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

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

data_60K
_database_code_depnum_ccdc_archive 'CCDC 2218477'
loop_
_audit_author_name
_audit_author_address
A
;Dianlian University of Technology
China
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), 2(C2 O)'
_chemical_formula_sum            'C36 H0.25 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.8993(6)
_cell_length_b                   18.8352(12)
_cell_length_c                   20.4134(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.59
_cell_angle_gamma                90
_cell_volume                     3339.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    60(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0766 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1605
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11537
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      60.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2811
_reflns_number_total             3840
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.148
_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     207
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1122P)²+26.5274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2202
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18-C19
 1.55 with sigma of 0.01
 C19-O1
 1.35 with sigma of 0.01
 C18-O1
 2.45 with sigma of 0.01
 O1-O1_$1
 3 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C13(H13), C9(H9), C4(H4), C6(H6), C10(H10), C3(H3),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.500000 0.000000 0.500000 0.0480(3) Uani 1 2 d S T P . .
Ag1 Ag 1.000000 0.20938(6) 0.750000 0.0883(4) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0516(4) Uani 1 2 d S T P . .
N1 N 0.6025(8) 0.3074(3) 0.5464(3) 0.0576(17) Uani 1 1 d . . . . .
N4 N 0.000000 0.5232(5) 0.750000 0.053(2) Uani 1 2 d S T P . .
N2 N 0.6224(8) 0.1601(4) 0.5030(3) 0.0589(16) Uani 1 1 d . . . . .
N3 N 0.8773(9) 0.2255(4) 0.5921(4) 0.069(2) Uani 1 1 d . . . . .
C2 C 0.5704(9) 0.1043(4) 0.5051(4) 0.0553(18) Uani 1 1 d . . . . .
C8 C 0.3022(9) 0.4164(4) 0.6498(4) 0.0528(17) Uani 1 1 d . . . . .
C5 C 0.4083(9) 0.3797(4) 0.6148(4) 0.0532(17) Uani 1 1 d . . . . .
C11 C 0.1003(10) 0.4861(4) 0.7173(4) 0.0523(17) Uani 1 1 d . . . . .
C12 C 0.2461(11) 0.5158(4) 0.7139(4) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.276152 0.560211 0.734866 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4524(10) 0.3035(4) 0.5258(4) 0.0560(19) Uani 1 1 d . . . . .
H7 H 0.411534 0.275184 0.487590 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3414(10) 0.4820(4) 0.6816(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.437640 0.503069 0.680127 0.071 Uiso 1 1 calc R . . . .
C14 C 0.000000 0.5988(6) 0.750000 0.069(3) Uani 1 2 d S T P . .
C9 C 0.1613(9) 0.3874(4) 0.6530(4) 0.0600(19) Uani 1 1 d . . . . .
H9 H 0.132001 0.342793 0.632562 0.072 Uiso 1 1 calc R . . . .
C4 C 0.5660(10) 0.3843(5) 0.6347(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.611147 0.413051 0.672026 0.076 Uiso 1 1 calc R . . . .
C6 C 0.3513(10) 0.3383(4) 0.5568(4) 0.0559(18) Uani 1 1 d . . . . .
H6 H 0.243564 0.334609 0.539313 0.067 Uiso 1 1 calc R . . . .
C10 C 0.0627(10) 0.4225(4) 0.6855(4) 0.061(2) Uani 1 1 d . . . . .
H10 H -0.034480 0.401782 0.685888 0.073 Uiso 1 1 calc R . . . .
C3 C 0.6583(10) 0.3474(5) 0.6007(5) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.766790 0.350443 0.616295 0.085 Uiso 1 1 calc R . . . .
C1 C 0.9290(14) 0.2145(5) 0.6477(5) 0.080(3) Uani 1 1 d . . . . .
C15 C 0.0036(14) 0.6361(5) 0.8085(5) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.007245 0.611026 0.849137 0.100 Uiso 1 1 calc R . . . .
C16 C 0.0021(19) 0.7082(5) 0.8087(6) 0.114(5) Uani 1 1 d . . . . .
H16 H 0.002518 0.733114 0.849176 0.136 Uiso 1 1 calc R . . . .
C17 C 0.000000 0.7453(10) 0.750000 0.143(10) Uani 1 2 d S T P . .
H17 H 0.000002 0.795761 0.750001 0.172 Uiso 1 2 calc RS T P . .
C19 C 0.901(3) 0.0447(12) 0.5276(14) 0.224(11) Uiso 1 1 d D . . . .
C18 C 0.797(2) -0.0087(9) 0.4835(10) 0.137(6) Uiso 1 1 d D . . . .
O1 O 1.027(3) 0.024(2) 0.5715(8) 0.68(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 C2 2.058(8) 5_656 ?
Ag2 C2 2.058(8) . ?
Ag1 C1 2.047(11) 2_756 ?
Ag1 C1 2.047(11) . ?
Fe1 N1 2.081(6) . ?
Fe1 N1 2.081(6) 7_656 ?
Fe1 N2 2.048(7) 7_656 ?
Fe1 N2 2.048(7) . ?
Fe1 N3 2.026(9) . ?
Fe1 N3 2.026(9) 7_656 ?
N1 C7 1.313(10) . ?
N1 C3 1.343(10) . ?
N4 C11 1.410(9) 2_556 ?
N4 C11 1.410(9) . ?
N4 C14 1.425(15) . ?
N2 C2 1.152(10) . ?
N3 C1 1.147(13) . ?
C8 C5 1.474(11) . ?
C8 C13 1.405(10) . ?
C8 C9 1.382(11) . ?
C5 C4 1.376(12) . ?
C5 C6 1.417(10) . ?
C11 C12 1.430(12) . ?
C11 C10 1.369(11) . ?
C12 C13 1.343(11) . ?
C7 C6 1.372(11) . ?
C14 C15 1.379(10) 2_556 ?
C14 C15 1.379(10) . ?
C9 C10 1.378(11) . ?
C4 C3 1.374(11) . ?
C15 C16 1.357(14) . ?
C16 C17 1.384(13) . ?
C19 C18 1.523(10) . ?
C19 O1 1.333(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag2 C2 180.00(13) 5_656 . ?
C1 Ag1 C1 174.6(6) 2_756 . ?
N1 Fe1 N1 180.0 7_656 . ?
N2 Fe1 N1 89.6(2) . 7_656 ?
N2 Fe1 N1 90.4(2) . . ?
N2 Fe1 N1 89.6(2) 7_656 . ?
N2 Fe1 N1 90.4(2) 7_656 7_656 ?
N2 Fe1 N2 180.0 7_656 . ?
N3 Fe1 N1 88.6(3) . . ?
N3 Fe1 N1 88.6(3) 7_656 7_656 ?
N3 Fe1 N1 91.4(3) . 7_656 ?
N3 Fe1 N1 91.4(3) 7_656 . ?
N3 Fe1 N2 89.2(3) 7_656 7_656 ?
N3 Fe1 N2 90.8(3) 7_656 . ?
N3 Fe1 N2 89.2(3) . . ?
N3 Fe1 N2 90.8(3) . 7_656 ?
N3 Fe1 N3 180.0 7_656 . ?
C7 N1 Fe1 121.7(5) . . ?
C7 N1 C3 117.6(7) . . ?
C3 N1 Fe1 120.7(6) . . ?
C11 N4 C11 120.6(9) 2_556 . ?
C11 N4 C14 119.7(4) . . ?
C11 N4 C14 119.7(4) 2_556 . ?
C2 N2 Fe1 170.0(7) . . ?
C1 N3 Fe1 169.3(8) . . ?
N2 C2 Ag2 171.4(6) . . ?
C13 C8 C5 121.0(7) . . ?
C9 C8 C5 121.5(7) . . ?
C9 C8 C13 117.5(7) . . ?
C4 C5 C8 123.2(7) . . ?
C4 C5 C6 115.9(7) . . ?
C6 C5 C8 120.9(7) . . ?
N4 C11 C12 120.2(7) . . ?
C10 C11 N4 122.9(7) . . ?
C10 C11 C12 116.8(7) . . ?
C13 C12 C11 121.0(7) . . ?
N1 C7 C6 123.4(7) . . ?
C12 C13 C8 121.6(8) . . ?
C15 C14 N4 120.6(6) . . ?
C15 C14 N4 120.6(6) 2_556 . ?
C15 C14 C15 118.7(12) 2_556 . ?
C10 C9 C8 120.9(7) . . ?
C3 C4 C5 120.2(7) . . ?
C7 C6 C5 119.8(8) . . ?
C11 C10 C9 122.1(8) . . ?
N1 C3 C4 123.1(8) . . ?
N3 C1 Ag1 170.3(10) . . ?
C16 C15 C14 120.9(9) . . ?
C15 C16 C17 120.1(11) . . ?
C16 C17 C16 119.3(15) . 2_556 ?
O1 C19 C18 121.4(13) . . ?

_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_270K
_database_code_depnum_ccdc_archive 'CCDC 2218479'
loop_
_audit_author_name
_audit_author_address
A
;Dianlian University of Technology
China
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), 2(C2 O)'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.9674(11)
_cell_length_b                   19.1331(19)
_cell_length_c                   20.710(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.50
_cell_angle_gamma                90
_cell_volume                     3469.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0383 after correction. The Ratio of minimum to maximum transmission is 0.8734. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11436
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.476
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2351
_reflns_number_total             3515
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.051
_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)+(0.0833P)²+12.5098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C18-C19
 1.55 with sigma of 0.01
 C19-O1
 1.35 with sigma of 0.01
 C18-O1
 2.45 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C4(H4), C13(H13), C6(H6), C12(H12), C10(H10), C3(H3),
 C15(H15), C17(H17), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.000000 0.500000 0.500000 0.0756(3) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.21221(6) 0.250000 0.1277(5) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.250000 0.500000 0.0610(4) Uani 1 2 d S T P . .
N1 N 0.4048(7) 0.3089(3) 0.4514(3) 0.0698(15) Uani 1 1 d . . . . .
N3 N 0.1165(7) 0.3431(3) 0.5038(3) 0.0736(16) Uani 1 1 d . . . . .
N4 N 1.000000 0.5232(4) 0.250000 0.077(2) Uani 1 2 d S T P . .
N2 N 0.1142(8) 0.2255(3) 0.4051(3) 0.0830(18) Uani 1 1 d . . . . .
C1 C 0.0710(9) 0.3980(3) 0.5055(3) 0.0705(18) Uani 1 1 d . . . . .
C5 C 0.5978(9) 0.3804(3) 0.3836(3) 0.0710(19) Uani 1 1 d . . . . .
C8 C 0.7014(8) 0.4169(3) 0.3486(3) 0.0699(18) Uani 1 1 d . . . . .
C11 C 0.9006(9) 0.4876(3) 0.2829(3) 0.0702(18) Uani 1 1 d . . . . .
C7 C 0.5518(11) 0.3057(4) 0.4706(4) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.591916 0.278901 0.507796 0.097 Uiso 1 1 calc R . . . .
C9 C 0.6622(10) 0.4800(4) 0.3175(4) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.567338 0.499426 0.317930 0.102 Uiso 1 1 calc R . . . .
C14 C 1.000000 0.5962(6) 0.250000 0.095(4) Uani 1 2 d S T P . .
C4 C 0.4408(9) 0.3842(4) 0.3635(4) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.397069 0.410781 0.326625 0.106 Uiso 1 1 calc R . . . .
C13 C 0.8427(9) 0.3901(4) 0.3454(4) 0.082(2) Uani 1 1 d . . . . .
H13 H 0.871643 0.347124 0.365209 0.099 Uiso 1 1 calc R . . . .
C6 C 0.6536(9) 0.3394(4) 0.4395(4) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.758246 0.334783 0.455624 0.097 Uiso 1 1 calc R . . . .
C12 C 0.9415(9) 0.4239(4) 0.3144(4) 0.080(2) Uani 1 1 d . . . . .
H12 H 1.036461 0.404419 0.314262 0.095 Uiso 1 1 calc R . . . .
C10 C 0.7600(10) 0.5153(4) 0.2855(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.730585 0.558154 0.265507 0.104 Uiso 1 1 calc R . . . .
C2 C 0.0678(13) 0.2168(4) 0.3497(4) 0.105(3) Uani 1 1 d . . . . .
C3 C 0.3487(10) 0.3488(4) 0.3977(4) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.243331 0.352470 0.383219 0.118 Uiso 1 1 calc R . . . .
C15 C 1.0077(14) 0.6330(5) 0.3074(5) 0.127(4) Uani 1 1 d . . . . .
H15 H 1.014500 0.609339 0.347125 0.152 Uiso 1 1 calc R . . . .
C17 C 1.000000 0.7412(9) 0.250000 0.218(13) Uani 1 2 d S T P . .
H17 H 1.000002 0.789822 0.249999 0.261 Uiso 1 2 calc RS T P . .
C16 C 1.005(2) 0.7049(6) 0.3064(7) 0.210(9) Uani 1 1 d . . . . .
H16 H 1.007433 0.729083 0.345504 0.252 Uiso 1 1 calc R . . . .
C19 C 0.306(3) 0.519(3) 0.448(2) 0.67(5) Uiso 1 1 d D . . . .
O1 O 0.391(4) 0.557(2) 0.4145(15) 0.56(2) Uiso 1 1 d D . . . .
C18 C 0.397(3) 0.4821(13) 0.5111(12) 0.263(11) Uiso 1 1 d 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 C1 2.048(6) . ?
Ag1 C1 2.048(6) 5_566 ?
Ag2 C2 2.025(9) . ?
Ag2 C2 2.025(9) 2 ?
Fe1 N1 2.195(5) . ?
Fe1 N1 2.195(5) 7_556 ?
Fe1 N3 2.156(5) 7_556 ?
Fe1 N3 2.156(5) . ?
Fe1 N2 2.128(7) 7_556 ?
Fe1 N2 2.128(7) . ?
N1 C7 1.293(9) . ?
N1 C3 1.353(9) . ?
N3 C1 1.131(7) . ?
N4 C11 1.410(8) . ?
N4 C11 1.410(8) 2_755 ?
N4 C14 1.395(13) . ?
N2 C2 1.144(10) . ?
C5 C8 1.472(9) . ?
C5 C4 1.381(10) . ?
C5 C6 1.398(9) . ?
C8 C9 1.378(9) . ?
C8 C13 1.382(10) . ?
C11 C12 1.392(9) . ?
C11 C10 1.380(11) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(10) . ?
C14 C15 1.371(10) 2_755 ?
C14 C15 1.370(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(10) . ?
C13 H13 0.9300 . ?
C13 C12 1.366(10) . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.375(14) . ?
C17 H17 0.9300 . ?
C17 C16 1.351(15) . ?
C17 C16 1.351(15) 2_755 ?
C16 H16 0.9300 . ?
C19 O1 1.351(10) . ?
C19 C18 1.554(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 180.0 . 5_566 ?
C2 Ag2 C2 175.1(5) . 2 ?
N1 Fe1 N1 180.0 7_556 . ?
N3 Fe1 N1 90.2(2) . . ?
N3 Fe1 N1 89.8(2) 7_556 . ?
N3 Fe1 N1 89.8(2) . 7_556 ?
N3 Fe1 N1 90.2(2) 7_556 7_556 ?
N3 Fe1 N3 180.0 . 7_556 ?
N2 Fe1 N1 91.1(2) 7_556 . ?
N2 Fe1 N1 88.9(2) . . ?
N2 Fe1 N1 91.1(2) . 7_556 ?
N2 Fe1 N1 88.9(2) 7_556 7_556 ?
N2 Fe1 N3 89.7(2) . 7_556 ?
N2 Fe1 N3 89.7(2) 7_556 . ?
N2 Fe1 N3 90.3(2) . . ?
N2 Fe1 N3 90.3(2) 7_556 7_556 ?
N2 Fe1 N2 180.0 7_556 . ?
C7 N1 Fe1 122.6(4) . . ?
C7 N1 C3 116.9(6) . . ?
C3 N1 Fe1 120.5(5) . . ?
C1 N3 Fe1 167.3(6) . . ?
C11 N4 C11 122.1(8) 2_755 . ?
C14 N4 C11 119.0(4) . 2_755 ?
C14 N4 C11 119.0(4) . . ?
C2 N2 Fe1 165.7(8) . . ?
N3 C1 Ag1 173.6(6) . . ?
C4 C5 C8 122.5(6) . . ?
C4 C5 C6 116.0(6) . . ?
C6 C5 C8 121.5(7) . . ?
C9 C8 C5 121.5(6) . . ?
C9 C8 C13 116.5(6) . . ?
C13 C8 C5 122.0(6) . . ?
C12 C11 N4 121.3(7) . . ?
C10 C11 N4 120.7(6) . . ?
C10 C11 C12 117.9(7) . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C6 124.4(7) . . ?
C6 C7 H7 117.8 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(7) . . ?
C10 C9 H9 119.1 . . ?
C15 C14 N4 121.0(6) . . ?
C15 C14 N4 121.0(6) 2_755 . ?
C15 C14 C15 118.1(12) . 2_755 ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.8 . . ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.8(7) . . ?
C12 C13 H13 118.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N2 C2 Ag2 172.8(8) . . ?
N1 C3 C4 122.9(8) . . ?
N1 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C16 C17 H17 121.0 2_755 . ?
C16 C17 H17 121.0 . . ?
C16 C17 C16 118.0(16) 2_755 . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(12) . . ?
C17 C16 H16 119.2 . . ?
O1 C19 C18 115.4(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
####################################################################### 
# 
# 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 2218478'
loop_
_audit_author_name
_audit_author_address
A
;Dianlian University of Technology
China
;
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), C4 O2'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.9631(4)
_cell_length_b                   18.8914(10)
_cell_length_c                   20.4693(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.65
_cell_angle_gamma                90
_cell_volume                     3381.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7433
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0793 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.8393. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22027
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2737
_reflns_number_total             3449
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.129
_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     207
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.078
_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)+(0.0978P)²+22.5195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-O1
 1.5 with sigma of 0.01
 C3-C4
 1.4 with sigma of 0.01
 C4-O1
 2.65 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim O1 \\sim C4: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C12(H12), C11(H11), C15(H15), C8(H8), C5(H5), C14(H14),
 C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 1.000000 0.500000 0.500000 0.0521(3) Uani 1 2 d S T P . .
Ag1 Ag 0.500000 0.29204(5) 0.250000 0.0880(4) Uani 1 2 d S T P . .
Fe1 Fe 0.750000 0.250000 0.500000 0.0473(4) Uani 1 2 d S T P . .
N1 N 0.6021(7) 0.3067(3) 0.5468(3) 0.0533(14) Uani 1 1 d . . . . .
N2 N 0.8784(7) 0.3403(3) 0.4977(3) 0.0533(13) Uani 1 1 d . . . . .
N3 N 0.6233(8) 0.2756(3) 0.4079(3) 0.0624(16) Uani 1 1 d . . . . .
N4 N 0.000000 0.5205(4) 0.750000 0.060(2) Uani 1 2 d S T P . .
C7 C 0.4084(8) 0.3782(3) 0.6156(3) 0.0513(15) Uani 1 1 d . . . . .
C2 C 0.9308(8) 0.3952(4) 0.4957(3) 0.0513(15) Uani 1 1 d . . . . .
C9 C 0.4525(9) 0.3034(3) 0.5258(3) 0.0552(17) Uani 1 1 d . . . . .
H9 H 0.412116 0.276256 0.486927 0.066 Uiso 1 1 calc R . . . .
C10 C 0.3018(8) 0.4146(3) 0.6502(3) 0.0521(15) Uani 1 1 d . . . . .
C13 C 0.1014(9) 0.4845(3) 0.7176(3) 0.0540(16) Uani 1 1 d . . . . .
C6 C 0.5648(8) 0.3822(4) 0.6361(3) 0.0580(17) Uani 1 1 d . . . . .
H6 H 0.609573 0.409518 0.674316 0.070 Uiso 1 1 calc R . . . .
C16 C 0.000000 0.5966(5) 0.750000 0.071(3) Uani 1 2 d S T P . .
C12 C 0.2437(10) 0.5137(4) 0.7153(4) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.273294 0.557549 0.736998 0.075 Uiso 1 1 calc R . . . .
C11 C 0.3422(10) 0.4797(4) 0.6819(4) 0.0612(19) Uani 1 1 d . . . . .
H11 H 0.437776 0.500656 0.680613 0.073 Uiso 1 1 calc R . . . .
C1 C 0.5717(11) 0.2869(4) 0.3519(4) 0.074(2) Uani 1 1 d . . . . .
C15 C 0.1620(9) 0.3858(4) 0.6536(4) 0.0612(18) Uani 1 1 d . . . . .
H15 H 0.133587 0.341404 0.632819 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3509(9) 0.3374(3) 0.5572(3) 0.0575(17) Uani 1 1 d . . . . .
H8 H 0.243837 0.333400 0.539965 0.069 Uiso 1 1 calc R . . . .
C5 C 0.6562(9) 0.3466(4) 0.6012(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.763936 0.350418 0.616470 0.080 Uiso 1 1 calc R . . . .
C14 C 0.0623(9) 0.4192(4) 0.6859(4) 0.0610(18) Uani 1 1 d . . . . .
H14 H -0.033300 0.397925 0.686819 0.073 Uiso 1 1 calc R . . . .
C17 C 0.0042(14) 0.6337(4) 0.8076(4) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.008059 0.608722 0.848209 0.113 Uiso 1 1 calc R . . . .
C18 C 0.0029(19) 0.7060(5) 0.8080(5) 0.130(6) Uani 1 1 d . . . . .
H18 H 0.004115 0.730807 0.848471 0.156 Uiso 1 1 calc R . . . .
C19 C 0.000000 0.7427(7) 0.750000 0.179(13) Uani 1 2 d S T P . .
H19 H -0.000002 0.792964 0.750001 0.215 Uiso 1 2 calc RS T P . .
C3 C 0.606(2) 0.4698(9) 0.4790(9) 0.152(5) Uiso 1 1 d D U . . .
C4 C 0.7085(19) 0.5097(11) 0.5249(10) 0.176(7) Uiso 1 1 d D U . . .
O1 O 0.438(2) 0.4695(13) 0.4504(12) 0.319(9) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag2 C2 2.071(7) 5_766 ?
Ag2 C2 2.071(7) . ?
Ag1 C1 2.045(9) . ?
Ag1 C1 2.045(9) 2_655 ?
Fe1 N1 2.092(6) 7_656 ?
Fe1 N1 2.092(6) . ?
Fe1 N2 2.064(5) . ?
Fe1 N2 2.064(5) 7_656 ?
Fe1 N3 2.035(7) 7_656 ?
Fe1 N3 2.034(7) . ?
N1 C9 1.317(9) . ?
N1 C5 1.345(8) . ?
N2 C2 1.144(8) . ?
N3 C1 1.159(10) . ?
N4 C13 1.412(8) 2_556 ?
N4 C13 1.412(8) . ?
N4 C16 1.437(12) . ?
C7 C10 1.477(10) . ?
C7 C6 1.374(10) . ?
C7 C8 1.421(9) . ?
C9 C8 1.381(10) . ?
C10 C11 1.401(9) . ?
C10 C15 1.381(10) . ?
C13 C12 1.399(11) . ?
C13 C14 1.402(9) . ?
C6 C5 1.375(10) . ?
C16 C17 1.365(9) . ?
C16 C17 1.365(9) 2_556 ?
C12 C11 1.387(11) . ?
C15 C14 1.376(10) . ?
C17 C18 1.366(12) . ?
C18 C19 1.370(11) . ?
C3 C4 1.383(9) . ?
C3 O1 1.498(9) . ?
C4 O1 1.55(3) 5_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ag2 C2 180.0(4) 5_766 . ?
C1 Ag1 C1 174.6(4) 2_655 . ?
N1 Fe1 N1 180.0 . 7_656 ?
N2 Fe1 N1 90.0(2) 7_656 . ?
N2 Fe1 N1 90.0(2) 7_656 7_656 ?
N2 Fe1 N1 90.0(2) . 7_656 ?
N2 Fe1 N1 90.0(2) . . ?
N2 Fe1 N2 180.0 . 7_656 ?
N3 Fe1 N1 91.2(2) 7_656 7_656 ?
N3 Fe1 N1 91.2(2) . . ?
N3 Fe1 N1 88.8(2) 7_656 . ?
N3 Fe1 N1 88.8(2) . 7_656 ?
N3 Fe1 N2 89.0(2) . . ?
N3 Fe1 N2 91.0(2) . 7_656 ?
N3 Fe1 N2 89.0(2) 7_656 7_656 ?
N3 Fe1 N2 91.0(2) 7_656 . ?
N3 Fe1 N3 180.0 . 7_656 ?
C9 N1 Fe1 122.0(4) . . ?
C9 N1 C5 116.9(6) . . ?
C5 N1 Fe1 121.1(5) . . ?
C2 N2 Fe1 170.5(6) . . ?
C1 N3 Fe1 169.0(7) . . ?
C13 N4 C13 122.4(8) . 2_556 ?
C13 N4 C16 118.8(4) 2_556 . ?
C13 N4 C16 118.8(4) . . ?
C6 C7 C10 123.5(6) . . ?
C6 C7 C8 116.4(6) . . ?
C8 C7 C10 120.1(7) . . ?
N2 C2 Ag2 171.0(6) . . ?
N1 C9 C8 123.7(6) . . ?
C11 C10 C7 120.1(6) . . ?
C15 C10 C7 122.1(6) . . ?
C15 C10 C11 117.8(7) . . ?
C12 C13 N4 120.8(6) . . ?
C12 C13 C14 117.9(7) . . ?
C14 C13 N4 121.3(7) . . ?
C7 C6 C5 119.9(6) . . ?
C17 C16 N4 120.9(5) 2_556 . ?
C17 C16 N4 120.9(5) . . ?
C17 C16 C17 118.2(10) 2_556 . ?
C11 C12 C13 121.1(6) . . ?
C12 C11 C10 120.5(7) . . ?
N3 C1 Ag1 170.5(8) . . ?
C14 C15 C10 122.4(6) . . ?
C9 C8 C7 119.2(7) . . ?
N1 C5 C6 123.8(7) . . ?
C15 C14 C13 120.2(7) . . ?
C16 C17 C18 121.3(8) . . ?
C17 C18 C19 119.9(9) . . ?
C18 C19 C18 119.2(12) 2_556 . ?
C4 C3 O1 136.8(14) . . ?
C3 C4 O1 83.0(15) . 5_666 ?
C3 O1 C4 136.4(18) . 5_666 ?

_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_30K-532nm
_database_code_depnum_ccdc_archive 'CCDC 2218495'
loop_
_audit_author_name
_audit_author_address
B 'Dianlian University of Technology'
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), C4 O2'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.8187(5)
_cell_length_b                   19.2165(11)
_cell_length_c                   20.7495(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.652(2)
_cell_angle_gamma                90
_cell_volume                     3443.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1153 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.8644. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27235
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      30.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3696
_reflns_number_total             3923
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.832
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+34.1334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-O1
 2.68 with sigma of 0.01
 C3-O1
 1.5 with sigma of 0.01
 C3-C4
 1.4 with sigma of 0.01
 C2-Ag2 = C2-Ag2A
 2.047 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C3 \\sim O1 \\sim C4: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ag2) \\sim Ueq, Uanis(Ag2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Ag2) = Uanis(Ag2A)
4. Others
 Sof(Ag2A)=0.5*(1-FVAR(2))
 Sof(Ag2)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C11(H11), C6(H6), C12(H12), C8(H8), C9(H9),
 C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.250000 -0.250000 0.500000 0.03840(17) Uani 1 2 d S T P . .
Ag2 Ag -0.114(5) -0.014(2) 0.7364(12) 0.0361(3) Uani 0.0103(12) 1 d D U . A 1
Fe1 Fe 0.000000 0.000000 0.500000 0.0354(3) Uani 1 2 d S T P . .
N1 N -0.2013(5) -0.0598(2) 0.45017(18) 0.0397(10) Uani 1 1 d . . . . .
N2 N 0.1432(5) -0.0916(2) 0.50602(19) 0.0420(10) Uani 1 1 d . . . . .
N3 N -0.0514(6) -0.0253(2) 0.5941(2) 0.0485(12) Uani 1 1 d . . . . .
N4 N -1.000000 -0.2783(3) 0.250000 0.0436(15) Uani 1 2 d S T P . .
C1 C 0.1902(6) -0.1468(2) 0.5070(2) 0.0379(10) Uani 1 1 d . . . . .
C10 C -0.6018(7) -0.1705(2) 0.3489(2) 0.0385(11) Uani 1 1 d . . . . .
C7 C -0.4615(7) -0.1330(2) 0.3834(2) 0.0381(11) Uani 1 1 d . . . . .
C13 C -0.8668(7) -0.2424(2) 0.2826(2) 0.0411(12) Uani 1 1 d . . . . .
C15 C -0.5902(8) -0.2344(3) 0.3180(3) 0.0523(15) Uani 1 1 d . . . . .
H15 H -0.490655 -0.253985 0.319235 0.063 Uiso 1 1 calc R . . . .
C14 C -0.7191(8) -0.2697(3) 0.2859(3) 0.0530(16) Uani 1 1 d . . . . .
H14 H -0.707395 -0.313172 0.265671 0.064 Uiso 1 1 calc R . . . .
C5 C -0.3349(8) -0.0577(2) 0.4701(2) 0.0460(13) Uani 1 1 d . . . . .
H5 H -0.340501 -0.030641 0.507880 0.055 Uiso 1 1 calc R . . . .
C11 C -0.7490(7) -0.1440(3) 0.3458(3) 0.0496(14) Uani 1 1 d . . . . .
H11 H -0.760538 -0.100670 0.366280 0.059 Uiso 1 1 calc R . . . .
C16 C -1.000000 -0.3525(4) 0.250000 0.060(3) Uani 1 2 d S T P . .
C6 C -0.4663(8) -0.0925(2) 0.4391(2) 0.0484(13) Uani 1 1 d . . . . .
H6 H -0.559296 -0.089082 0.455375 0.058 Uiso 1 1 calc R . . . .
C2 C -0.0400(9) -0.0338(3) 0.65071(13) 0.0631(19) Uani 1 1 d D . . . .
C12 C -0.8797(7) -0.1787(3) 0.3138(3) 0.0490(13) Uani 1 1 d . . . . .
H12 H -0.979061 -0.159269 0.312992 0.059 Uiso 1 1 calc R . . . .
C8 C -0.3229(7) -0.1356(3) 0.3629(3) 0.0544(15) Uani 1 1 d . . . . .
H8 H -0.313373 -0.162408 0.325437 0.065 Uiso 1 1 calc R . . . .
C9 C -0.1980(7) -0.0991(4) 0.3971(3) 0.0598(18) Uani 1 1 d . . . . .
H9 H -0.103195 -0.102012 0.382110 0.072 Uiso 1 1 calc R . . . .
C17 C -1.0541(11) -0.3888(3) 0.1920(3) 0.079(3) Uani 1 1 d . . . . .
H17 H -1.089326 -0.364326 0.152030 0.094 Uiso 1 1 calc R . . . .
C18 C -1.0565(15) -0.4609(3) 0.1928(4) 0.123(5) Uani 1 1 d . . . . .
H18 H -1.097401 -0.485616 0.153433 0.148 Uiso 1 1 calc R . . . .
C19 C -1.000000 -0.4972(5) 0.250000 0.095(4) Uani 1 2 d S TU P . .
H19 H -1.000000 -0.546668 0.250000 0.114 Uiso 1 2 calc RS T P . .
C3 C -0.5839(14) 0.2521(8) 0.4869(9) 0.192(10) Uani 1 1 d D U . . .
O1 O -0.674(3) 0.2078(11) 0.4275(9) 0.345(10) Uani 1 1 d D U . . .
C4 C -0.655(3) 0.2851(11) 0.5343(9) 0.299(14) Uani 1 1 d D U . . .
Ag2A Ag -0.03620(9) -0.03782(4) 0.74975(7) 0.0361(3) Uani 0.4897(12) 1 d D U .
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 C1 2.065(4) . ?
Ag1 C1 2.065(4) 7_546 ?
Ag2 Ag2 1.97(8) 2_556 ?
Ag2 C2 2.047(2) . ?
Ag2 C2 2.49(4) 2_556 ?
Fe1 N1 2.191(4) 5_556 ?
Fe1 N1 2.191(4) . ?
Fe1 N2 2.155(4) . ?
Fe1 N2 2.155(4) 5_556 ?
Fe1 N3 2.149(5) . ?
Fe1 N3 2.149(5) 5_556 ?
N1 C5 1.326(8) . ?
N1 C9 1.342(6) . ?
N2 C1 1.138(6) . ?
N3 C2 1.169(5) . ?
N4 C13 1.411(6) . ?
N4 C13 1.411(6) 2_355 ?
N4 C16 1.426(9) . ?
C10 C7 1.485(7) . ?
C10 C15 1.400(6) . ?
C10 C11 1.383(8) . ?
C7 C6 1.401(6) . ?
C7 C8 1.374(8) . ?
C13 C14 1.393(9) . ?
C13 C12 1.400(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(9) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(8) . ?
C16 C17 1.389(6) . ?
C16 C17 1.390(6) 2_355 ?
C6 H6 0.9500 . ?
C2 Ag2A 2.040(4) 2_556 ?
C2 Ag2A 2.0500(19) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.375(8) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C3 O1 1.574(9) . ?
C3 C4 1.420(10) . ?
Ag2A Ag2A 0.6364(16) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 180.0 . 7_546 ?
Ag2 Ag2 C2 76.5(7) 2_556 . ?
Ag2 Ag2 C2 53.2(13) 2_556 2_556 ?
C2 Ag2 C2 125.6(19) . 2_556 ?
N1 Fe1 N1 180.0 5_556 . ?
N2 Fe1 N1 90.50(15) 5_556 5_556 ?
N2 Fe1 N1 90.50(15) . . ?
N2 Fe1 N1 89.50(15) . 5_556 ?
N2 Fe1 N1 89.50(15) 5_556 . ?
N2 Fe1 N2 180.0 5_556 . ?
N3 Fe1 N1 90.60(18) 5_556 5_556 ?
N3 Fe1 N1 89.40(18) . 5_556 ?
N3 Fe1 N1 90.61(18) . . ?
N3 Fe1 N1 89.40(18) 5_556 . ?
N3 Fe1 N2 89.49(16) . . ?
N3 Fe1 N2 90.51(16) 5_556 . ?
N3 Fe1 N2 90.51(16) . 5_556 ?
N3 Fe1 N2 89.49(16) 5_556 5_556 ?
N3 Fe1 N3 180.0 5_556 . ?
C5 N1 Fe1 121.6(3) . . ?
C5 N1 C9 116.2(5) . . ?
C9 N1 Fe1 122.2(4) . . ?
C1 N2 Fe1 165.9(5) . . ?
C2 N3 Fe1 162.4(6) . . ?
C13 N4 C13 121.6(6) . 2_355 ?
C13 N4 C16 119.2(3) 2_355 . ?
C13 N4 C16 119.2(3) . . ?
N2 C1 Ag1 172.6(5) . . ?
C15 C10 C7 121.0(5) . . ?
C11 C10 C7 121.9(4) . . ?
C11 C10 C15 117.1(5) . . ?
C6 C7 C10 120.3(5) . . ?
C8 C7 C10 122.7(4) . . ?
C8 C7 C6 117.0(5) . . ?
C14 C13 N4 121.3(4) . . ?
C14 C13 C12 118.0(5) . . ?
C12 C13 N4 120.8(5) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.6(6) . . ?
C14 C15 H15 119.2 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C6 123.7(4) . . ?
C6 C5 H5 118.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C17 C16 N4 120.2(3) . . ?
C17 C16 N4 120.2(3) 2_355 . ?
C17 C16 C17 119.7(7) . 2_355 ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 H6 120.3 . . ?
Ag2 C2 Ag2 50.3(17) . 2_556 ?
N3 C2 Ag2 147.6(10) . 2_556 ?
N3 C2 Ag2 150.2(14) . . ?
N3 C2 Ag2A 172.9(5) . . ?
N3 C2 Ag2A 164.9(7) . 2_556 ?
Ag2A C2 Ag2A 17.90(5) 2_556 . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 124.2(6) . . ?
N1 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C18 119.3(9) 2_355 . ?
C18 C19 H19 120.4 2_355 . ?
C18 C19 H19 120.4 . . ?
C4 C3 O1 124.0(11) . . ?
C2 Ag2A C2 161.58(9) 2_556 . ?
Ag2A Ag2A C2 80.2(3) 2_556 . ?

_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_30K
_database_code_depnum_ccdc_archive 'CCDC 2218494'
loop_
_audit_author_name
_audit_author_address
B 'Dianlian University of Technology'
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), C4 O2'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.929(2)
_cell_length_b                   18.861(4)
_cell_length_c                   20.414(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.505(7)
_cell_angle_gamma                90
_cell_volume                     3356.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9573
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.7419
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.1097 after correction. The Ratio of minimum to maximum transmission is 0.7732. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BOLOCK
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23662
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_temperature      30.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2762
_reflns_number_total             2971
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.038
_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)+(0.0916P)²+43.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-C3
 1.45 with sigma of 0.01
 O1-C3
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C8(H8), C12(H12), C14(H14), C15(H15), C5(H5), C6(H6),
 C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.750000 0.250000 0.500000 0.0438(3) Uani 1 2 d S T P . .
Ag2 Ag 0.500000 0.45758(5) 0.750000 0.0784(4) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0427(4) Uani 1 2 d S T P . .
N1 N 0.3049(7) 0.4432(3) 0.4526(3) 0.0481(14) Uani 1 1 d . . . . .
N3 N 0.4643(8) 0.4739(3) 0.5920(3) 0.0554(16) Uani 1 1 d . . . . .
N2 N 0.6313(7) 0.4101(3) 0.5027(3) 0.0507(15) Uani 1 1 d . . . . .
N4 N -0.500000 0.2292(4) 0.250000 0.051(2) Uani 1 2 d S T P . .
C10 C -0.0978(9) 0.3351(3) 0.3497(4) 0.0473(16) Uani 1 1 d . . . . .
C9 C 0.1762(10) 0.4464(4) 0.4740(4) 0.0506(18) Uani 1 1 d . . . . .
H9 H 0.174435 0.473555 0.513032 0.061 Uiso 1 1 calc R . . . .
C13 C -0.3658(10) 0.2652(4) 0.2825(4) 0.0501(18) Uani 1 1 d . . . . .
C11 C -0.2414(9) 0.3644(4) 0.3459(4) 0.0549(19) Uani 1 1 d . . . . .
H11 H -0.249321 0.409031 0.366428 0.066 Uiso 1 1 calc R . . . .
C2 C 0.4693(11) 0.4630(4) 0.6481(4) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.0417(9) 0.3713(3) 0.3845(3) 0.0482(17) Uani 1 1 d . . . . .
C8 C 0.0445(10) 0.4122(4) 0.4427(4) 0.0532(18) Uani 1 1 d . . . . .
H8 H -0.045403 0.416100 0.460262 0.064 Uiso 1 1 calc R . . . .
C12 C -0.3736(10) 0.3305(4) 0.3131(4) 0.0572(19) Uani 1 1 d . . . . .
H12 H -0.470581 0.352012 0.311488 0.069 Uiso 1 1 calc R . . . .
C14 C -0.2220(10) 0.2355(4) 0.2852(4) 0.055(2) Uani 1 1 d . . . . .
H14 H -0.214021 0.191175 0.264115 0.066 Uiso 1 1 calc R . . . .
C1 C 0.6846(8) 0.3549(4) 0.5043(3) 0.0477(16) Uani 1 1 d . . . . .
C15 C -0.0915(10) 0.2698(4) 0.3180(4) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.005553 0.248555 0.319182 0.068 Uiso 1 1 calc R . . . .
C5 C 0.3060(9) 0.4034(5) 0.3982(4) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.398575 0.399735 0.382721 0.073 Uiso 1 1 calc R . . . .
C16 C -0.500000 0.1531(6) 0.250000 0.069(4) Uani 1 2 d S T P . .
C6 C 0.1783(9) 0.3678(4) 0.3640(4) 0.0555(19) Uani 1 1 d . . . . .
H6 H 0.184748 0.340373 0.325702 0.067 Uiso 1 1 calc R . . . .
C17 C -0.5532(14) 0.1158(5) 0.1914(4) 0.085(3) Uani 1 1 d . . . . .
H17 H -0.586709 0.140497 0.150285 0.102 Uiso 1 1 calc R . . . .
C18 C -0.5577(19) 0.0434(5) 0.1923(5) 0.133(7) Uani 1 1 d . . . . .
H18 H -0.601518 0.018356 0.152413 0.159 Uiso 1 1 calc R . . . .
C19 C -0.500000 0.0066(9) 0.250000 0.107(5) Uani 1 2 d S TU P . .
H19 H -0.500000 -0.043806 0.249999 0.128 Uiso 1 2 calc RS T P . .
C3 C 0.3752(18) 0.2751(9) 0.5175(8) 0.114(4) Uiso 1 1 d D . . . .
O1 O 0.394(6) 0.230(2) 0.4587(17) 0.49(3) Uiso 1 1 d D . . . .
C4 C 0.280(8) 0.297(4) 0.564(3) 0.53(4) Uiso 1 1 d 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 C1 2.070(7) 7_656 ?
Ag1 C1 2.070(7) . ?
Ag2 C2 2.042(9) 2_656 ?
Ag2 C2 2.042(9) . ?
Fe1 N1 2.094(6) . ?
Fe1 N1 2.094(6) 5_666 ?
Fe1 N3 2.033(7) 5_666 ?
Fe1 N3 2.033(7) . ?
Fe1 N2 2.056(6) . ?
Fe1 N2 2.056(6) 5_666 ?
N1 C9 1.317(10) . ?
N1 C5 1.341(9) . ?
N3 C2 1.154(11) . ?
N2 C1 1.142(9) . ?
N4 C13 1.412(9) . ?
N4 C13 1.412(9) 2_455 ?
N4 C16 1.435(13) . ?
C10 C11 1.384(11) . ?
C10 C7 1.464(11) . ?
C10 C15 1.398(10) . ?
C9 C8 1.371(11) . ?
C13 C12 1.390(10) . ?
C13 C14 1.391(12) . ?
C11 C12 1.381(12) . ?
C7 C8 1.411(10) . ?
C7 C6 1.374(11) . ?
C14 C15 1.374(12) . ?
C5 C6 1.376(11) . ?
C16 C17 1.381(10) . ?
C16 C17 1.381(10) 2_455 ?
C17 C18 1.365(13) . ?
C18 C19 1.368(13) . ?
C3 O1 1.512(10) . ?
C3 C4 1.466(10) . ?
O1 C4 1.60(8) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 180.0(4) 7_656 . ?
C2 Ag2 C2 174.3(5) . 2_656 ?
N1 Fe1 N1 180.0 5_666 . ?
N3 Fe1 N1 91.2(3) 5_666 5_666 ?
N3 Fe1 N1 88.8(3) 5_666 . ?
N3 Fe1 N1 88.8(3) . 5_666 ?
N3 Fe1 N1 91.2(3) . . ?
N3 Fe1 N3 180.0 . 5_666 ?
N3 Fe1 N2 88.7(2) 5_666 5_666 ?
N3 Fe1 N2 91.3(2) 5_666 . ?
N3 Fe1 N2 88.7(2) . . ?
N3 Fe1 N2 91.3(2) . 5_666 ?
N2 Fe1 N1 90.2(2) . . ?
N2 Fe1 N1 89.8(2) . 5_666 ?
N2 Fe1 N1 90.2(2) 5_666 5_666 ?
N2 Fe1 N1 89.8(2) 5_666 . ?
N2 Fe1 N2 180.0 . 5_666 ?
C9 N1 Fe1 121.5(5) . . ?
C9 N1 C5 117.6(7) . . ?
C5 N1 Fe1 120.9(6) . . ?
C2 N3 Fe1 168.3(8) . . ?
C1 N2 Fe1 169.8(7) . . ?
C13 N4 C13 122.5(8) 2_455 . ?
C13 N4 C16 118.8(4) 2_455 . ?
C13 N4 C16 118.8(4) . . ?
C11 C10 C7 121.4(6) . . ?
C11 C10 C15 117.1(7) . . ?
C15 C10 C7 121.5(7) . . ?
N1 C9 C8 123.1(6) . . ?
C12 C13 N4 121.2(8) . . ?
C12 C13 C14 118.4(8) . . ?
C14 C13 N4 120.5(6) . . ?
C12 C11 C10 121.8(7) . . ?
N3 C2 Ag2 170.9(8) . . ?
C8 C7 C10 121.5(7) . . ?
C6 C7 C10 123.2(6) . . ?
C6 C7 C8 115.3(7) . . ?
C9 C8 C7 120.4(7) . . ?
C11 C12 C13 120.5(8) . . ?
C15 C14 C13 120.5(7) . . ?
N2 C1 Ag1 171.7(6) . . ?
C14 C15 C10 121.7(8) . . ?
N1 C5 C6 122.7(7) . . ?
C17 C16 N4 120.7(5) . . ?
C17 C16 N4 120.7(5) 2_455 . ?
C17 C16 C17 118.6(11) 2_455 . ?
C7 C6 C5 120.9(7) . . ?
C18 C17 C16 120.2(8) . . ?
C17 C18 C19 120.9(10) . . ?
C18 C19 C18 118.9(14) 2_455 . ?
C4 C3 O1 148(4) . . ?
C3 O1 C4 98(3) . 7_556 ?
C3 C4 O1 113(5) . 7_556 ?

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 C9 C8 177.3(5) . . . . ?
Fe1 N1 C5 C6 -177.2(6) . . . . ?
N1 C9 C8 C7 -0.1(11) . . . . ?
N1 C5 C6 C7 -0.1(13) . . . . ?
N4 C13 C12 C11 178.6(7) . . . . ?
N4 C13 C14 C15 -178.6(7) . . . . ?
N4 C16 C17 C18 -177.7(11) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C10 C7 C8 C9 -179.3(6) . . . . ?
C10 C7 C6 C5 179.4(7) . . . . ?
C9 N1 C5 C6 1.4(12) . . . . ?
C13 N4 C13 C12 31.8(6) 2_455 . . . ?
C13 N4 C13 C14 -148.9(8) 2_455 . . . ?
C13 N4 C16 C17 48.0(7) 2_455 . . . ?
C13 N4 C16 C17 48.0(7) . . . 2_455 ?
C13 N4 C16 C17 -132.0(7) . . . . ?
C13 N4 C16 C17 -132.0(7) 2_455 . . 2_455 ?
C13 C14 C15 C10 0.0(12) . . . . ?
C11 C10 C7 C8 34.9(10) . . . . ?
C11 C10 C7 C6 -145.8(8) . . . . ?
C11 C10 C15 C14 -0.8(12) . . . . ?
C7 C10 C11 C12 -180.0(7) . . . . ?
C7 C10 C15 C14 -180.0(7) . . . . ?
C8 C7 C6 C5 -1.2(11) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C14 C13 C12 C11 -0.7(12) . . . . ?
C15 C10 C11 C12 0.8(11) . . . . ?
C15 C10 C7 C8 -146.0(7) . . . . ?
C15 C10 C7 C6 33.4(11) . . . . ?
C5 N1 C9 C8 -1.3(11) . . . . ?
C16 N4 C13 C12 -148.2(6) . . . . ?
C16 N4 C13 C14 31.1(8) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C6 C7 C8 C9 1.4(10) . . . . ?
C17 C16 C17 C18 2.3(11) 2_455 . . . ?
C17 C18 C19 C18 2.3(12) . . . 2_455 ?
O1 C3 C4 O1 -13(13) . . . 7_556 ?
C4 C3 O1 C4 12(12) . . . 7_556 ?

_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_30K-808nm
_database_code_depnum_ccdc_archive 'CCDC 2218496'
loop_
_audit_author_name
_audit_author_address
B 'Dianlian University of Technology'
_audit_update_record             
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), C4 O2'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.060(6)
_cell_length_b                   18.758(12)
_cell_length_c                   20.224(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.25(2)
_cell_angle_gamma                90
_cell_volume                     3359(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4616
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1783 before and 0.0830 after correction. The Ratio of minimum to maximum transmission is 0.6191. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10835
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      30.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2151
_reflns_number_total             2912
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.479
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      1.091
_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)+(0.0852P)²+38.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-O1
 1.5 with sigma of 0.01
 C3-C4
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim O1 \\sim C4: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C5(H5), C6(H6), C8(H8), C15(H15), C14(H14), C9(H9),
 C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 1.000000 0.500000 0.0370(3) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.79408(6) 0.250000 0.0686(4) Uani 1 2 d S T P . .
Fe1 Fe 0.250000 0.750000 0.500000 0.0411(5) Uani 1 2 d S T P . .
N1 N 0.1064(9) 0.8053(4) 0.5452(3) 0.0457(18) Uani 1 1 d . . . . .
N3 N 0.1302(10) 0.7763(4) 0.4089(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.3723(9) 0.8392(5) 0.4987(3) 0.0476(19) Uani 1 1 d . . . . .
N4 N -0.500000 1.0159(6) 0.750000 0.048(3) Uani 1 2 d S T P . .
C1 C 0.4265(10) 0.8950(6) 0.4965(4) 0.044(2) Uani 1 1 d . . . . .
C7 C -0.0888(12) 0.8757(5) 0.6133(4) 0.050(2) Uani 1 1 d . . . . .
C12 C -0.2591(13) 1.0113(5) 0.7150(4) 0.056(3) Uani 1 1 d . . . . .
H12 H -0.232390 1.056260 0.735774 0.068 Uiso 1 1 calc R . . . .
C10 C -0.1963(11) 0.9112(5) 0.6499(4) 0.044(2) Uani 1 1 d . . . . .
C11 C -0.1600(12) 0.9766(5) 0.6815(4) 0.053(3) Uani 1 1 d . . . . .
H11 H -0.065693 0.998138 0.680314 0.064 Uiso 1 1 calc R . . . .
C13 C -0.3993(11) 0.9798(5) 0.7181(4) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.0771(13) 0.7875(6) 0.3531(5) 0.060(3) Uani 1 1 d . . . . .
C5 C -0.0422(12) 0.8015(5) 0.5229(4) 0.047(2) Uani 1 1 d . . . . .
H5 H -0.080040 0.774520 0.483186 0.056 Uiso 1 1 calc R . . . .
C6 C -0.1450(12) 0.8350(5) 0.5545(4) 0.050(2) Uani 1 1 d . . . . .
H6 H -0.250588 0.830701 0.537130 0.060 Uiso 1 1 calc R . . . .
C8 C 0.0656(11) 0.8801(6) 0.6359(4) 0.053(2) Uani 1 1 d . . . . .
H8 H 0.107469 0.907238 0.675042 0.064 Uiso 1 1 calc R . . . .
C15 C -0.3325(10) 0.8804(5) 0.6541(4) 0.049(2) Uani 1 1 d . . . . .
H15 H -0.357873 0.835034 0.633910 0.059 Uiso 1 1 calc R . . . .
C16 C -0.500000 1.0927(7) 0.750000 0.065(4) Uani 1 2 d S T P . .
C14 C -0.4329(11) 0.9137(5) 0.6869(4) 0.046(2) Uani 1 1 d . . . . .
H14 H -0.526272 0.891260 0.688121 0.056 Uiso 1 1 calc R . . . .
C9 C 0.1590(11) 0.8444(6) 0.6008(5) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.265231 0.847787 0.616912 0.069 Uiso 1 1 calc R . . . .
C17 C -0.4898(15) 1.1292(6) 0.8101(5) 0.073(4) Uani 1 1 d . . . . .
H17 H -0.480842 1.104007 0.851446 0.088 Uiso 1 1 calc R . . . .
C18 C -0.493(2) 1.2030(6) 0.8093(6) 0.111(6) Uani 1 1 d . . . . .
H18 H -0.489984 1.228402 0.850195 0.133 Uiso 1 1 calc R . . . .
C19 C -0.500000 1.2396(9) 0.750000 0.133(11) Uani 1 2 d S T P . .
H19 H -0.499999 1.290255 0.749999 0.160 Uiso 1 2 calc RS T P . .
C4 C 0.350(2) 0.5106(11) 0.5021(11) 0.165(7) Uani 1 1 d D U . . .
C3 C 0.456(2) 0.4791(16) 0.4698(13) 0.196(9) Uiso 1 1 d D U . . .
O1 O 0.356(3) 0.4443(16) 0.4089(12) 0.312(11) Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.075(10) 5_676 ?
Ag1 C1 2.075(10) . ?
Ag2 C2 2.056(11) . ?
Ag2 C2 2.056(11) 2 ?
Fe1 N1 2.027(8) . ?
Fe1 N1 2.027(8) 7_566 ?
Fe1 N3 1.991(8) . ?
Fe1 N3 1.991(8) 7_566 ?
Fe1 N2 2.010(8) 7_566 ?
Fe1 N2 2.010(8) . ?
N1 C5 1.328(12) . ?
N1 C9 1.343(11) . ?
N3 C2 1.150(12) . ?
N2 C1 1.162(12) . ?
N4 C13 1.399(11) . ?
N4 C13 1.399(11) 2_456 ?
N4 C16 1.442(17) . ?
C7 C10 1.499(13) . ?
C7 C6 1.412(12) . ?
C7 C8 1.379(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(14) . ?
C12 C13 1.415(14) . ?
C10 C11 1.390(13) . ?
C10 C15 1.382(13) . ?
C11 H11 0.9500 . ?
C13 C14 1.395(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(13) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(13) . ?
C16 C17 1.380(12) 2_456 ?
C16 C17 1.380(12) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(14) . ?
C19 H19 0.9500 . ?
C4 C3 1.74(3) 5_666 ?
C4 C3 1.405(10) . ?
C3 C3 1.52(4) 5_666 ?
C3 O1 1.517(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 180.0(5) 5_676 . ?
C2 Ag2 C2 173.1(6) 2 . ?
N1 Fe1 N1 180.0(4) 7_566 . ?
N3 Fe1 N1 90.8(3) . . ?
N3 Fe1 N1 90.8(3) 7_566 7_566 ?
N3 Fe1 N1 89.2(3) 7_566 . ?
N3 Fe1 N1 89.2(3) . 7_566 ?
N3 Fe1 N3 180.0(6) . 7_566 ?
N3 Fe1 N2 91.4(3) 7_566 . ?
N3 Fe1 N2 91.4(3) . 7_566 ?
N3 Fe1 N2 88.6(3) 7_566 7_566 ?
N3 Fe1 N2 88.6(3) . . ?
N2 Fe1 N1 90.7(3) 7_566 . ?
N2 Fe1 N1 90.7(3) . 7_566 ?
N2 Fe1 N1 89.3(3) 7_566 7_566 ?
N2 Fe1 N1 89.3(3) . . ?
N2 Fe1 N2 180.0 7_566 . ?
C5 N1 Fe1 121.4(6) . . ?
C5 N1 C9 117.9(8) . . ?
C9 N1 Fe1 120.6(7) . . ?
C2 N3 Fe1 170.6(9) . . ?
C1 N2 Fe1 171.8(8) . . ?
C13 N4 C13 122.1(11) 2_456 . ?
C13 N4 C16 119.0(5) 2_456 . ?
C13 N4 C16 119.0(6) . . ?
N2 C1 Ag1 171.7(7) . . ?
C6 C7 C10 120.0(9) . . ?
C8 C7 C10 121.9(8) . . ?
C8 C7 C6 118.1(9) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(9) . . ?
C13 C12 H12 119.9 . . ?
C11 C10 C7 120.3(9) . . ?
C15 C10 C7 121.8(8) . . ?
C15 C10 C11 117.9(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(9) . . ?
C10 C11 H11 119.3 . . ?
N4 C13 C12 119.8(8) . . ?
C14 C13 N4 122.5(9) . . ?
C14 C13 C12 117.6(9) . . ?
N3 C2 Ag2 171.3(10) . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C6 123.4(8) . . ?
C6 C5 H5 118.3 . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.3(9) . . ?
C5 C6 H6 120.8 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C10 C15 H15 119.1 . . ?
C10 C15 C14 121.8(9) . . ?
C14 C15 H15 119.1 . . ?
C17 C16 N4 119.7(7) 2_456 . ?
C17 C16 N4 119.7(7) . . ?
C17 C16 C17 120.5(13) 2_456 . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 H14 119.5 . . ?
N1 C9 C8 123.1(9) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(10) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(11) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C18 119.9(16) 2_456 . ?
C18 C19 H19 120.1 . . ?
C18 C19 H19 120.1 2_456 . ?
C3 C4 C3 56.8(17) . 5_666 ?
C4 C3 C4 123.2(17) . 5_666 ?
C4 C3 C3 72.8(15) . 5_666 ?
C4 C3 O1 102(2) . . ?
C3 C3 C4 50.5(11) 5_666 5_666 ?
O1 C3 C4 134.8(18) . 5_666 ?
O1 C3 C3 173(3) . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
