(7) . ?
N3 C15 1.141(7) . ?
N1 C1 1.328(7) . ?
N1 C5 1.338(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(9) . ?
C3 C4 1.358(8) . ?
C3 C6 1.524(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(8) . ?
C5 H5 0.9500 . ?
C6 H6 1.0000 . ?
C6 C7 1.513(10) . ?
C6 C7 1.610(9) 5_666 ?
C7 H7 1.0000 . ?
C7 C8 1.544(8) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 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
C14 Ag1 C15 174.8(2) 2_574 . ?
N2 Fe1 N2 180.0 . 5_676 ?
N2 Fe1 N3 92.52(19) . . ?
N2 Fe1 N3 92.52(19) 5_676 5_676 ?
N2 Fe1 N3 87.48(18) 5_676 . ?
N2 Fe1 N3 87.48(18) . 5_676 ?
N2 Fe1 N1 90.48(17) 5_676 5_676 ?
N2 Fe1 N1 89.52(17) 5_676 . ?
N2 Fe1 N1 90.48(17) . . ?
N2 Fe1 N1 89.52(17) . 5_676 ?
N3 Fe1 N3 180.0 5_676 . ?
N3 Fe1 N1 90.90(18) . . ?
N3 Fe1 N1 89.10(17) 5_676 . ?
N3 Fe1 N1 89.10(17) . 5_676 ?
N3 Fe1 N1 90.90(18) 5_676 5_676 ?
N1 Fe1 N1 180.0 5_676 . ?
C14 N2 Fe1 169.8(5) . . ?
C15 N3 Fe1 168.0(5) . . ?
N2 C14 Ag1 172.5(5) . 2_575 ?
N3 C15 Ag1 171.7(5) . . ?
C1 N1 Fe1 121.6(4) . . ?
C1 N1 C5 116.2(5) . . ?
C5 N1 Fe1 121.3(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(6) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C6 124.6(6) . . ?
C4 C3 C2 116.9(6) . . ?
C4 C3 C6 118.2(6) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 124.5(6) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C3 C6 H6 110.9 . . ?
C3 C6 C7 115.5(6) . 5_666 ?
C7 C6 C3 117.6(6) . . ?
C7 C6 H6 110.9 . . ?
C7 C6 H6 110.9 5_666 . ?
C7 C6 C7 89.4(5) . 5_666 ?
C6 C7 C6 90.6(5) . 5_666 ?
C6 C7 H7 110.3 5_666 . ?
C6 C7 H7 110.3 . . ?
C6 C7 C8 118.0(6) . . ?
C8 C7 C6 115.9(5) . 5_666 ?
C8 C7 H7 110.3 . . ?
C9 C8 C7 126.3(4) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C7 113.7(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C2 -165.0(5) . . . . ?
Fe1 N1 C5 C4 165.6(5) . . . . ?
N1 C1 C2 C3 0.6(10) . . . . ?
C1 N1 C5 C4 -3.7(9) . . . . ?
C1 C2 C3 C4 -6.2(9) . . . . ?
C1 C2 C3 C6 167.4(6) . . . . ?
C2 C3 C4 C5 6.8(9) . . . . ?
C2 C3 C6 C7 -68.5(9) . . . 5_666 ?
C2 C3 C6 C7 35.0(9) . . . . ?
C3 C4 C5 N1 -2.0(10) . . . . ?
C3 C6 C7 C6 -118.7(7) . . . 5_666 ?
C3 C6 C7 C8 121.3(7) . . . . ?
C4 C3 C6 C7 105.0(7) . . . 5_666 ?
C4 C3 C6 C7 -151.4(6) . . . . ?
C5 N1 C1 C2 4.3(8) . . . . ?
C6 C3 C4 C5 -167.3(6) . . . . ?
C6 C7 C8 C9 -101.8(6) 5_666 . . . ?
C6 C7 C8 C9 4.1(8) . . . . ?
C6 C7 C8 C13 76.9(6) 5_666 . . . ?
C6 C7 C8 C13 -177.3(5) . . . . ?
C7 C6 C7 C6 0.000(1) 5_666 . . 5_666 ?
C7 C6 C7 C8 -120.1(7) 5_666 . . . ?
C7 C8 C9 C10 178.5(6) . . . . ?
C7 C8 C13 C12 -178.7(5) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C13 C8 C9 C10 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
