# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_1-bz-120K
_database_code_depnum_ccdc_archive 'CCDC 1913107'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C6 H6)'
_chemical_formula_sum            'C25 H17 Ag2 Fe N8 O'
_chemical_formula_weight         717.05
_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'
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                   28.645(2)
_cell_length_b                   13.5949(11)
_cell_length_c                   14.3880(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.176(3)
_cell_angle_gamma                90
_cell_volume                     5323.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.8307.
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    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.699
_diffrn_ambient_temperature      119.99
_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                4643
_reflns_number_total             6150
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.048
_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)+(0.0593P)²+57.7467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1296
_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(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C28(0.5) H28(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C25(0.5)
 H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5)
4.a Riding coordinates:
 C28(H28), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
4.c Fitted hexagon refined as free rotating group:
 C28(C27,C26,C25,C24,C23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.26885(2) 0.55082(3) -0.46104(3) 0.02057(12) Uani 1 1 d . . . . .
Ag2 Ag 0.33270(2) -0.04561(3) -0.00483(3) 0.01937(12) Uani 1 1 d . . . . .
C1 C 0.2717(2) 0.3527(4) -0.0700(3) 0.0209(11) Uani 1 1 d . . . . .
C2 C 0.27853(18) 0.4374(4) -0.3617(4) 0.0166(10) Uani 1 1 d . . . . .
C3 C 0.32930(18) 0.1429(4) -0.3977(3) 0.0180(10) Uani 1 1 d . . . . .
C4 C 0.32914(18) 0.0659(4) -0.1039(3) 0.0170(10) Uani 1 1 d . . . . .
C5 C 0.22498(18) 0.1050(3) -0.3239(3) 0.0149(10) Uani 1 1 d . . . . .
H5 H 0.2516 0.0599 -0.3038 0.018 Uiso 1 1 calc R . . . .
C6 C 0.17964(18) 0.0699(4) -0.3789(3) 0.0167(10) Uani 1 1 d . . . . .
H6 H 0.1754 0.0022 -0.3958 0.020 Uiso 1 1 calc R . . . .
C7 C 0.14023(17) 0.1346(4) -0.4093(3) 0.0132(9) Uani 1 1 d . . . . .
C8 C 0.14784(18) 0.2316(4) -0.3780(3) 0.0160(10) Uani 1 1 d . . . . .
H8 H 0.1214 0.2772 -0.3948 0.019 Uiso 1 1 calc R . . . .
C9 C 0.19442(18) 0.2610(4) -0.3222(3) 0.0155(10) Uani 1 1 d . . . . .
H9 H 0.1992 0.3273 -0.3004 0.019 Uiso 1 1 calc R . . . .
C10 C 0.09402(17) 0.1004(4) -0.4783(3) 0.0144(10) Uani 1 1 d . . . . .
C11 C 0.01798(17) 0.0973(4) -0.5608(3) 0.0134(9) Uani 1 1 d . . . . .
C12 C -0.03332(18) 0.1291(4) -0.5962(3) 0.0150(10) Uani 1 1 d . . . . .
C13 C -0.06026(18) 0.1097(4) -0.6939(3) 0.0163(10) Uani 1 1 d . . . . .
H13 H -0.0462 0.0728 -0.7346 0.020 Uiso 1 1 calc R . . . .
C14 C -0.10761(18) 0.1451(4) -0.7299(3) 0.0166(10) Uani 1 1 d . . . . .
H14 H -0.1252 0.1340 -0.7969 0.020 Uiso 1 1 calc R . . . .
C15 C -0.10423(19) 0.2088(4) -0.5800(3) 0.0192(11) Uani 1 1 d . . . . .
H15 H -0.1198 0.2415 -0.5394 0.023 Uiso 1 1 calc R . . . .
C16 C -0.05619(18) 0.1784(4) -0.5387(3) 0.0198(11) Uani 1 1 d . . . . .
H16 H -0.0392 0.1912 -0.4718 0.024 Uiso 1 1 calc R . . . .
Fe1 Fe 0.30172(2) 0.25121(5) -0.23384(4) 0.01095(15) Uani 1 1 d . . . . .
N1 N 0.28112(15) 0.3127(3) -0.1316(3) 0.0160(9) Uani 1 1 d . . . . .
N2 N 0.28516(14) 0.3693(3) -0.3129(3) 0.0133(8) Uani 1 1 d . . . . .
N3 N 0.32165(15) 0.1877(3) -0.3366(3) 0.0150(8) Uani 1 1 d . . . . .
N4 N 0.31979(14) 0.1337(3) -0.1541(3) 0.0142(8) Uani 1 1 d . . . . .
N5 N 0.23344(14) 0.1992(3) -0.2975(3) 0.0117(8) Uani 1 1 d . . . . .
N6 N 0.08831(16) 0.0284(3) -0.5398(3) 0.0203(9) Uani 1 1 d . . . . .
N7 N 0.03826(15) 0.0274(3) -0.5946(3) 0.0183(9) Uani 1 1 d . . . . .
N8 N -0.13034(15) 0.1945(3) -0.6752(3) 0.0150(8) Uani 1 1 d . . . . .
O1 O 0.05069(12) 0.1475(3) -0.4859(2) 0.0171(7) Uani 1 1 d . . . . .
C17 C 0.1424(3) 0.2728(7) -0.1393(5) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.1736 0.2677 -0.0908 0.061 Uiso 1 1 calc R . . . .
C18 C 0.1132(3) 0.1900(6) -0.1640(5) 0.0451(18) Uani 1 1 d . . . . .
H18 H 0.1239 0.1286 -0.1333 0.054 Uiso 1 1 calc R . . . .
C19 C 0.0676(3) 0.1994(6) -0.2352(5) 0.0477(18) Uani 1 1 d . . . . .
H19 H 0.0468 0.1435 -0.2535 0.057 Uiso 1 1 calc R . . . .
C20 C 0.0524(3) 0.2870(7) -0.2786(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.0211 0.2923 -0.3270 0.066 Uiso 1 1 calc R . . . .
C21 C 0.0825(4) 0.3695(7) -0.2526(6) 0.072(3) Uani 1 1 d . . . . .
H21 H 0.0719 0.4309 -0.2833 0.087 Uiso 1 1 calc R . . . .
C22 C 0.1277(4) 0.3617(6) -0.1822(6) 0.064(3) Uani 1 1 d . . . . .
H22 H 0.1485 0.4176 -0.1639 0.077 Uiso 1 1 calc R . . . .
C28 C 0.0280(6) 0.4108(10) 0.0820(9) 0.072(5) Uani 0.5 1 d . U P . .
H28 H 0.0408 0.4370 0.0338 0.086 Uiso 0.5 1 d R . P . .
C27 C -0.0223(5) 0.3950(13) 0.0582(9) 0.154(13) Uani 0.5 1 d G U P . .
H27 H -0.0436 0.4102 -0.0053 0.185 Uiso 0.5 1 d R . P . .
C26 C -0.0419(4) 0.3560(13) 0.1274(13) 0.099(7) Uani 0.5 1 d G U P . .
H26 H -0.0765 0.3446 0.1115 0.119 Uiso 0.5 1 d R . P . .
C25 C -0.0111(5) 0.3328(10) 0.2204(12) 0.111(9) Uani 0.5 1 d G U P . .
H25 H -0.0242 0.3060 0.2687 0.133 Uiso 0.5 1 d R . P . .
C24 C 0.0392(5) 0.3486(10) 0.2442(8) 0.069(5) Uani 0.5 1 d G U P . .
H24 H 0.0607 0.3332 0.3084 0.083 Uiso 0.5 1 d R . P . .
C23 C 0.0588(4) 0.3876(10) 0.1751(10) 0.084(6) Uani 0.5 1 d G U P . .
H23 H 0.0931 0.3989 0.1908 0.101 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.0874(6) 4_554 ?
Ag1 C1 2.064(5) 6_565 ?
Ag1 C2 2.061(5) . ?
Ag2 Ag1 3.0874(6) 4_544 ?
Ag2 C3 2.056(5) 6_556 ?
Ag2 C4 2.062(5) . ?
C1 Ag1 2.064(5) 6_566 ?
C1 N1 1.143(6) . ?
C2 N2 1.142(6) . ?
C3 Ag2 2.056(5) 6 ?
C3 N3 1.146(6) . ?
C4 N4 1.150(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(7) . ?
C5 N5 1.336(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(7) . ?
C7 C8 1.388(7) . ?
C7 C10 1.461(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(7) . ?
C9 H9 0.9500 . ?
C9 N5 1.354(6) . ?
C10 N6 1.296(6) . ?
C10 O1 1.370(6) . ?
C11 C12 1.462(7) . ?
C11 N7 1.285(6) . ?
C11 O1 1.370(5) . ?
C12 C13 1.402(6) . ?
C12 C16 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9500 . ?
C14 N8 1.347(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(7) . ?
C15 N8 1.354(6) . ?
C16 H16 0.9500 . ?
Fe1 N1 1.937(4) . ?
Fe1 N2 1.939(4) . ?
Fe1 N3 1.945(4) . ?
Fe1 N4 1.941(4) . ?
Fe1 N5 2.012(4) . ?
Fe1 N8 2.005(4) 8_556 ?
N6 N7 1.404(6) . ?
N8 Fe1 2.005(4) 8_455 ?
C17 H17 0.9500 . ?
C17 C18 1.381(11) . ?
C17 C22 1.362(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.353(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(14) . ?
C22 H22 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C28 C23 1.3900 . ?
C27 H27 0.9499 . ?
C27 C26 1.3900 . ?
C26 H26 0.9602 . ?
C26 C25 1.3900 . ?
C26 C24 1.83(4) 2 ?
C25 C25 0.89(3) 2 ?
C25 H25 0.9600 . ?
C25 C24 1.3900 . ?
C25 C24 1.10(2) 2 ?
C24 C26 1.83(2) 2 ?
C24 C25 1.10(3) 2 ?
C24 H24 0.9599 . ?
C24 C23 1.3900 . ?
C23 H23 0.9502 . ?

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 Ag2 114.01(15) 6_565 4_554 ?
C2 Ag1 Ag2 73.08(14) . 4_554 ?
C2 Ag1 C1 166.6(2) . 6_565 ?
C3 Ag2 Ag1 97.45(14) 6_556 4_544 ?
C3 Ag2 C4 171.0(2) 6_556 . ?
C4 Ag2 Ag1 74.74(14) . 4_544 ?
N1 C1 Ag1 165.1(4) . 6_566 ?
N2 C2 Ag1 173.5(4) . . ?
N3 C3 Ag2 169.3(4) . 6 ?
N4 C4 Ag2 167.3(4) . . ?
C6 C5 H5 118.3 . . ?
N5 C5 H5 118.3 . . ?
N5 C5 C6 123.4(5) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(5) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C10 119.1(4) . . ?
C8 C7 C6 118.0(4) . . ?
C8 C7 C10 122.7(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 118.7 . . ?
N5 C9 C8 122.7(5) . . ?
N5 C9 H9 118.7 . . ?
N6 C10 C7 126.8(4) . . ?
N6 C10 O1 112.4(4) . . ?
O1 C10 C7 120.7(4) . . ?
N7 C11 C12 127.6(4) . . ?
N7 C11 O1 112.8(4) . . ?
O1 C11 C12 119.5(4) . . ?
C13 C12 C11 118.2(4) . . ?
C16 C12 C11 123.3(4) . . ?
C16 C12 C13 118.5(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.2 . . ?
N8 C14 C13 123.6(4) . . ?
N8 C14 H14 118.2 . . ?
C16 C15 H15 118.2 . . ?
N8 C15 H15 118.2 . . ?
N8 C15 C16 123.6(4) . . ?
C12 C16 C15 118.9(4) . . ?
C12 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N1 Fe1 N2 90.68(17) . . ?
N1 Fe1 N3 179.05(17) . . ?
N1 Fe1 N4 89.71(17) . . ?
N1 Fe1 N5 90.80(16) . . ?
N1 Fe1 N8 90.42(16) . 8_556 ?
N2 Fe1 N3 89.86(16) . . ?
N2 Fe1 N4 178.76(17) . . ?
N2 Fe1 N5 89.93(16) . . ?
N2 Fe1 N8 88.29(16) . 8_556 ?
N3 Fe1 N5 88.41(16) . . ?
N3 Fe1 N8 90.38(17) . 8_556 ?
N4 Fe1 N3 89.78(17) . . ?
N4 Fe1 N5 91.24(16) . . ?
N4 Fe1 N8 90.53(16) . 8_556 ?
N8 Fe1 N5 177.85(15) 8_556 . ?
C1 N1 Fe1 175.5(4) . . ?
C2 N2 Fe1 174.7(4) . . ?
C3 N3 Fe1 172.4(4) . . ?
C4 N4 Fe1 176.5(4) . . ?
C5 N5 C9 117.3(4) . . ?
C5 N5 Fe1 122.0(3) . . ?
C9 N5 Fe1 120.5(3) . . ?
C10 N6 N7 106.2(4) . . ?
C11 N7 N6 106.5(4) . . ?
C14 N8 C15 116.6(4) . . ?
C14 N8 Fe1 121.4(3) . 8_455 ?
C15 N8 Fe1 122.0(3) . 8_455 ?
C11 O1 C10 102.1(4) . . ?
C18 C17 H17 119.0 . . ?
C22 C17 H17 119.0 . . ?
C22 C17 C18 122.0(7) . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 117.9(7) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(8) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(8) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(8) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C23 120.0 . . ?
C23 C28 H28 121.0 . . ?
C28 C27 H27 120.6 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 119.4 . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C24 147.8(9) . 2 ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C24 36.9(11) . 2 ?
C24 C26 H26 86.9 2 . ?
C26 C25 H25 120.6 . . ?
C25 C25 C26 166.2(6) 2 . ?
C25 C25 H25 68.3 2 . ?
C25 C25 C24 52.3(19) 2 . ?
C25 C25 C24 88(2) 2 2 ?
C24 C25 C26 94(2) 2 . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 H25 39.6 2 . ?
C24 C25 C24 135(2) 2 . ?
C26 C24 H24 39.4 2 . ?
C25 C24 C26 49.4(10) 2 2 ?
C25 C24 C26 88.3(16) . 2 ?
C25 C24 C25 39.8(18) 2 . ?
C25 C24 H24 120.6 . . ?
C25 C24 H24 81.7 2 . ?
C25 C24 C23 120.0 . . ?
C25 C24 C23 157.2(16) 2 . ?
C23 C24 C26 143.5(12) . 2 ?
C23 C24 H24 119.4 . . ?
C28 C23 H23 119.4 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 H23 120.6 . . ?

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
C5 C6 C7 C8 -3.5(7) . . . . ?
C5 C6 C7 C10 171.7(4) . . . . ?
C6 C5 N5 C9 3.6(7) . . . . ?
C6 C5 N5 Fe1 -171.2(4) . . . . ?
C6 C7 C8 C9 3.0(7) . . . . ?
C6 C7 C10 N6 -24.0(8) . . . . ?
C6 C7 C10 O1 158.5(4) . . . . ?
C7 C8 C9 N5 0.9(7) . . . . ?
C7 C10 N6 N7 -176.2(5) . . . . ?
C7 C10 O1 C11 176.5(4) . . . . ?
C8 C7 C10 N6 151.0(5) . . . . ?
C8 C7 C10 O1 -26.5(7) . . . . ?
C8 C9 N5 C5 -4.1(7) . . . . ?
C8 C9 N5 Fe1 170.8(4) . . . . ?
C10 C7 C8 C9 -172.1(4) . . . . ?
C10 N6 N7 C11 -1.1(5) . . . . ?
C11 C12 C13 C14 -175.7(5) . . . . ?
C11 C12 C16 C15 177.4(5) . . . . ?
C12 C11 N7 N6 177.1(5) . . . . ?
C12 C11 O1 C10 -176.5(4) . . . . ?
C12 C13 C14 N8 -2.6(8) . . . . ?
C13 C12 C16 C15 -1.6(8) . . . . ?
C13 C14 N8 C15 -0.1(8) . . . . ?
C13 C14 N8 Fe1 177.4(4) . . . 8_455 ?
C16 C12 C13 C14 3.4(7) . . . . ?
C16 C15 N8 C14 2.1(8) . . . . ?
C16 C15 N8 Fe1 -175.4(4) . . . 8_455 ?
N5 C5 C6 C7 0.2(7) . . . . ?
N6 C10 O1 C11 -1.4(5) . . . . ?
N7 C11 C12 C13 -24.6(8) . . . . ?
N7 C11 C12 C16 156.4(5) . . . . ?
N7 C11 O1 C10 0.6(5) . . . . ?
N8 C15 C16 C12 -1.2(9) . . . . ?
O1 C10 N6 N7 1.6(6) . . . . ?
O1 C11 C12 C13 152.1(4) . . . . ?
O1 C11 C12 C16 -26.9(7) . . . . ?
O1 C11 N7 N6 0.2(6) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C17 C22 C21 -0.1(12) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C21 C22 C17 0.2(12) . . . . ?
C22 C17 C18 C19 0.0(11) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C27 C26 C24 35.4(13) . . . 2 ?
C27 C28 C23 C24 0.0 . . . . ?
C27 C26 C25 C25 52(8) . . . 2 ?
C27 C26 C25 C24 149.0(7) . . . 2 ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C26 155.7(3) . . . 2 ?
C26 C25 C24 C25 166.1(5) . . . 2 ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C24 C23 C28 -136(2) 2 . . . ?
C25 C25 C24 C26 -10.4(3) 2 . . 2 ?
C25 C25 C24 C23 -166.1(5) 2 . . . ?
C25 C24 C23 C28 -23(2) 2 . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C24 C26 C25 C25 -97(7) 2 . . 2 ?
C24 C26 C25 C24 -149.0(7) 2 . . . ?
C24 C25 C24 C26 22.4(13) 2 . . 2 ?
C24 C25 C24 C25 32.8(14) 2 . . 2 ?
C24 C25 C24 C23 -133.3(15) 2 . . . ?
C23 C28 C27 C26 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_1-bz-273K
_database_code_depnum_ccdc_archive 'CCDC 1913108'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C6 H6)'
_chemical_formula_sum            'C25 H17 Ag2 Fe N8 O'
_chemical_formula_weight         717.05
_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'
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                   28.6573(19)
_cell_length_b                   14.3191(10)
_cell_length_c                   14.5629(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.924(2)
_cell_angle_gamma                90
_cell_volume                     5746.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8828.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            60633
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      273.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4833
_reflns_number_total             6623
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.071
_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)+(0.0649P)²+12.1004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-C18 = C19-C20 = C21-C22
 1.39 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28 \\sim C23 \\sim C24 \\sim C25: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C22 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C25(0.5) H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C28(0.5)
 H28(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5)
5.a Riding coordinates:
 C25(H25), C24(H24), C23(H23), C28(H28), C27(H27), C26(H26)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
5.c Fitted hexagon refined as free rotating group:
 C25(C24,C23,C28,C27,C26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27060(2) 0.54973(2) -0.45730(2) 0.05603(13) Uani 1 1 d . . . . .
Ag2 Ag 0.33410(2) -0.04102(2) -0.00467(2) 0.05472(12) Uani 1 1 d . . . . .
C1 C 0.27244(15) 0.3538(3) -0.0609(3) 0.0462(9) Uani 1 1 d . . . . .
C2 C 0.27968(14) 0.4404(3) -0.3628(3) 0.0438(9) Uani 1 1 d . . . . .
C3 C 0.33237(15) 0.1402(3) -0.4036(3) 0.0500(10) Uani 1 1 d . . . . .
C4 C 0.33187(14) 0.0648(3) -0.1007(3) 0.0446(9) Uani 1 1 d . . . . .
C5 C 0.22314(13) 0.1023(2) -0.3228(3) 0.0410(8) Uani 1 1 d . . . . .
H5 H 0.2488 0.0614 -0.2988 0.049 Uiso 1 1 calc R . . . .
C6 C 0.17992(13) 0.0658(3) -0.3775(3) 0.0438(9) Uani 1 1 d . . . . .
H6 H 0.1766 0.0021 -0.3897 0.053 Uiso 1 1 calc R . . . .
C7 C 0.14142(12) 0.1263(3) -0.4140(2) 0.0354(7) Uani 1 1 d . . . . .
C8 C 0.14774(13) 0.2196(3) -0.3895(3) 0.0464(9) Uani 1 1 d . . . . .
H8 H 0.1224 0.2619 -0.4102 0.056 Uiso 1 1 calc R . . . .
C9 C 0.19258(13) 0.2489(3) -0.3336(3) 0.0452(9) Uani 1 1 d . . . . .
H9 H 0.1965 0.3117 -0.3169 0.054 Uiso 1 1 calc R . . . .
C10 C 0.09693(12) 0.0914(3) -0.4799(3) 0.0378(8) Uani 1 1 d . . . . .
C11 C 0.02251(12) 0.0895(3) -0.5610(2) 0.0368(8) Uani 1 1 d . . . . .
C12 C -0.02745(12) 0.1226(3) -0.5955(2) 0.0364(8) Uani 1 1 d . . . . .
C13 C -0.05541(13) 0.0926(3) -0.6842(3) 0.0461(9) Uani 1 1 d . . . . .
H13 H -0.0429 0.0505 -0.7200 0.055 Uiso 1 1 calc R . . . .
C14 C -0.10206(13) 0.1263(3) -0.7181(3) 0.0471(10) Uani 1 1 d . . . . .
H14 H -0.1203 0.1070 -0.7782 0.057 Uiso 1 1 calc R . . . .
C15 C -0.09564(14) 0.2107(3) -0.5830(3) 0.0468(9) Uani 1 1 d . . . . .
H15 H -0.1094 0.2506 -0.5473 0.056 Uiso 1 1 calc R . . . .
C16 C -0.04823(14) 0.1810(3) -0.5433(3) 0.0479(10) Uani 1 1 d . . . . .
H16 H -0.0309 0.2003 -0.4826 0.057 Uiso 1 1 calc R . . . .
Fe1 Fe 0.30372(2) 0.25157(3) -0.23358(3) 0.02721(12) Uani 1 1 d . . . . .
N1 N 0.27843(12) 0.3104(2) -0.1220(2) 0.0426(7) Uani 1 1 d . . . . .
N2 N 0.28490(11) 0.3763(2) -0.3152(2) 0.0409(7) Uani 1 1 d . . . . .
N3 N 0.32818(12) 0.1891(2) -0.3451(2) 0.0457(8) Uani 1 1 d . . . . .
N4 N 0.32477(11) 0.1276(2) -0.1505(2) 0.0426(7) Uani 1 1 d . . . . .
N5 N 0.23025(10) 0.1927(2) -0.3024(2) 0.0343(6) Uani 1 1 d . . . . .
N6 N 0.09130(11) 0.0190(3) -0.5343(3) 0.0500(8) Uani 1 1 d . . . . .
N7 N 0.04244(11) 0.0191(2) -0.5885(2) 0.0483(8) Uani 1 1 d . . . . .
N8 N -0.12246(10) 0.1852(2) -0.6694(2) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.05452(8) 0.14050(19) -0.49162(17) 0.0416(6) Uani 1 1 d . . . . .
C17 C 0.1415(3) 0.2756(6) -0.1387(5) 0.116(2) Uani 1 1 d D U . . .
H17 H 0.1701 0.2695 -0.0899 0.140 Uiso 1 1 calc R . . . .
C18 C 0.1116(3) 0.1992(6) -0.1631(6) 0.119(2) Uani 1 1 d D U . . .
H18 H 0.1206 0.1422 -0.1329 0.143 Uiso 1 1 calc R . . . .
C19 C 0.0685(3) 0.2076(6) -0.2320(6) 0.123(2) Uani 1 1 d D U . . .
H19 H 0.0473 0.1573 -0.2482 0.147 Uiso 1 1 calc R . . . .
C20 C 0.0571(3) 0.2930(7) -0.2772(6) 0.132(3) Uani 1 1 d D U . . .
H20 H 0.0280 0.3004 -0.3247 0.158 Uiso 1 1 calc R . . . .
C21 C 0.0882(3) 0.3659(7) -0.2524(6) 0.129(2) Uani 1 1 d D U . . .
H21 H 0.0805 0.4229 -0.2834 0.154 Uiso 1 1 calc R . . . .
C22 C 0.1314(3) 0.3562(7) -0.1814(6) 0.122(2) Uani 1 1 d D U . . .
H22 H 0.1527 0.4062 -0.1644 0.146 Uiso 1 1 calc R . . . .
C25 C -0.0181(7) 0.3282(10) 0.2016(13) 0.191(6) Uani 0.5 1 d . U P . .
H25 H -0.0354 0.2953 0.2406 0.229 Uiso 0.5 1 d R . P . .
C24 C 0.0317(7) 0.3424(11) 0.2312(9) 0.183(6) Uani 0.5 1 d G U P . .
H24 H 0.0526 0.3177 0.2970 0.219 Uiso 0.5 1 d R . P . .
C23 C 0.0546(5) 0.3908(11) 0.1730(13) 0.174(5) Uani 0.5 1 d G U P . .
H23 H 0.0896 0.4000 0.1959 0.209 Uiso 0.5 1 d R . P . .
C28 C 0.0276(7) 0.4250(10) 0.0852(12) 0.176(5) Uani 0.5 1 d G U P . .
H28 H 0.0371 0.4520 0.0327 0.211 Uiso 0.5 1 d R . P . .
C27 C -0.0223(7) 0.4108(12) 0.0556(9) 0.201(6) Uani 0.5 1 d G U P . .
H27 H -0.0429 0.4353 -0.0096 0.241 Uiso 0.5 1 d R . P . .
C26 C -0.0452(5) 0.3624(12) 0.1138(14) 0.196(6) Uani 0.5 1 d G U P . .
H26 H -0.0806 0.3531 0.0907 0.236 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.1758(5) 4_554 ?
Ag1 C1 2.056(4) 6_565 ?
Ag1 C2 2.054(4) . ?
Ag2 Ag1 3.1757(5) 4_544 ?
Ag2 C3 2.055(4) 6_556 ?
Ag2 C4 2.051(4) . ?
C1 Ag1 2.056(4) 6_566 ?
C1 N1 1.137(5) . ?
C2 N2 1.134(5) . ?
C3 Ag2 2.055(4) 6 ?
C3 N3 1.135(5) . ?
C4 N4 1.139(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(5) . ?
C5 N5 1.331(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 C8 1.383(5) . ?
C7 C10 1.458(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9300 . ?
C9 N5 1.324(5) . ?
C10 N6 1.288(5) . ?
C10 O1 1.374(4) . ?
C11 C12 1.460(5) . ?
C11 N7 1.276(5) . ?
C11 O1 1.374(4) . ?
C12 C13 1.388(5) . ?
C12 C16 1.371(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(5) . ?
C14 H14 0.9300 . ?
C14 N8 1.334(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C15 N8 1.334(4) . ?
C16 H16 0.9300 . ?
Fe1 N1 2.127(3) . ?
Fe1 N2 2.131(3) . ?
Fe1 N3 2.133(3) . ?
Fe1 N4 2.139(3) . ?
Fe1 N5 2.234(3) . ?
Fe1 N8 2.255(3) 8_556 ?
N6 N7 1.406(4) . ?
N8 Fe1 2.255(3) 8_455 ?
C17 H17 0.9300 . ?
C17 C18 1.375(5) . ?
C17 C22 1.306(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(12) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(5) . ?
C22 H22 0.9300 . ?
C25 C25 1.50(4) 2 ?
C25 H25 0.9713 . ?
C25 C24 1.17(2) 2 ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 C25 1.17(2) 2 ?
C24 C24 2.04(4) 2 ?
C24 H24 1.0416 . ?
C24 C23 1.3900 . ?
C23 H23 0.9763 . ?
C23 C28 1.3900 . ?
C28 H28 0.9613 . ?
C28 C27 1.3900 . ?
C27 H27 1.0312 . ?
C27 C26 1.3900 . ?
C26 H26 0.9858 . ?

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 Ag2 111.10(12) 6_565 4_554 ?
C2 Ag1 Ag2 75.21(11) . 4_554 ?
C2 Ag1 C1 168.41(16) . 6_565 ?
C3 Ag2 Ag1 101.55(12) 6_556 4_544 ?
C4 Ag2 Ag1 74.19(11) . 4_544 ?
C4 Ag2 C3 175.00(17) . 6_556 ?
N1 C1 Ag1 169.0(4) . 6_566 ?
N2 C2 Ag1 175.6(4) . . ?
N3 C3 Ag2 173.0(4) . 6 ?
N4 C4 Ag2 170.1(4) . . ?
C6 C5 H5 118.1 . . ?
N5 C5 H5 118.1 . . ?
N5 C5 C6 123.7(3) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(3) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C10 119.9(3) . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 C10 122.0(3) . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 118.1 . . ?
N5 C9 C8 123.7(3) . . ?
N5 C9 H9 118.1 . . ?
N6 C10 C7 128.3(3) . . ?
N6 C10 O1 112.2(3) . . ?
O1 C10 C7 119.4(3) . . ?
N7 C11 C12 129.0(3) . . ?
N7 C11 O1 112.6(3) . . ?
O1 C11 C12 118.3(3) . . ?
C13 C12 C11 118.7(3) . . ?
C16 C12 C11 122.8(3) . . ?
C16 C12 C13 118.5(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.2 . . ?
N8 C14 C13 123.6(3) . . ?
N8 C14 H14 118.2 . . ?
C16 C15 H15 118.2 . . ?
N8 C15 H15 118.2 . . ?
N8 C15 C16 123.5(4) . . ?
C12 C16 C15 118.7(3) . . ?
C12 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N1 Fe1 N2 90.43(13) . . ?
N1 Fe1 N3 178.47(12) . . ?
N1 Fe1 N4 89.92(13) . . ?
N1 Fe1 N5 90.90(11) . . ?
N1 Fe1 N8 90.12(11) . 8_556 ?
N2 Fe1 N3 90.70(13) . . ?
N2 Fe1 N4 178.34(11) . . ?
N2 Fe1 N5 90.16(11) . . ?
N2 Fe1 N8 87.69(11) . 8_556 ?
N3 Fe1 N4 88.99(13) . . ?
N3 Fe1 N5 88.07(12) . . ?
N3 Fe1 N8 90.96(12) . 8_556 ?
N4 Fe1 N5 91.46(11) . . ?
N4 Fe1 N8 90.69(11) . 8_556 ?
N5 Fe1 N8 177.63(10) . 8_556 ?
C1 N1 Fe1 166.2(3) . . ?
C2 N2 Fe1 171.5(3) . . ?
C3 N3 Fe1 162.7(3) . . ?
C4 N4 Fe1 171.6(3) . . ?
C5 N5 Fe1 122.3(2) . . ?
C9 N5 C5 117.1(3) . . ?
C9 N5 Fe1 120.2(2) . . ?
C10 N6 N7 106.4(3) . . ?
C11 N7 N6 106.7(3) . . ?
C14 N8 C15 116.8(3) . . ?
C14 N8 Fe1 122.1(2) . 8_455 ?
C15 N8 Fe1 120.9(2) . 8_455 ?
C10 O1 C11 102.1(3) . . ?
C18 C17 H17 118.7 . . ?
C22 C17 H17 118.7 . . ?
C22 C17 C18 122.6(8) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(8) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.4(9) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(9) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 118.7(9) . . ?
C17 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C25 C25 H25 77.5 2 . ?
C24 C25 C25 61(2) 2 2 ?
C24 C25 C25 47.3(14) . 2 ?
C24 C25 H25 122.3 . . ?
C24 C25 H25 41.7 2 . ?
C24 C25 C24 105(3) 2 . ?
C24 C25 C26 120.0 . . ?
C24 C25 C26 119(3) 2 . ?
C26 C25 C25 158.4(8) . 2 ?
C26 C25 H25 117.7 . . ?
C25 C24 C25 72(3) 2 . ?
C25 C24 C24 33.5(15) . 2 ?
C25 C24 C24 41.1(11) 2 2 ?
C25 C24 H24 121.1 . . ?
C25 C24 H24 53.7 2 . ?
C25 C24 C23 120.0 . . ?
C25 C24 C23 157.0(16) 2 . ?
C24 C24 H24 94.7 2 . ?
C23 C24 C24 140.2(10) . 2 ?
C23 C24 H24 118.9 . . ?
C24 C23 H23 118.2 . . ?
C28 C23 C24 120.0 . . ?
C28 C23 H23 121.8 . . ?
C23 C28 H28 131.6 . . ?
C23 C28 C27 120.0 . . ?
C27 C28 H28 107.8 . . ?
C28 C27 H27 121.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 119.0 . . ?
C25 C26 H26 121.8 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 118.2 . . ?

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
Ag1 C1 N1 Fe1 14(3) 6_566 . . . ?
C5 C6 C7 C8 -3.2(6) . . . . ?
C5 C6 C7 C10 173.8(4) . . . . ?
C6 C5 N5 C9 3.1(6) . . . . ?
C6 C5 N5 Fe1 -170.1(3) . . . . ?
C6 C7 C8 C9 2.8(6) . . . . ?
C6 C7 C10 N6 -23.6(6) . . . . ?
C6 C7 C10 O1 159.0(4) . . . . ?
C7 C8 C9 N5 0.5(7) . . . . ?
C7 C10 N6 N7 -176.1(4) . . . . ?
C7 C10 O1 C11 177.0(3) . . . . ?
C8 C7 C10 N6 153.3(4) . . . . ?
C8 C7 C10 O1 -24.2(5) . . . . ?
C8 C9 N5 C5 -3.5(6) . . . . ?
C8 C9 N5 Fe1 169.8(3) . . . . ?
C10 C7 C8 C9 -174.1(4) . . . . ?
C10 N6 N7 C11 -1.6(5) . . . . ?
C11 C12 C13 C14 -177.9(4) . . . . ?
C11 C12 C16 C15 178.5(4) . . . . ?
C12 C11 N7 N6 178.6(4) . . . . ?
C12 C11 O1 C10 -178.0(3) . . . . ?
C12 C13 C14 N8 -1.5(7) . . . . ?
C13 C12 C16 C15 -2.7(6) . . . . ?
C13 C14 N8 C15 -0.8(6) . . . . ?
C13 C14 N8 Fe1 174.3(3) . . . 8_455 ?
C16 C12 C13 C14 3.2(6) . . . . ?
C16 C15 N8 C14 1.4(6) . . . . ?
C16 C15 N8 Fe1 -173.8(3) . . . 8_455 ?
N5 C5 C6 C7 0.2(6) . . . . ?
N6 C10 O1 C11 -0.8(4) . . . . ?
N7 C11 C12 C13 -18.6(6) . . . . ?
N7 C11 C12 C16 160.2(4) . . . . ?
N7 C11 O1 C10 -0.3(4) . . . . ?
N8 C15 C16 C12 0.4(7) . . . . ?
O1 C10 N6 N7 1.5(5) . . . . ?
O1 C11 C12 C13 158.8(4) . . . . ?
O1 C11 C12 C16 -22.4(5) . . . . ?
O1 C11 N7 N6 1.1(5) . . . . ?
C17 C18 C19 C20 1.9(13) . . . . ?
C18 C17 C22 C21 1.6(13) . . . . ?
C18 C19 C20 C21 -0.4(14) . . . . ?
C19 C20 C21 C22 -0.6(14) . . . . ?
C20 C21 C22 C17 0.0(14) . . . . ?
C22 C17 C18 C19 -2.6(13) . . . . ?
C25 C25 C24 C24 -20.8(11) 2 . . 2 ?
C25 C25 C24 C23 -158.1(8) 2 . . . ?
C25 C25 C26 C27 48(4) 2 . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C25 C24 C23 C28 -115(5) 2 . . . ?
C24 C25 C24 C25 20.8(11) 2 . . 2 ?
C24 C25 C24 C23 -137.3(8) 2 . . . ?
C24 C25 C26 C27 131.8(18) 2 . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C24 C23 C28 -35.8(19) 2 . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C23 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C26 C25 C24 C25 158.1(8) . . . 2 ?
C26 C25 C24 C24 137.3(8) . . . 2 ?
C26 C25 C24 C23 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_1-naph-188K
_database_code_depnum_ccdc_archive 'CCDC 1913110'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H32 Ag8 Fe4 N32 O4, 6(C10 H8)'
_chemical_formula_sum            'C124 H80 Ag8 Fe4 N32 O4'
_chemical_formula_weight         3168.56
_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'
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'
Fe Fe 0.3463 0.8444 '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'

_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                   27.8418(18)
_cell_length_b                   17.5236(14)
_cell_length_c                   13.7996(9)
_cell_angle_alpha                67.033(2)
_cell_angle_beta                 76.138(2)
_cell_angle_gamma                87.708(3)
_cell_volume                     6007.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0994 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.6649.
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    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1655
_diffrn_reflns_av_unetI/netI     0.1540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            133997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      188.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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                10979
_reflns_number_total             27609
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.481
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         27609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2182
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.023
_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)+(0.0096P)²+61.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1531
_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(N13) = Uanis(C36)
Uanis(N21) = Uanis(C67)
Uanis(C15) = Uanis(C16)
Uanis(C78) = Uanis(C77)
Uanis(C88) = Uanis(C83)
Uanis(C109) = Uanis(C105)
Uanis(C108) = Uanis(C109)
Uanis(C25) = Uanis(C24)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C36(H36), C37(H37), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47),
  C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
 C78(H78), C98(H98), C99(H99), C101(H101), C102(H102), C106(H106), C107(H107),
 C108(H108), C109(H109), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
 C58(H58), C59(H59), C60(H60), C61(H61), C79(H79), C80(H80), C81(H81), C82(H82),
  C84(H84), C85(H85), C86(H86), C87(H87), C89(H89), C90(H90), C91(H91),
 C92(H92), C110(H110), C111(H111), C112(H112), C113(H113), C115(H115),
 C116(H116), C117(H117), C118(H118), C120(H120), C121(H121), C122(H122),
 C123(H123)
;
_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 0.41361(3) -0.23166(7) 0.65811(8) 0.0303(3) Uani 1 1 d . . . . .
Ag2 Ag 0.63920(3) 0.07158(7) 0.39484(9) 0.0334(3) Uani 1 1 d . . . . .
Ag3 Ag 0.64371(3) 0.05939(7) -0.10058(8) 0.0306(3) Uani 1 1 d . . . . .
Ag4 Ag 0.41329(3) -0.23078(7) 0.15922(9) 0.0304(3) Uani 1 1 d . . . . .
Ag5 Ag 0.90685(4) 0.26681(8) 0.66216(10) 0.0414(3) Uani 1 1 d . . . . .
Ag6 Ag 0.90732(4) 0.26620(7) 0.16478(9) 0.0412(3) Uani 1 1 d . . . . .
Ag7 Ag 1.15066(4) 0.56171(8) 0.39205(9) 0.0426(3) Uani 1 1 d . . . . .
Ag8 Ag 1.14719(4) 0.57491(8) 0.88825(11) 0.0485(3) Uani 1 1 d . . . . .
Fe1 Fe 0.28344(5) 0.66094(10) 0.02672(12) 0.0170(4) Uani 1 1 d . . . . .
Fe2 Fe 0.52972(6) -0.08830(11) 0.28016(14) 0.0167(3) Uani 1 1 d . . . . .
Fe3 Fe 0.77559(5) 0.16155(9) 0.53083(11) 0.0150(4) Uani 1 1 d . . . . .
Fe4 Fe 1.02981(6) 0.41145(12) 0.77997(15) 0.0215(4) Uani 1 1 d . . . . .
O1 O 0.1820(2) 1.0584(5) -0.0970(6) 0.0252(19) Uani 1 1 d . . . . .
O2 O 0.3823(2) 0.2598(5) 0.1571(6) 0.0211(18) Uani 1 1 d . . . . .
O3 O 0.6777(2) -0.4373(5) 0.4037(6) 0.0246(19) Uani 1 1 d . . . . .
O4 O 0.8769(3) 0.7629(5) 0.6549(6) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.2337(4) 0.6386(6) -0.0401(8) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.2327(3) 0.6281(6) 0.1670(9) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.3327(3) 0.6865(6) 0.0942(8) 0.022(2) Uani 1 1 d . . . . .
N4 N 0.3343(3) 0.6945(6) -0.1145(7) 0.023(2) Uani 1 1 d . . . . .
N5 N 0.2627(3) 0.7791(6) -0.0147(7) 0.021(2) Uani 1 1 d . . . . .
N6 N 0.2601(3) 1.0881(6) -0.1077(8) 0.026(2) Uani 1 1 d . . . . .
N7 N 0.2344(3) 1.1617(7) -0.1293(8) 0.030(3) Uani 1 1 d . . . . .
N8 N 0.0796(3) 1.3159(7) -0.1884(8) 0.029(3) Uani 1 1 d . . . . .
N9 N 0.4896(3) -0.1462(5) 0.4254(7) 0.020(2) Uani 1 1 d . . . . .
N10 N 0.4926(3) -0.1484(6) 0.2283(7) 0.019(2) Uani 1 1 d . . . . .
N11 N 0.5701(3) -0.0303(6) 0.1346(8) 0.025(2) Uani 1 1 d . . . . .
N12 N 0.5648(3) -0.0253(6) 0.3318(8) 0.023(2) Uani 1 1 d . . . . .
N13 N 0.4819(3) -0.0010(6) 0.2523(7) 0.0188(17) Uani 1 1 d . . . . .
N14 N 0.3280(3) 0.1574(6) 0.1929(7) 0.023(2) Uani 1 1 d . . . . .
N15 N 0.3044(3) 0.2327(6) 0.1637(7) 0.023(2) Uani 1 1 d . . . . .
N16 N 0.3027(3) 0.5427(6) 0.0682(7) 0.020(2) Uani 1 1 d . . . . .
N17 N 0.7235(3) 0.1393(6) 0.4672(7) 0.020(2) Uani 1 1 d . . . . .
N18 N 0.7247(3) 0.1281(6) 0.6711(8) 0.022(2) Uani 1 1 d . . . . .
N19 N 0.8248(3) 0.1879(6) 0.5953(8) 0.025(2) Uani 1 1 d . . . . .
N20 N 0.8259(3) 0.1940(6) 0.3908(8) 0.027(2) Uani 1 1 d . . . . .
N21 N 0.7568(3) -0.7183(7) 0.4879(8) 0.0249(18) Uani 1 1 d . . . . .
N22 N 0.7560(3) -0.4076(6) 0.3915(7) 0.022(2) Uani 1 1 d . . . . .
N23 N 0.7312(3) -0.3349(6) 0.3714(7) 0.022(2) Uani 1 1 d . . . . .
N24 N 0.5786(3) -0.1748(6) 0.3076(7) 0.018(2) Uani 1 1 d . . . . .
N25 N 0.9858(3) 0.3490(7) 0.9364(9) 0.037(3) Uani 1 1 d . . . . .
N26 N 0.9900(3) 0.3465(7) 0.7226(8) 0.032(3) Uani 1 1 d . . . . .
N27 N 1.0743(4) 0.4754(6) 0.6225(9) 0.035(3) Uani 1 1 d . . . . .
N28 N 1.0687(3) 0.4814(7) 0.8304(9) 0.035(3) Uani 1 1 d . . . . .
N29 N 0.9791(3) 0.5048(7) 0.7515(8) 0.032(3) Uani 1 1 d . . . . .
N30 N 0.8232(3) 0.6590(6) 0.6912(8) 0.024(2) Uani 1 1 d . . . . .
N31 N 0.7993(3) 0.7331(6) 0.6639(8) 0.025(2) Uani 1 1 d . . . . .
N32 N 0.7961(3) 1.0422(6) 0.5707(7) 0.022(2) Uani 1 1 d . . . . .
C1 C 0.2025(5) 0.6190(8) -0.0684(12) 0.041(4) Uani 1 1 d . . . . .
C2 C 0.2029(4) 0.6067(9) 0.2477(11) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.3617(4) 0.7134(7) 0.1202(10) 0.027(3) Uani 1 1 d . . . . .
C4 C 0.3631(4) 0.7173(8) -0.1941(10) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.2979(4) 0.8432(7) -0.0584(9) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.3318 0.8307 -0.0720 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2870(4) 0.9248(7) -0.0836(10) 0.027(3) Uani 1 1 d . . . . .
H6 H 0.3129 0.9672 -0.1125 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2383(4) 0.9448(8) -0.0667(8) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.2024(5) 0.8785(9) -0.0204(11) 0.045(4) Uani 1 1 d . . . . .
H8 H 0.1683 0.8892 -0.0045 0.054 Uiso 1 1 calc R . . . .
C9 C 0.2161(4) 0.7977(8) 0.0025(10) 0.034(3) Uani 1 1 d . . . . .
H9 H 0.1910 0.7541 0.0316 0.041 Uiso 1 1 calc R . . . .
C10 C 0.2280(4) 1.0317(9) -0.0900(10) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.1897(4) 1.1408(9) -0.1224(9) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.1506(4) 1.1981(7) -0.1432(10) 0.023(3) Uani 1 1 d . . . . .
C13 C 0.1633(4) 1.2819(8) -0.1829(9) 0.027(3) Uani 1 1 d . . . . .
H13 H 0.1966 1.3002 -0.1944 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1284(4) 1.3386(8) -0.2057(10) 0.026(3) Uani 1 1 d . . . . .
H14 H 0.1383 1.3959 -0.2346 0.031 Uiso 1 1 calc R . . . .
C15 C 0.0677(4) 1.2355(8) -0.1503(9) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.0339 1.2185 -0.1367 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1016(4) 1.1742(8) -0.1289(9) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.0914 1.1173 -0.1051 0.033 Uiso 1 1 calc R . . . .
C32 C 0.4639(4) -0.1790(8) 0.5089(10) 0.028(3) Uani 1 1 d . . . . .
C33 C 0.4666(4) -0.1795(8) 0.1997(10) 0.027(3) Uani 1 1 d . . . . .
C34 C 0.5948(4) 0.0029(8) 0.0499(10) 0.026(3) Uani 1 1 d . . . . .
C35 C 0.5895(4) 0.0113(9) 0.3559(10) 0.033(3) Uani 1 1 d . . . . .
C36 C 0.4323(3) -0.0237(7) 0.2837(8) 0.0188(17) Uani 1 1 d . . . . .
H36 H 0.4217 -0.0808 0.3202 0.023 Uiso 1 1 calc R . . . .
C37 C 0.3972(4) 0.0360(7) 0.2627(9) 0.023(3) Uani 1 1 d . . . . .
H37 H 0.3630 0.0187 0.2854 0.027 Uiso 1 1 calc R . . . .
C38 C 0.4108(4) 0.1180(7) 0.2108(10) 0.025(3) Uani 1 1 d . . . . .
C39 C 0.4621(4) 0.1409(8) 0.1790(9) 0.028(3) Uani 1 1 d . . . . .
H39 H 0.4735 0.1976 0.1409 0.034 Uiso 1 1 calc R . . . .
C40 C 0.4947(4) 0.0811(7) 0.2035(10) 0.026(3) Uani 1 1 d . . . . .
H40 H 0.5288 0.0980 0.1851 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3733(4) 0.1788(8) 0.1860(9) 0.023(3) Uani 1 1 d . . . . .
C42 C 0.3368(4) 0.2901(7) 0.1440(9) 0.021(3) Uani 1 1 d . . . . .
C43 C 0.3281(3) 0.3766(7) 0.1182(9) 0.016(2) Uani 1 1 d . . . . .
C44 C 0.2796(4) 0.3995(7) 0.1225(9) 0.022(3) Uani 1 1 d . . . . .
H44 H 0.2537 0.3586 0.1425 0.026 Uiso 1 1 calc R . . . .
C45 C 0.2692(4) 0.4793(8) 0.0985(9) 0.021(3) Uani 1 1 d . . . . .
H45 H 0.2354 0.4921 0.1032 0.025 Uiso 1 1 calc R . . . .
C46 C 0.3506(3) 0.5205(7) 0.0643(9) 0.022(3) Uani 1 1 d . . . . .
H46 H 0.3758 0.5627 0.0440 0.027 Uiso 1 1 calc R . . . .
C47 C 0.3643(3) 0.4390(7) 0.0886(9) 0.020(2) Uani 1 1 d . . . . .
H47 H 0.3980 0.4263 0.0849 0.024 Uiso 1 1 calc R . . . .
C63 C 0.6934(4) 0.1208(8) 0.4361(10) 0.028(3) Uani 1 1 d . . . . .
C64 C 0.6948(4) 0.1067(8) 0.7526(10) 0.029(3) Uani 1 1 d . . . . .
C65 C 0.8538(4) 0.2112(7) 0.6255(10) 0.030(3) Uani 1 1 d . . . . .
C66 C 0.8554(4) 0.2157(8) 0.3116(11) 0.033(3) Uani 1 1 d . . . . .
C67 C 0.7921(3) -0.6564(8) 0.4446(9) 0.0249(18) Uani 1 1 d . . . . .
H67 H 0.8258 -0.6699 0.4315 0.030 Uiso 1 1 calc R . . . .
C68 C 0.7819(4) -0.5745(7) 0.4182(10) 0.027(3) Uani 1 1 d . . . . .
H68 H 0.8081 -0.5328 0.3861 0.033 Uiso 1 1 calc R . . . .
C69 C 0.7327(3) -0.5526(7) 0.4385(9) 0.018(2) Uani 1 1 d . . . . .
C70 C 0.6962(4) -0.6145(7) 0.4793(10) 0.026(3) Uani 1 1 d . . . . .
H70 H 0.6623 -0.6020 0.4911 0.031 Uiso 1 1 calc R . . . .
C71 C 0.7091(4) -0.6956(8) 0.5032(10) 0.029(3) Uani 1 1 d . . . . .
H71 H 0.6832 -0.7379 0.5320 0.035 Uiso 1 1 calc R . . . .
C72 C 0.7229(4) -0.4667(8) 0.4114(9) 0.023(3) Uani 1 1 d . . . . .
C73 C 0.6863(4) -0.3547(7) 0.3759(9) 0.022(3) Uani 1 1 d . . . . .
C74 C 0.6470(3) -0.2957(7) 0.3551(8) 0.016(3) Uani 1 1 d . . . . .
C75 C 0.6610(4) -0.2126(8) 0.3149(9) 0.025(3) Uani 1 1 d . . . . .
H75 H 0.6945 -0.1952 0.3031 0.030 Uiso 1 1 calc R . . . .
C76 C 0.6260(4) -0.1546(7) 0.2917(9) 0.020(3) Uani 1 1 d . . . . .
H76 H 0.6364 -0.0975 0.2629 0.024 Uiso 1 1 calc R . . . .
C77 C 0.5651(4) -0.2575(7) 0.3476(8) 0.0191(19) Uani 1 1 d . . . . .
H77 H 0.5313 -0.2732 0.3596 0.023 Uiso 1 1 calc R . . . .
C78 C 0.5977(3) -0.3193(7) 0.3715(9) 0.0191(19) Uani 1 1 d . . . . .
H78 H 0.5868 -0.3761 0.3982 0.023 Uiso 1 1 calc R . . . .
C94 C 0.9588(5) 0.3166(9) 1.0210(11) 0.042(4) Uani 1 1 d . . . . .
C95 C 0.9615(4) 0.3160(8) 0.6992(11) 0.035(3) Uani 1 1 d . . . . .
C96 C 1.1002(5) 0.5085(9) 0.5371(11) 0.038(4) Uani 1 1 d . . . . .
C97 C 1.0954(5) 0.5171(8) 0.8534(12) 0.040(4) Uani 1 1 d . . . . .
C98 C 0.9293(4) 0.4824(8) 0.7815(10) 0.034(3) Uani 1 1 d . . . . .
H98 H 0.9195 0.4249 0.8179 0.041 Uiso 1 1 calc R . . . .
C99 C 0.8930(4) 0.5375(8) 0.7623(10) 0.032(3) Uani 1 1 d . . . . .
H99 H 0.8590 0.5187 0.7854 0.038 Uiso 1 1 calc R . . . .
C100 C 0.9071(4) 0.6221(8) 0.7078(9) 0.025(3) Uani 1 1 d . . . . .
C101 C 0.9562(4) 0.6462(8) 0.6779(11) 0.032(3) Uani 1 1 d . . . . .
H101 H 0.9668 0.7034 0.6425 0.039 Uiso 1 1 calc R . . . .
C102 C 0.9910(4) 0.5854(10) 0.7001(12) 0.049(4) Uani 1 1 d . . . . .
H102 H 1.0252 0.6031 0.6768 0.059 Uiso 1 1 calc R . . . .
C103 C 0.8678(4) 0.6785(8) 0.6861(9) 0.024(3) Uani 1 1 d . . . . .
C104 C 0.8315(4) 0.7917(8) 0.6447(9) 0.025(3) Uani 1 1 d . . . . .
C105 C 0.8222(4) 0.8794(8) 0.6172(9) 0.0230(16) Uani 1 1 d . . . . .
C106 C 0.7732(4) 0.8996(8) 0.6235(9) 0.022(3) Uani 1 1 d . . . . .
H106 H 0.7480 0.8577 0.6429 0.027 Uiso 1 1 calc R . . . .
C107 C 0.7613(4) 0.9818(7) 0.6010(9) 0.022(3) Uani 1 1 d . . . . .
H107 H 0.7276 0.9950 0.6075 0.027 Uiso 1 1 calc R . . . .
C108 C 0.8439(4) 1.0208(8) 0.5643(9) 0.0230(16) Uani 1 1 d . . . . .
H108 H 0.8687 1.0641 0.5415 0.028 Uiso 1 1 calc R . . . .
C109 C 0.8588(4) 0.9422(7) 0.5881(9) 0.0230(16) Uani 1 1 d . . . . .
H109 H 0.8926 0.9304 0.5851 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2186(5) 1.1463(10) -0.3708(10) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.2420 1.1890 -0.3826 0.054 Uiso 1 1 calc R . . . .
C18 C 0.2325(5) 1.0660(10) -0.3452(10) 0.046(4) Uani 1 1 d . . . . .
H18 H 0.2655 1.0537 -0.3395 0.055 Uiso 1 1 calc R . . . .
C19 C 0.1988(6) 1.0019(11) -0.3275(12) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.2090 0.9467 -0.3116 0.065 Uiso 1 1 calc R . . . .
C20 C 0.1509(5) 1.0200(10) -0.3336(11) 0.043(4) Uani 1 1 d . . . . .
H20 H 0.1276 0.9762 -0.3188 0.052 Uiso 1 1 calc R . . . .
C21 C 0.1354(5) 1.1002(9) -0.3608(11) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.0870(5) 1.1229(11) -0.3722(10) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.0634 1.0805 -0.3601 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0724(5) 1.2023(12) -0.3997(12) 0.058(5) Uani 1 1 d . . . . .
H23 H 0.0397 1.2150 -0.4081 0.069 Uiso 1 1 calc R . . . .
C24 C 0.1061(6) 1.2630(10) -0.4149(11) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.0959 1.3181 -0.4313 0.058 Uiso 1 1 calc R . . . .
C25 C 0.1537(5) 1.2479(9) -0.4076(10) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.1761 1.2924 -0.4213 0.058 Uiso 1 1 calc R . . . .
C26 C 0.1700(5) 1.1655(9) -0.3795(11) 0.039(3) Uani 1 1 d . . . . .
C27 C 0.0342(6) 0.9673(12) -0.1056(13) 0.070(6) Uani 1 1 d . . . . .
H27 H 0.0379 0.9803 -0.1806 0.083 Uiso 1 1 calc R . . . .
C28 C 0.0598(6) 0.9041(13) -0.0485(17) 0.077(6) Uani 1 1 d . . . . .
H28 H 0.0814 0.8755 -0.0855 0.092 Uiso 1 1 calc R . . . .
C29 C -0.0550(6) 1.1186(11) -0.0596(18) 0.079(6) Uani 1 1 d . . . . .
H29 H -0.0729 1.1623 -0.0985 0.094 Uiso 1 1 calc R . . . .
C30 C -0.0241(6) 1.0772(11) -0.1097(13) 0.060(5) Uani 1 1 d . . . . .
H30 H -0.0206 1.0928 -0.1852 0.072 Uiso 1 1 calc R . . . .
C31 C 0.0029(5) 1.0128(10) -0.0567(10) 0.039(4) Uani 1 1 d . . . . .
C48 C 0.3202(4) 0.2473(9) 0.4063(9) 0.039(4) Uani 1 1 d . . . . .
H48 H 0.2872 0.2339 0.4077 0.047 Uiso 1 1 calc R . . . .
C49 C 0.3522(5) 0.1851(9) 0.4292(10) 0.044(4) Uani 1 1 d . . . . .
H49 H 0.3415 0.1293 0.4476 0.053 Uiso 1 1 calc R . . . .
C50 C 0.4017(5) 0.2056(9) 0.4252(10) 0.041(4) Uani 1 1 d . . . . .
H50 H 0.4244 0.1631 0.4419 0.050 Uiso 1 1 calc R . . . .
C51 C 0.4166(5) 0.2851(9) 0.3976(10) 0.039(4) Uani 1 1 d . . . . .
H51 H 0.4501 0.2978 0.3933 0.046 Uiso 1 1 calc R . . . .
C52 C 0.3839(4) 0.3509(9) 0.3748(9) 0.032(4) Uani 1 1 d . . . . .
C53 C 0.3971(5) 0.4321(9) 0.3540(11) 0.043(4) Uani 1 1 d . . . . .
H53 H 0.4298 0.4452 0.3546 0.051 Uiso 1 1 calc R . . . .
C54 C 0.3654(5) 0.4931(10) 0.3329(10) 0.041(4) Uani 1 1 d . . . . .
H54 H 0.3758 0.5486 0.3164 0.049 Uiso 1 1 calc R . . . .
C55 C 0.3173(5) 0.4734(9) 0.3355(11) 0.047(4) Uani 1 1 d . . . . .
H55 H 0.2951 0.5165 0.3193 0.057 Uiso 1 1 calc R . . . .
C56 C 0.3013(4) 0.3961(10) 0.3598(10) 0.042(4) Uani 1 1 d . . . . .
H56 H 0.2677 0.3848 0.3631 0.051 Uiso 1 1 calc R . . . .
C57 C 0.3341(4) 0.3295(8) 0.3810(9) 0.026(3) Uani 1 1 d . . . . .
C58 C 0.4995(5) 0.4310(12) 0.1391(13) 0.062(5) Uani 1 1 d . . . . .
H58 H 0.4910 0.4323 0.2093 0.075 Uiso 1 1 calc R . . . .
C59 C 0.5176(5) 0.3600(11) 0.1279(13) 0.057(5) Uani 1 1 d . . . . .
H59 H 0.5213 0.3128 0.1895 0.069 Uiso 1 1 calc R . . . .
C60 C 0.5308(5) 0.3584(11) 0.0236(15) 0.058(5) Uani 1 1 d . . . . .
H60 H 0.5431 0.3099 0.0139 0.070 Uiso 1 1 calc R . . . .
C61 C 0.5259(5) 0.4253(11) -0.0606(13) 0.051(4) Uani 1 1 d . . . . .
H61 H 0.5355 0.4234 -0.1304 0.061 Uiso 1 1 calc R . . . .
C62 C 0.4931(4) 0.4996(10) 0.0530(10) 0.035(3) Uani 1 1 d . . . . .
C79 C 0.7170(5) -0.3534(10) 0.1306(10) 0.047(4) Uani 1 1 d . . . . .
H79 H 0.7402 -0.3112 0.1209 0.056 Uiso 1 1 calc R . . . .
C80 C 0.7308(5) -0.4326(11) 0.1546(11) 0.054(4) Uani 1 1 d . . . . .
H80 H 0.7640 -0.4449 0.1587 0.065 Uiso 1 1 calc R . . . .
C81 C 0.6965(5) -0.4967(10) 0.1735(10) 0.043(4) Uani 1 1 d . . . . .
H81 H 0.7065 -0.5519 0.1908 0.052 Uiso 1 1 calc R . . . .
C82 C 0.6494(5) -0.4798(8) 0.1671(10) 0.037(4) Uani 1 1 d . . . . .
H82 H 0.6265 -0.5234 0.1800 0.045 Uiso 1 1 calc R . . . .
C83 C 0.6335(4) -0.3961(9) 0.1408(10) 0.032(2) Uani 1 1 d . . . . .
C84 C 0.5859(4) -0.3760(9) 0.1261(11) 0.040(4) Uani 1 1 d . . . . .
H84 H 0.5629 -0.4180 0.1342 0.048 Uiso 1 1 calc R . . . .
C85 C 0.5727(5) -0.2968(11) 0.1003(12) 0.051(4) Uani 1 1 d . . . . .
H85 H 0.5398 -0.2846 0.0933 0.061 Uiso 1 1 calc R . . . .
C86 C 0.6058(6) -0.2316(11) 0.0836(12) 0.054(4) Uani 1 1 d . . . . .
H86 H 0.5955 -0.1765 0.0668 0.065 Uiso 1 1 calc R . . . .
C87 C 0.6526(5) -0.2498(9) 0.0920(10) 0.044(4) Uani 1 1 d . . . . .
H87 H 0.6756 -0.2063 0.0792 0.053 Uiso 1 1 calc R . . . .
C88 C 0.6687(4) -0.3333(9) 0.1199(10) 0.032(2) Uani 1 1 d . . . . .
C89 C 0.5365(5) -0.5334(10) 0.3910(14) 0.054(4) Uani 1 1 d . . . . .
H89 H 0.5417 -0.5187 0.3152 0.064 Uiso 1 1 calc R . . . .
C90 C 0.5597(5) -0.5961(9) 0.4494(13) 0.050(4) Uani 1 1 d . . . . .
H90 H 0.5819 -0.6248 0.4134 0.060 Uiso 1 1 calc R . . . .
C91 C 0.4474(5) -0.3786(10) 0.4378(13) 0.053(4) Uani 1 1 d . . . . .
H91 H 0.4304 -0.3337 0.3980 0.064 Uiso 1 1 calc R . . . .
C92 C 0.4787(5) -0.4194(10) 0.3881(13) 0.055(5) Uani 1 1 d . . . . .
H92 H 0.4843 -0.4005 0.3116 0.065 Uiso 1 1 calc R . . . .
C93 C 0.5042(5) -0.4889(10) 0.4417(10) 0.044(4) Uani 1 1 d . . . . .
C110 C 0.8147(5) 0.7457(11) 0.9062(11) 0.053(5) Uani 1 1 d . . . . .
H110 H 0.7819 0.7315 0.9078 0.064 Uiso 1 1 calc R . . . .
C111 C 0.8488(6) 0.6865(11) 0.9272(11) 0.054(4) Uani 1 1 d . . . . .
H111 H 0.8388 0.6306 0.9445 0.065 Uiso 1 1 calc R . . . .
C112 C 0.8972(6) 0.7045(11) 0.9243(12) 0.055(4) Uani 1 1 d . . . . .
H112 H 0.9196 0.6616 0.9397 0.066 Uiso 1 1 calc R . . . .
C113 C 0.9124(5) 0.7851(11) 0.8989(10) 0.043(4) Uani 1 1 d . . . . .
H113 H 0.9457 0.7982 0.8959 0.052 Uiso 1 1 calc R . . . .
C114 C 0.8794(4) 0.8476(8) 0.8775(9) 0.033(3) Uani 1 1 d . . . . .
C115 C 0.8922(5) 0.9324(10) 0.8549(10) 0.045(4) Uani 1 1 d . . . . .
H115 H 0.9249 0.9466 0.8540 0.054 Uiso 1 1 calc R . . . .
C116 C 0.8596(6) 0.9935(11) 0.8347(12) 0.059(5) Uani 1 1 d . . . . .
H116 H 0.8698 1.0490 0.8193 0.071 Uiso 1 1 calc R . . . .
C117 C 0.8102(6) 0.9733(12) 0.8367(11) 0.055(5) Uani 1 1 d . . . . .
H117 H 0.7872 1.0153 0.8214 0.066 Uiso 1 1 calc R . . . .
C118 C 0.7966(5) 0.8931(11) 0.8611(10) 0.046(4) Uani 1 1 d . . . . .
H118 H 0.7634 0.8798 0.8640 0.055 Uiso 1 1 calc R . . . .
C119 C 0.8299(4) 0.8279(10) 0.8824(10) 0.041(4) Uani 1 1 d . . . . .
C120 C 0.9695(5) 1.0734(12) 0.5596(14) 0.058(5) Uani 1 1 d . . . . .
H120 H 0.9572 1.0753 0.6290 0.069 Uiso 1 1 calc R . . . .
C121 C 0.9653(5) 1.1388(11) 0.4725(17) 0.070(5) Uani 1 1 d . . . . .
H121 H 0.9516 1.1872 0.4804 0.084 Uiso 1 1 calc R . . . .
C122 C 0.9809(5) 1.1376(12) 0.3694(16) 0.068(5) Uani 1 1 d . . . . .
H122 H 0.9765 1.1839 0.3075 0.082 Uiso 1 1 calc R . . . .
C123 C 0.9977(5) 0.9301(12) 0.6416(14) 0.061(5) Uani 1 1 d . . . . .
H123 H 0.9863 0.9293 0.7126 0.073 Uiso 1 1 calc R . . . .
C124 C 0.9914(5) 1.0015(12) 0.5535(12) 0.049(4) 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 Ag2 3.0250(15) 2_656 ?
Ag1 C4 2.059(12) 1_546 ?
Ag1 C32 2.071(11) . ?
Ag2 Ag1 3.0250(15) 2_656 ?
Ag2 C35 2.059(13) . ?
Ag2 C63 2.060(11) . ?
Ag3 Ag4 3.2452(15) 2_655 ?
Ag3 C34 2.072(12) . ?
Ag3 C64 2.053(12) 1_554 ?
Ag4 Ag3 3.2451(15) 2_655 ?
Ag4 C3 2.050(12) 1_545 ?
Ag4 C33 2.054(12) . ?
Ag5 Ag7 3.2539(16) 2_766 ?
Ag5 C65 2.059(13) . ?
Ag5 C95 2.036(13) . ?
Ag6 Ag8 3.0324(17) 2_766 ?
Ag6 C66 2.068(13) . ?
Ag6 C94 2.036(13) 1_554 ?
Ag7 Ag5 3.2539(16) 2_766 ?
Ag7 C2 2.045(14) 1_655 ?
Ag7 C96 2.038(13) . ?
Ag8 Ag6 3.0325(17) 2_766 ?
Ag8 C1 2.054(14) 1_656 ?
Ag8 C97 2.040(14) . ?
Fe1 N1 1.963(11) . ?
Fe1 N2 1.990(11) . ?
Fe1 N3 1.984(10) . ?
Fe1 N4 2.000(9) . ?
Fe1 N5 2.022(10) . ?
Fe1 N16 2.010(9) . ?
Fe2 N9 1.930(9) . ?
Fe2 N10 1.929(9) . ?
Fe2 N11 1.936(10) . ?
Fe2 N12 1.928(10) . ?
Fe2 N13 1.971(9) . ?
Fe2 N24 1.982(9) . ?
Fe3 N17 1.987(9) . ?
Fe3 N18 1.992(9) . ?
Fe3 N19 1.958(10) . ?
Fe3 N20 1.981(10) . ?
Fe3 N21 2.037(10) 1_565 ?
Fe3 N32 2.039(10) 1_545 ?
Fe4 N8 2.110(10) 1_646 ?
Fe4 N25 2.087(11) . ?
Fe4 N26 2.091(11) . ?
Fe4 N27 2.106(12) . ?
Fe4 N28 2.071(12) . ?
Fe4 N29 2.099(11) . ?
O1 C10 1.360(13) . ?
O1 C11 1.359(15) . ?
O2 C41 1.332(13) . ?
O2 C42 1.379(12) . ?
O3 C72 1.352(12) . ?
O3 C73 1.360(13) . ?
O4 C103 1.385(14) . ?
O4 C104 1.361(13) . ?
N1 C1 1.149(15) . ?
N2 C2 1.152(14) . ?
N3 C3 1.142(13) . ?
N4 C4 1.127(13) . ?
N5 C5 1.367(13) . ?
N5 C9 1.312(14) . ?
N6 N7 1.411(13) . ?
N6 C10 1.269(15) . ?
N7 C11 1.283(13) . ?
N8 Fe4 2.110(10) 1_464 ?
N8 C14 1.370(13) . ?
N8 C15 1.321(15) . ?
N9 C32 1.137(12) . ?
N10 C33 1.145(13) . ?
N11 C34 1.138(13) . ?
N12 C35 1.141(14) . ?
N13 C36 1.367(12) . ?
N13 C40 1.349(14) . ?
N14 N15 1.405(12) . ?
N14 C41 1.303(13) . ?
N15 C42 1.280(13) . ?
N16 C45 1.348(14) . ?
N16 C46 1.369(12) . ?
N17 C63 1.138(13) . ?
N18 C64 1.160(13) . ?
N19 C65 1.147(14) . ?
N20 C66 1.134(14) . ?
N21 Fe3 2.037(10) 1_545 ?
N21 C67 1.341(14) . ?
N21 C71 1.361(12) . ?
N22 N23 1.386(12) . ?
N22 C72 1.315(14) . ?
N23 C73 1.292(13) . ?
N24 C76 1.324(12) . ?
N24 C77 1.365(13) . ?
N25 C94 1.160(15) . ?
N26 C95 1.145(14) . ?
N27 C96 1.155(15) . ?
N28 C97 1.163(15) . ?
N29 C98 1.374(13) . ?
N29 C102 1.322(17) . ?
N30 N31 1.393(13) . ?
N30 C103 1.280(13) . ?
N31 C104 1.295(14) . ?
N32 Fe3 2.039(10) 1_565 ?
N32 C107 1.332(13) . ?
N32 C108 1.359(13) . ?
C1 Ag8 2.054(14) 1_454 ?
C2 Ag7 2.045(14) 1_455 ?
C3 Ag4 2.050(12) 1_565 ?
C4 Ag1 2.059(12) 1_564 ?
C5 H5 0.9500 . ?
C5 C6 1.374(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(14) . ?
C7 C8 1.402(17) . ?
C7 C10 1.461(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(18) . ?
C9 H9 0.9500 . ?
C11 C12 1.456(16) . ?
C12 C13 1.379(16) . ?
C12 C16 1.388(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.391(16) . ?
C16 H16 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.397(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.353(15) . ?
C38 C39 1.414(14) . ?
C38 C41 1.462(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.352(16) . ?
C40 H40 0.9500 . ?
C42 C43 1.441(15) . ?
C43 C44 1.386(13) . ?
C43 C47 1.386(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.343(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.393(15) . ?
C47 H47 0.9500 . ?
C64 Ag3 2.054(12) 1_556 ?
C67 H67 0.9500 . ?
C67 C68 1.372(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(13) . ?
C69 C70 1.367(14) . ?
C69 C72 1.434(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(16) . ?
C71 H71 0.9500 . ?
C73 C74 1.476(14) . ?
C74 C75 1.376(16) . ?
C74 C78 1.390(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.378(15) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.374(15) . ?
C78 H78 0.9500 . ?
C94 Ag6 2.036(13) 1_556 ?
C98 H98 0.9500 . ?
C98 C99 1.371(16) . ?
C99 H99 0.9500 . ?
C99 C100 1.398(16) . ?
C100 C101 1.362(14) . ?
C100 C103 1.450(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.406(18) . ?
C102 H102 0.9500 . ?
C104 C105 1.460(17) . ?
C105 C106 1.385(14) . ?
C105 C109 1.401(15) . ?
C106 H106 0.9500 . ?
C106 C107 1.393(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.358(16) . ?
C109 H109 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.376(19) . ?
C17 C26 1.402(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.40(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 C22 1.417(18) . ?
C21 C26 1.430(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.36(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.359(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.428(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C27 C31 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(2) 2_575 ?
C29 C28 1.36(2) 2_575 ?
C29 H29 0.9500 . ?
C29 C30 1.34(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(2) . ?
C31 C31 1.42(3) 2_575 ?
C48 H48 0.9500 . ?
C48 C49 1.367(19) . ?
C48 C57 1.391(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.348(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.424(17) . ?
C52 C53 1.384(17) . ?
C52 C57 1.424(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.346(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.330(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.435(18) . ?
C58 H58 0.9500 . ?
C58 C59 1.38(2) . ?
C58 C62 1.36(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.41(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.32(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.43(2) 2_665 ?
C62 C61 1.43(2) 2_665 ?
C62 C62 1.42(2) 2_665 ?
C79 H79 0.9500 . ?
C79 C80 1.36(2) . ?
C79 C88 1.404(17) . ?
C80 H80 0.9500 . ?
C80 C81 1.41(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.348(17) . ?
C82 H82 0.9500 . ?
C82 C83 1.447(19) . ?
C83 C84 1.399(17) . ?
C83 C88 1.399(17) . ?
C84 H84 0.9500 . ?
C84 C85 1.350(19) . ?
C85 H85 0.9500 . ?
C85 C86 1.41(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.351(18) . ?
C87 H87 0.9500 . ?
C87 C88 1.442(19) . ?
C89 H89 0.9500 . ?
C89 C90 1.33(2) . ?
C89 C93 1.403(19) . ?
C90 H90 0.9500 . ?
C90 C91 1.41(2) 2_646 ?
C91 C90 1.41(2) 2_646 ?
C91 H91 0.9500 . ?
C91 C92 1.34(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.42(2) . ?
C93 C93 1.46(2) 2_646 ?
C110 H110 0.9500 . ?
C110 C111 1.37(2) . ?
C110 C119 1.41(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.38(2) . ?
C112 H112 0.9500 . ?
C112 C113 1.38(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.390(18) . ?
C114 C115 1.435(18) . ?
C114 C119 1.414(16) . ?
C115 H115 0.9500 . ?
C115 C116 1.36(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.42(2) . ?
C117 H117 0.9500 . ?
C117 C118 1.36(2) . ?
C118 H118 0.9500 . ?
C118 C119 1.42(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.32(2) . ?
C120 C124 1.40(2) . ?
C121 H121 0.9500 . ?
C121 C122 1.39(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.35(2) 2_776 ?
C123 C122 1.35(2) 2_776 ?
C123 H123 0.9500 . ?
C123 C124 1.40(2) . ?
C124 C124 1.46(3) 2_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ag1 Ag2 90.2(3) 1_546 2_656 ?
C4 Ag1 C32 179.3(5) 1_546 . ?
C32 Ag1 Ag2 89.1(3) . 2_656 ?
C35 Ag2 Ag1 94.5(4) . 2_656 ?
C35 Ag2 C63 173.8(5) . . ?
C63 Ag2 Ag1 91.7(3) . 2_656 ?
C34 Ag3 Ag4 93.2(3) . 2_655 ?
C64 Ag3 Ag4 91.3(3) 1_554 2_655 ?
C64 Ag3 C34 175.5(5) 1_554 . ?
C3 Ag4 Ag3 91.5(3) 1_545 2_655 ?
C3 Ag4 C33 177.5(5) 1_545 . ?
C33 Ag4 Ag3 91.0(3) . 2_655 ?
C65 Ag5 Ag7 91.3(3) . 2_766 ?
C95 Ag5 Ag7 91.9(4) . 2_766 ?
C95 Ag5 C65 176.7(5) . . ?
C66 Ag6 Ag8 89.0(3) . 2_766 ?
C94 Ag6 Ag8 90.9(4) 1_554 2_766 ?
C94 Ag6 C66 179.4(6) 1_554 . ?
C2 Ag7 Ag5 93.5(4) 1_655 2_766 ?
C96 Ag7 Ag5 90.5(4) . 2_766 ?
C96 Ag7 C2 175.9(6) . 1_655 ?
C1 Ag8 Ag6 95.1(4) 1_656 2_766 ?
C97 Ag8 Ag6 91.8(3) . 2_766 ?
C97 Ag8 C1 173.0(5) . 1_656 ?
N1 Fe1 N2 89.6(4) . . ?
N1 Fe1 N3 178.3(4) . . ?
N1 Fe1 N4 90.4(4) . . ?
N1 Fe1 N5 89.0(4) . . ?
N1 Fe1 N16 90.1(4) . . ?
N2 Fe1 N4 179.7(4) . . ?
N2 Fe1 N5 89.5(4) . . ?
N2 Fe1 N16 89.9(4) . . ?
N3 Fe1 N2 89.9(4) . . ?
N3 Fe1 N4 90.1(4) . . ?
N3 Fe1 N5 89.4(4) . . ?
N3 Fe1 N16 91.5(4) . . ?
N4 Fe1 N5 90.2(4) . . ?
N4 Fe1 N16 90.4(4) . . ?
N16 Fe1 N5 178.9(3) . . ?
N9 Fe2 N11 179.9(5) . . ?
N9 Fe2 N13 90.5(3) . . ?
N9 Fe2 N24 89.9(3) . . ?
N10 Fe2 N9 89.5(4) . . ?
N10 Fe2 N11 90.6(4) . . ?
N10 Fe2 N13 88.7(4) . . ?
N10 Fe2 N24 92.0(4) . . ?
N11 Fe2 N13 89.6(4) . . ?
N11 Fe2 N24 90.0(4) . . ?
N12 Fe2 N9 90.2(4) . . ?
N12 Fe2 N10 177.8(4) . . ?
N12 Fe2 N11 89.7(4) . . ?
N12 Fe2 N13 89.2(4) . . ?
N12 Fe2 N24 90.2(4) . . ?
N13 Fe2 N24 179.2(4) . . ?
N17 Fe3 N18 87.5(4) . . ?
N17 Fe3 N21 89.6(4) . 1_565 ?
N17 Fe3 N32 90.9(4) . 1_545 ?
N18 Fe3 N21 90.8(4) . 1_565 ?
N18 Fe3 N32 90.6(4) . 1_545 ?
N19 Fe3 N17 177.0(4) . . ?
N19 Fe3 N18 91.0(4) . . ?
N19 Fe3 N20 89.5(4) . . ?
N19 Fe3 N21 87.9(4) . 1_565 ?
N19 Fe3 N32 91.7(4) . 1_545 ?
N20 Fe3 N17 91.9(4) . . ?
N20 Fe3 N18 179.4(4) . . ?
N20 Fe3 N21 89.4(4) . 1_565 ?
N20 Fe3 N32 89.1(4) . 1_545 ?
N21 Fe3 N32 178.5(3) 1_565 1_545 ?
N25 Fe4 N8 88.8(4) . 1_646 ?
N25 Fe4 N26 89.5(4) . . ?
N25 Fe4 N27 179.5(5) . . ?
N25 Fe4 N29 90.0(4) . . ?
N26 Fe4 N8 90.3(4) . 1_646 ?
N26 Fe4 N27 90.9(4) . . ?
N26 Fe4 N29 89.4(4) . . ?
N27 Fe4 N8 91.4(4) . 1_646 ?
N28 Fe4 N8 92.0(4) . 1_646 ?
N28 Fe4 N25 92.4(4) . . ?
N28 Fe4 N26 177.0(5) . . ?
N28 Fe4 N27 87.1(4) . . ?
N28 Fe4 N29 88.4(4) . . ?
N29 Fe4 N8 178.7(4) . 1_646 ?
N29 Fe4 N27 89.8(4) . . ?
C11 O1 C10 100.8(9) . . ?
C41 O2 C42 101.7(8) . . ?
C72 O3 C73 102.2(8) . . ?
C104 O4 C103 101.4(9) . . ?
C1 N1 Fe1 172.6(11) . . ?
C2 N2 Fe1 177.6(11) . . ?
C3 N3 Fe1 169.1(10) . . ?
C4 N4 Fe1 176.5(10) . . ?
C5 N5 Fe1 119.7(7) . . ?
C9 N5 Fe1 122.8(8) . . ?
C9 N5 C5 117.4(10) . . ?
C10 N6 N7 105.2(9) . . ?
C11 N7 N6 105.9(10) . . ?
C14 N8 Fe4 117.4(8) . 1_464 ?
C15 N8 Fe4 125.8(8) . 1_464 ?
C15 N8 C14 116.7(11) . . ?
C32 N9 Fe2 176.5(9) . . ?
C33 N10 Fe2 173.0(9) . . ?
C34 N11 Fe2 178.4(10) . . ?
C35 N12 Fe2 173.6(9) . . ?
C36 N13 Fe2 119.0(7) . . ?
C40 N13 Fe2 124.2(7) . . ?
C40 N13 C36 116.8(9) . . ?
C41 N14 N15 104.4(9) . . ?
C42 N15 N14 106.9(8) . . ?
C45 N16 Fe1 121.9(7) . . ?
C45 N16 C46 114.8(10) . . ?
C46 N16 Fe1 123.2(7) . . ?
C63 N17 Fe3 175.1(10) . . ?
C64 N18 Fe3 178.2(10) . . ?
C65 N19 Fe3 173.2(10) . . ?
C66 N20 Fe3 176.7(10) . . ?
C67 N21 Fe3 120.2(7) . 1_545 ?
C67 N21 C71 116.2(11) . . ?
C71 N21 Fe3 123.5(9) . 1_545 ?
C72 N22 N23 106.4(8) . . ?
C73 N23 N22 105.9(9) . . ?
C76 N24 Fe2 120.8(7) . . ?
C76 N24 C77 116.8(9) . . ?
C77 N24 Fe2 122.3(7) . . ?
C94 N25 Fe4 175.7(11) . . ?
C95 N26 Fe4 168.7(10) . . ?
C96 N27 Fe4 177.4(11) . . ?
C97 N28 Fe4 171.9(10) . . ?
C98 N29 Fe4 119.0(8) . . ?
C102 N29 Fe4 125.2(8) . . ?
C102 N29 C98 115.7(11) . . ?
C103 N30 N31 105.8(9) . . ?
C104 N31 N30 107.2(9) . . ?
C107 N32 Fe3 118.9(7) . 1_565 ?
C107 N32 C108 117.6(11) . . ?
C108 N32 Fe3 123.5(8) . 1_565 ?
N1 C1 Ag8 175.7(12) . 1_454 ?
N2 C2 Ag7 176.7(12) . 1_455 ?
N3 C3 Ag4 176.3(11) . 1_565 ?
N4 C4 Ag1 175.4(11) . 1_564 ?
N5 C5 H5 118.3 . . ?
N5 C5 C6 123.4(10) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(10) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 116.8(12) . . ?
C6 C7 C10 118.0(10) . . ?
C8 C7 C10 125.0(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(12) . . ?
C9 C8 H8 119.7 . . ?
N5 C9 C8 122.3(12) . . ?
N5 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
O1 C10 C7 120.8(11) . . ?
N6 C10 O1 114.6(11) . . ?
N6 C10 C7 124.5(10) . . ?
O1 C11 C12 121.7(10) . . ?
N7 C11 O1 113.5(11) . . ?
N7 C11 C12 124.8(12) . . ?
C13 C12 C11 117.8(10) . . ?
C13 C12 C16 117.8(11) . . ?
C16 C12 C11 124.3(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(11) . . ?
C14 C13 H13 119.7 . . ?
N8 C14 H14 118.8 . . ?
C13 C14 N8 122.4(12) . . ?
C13 C14 H14 118.8 . . ?
N8 C15 H15 117.9 . . ?
N8 C15 C16 124.1(11) . . ?
C16 C15 H15 117.9 . . ?
C12 C16 C15 118.3(11) . . ?
C12 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N9 C32 Ag1 175.7(10) . . ?
N10 C33 Ag4 173.3(10) . . ?
N11 C34 Ag3 176.2(10) . . ?
N12 C35 Ag2 174.9(11) . . ?
N13 C36 H36 119.6 . . ?
N13 C36 C37 120.9(10) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.5(10) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 117.2(10) . . ?
C37 C38 C41 120.2(10) . . ?
C39 C38 C41 122.5(11) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(11) . . ?
C40 C39 H39 120.4 . . ?
N13 C40 C39 124.3(11) . . ?
N13 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
O2 C41 C38 123.1(9) . . ?
N14 C41 O2 114.5(9) . . ?
N14 C41 C38 122.3(11) . . ?
O2 C42 C43 121.3(9) . . ?
N15 C42 O2 112.5(10) . . ?
N15 C42 C43 126.1(9) . . ?
C44 C43 C42 117.4(9) . . ?
C44 C43 C47 117.4(10) . . ?
C47 C43 C42 125.2(9) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(10) . . ?
C45 C44 H44 119.9 . . ?
N16 C45 H45 117.4 . . ?
C44 C45 N16 125.2(10) . . ?
C44 C45 H45 117.4 . . ?
N16 C46 H46 118.4 . . ?
N16 C46 C47 123.3(10) . . ?
C47 C46 H46 118.4 . . ?
C43 C47 C46 119.1(9) . . ?
C43 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
N17 C63 Ag2 172.3(11) . . ?
N18 C64 Ag3 175.5(10) . 1_556 ?
N19 C65 Ag5 172.6(11) . . ?
N20 C66 Ag6 174.7(11) . . ?
N21 C67 H67 118.5 . . ?
N21 C67 C68 123.0(9) . . ?
C68 C67 H67 118.5 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0(10) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 C72 119.1(10) . . ?
C70 C69 C68 117.7(11) . . ?
C70 C69 C72 123.1(10) . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.2(10) . . ?
C71 C70 H70 120.4 . . ?
N21 C71 C70 123.7(11) . . ?
N21 C71 H71 118.1 . . ?
C70 C71 H71 118.1 . . ?
O3 C72 C69 123.2(10) . . ?
N22 C72 O3 112.1(10) . . ?
N22 C72 C69 124.7(10) . . ?
O3 C73 C74 121.8(10) . . ?
N23 C73 O3 113.3(9) . . ?
N23 C73 C74 124.9(10) . . ?
C75 C74 C73 117.0(9) . . ?
C75 C74 C78 119.0(10) . . ?
C78 C74 C73 123.9(11) . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.5(10) . . ?
C76 C75 H75 120.2 . . ?
N24 C76 C75 123.1(11) . . ?
N24 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
N24 C77 H77 118.0 . . ?
N24 C77 C78 123.9(9) . . ?
C78 C77 H77 118.0 . . ?
C74 C78 H78 121.2 . . ?
C77 C78 C74 117.6(10) . . ?
C77 C78 H78 121.2 . . ?
N25 C94 Ag6 175.4(12) . 1_556 ?
N26 C95 Ag5 175.6(11) . . ?
N27 C96 Ag7 175.1(12) . . ?
N28 C97 Ag8 175.2(11) . . ?
N29 C98 H98 117.9 . . ?
C99 C98 N29 124.2(12) . . ?
C99 C98 H98 117.9 . . ?
C98 C99 H99 120.8 . . ?
C98 C99 C100 118.3(10) . . ?
C100 C99 H99 120.8 . . ?
C99 C100 C103 116.8(10) . . ?
C101 C100 C99 118.7(11) . . ?
C101 C100 C103 124.4(12) . . ?
C100 C101 H101 120.4 . . ?
C100 C101 C102 119.2(12) . . ?
C102 C101 H101 120.4 . . ?
N29 C102 C101 123.8(11) . . ?
N29 C102 H102 118.1 . . ?
C101 C102 H102 118.1 . . ?
O4 C103 C100 120.3(10) . . ?
N30 C103 O4 113.2(10) . . ?
N30 C103 C100 126.5(12) . . ?
O4 C104 C105 121.6(10) . . ?
N31 C104 O4 112.3(11) . . ?
N31 C104 C105 126.1(10) . . ?
C106 C105 C104 116.3(10) . . ?
C106 C105 C109 119.2(12) . . ?
C109 C105 C104 124.5(10) . . ?
C105 C106 H106 120.2 . . ?
C105 C106 C107 119.5(11) . . ?
C107 C106 H106 120.2 . . ?
N32 C107 C106 121.7(10) . . ?
N32 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
N32 C108 H108 117.5 . . ?
C109 C108 N32 124.9(11) . . ?
C109 C108 H108 117.5 . . ?
C105 C109 H109 121.5 . . ?
C108 C109 C105 117.0(10) . . ?
C108 C109 H109 121.5 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C26 120.2(13) . . ?
C26 C17 H17 119.9 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(13) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.9(16) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(14) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 124.4(13) . . ?
C20 C21 C26 118.8(13) . . ?
C22 C21 C26 116.8(14) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 C21 123.7(14) . . ?
C23 C22 H22 118.1 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 118.0(15) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.8(16) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(14) . . ?
C26 C25 H25 119.8 . . ?
C17 C26 C21 119.0(14) . . ?
C17 C26 C25 122.8(13) . . ?
C25 C26 C21 118.3(13) . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C31 121.9(16) . . ?
C31 C27 H27 119.0 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(19) 2_575 . ?
C29 C28 H28 119.2 2_575 . ?
C28 C29 H29 121.0 2_575 . ?
C30 C29 C28 117.9(18) . 2_575 ?
C30 C29 H29 121.0 . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.4(17) . . ?
C31 C30 H30 118.3 . . ?
C27 C31 C31 116.1(18) . 2_575 ?
C30 C31 C27 124.8(14) . . ?
C30 C31 C31 119.1(18) . 2_575 ?
C49 C48 H48 118.8 . . ?
C49 C48 C57 122.4(12) . . ?
C57 C48 H48 118.8 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.7(13) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(13) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C52 122.3(13) . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 123.6(12) . . ?
C53 C52 C57 119.1(12) . . ?
C57 C52 C51 117.1(12) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(13) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(14) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.2(14) . . ?
C56 C55 H55 118.9 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.7(12) . . ?
C57 C56 H56 119.7 . . ?
C48 C57 C52 119.3(12) . . ?
C48 C57 C56 124.0(11) . . ?
C52 C57 C56 116.6(12) . . ?
C59 C58 H58 118.9 . . ?
C62 C58 H58 118.9 . . ?
C62 C58 C59 122.3(16) . . ?
C58 C59 H59 120.6 . . ?
C58 C59 C60 118.9(15) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.2(15) . . ?
C61 C60 H60 120.4 . . ?
C60 C61 H61 118.0 . . ?
C60 C61 C62 124.0(14) . 2_665 ?
C62 C61 H61 118.0 2_665 . ?
C58 C62 C61 124.4(14) . 2_665 ?
C58 C62 C62 120.1(19) . 2_665 ?
C62 C62 C61 115.5(17) 2_665 2_665 ?
C80 C79 H79 119.7 . . ?
C80 C79 C88 120.6(13) . . ?
C88 C79 H79 119.7 . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.6(14) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(14) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 119.6 . . ?
C81 C82 C83 120.8(13) . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 121.8(12) . . ?
C84 C83 C88 120.1(14) . . ?
C88 C83 C82 117.9(12) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.8(13) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 118.7 . . ?
C84 C85 C86 122.5(14) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 H86 121.0 . . ?
C87 C86 C85 118.0(15) . . ?
C87 C86 H86 121.0 . . ?
C86 C87 H87 119.0 . . ?
C86 C87 C88 121.9(13) . . ?
C88 C87 H87 119.0 . . ?
C79 C88 C87 122.6(13) . . ?
C83 C88 C79 119.8(14) . . ?
C83 C88 C87 117.5(12) . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C93 120.0(15) . . ?
C93 C89 H89 120.0 . . ?
C89 C90 H90 118.8 . . ?
C89 C90 C91 122.4(15) . 2_646 ?
C91 C90 H90 118.8 2_646 . ?
C90 C91 H91 120.9 2_646 . ?
C92 C91 C90 118.2(15) . 2_646 ?
C92 C91 H91 120.9 . . ?
C91 C92 H92 117.7 . . ?
C91 C92 C93 124.6(15) . . ?
C93 C92 H92 117.7 . . ?
C89 C93 C92 125.3(14) . . ?
C89 C93 C93 120.4(19) . 2_646 ?
C92 C93 C93 114.2(19) . 2_646 ?
C111 C110 H110 121.0 . . ?
C111 C110 C119 117.9(13) . . ?
C119 C110 H110 121.0 . . ?
C110 C111 H111 118.5 . . ?
C110 C111 C112 123.0(16) . . ?
C112 C111 H111 118.5 . . ?
C111 C112 H112 120.4 . . ?
C113 C112 C111 119.3(15) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 119.9 . . ?
C112 C113 C114 120.3(13) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 C115 123.2(12) . . ?
C113 C114 C119 119.7(13) . . ?
C119 C114 C115 117.1(13) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 C114 123.1(14) . . ?
C116 C115 H115 118.4 . . ?
C115 C116 H116 120.3 . . ?
C115 C116 C117 119.3(17) . . ?
C117 C116 H116 120.3 . . ?
C116 C117 H117 120.6 . . ?
C118 C117 C116 118.9(15) . . ?
C118 C117 H117 120.6 . . ?
C117 C118 H118 118.5 . . ?
C117 C118 C119 123.1(13) . . ?
C119 C118 H118 118.5 . . ?
C110 C119 C114 119.8(14) . . ?
C110 C119 C118 121.7(13) . . ?
C114 C119 C118 118.5(14) . . ?
C121 C120 H120 118.7 . . ?
C121 C120 C124 122.6(17) . . ?
C124 C120 H120 118.7 . . ?
C120 C121 H121 119.6 . . ?
C120 C121 C122 120.8(19) . . ?
C122 C121 H121 119.6 . . ?
C121 C122 H122 120.4 . . ?
C123 C122 C121 119.2(19) 2_776 . ?
C123 C122 H122 120.4 2_776 . ?
C122 C123 H123 118.3 2_776 . ?
C122 C123 C124 123.4(17) 2_776 . ?
C124 C123 H123 118.3 . . ?
C120 C124 C123 126.0(15) . . ?
C120 C124 C124 118(2) . 2_776 ?
C123 C124 C124 116(2) . 2_776 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 -176.6(9) . . . . ?
Fe1 N5 C9 C8 176.1(10) . . . . ?
Fe1 N16 C45 C44 176.9(9) . . . . ?
Fe1 N16 C46 C47 -177.2(8) . . . . ?
Fe2 N13 C36 C37 -178.1(8) . . . . ?
Fe2 N13 C40 C39 176.2(9) . . . . ?
Fe2 N24 C76 C75 176.5(9) . . . . ?
Fe2 N24 C77 C78 -177.4(8) . . . . ?
Fe3 N21 C67 C68 -177.2(9) 1_545 . . . ?
Fe3 N21 C71 C70 176.6(10) 1_545 . . . ?
Fe3 N32 C107 C106 176.4(8) 1_565 . . . ?
Fe3 N32 C108 C109 -178.6(9) 1_565 . . . ?
Fe4 N8 C14 C13 176.7(9) 1_464 . . . ?
Fe4 N8 C15 C16 -179.0(9) 1_464 . . . ?
Fe4 N29 C98 C99 -176.7(10) . . . . ?
Fe4 N29 C102 C101 177.0(10) . . . . ?
O1 C11 C12 C13 -171.3(11) . . . . ?
O1 C11 C12 C16 6.7(18) . . . . ?
O2 C42 C43 C44 -170.5(10) . . . . ?
O2 C42 C43 C47 10.1(17) . . . . ?
O3 C73 C74 C75 -172.3(10) . . . . ?
O3 C73 C74 C78 6.1(17) . . . . ?
O4 C104 C105 C106 -171.5(10) . . . . ?
O4 C104 C105 C109 6.9(18) . . . . ?
N5 C5 C6 C7 -1.3(18) . . . . ?
N6 N7 C11 O1 0.5(13) . . . . ?
N6 N7 C11 C12 -177.3(11) . . . . ?
N7 N6 C10 O1 0.0(14) . . . . ?
N7 N6 C10 C7 178.4(11) . . . . ?
N7 C11 C12 C13 6.3(18) . . . . ?
N7 C11 C12 C16 -175.7(12) . . . . ?
N8 C15 C16 C12 3.2(18) . . . . ?
N13 C36 C37 C38 0.1(16) . . . . ?
N14 N15 C42 O2 0.3(13) . . . . ?
N14 N15 C42 C43 -175.5(11) . . . . ?
N15 N14 C41 O2 1.0(13) . . . . ?
N15 N14 C41 C38 179.6(10) . . . . ?
N15 C42 C43 C44 4.9(18) . . . . ?
N15 C42 C43 C47 -174.5(11) . . . . ?
N16 C46 C47 C43 0.1(17) . . . . ?
N21 C67 C68 C69 1.4(18) . . . . ?
N22 N23 C73 O3 3.4(13) . . . . ?
N22 N23 C73 C74 -177.4(10) . . . . ?
N23 N22 C72 O3 1.2(12) . . . . ?
N23 N22 C72 C69 -178.7(10) . . . . ?
N23 C73 C74 C75 8.6(17) . . . . ?
N23 C73 C74 C78 -172.9(11) . . . . ?
N24 C77 C78 C74 0.9(16) . . . . ?
N29 C98 C99 C100 1(2) . . . . ?
N30 N31 C104 O4 1.2(13) . . . . ?
N30 N31 C104 C105 -177.5(10) . . . . ?
N31 N30 C103 O4 -1.0(13) . . . . ?
N31 N30 C103 C100 180.0(11) . . . . ?
N31 C104 C105 C106 7.1(18) . . . . ?
N31 C104 C105 C109 -174.4(11) . . . . ?
N32 C108 C109 C105 2.6(17) . . . . ?
C5 N5 C9 C8 -1.1(18) . . . . ?
C5 C6 C7 C8 2.1(18) . . . . ?
C5 C6 C7 C10 177.4(11) . . . . ?
C6 C7 C8 C9 -2.5(19) . . . . ?
C6 C7 C10 O1 166.2(10) . . . . ?
C6 C7 C10 N6 -12.1(19) . . . . ?
C7 C8 C9 N5 2(2) . . . . ?
C8 C7 C10 O1 -18.9(19) . . . . ?
C8 C7 C10 N6 162.8(13) . . . . ?
C9 N5 C5 C6 0.7(17) . . . . ?
C10 O1 C11 N7 -0.5(13) . . . . ?
C10 O1 C11 C12 177.4(11) . . . . ?
C10 N6 N7 C11 -0.3(13) . . . . ?
C10 C7 C8 C9 -177.5(13) . . . . ?
C11 O1 C10 N6 0.3(13) . . . . ?
C11 O1 C10 C7 -178.2(11) . . . . ?
C11 C12 C13 C14 178.9(11) . . . . ?
C11 C12 C16 C15 179.0(11) . . . . ?
C12 C13 C14 N8 1.6(18) . . . . ?
C13 C12 C16 C15 -3.0(17) . . . . ?
C14 N8 C15 C16 -1.0(18) . . . . ?
C15 N8 C14 C13 -1.5(17) . . . . ?
C16 C12 C13 C14 0.8(18) . . . . ?
C36 N13 C40 C39 -3.6(17) . . . . ?
C36 C37 C38 C39 -0.3(17) . . . . ?
C36 C37 C38 C41 177.4(10) . . . . ?
C37 C38 C39 C40 -1.4(17) . . . . ?
C37 C38 C41 O2 165.0(11) . . . . ?
C37 C38 C41 N14 -13.5(18) . . . . ?
C38 C39 C40 N13 3.5(19) . . . . ?
C39 C38 C41 O2 -17.4(18) . . . . ?
C39 C38 C41 N14 164.1(11) . . . . ?
C40 N13 C36 C37 1.8(15) . . . . ?
C41 O2 C42 N15 0.3(12) . . . . ?
C41 O2 C42 C43 176.3(10) . . . . ?
C41 N14 N15 C42 -0.7(12) . . . . ?
C41 C38 C39 C40 -179.1(12) . . . . ?
C42 O2 C41 N14 -0.8(13) . . . . ?
C42 O2 C41 C38 -179.4(11) . . . . ?
C42 C43 C44 C45 -179.4(11) . . . . ?
C42 C43 C47 C46 179.1(11) . . . . ?
C43 C44 C45 N16 0.6(19) . . . . ?
C44 C43 C47 C46 -0.4(16) . . . . ?
C45 N16 C46 C47 0.5(16) . . . . ?
C46 N16 C45 C44 -0.8(17) . . . . ?
C47 C43 C44 C45 0.0(17) . . . . ?
C67 N21 C71 C70 -1.6(18) . . . . ?
C67 C68 C69 C70 -3.5(17) . . . . ?
C67 C68 C69 C72 179.3(11) . . . . ?
C68 C69 C70 C71 2.9(17) . . . . ?
C68 C69 C72 O3 163.9(10) . . . . ?
C68 C69 C72 N22 -16.2(18) . . . . ?
C69 C70 C71 N21 -0.4(19) . . . . ?
C70 C69 C72 O3 -13.1(18) . . . . ?
C70 C69 C72 N22 166.7(11) . . . . ?
C71 N21 C67 C68 1.1(17) . . . . ?
C72 O3 C73 N23 -2.7(12) . . . . ?
C72 O3 C73 C74 178.2(10) . . . . ?
C72 N22 N23 C73 -2.7(12) . . . . ?
C72 C69 C70 C71 -179.9(12) . . . . ?
C73 O3 C72 N22 0.8(12) . . . . ?
C73 O3 C72 C69 -179.4(11) . . . . ?
C73 C74 C75 C76 178.6(10) . . . . ?
C73 C74 C78 C77 -179.3(10) . . . . ?
C74 C75 C76 N24 0.9(18) . . . . ?
C75 C74 C78 C77 -0.9(15) . . . . ?
C76 N24 C77 C78 0.0(16) . . . . ?
C77 N24 C76 C75 -0.9(16) . . . . ?
C78 C74 C75 C76 0.0(17) . . . . ?
C98 N29 C102 C101 1(2) . . . . ?
C98 C99 C100 C101 -1.1(18) . . . . ?
C98 C99 C100 C103 178.3(11) . . . . ?
C99 C100 C101 C102 1.7(19) . . . . ?
C99 C100 C103 O4 165.7(11) . . . . ?
C99 C100 C103 N30 -15.4(18) . . . . ?
C100 C101 C102 N29 -2(2) . . . . ?
C101 C100 C103 O4 -15.0(18) . . . . ?
C101 C100 C103 N30 164.0(12) . . . . ?
C102 N29 C98 C99 -0.7(19) . . . . ?
C103 O4 C104 N31 -1.7(12) . . . . ?
C103 O4 C104 C105 177.1(10) . . . . ?
C103 N30 N31 C104 -0.1(12) . . . . ?
C103 C100 C101 C102 -177.7(12) . . . . ?
C104 O4 C103 N30 1.7(12) . . . . ?
C104 O4 C103 C100 -179.2(10) . . . . ?
C104 C105 C106 C107 178.4(11) . . . . ?
C104 C105 C109 C108 179.7(11) . . . . ?
C105 C106 C107 N32 1.8(17) . . . . ?
C106 C105 C109 C108 -1.9(16) . . . . ?
C107 N32 C108 C109 -1.0(16) . . . . ?
C108 N32 C107 C106 -1.2(16) . . . . ?
C109 C105 C106 C107 -0.2(17) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C17 C26 C21 0.4(19) . . . . ?
C18 C17 C26 C25 -178.9(12) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 177.5(13) . . . . ?
C19 C20 C21 C26 -2(2) . . . . ?
C20 C21 C22 C23 -179.5(14) . . . . ?
C20 C21 C26 C17 0.5(19) . . . . ?
C20 C21 C26 C25 179.9(12) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C21 C26 C17 -179.0(12) . . . . ?
C22 C21 C26 C25 0.4(18) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C17 -180.0(12) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
C26 C17 C18 C19 0(2) . . . . ?
C26 C21 C22 C23 0(2) . . . . ?
C28 C27 C31 C30 -179.8(14) . . . . ?
C28 C27 C31 C31 -3(2) . . . 2_575 ?
C28 C29 C30 C31 0(3) 2_575 . . . ?
C29 C30 C31 C27 178.2(15) . . . . ?
C29 C30 C31 C31 2(3) . . . 2_575 ?
C31 C27 C28 C29 2(3) . . . 2_575 ?
C48 C49 C50 C51 -0.9(19) . . . . ?
C49 C48 C57 C52 2.2(18) . . . . ?
C49 C48 C57 C56 -178.0(12) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C53 175.2(13) . . . . ?
C50 C51 C52 C57 -0.8(18) . . . . ?
C51 C52 C53 C54 -179.9(13) . . . . ?
C51 C52 C57 C48 -1.3(16) . . . . ?
C51 C52 C57 C56 178.9(11) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C53 C52 C57 C48 -177.4(11) . . . . ?
C53 C52 C57 C56 2.8(17) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C56 C57 C48 -179.6(13) . . . . ?
C55 C56 C57 C52 0.2(18) . . . . ?
C57 C48 C49 C50 -1.1(19) . . . . ?
C57 C52 C53 C54 -4(2) . . . . ?
C58 C59 C60 C61 1(2) . . . . ?
C59 C58 C62 C61 179.6(12) . . . 2_665 ?
C59 C58 C62 C62 -2(2) . . . 2_665 ?
C59 C60 C61 C62 -1(2) . . . 2_665 ?
C62 C58 C59 C60 1(2) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C80 C79 C88 C83 4.1(19) . . . . ?
C80 C79 C88 C87 -178.5(12) . . . . ?
C80 C81 C82 C83 0(2) . . . . ?
C81 C82 C83 C84 175.4(12) . . . . ?
C81 C82 C83 C88 1.4(19) . . . . ?
C82 C83 C84 C85 -179.2(13) . . . . ?
C82 C83 C88 C79 -3.4(18) . . . . ?
C82 C83 C88 C87 179.0(11) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
C84 C83 C88 C79 -177.5(12) . . . . ?
C84 C83 C88 C87 5.0(18) . . . . ?
C84 C85 C86 C87 1(2) . . . . ?
C85 C86 C87 C88 -2(2) . . . . ?
C86 C87 C88 C79 -179.0(12) . . . . ?
C86 C87 C88 C83 -1.5(19) . . . . ?
C88 C79 C80 C81 -3(2) . . . . ?
C88 C83 C84 C85 -5(2) . . . . ?
C90 C89 C93 C92 177.7(13) . . . . ?
C90 C89 C93 C93 0(2) . . . 2_646 ?
C90 C91 C92 C93 2(2) 2_646 . . . ?
C91 C92 C93 C89 178.8(13) . . . . ?
C91 C92 C93 C93 -3(2) . . . 2_646 ?
C93 C89 C90 C91 1(2) . . . 2_646 ?
C110 C111 C112 C113 0(2) . . . . ?
C111 C110 C119 C114 2(2) . . . . ?
C111 C110 C119 C118 -179.2(12) . . . . ?
C111 C112 C113 C114 1(2) . . . . ?
C112 C113 C114 C115 177.4(13) . . . . ?
C112 C113 C114 C119 0.2(19) . . . . ?
C113 C114 C115 C116 -179.6(13) . . . . ?
C113 C114 C119 C110 -1.5(19) . . . . ?
C113 C114 C119 C118 179.5(11) . . . . ?
C114 C115 C116 C117 1(2) . . . . ?
C115 C114 C119 C110 -178.8(12) . . . . ?
C115 C114 C119 C118 2.1(17) . . . . ?
C115 C116 C117 C118 1(2) . . . . ?
C116 C117 C118 C119 -1(2) . . . . ?
C117 C118 C119 C110 -179.4(13) . . . . ?
C117 C118 C119 C114 -0.3(19) . . . . ?
C119 C110 C111 C112 -1(2) . . . . ?
C119 C114 C115 C116 -2(2) . . . . ?
C120 C121 C122 C123 -3(2) . . . 2_776 ?
C121 C120 C124 C123 179.3(14) . . . . ?
C121 C120 C124 C124 -2(2) . . . 2_776 ?
C122 C123 C124 C120 179.9(14) 2_776 . . . ?
C122 C123 C124 C124 1(2) 2_776 . . 2_776 ?
C124 C120 C121 C122 3(2) . . . . ?

# start Validation Reply Form
_vrf_PLAT113_shelxl              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.       I2/a Check 
RESPONSE: When the temperature increases from 150 K to 188 K, the symmetry breaking 
leads to a conversion from one to four crystallographically distinct Fe(II) ions. 
Therefore, symmetry breaking from monoclinic to triclinic is expected. 
3 LS sites and 1 HS site are found in our model,which are indicated by the refined Fe-N distances.
;
_vrf_PLAT110_shelxl              
;
PROBLEM: ADDSYM Detects Potential Lattice Translation .....          ? Check
RESPONSE: See PLAT113. 
;
_vrf_PLAT112_shelxl              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem...          c        100 %Fit 
RESPONSE: See PLAT113.
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond precision on C-C Bonds                    0.02132 Ang. 
RESPONSE: The crystal data is not prefect, which results in the systematic errors in the data.
;
# end Validation Reply Form


_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_1-anth-120K
_database_code_depnum_ccdc_archive 'CCDC 1913114'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 2(C7 H5)'
_chemical_formula_sum            'C30 H18 Ag2 Fe N8 O'
_chemical_formula_weight         778.11
_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'
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                   28.695(3)
_cell_length_b                   13.6288(10)
_cell_length_c                   14.3844(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.917(4)
_cell_angle_gamma                90
_cell_volume                     5352.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0852 before and 0.0521 after correction. The Ratio of minimum to maximum transmission is 0.6891. 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    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54075
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                5113
_reflns_number_total             6146
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.581
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0786
_refine_ls_restrained_S_all      1.103
_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)+(0.0307P)²+346.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17-C23
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C27 \\sim C26 \\sim C25 \\sim C30 \\sim C29: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C23) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 C27(H27), C26(H26)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C28(H28),
  C31(H31)
4.c Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C17,C18), C25(C30,C29,C28,C27,C26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.26996(3) 0.95034(5) 0.54197(5) 0.02232(18) Uani 1 1 d . . . . .
Ag2 Ag 0.33156(3) 0.45317(5) 0.49637(5) 0.02460(19) Uani 1 1 d . . . . .
C1 C 0.2728(3) 0.8539(6) 0.4343(6) 0.0186(17) Uani 1 1 d . . . . .
C2 C 0.3274(3) 0.5635(6) 0.3953(6) 0.0177(17) Uani 1 1 d . . . . .
C3 C 0.3284(3) 0.3560(7) 0.6049(6) 0.0199(17) Uani 1 1 d . . . . .
C4 C 0.2797(3) 1.0634(6) 0.6430(6) 0.0183(17) Uani 1 1 d . . . . .
C5 C 0.3928(3) 0.8517(6) 0.2742(6) 0.0163(16) Uani 1 1 d . . . . .
H5 H 0.3750 0.8654 0.2081 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4406(3) 0.8851(7) 0.3100(6) 0.0184(17) Uani 1 1 d . . . . .
H6 H 0.4549 0.9222 0.2698 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4673(3) 0.8629(7) 0.4063(6) 0.0188(17) Uani 1 1 d . . . . .
C8 C 0.4445(3) 0.8119(7) 0.4635(6) 0.0220(18) Uani 1 1 d . . . . .
H8 H 0.4616 0.7971 0.5298 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3962(3) 0.7830(7) 0.4223(6) 0.0208(18) Uani 1 1 d . . . . .
H9 H 0.3805 0.7489 0.4621 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5185(3) 0.8946(6) 0.4425(6) 0.0163(16) Uani 1 1 d . . . . .
C11 C 0.5938(3) 0.8939(6) 0.5255(6) 0.0170(16) Uani 1 1 d . . . . .
C12 C 0.6398(3) 0.8602(6) 0.5937(6) 0.0165(16) Uani 1 1 d . . . . .
C13 C 0.6793(3) 0.9257(7) 0.6220(6) 0.0183(17) Uani 1 1 d . . . . .
H13 H 0.6746 0.9928 0.6033 0.022 Uiso 1 1 calc R . . . .
C14 C 0.7250(3) 0.8927(6) 0.6770(6) 0.0175(16) Uani 1 1 d . . . . .
H14 H 0.7515 0.9379 0.6954 0.021 Uiso 1 1 calc R . . . .
C15 C 0.6949(3) 0.7357(6) 0.6825(6) 0.0171(16) Uani 1 1 d . . . . .
H15 H 0.7002 0.6699 0.7051 0.021 Uiso 1 1 calc R . . . .
C16 C 0.6479(3) 0.7639(6) 0.6270(6) 0.0188(17) Uani 1 1 d . . . . .
H16 H 0.6218 0.7180 0.6121 0.023 Uiso 1 1 calc R . . . .
Fe1 Fe 0.30189(4) 0.75093(9) 0.26917(8) 0.0118(2) Uani 1 1 d . . . . .
N1 N 0.2818(3) 0.8125(5) 0.3718(5) 0.0170(14) Uani 1 1 d . . . . .
N2 N 0.3185(3) 0.6329(5) 0.3474(5) 0.0169(14) Uani 1 1 d . . . . .
N3 N 0.3215(2) 0.3124(5) 0.6660(5) 0.0155(14) Uani 1 1 d . . . . .
N4 N 0.2869(3) 1.1313(5) 0.6910(5) 0.0165(14) Uani 1 1 d . . . . .
N5 N 0.3704(2) 0.8011(5) 0.3283(5) 0.0158(14) Uani 1 1 d . . . . .
N6 N 0.5390(3) 0.9651(6) 0.4087(6) 0.0224(16) Uani 1 1 d . . . . .
N7 N 0.5885(3) 0.9645(6) 0.4638(6) 0.0235(16) Uani 1 1 d . . . . .
N8 N 0.7331(3) 0.7977(5) 0.7053(5) 0.0146(13) Uani 1 1 d . . . . .
O1 O 0.5511(2) 0.8460(5) 0.5175(4) 0.0182(12) Uani 1 1 d . . . . .
C19 C 0.3687(3) 0.6846(10) 0.6534(9) 0.090(6) Uani 1 1 d . U . . .
H19 H 0.3369 0.6569 0.6289 0.109 Uiso 1 1 calc R U . . .
C20 C 0.4096(5) 0.6240(7) 0.6815(10) 0.094(6) Uani 1 1 d G U . . .
H20 H 0.4057 0.5548 0.6762 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4561(4) 0.6646(8) 0.7173(9) 0.067(4) Uani 1 1 d G U . . .
C22 C 0.4618(3) 0.7658(8) 0.7250(9) 0.069(4) Uani 1 1 d G U . . .
C17 C 0.4209(4) 0.8265(7) 0.6970(10) 0.105(7) Uani 1 1 d DG U . . .
H17 H 0.4248 0.8957 0.7023 0.126 Uiso 1 1 calc R . . . .
C18 C 0.3744(3) 0.7859(9) 0.6612(9) 0.082(5) Uani 1 1 d G U . . .
H18 H 0.3464 0.8274 0.6420 0.098 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.812(2) 0.7500 0.079(7) Uani 1 2 d DS TU P . .
H23 H 0.5000 0.8815 0.7500 0.095 Uiso 1 2 calc RS T P . .
C24 C 0.5000 0.6122(18) 0.7500 0.074(6) Uani 1 2 d S TU P . .
H24 H 0.5000 0.5425 0.7500 0.089 Uiso 1 2 calc RS TU P . .
C25 C 0.4407(4) 0.5817(13) 0.3291(13) 0.119(5) Uani 1 1 d . U . . .
H25 H 0.4067 0.5668 0.3067 0.142 Uiso 1 1 calc R . . . .
C30 C 0.4699(6) 0.5447(11) 0.4179(12) 0.104(5) Uani 1 1 d G U . . .
C29 C 0.5196(6) 0.5666(12) 0.4506(10) 0.103(5) Uani 1 1 d G U . . .
C28 C 0.5401(4) 0.6255(12) 0.3945(12) 0.115(5) Uani 1 1 d G U . . .
H28 H 0.5741 0.6404 0.4169 0.137 Uiso 1 1 calc R . . . .
C27 C 0.5108(6) 0.6625(11) 0.3057(11) 0.117(5) Uani 1 1 d G U . . .
H27 H 0.5250 0.7032 0.2669 0.141 Uiso 1 1 d R . . . .
C26 C 0.4611(6) 0.6407(12) 0.2730(10) 0.118(5) Uani 1 1 d G U . . .
H26 H 0.4409 0.6662 0.2116 0.142 Uiso 1 1 d R . . . .
C31 C 0.4499(7) 0.4775(14) 0.4727(13) 0.075(5) Uani 1 1 d . U . . .
H31 H 0.4157 0.4651 0.4543 0.090 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 Ag2 3.0871(10) 7_566 ?
Ag1 C1 2.052(8) . ?
Ag1 C4 2.077(8) . ?
Ag2 Ag1 3.0871(10) 7_566 ?
Ag2 C2 2.070(8) . ?
Ag2 C3 2.071(9) . ?
C1 N1 1.156(11) . ?
C2 N2 1.151(11) . ?
C3 N3 1.127(11) . ?
C4 N4 1.135(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(11) . ?
C5 N5 1.343(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(11) . ?
C7 C8 1.386(12) . ?
C7 C10 1.465(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(12) . ?
C9 H9 0.9500 . ?
C9 N5 1.351(11) . ?
C10 N6 1.297(11) . ?
C10 O1 1.363(10) . ?
C11 C12 1.456(11) . ?
C11 N7 1.284(11) . ?
C11 O1 1.362(10) . ?
C12 C13 1.401(11) . ?
C12 C16 1.391(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(11) . ?
C14 H14 0.9500 . ?
C14 N8 1.356(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(11) . ?
C15 N8 1.343(11) . ?
C16 H16 0.9500 . ?
Fe1 N1 1.934(7) . ?
Fe1 N2 1.936(7) . ?
Fe1 N3 1.944(7) 6_565 ?
Fe1 N4 1.931(7) 6_575 ?
Fe1 N5 2.006(7) . ?
Fe1 N8 2.015(7) 8_465 ?
N3 Fe1 1.944(7) 6_566 ?
N4 Fe1 1.931(7) 6_576 ?
N6 N7 1.398(10) . ?
N8 Fe1 2.015(7) 8_566 ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.397(15) . ?
C22 C17 1.3900 . ?
C22 C23 1.217(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C23 C22 1.217(18) 2_656 ?
C23 H23 0.9500 . ?
C24 C21 1.396(16) 2_656 ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C30 C31 1.44(2) . ?
C29 C28 1.3900 . ?
C29 C31 1.32(2) 5_666 ?
C28 H28 0.9500 . ?
C28 C27 1.3900 . ?
C27 C27 1.53(3) 2_655 ?
C27 H27 0.9602 . ?
C27 C26 1.3900 . ?
C27 C26 1.60(2) 2_655 ?
C26 C27 1.60(3) 2_655 ?
C26 H26 0.9602 . ?
C31 C29 1.32(3) 5_666 ?
C31 H31 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 Ag2 113.1(2) . 7_566 ?
C1 Ag1 C4 167.2(3) . . ?
C4 Ag1 Ag2 74.1(2) . 7_566 ?
C2 Ag2 Ag1 73.6(2) . 7_566 ?
C2 Ag2 C3 171.1(4) . . ?
C3 Ag2 Ag1 98.6(2) . 7_566 ?
N1 C1 Ag1 165.9(8) . . ?
N2 C2 Ag2 166.3(8) . . ?
N3 C3 Ag2 169.6(8) . . ?
N4 C4 Ag1 172.3(8) . . ?
C6 C5 H5 118.3 . . ?
N5 C5 H5 118.3 . . ?
N5 C5 C6 123.4(8) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(8) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C10 118.2(8) . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 C10 122.9(7) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(8) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 118.5 . . ?
N5 C9 C8 123.0(8) . . ?
N5 C9 H9 118.5 . . ?
N6 C10 C7 127.3(8) . . ?
N6 C10 O1 112.2(7) . . ?
O1 C10 C7 120.4(7) . . ?
N7 C11 C12 126.4(8) . . ?
N7 C11 O1 112.8(7) . . ?
O1 C11 C12 120.7(7) . . ?
C13 C12 C11 118.5(8) . . ?
C16 C12 C11 123.5(8) . . ?
C16 C12 C13 117.8(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.1 . . ?
N8 C14 C13 121.8(8) . . ?
N8 C14 H14 119.1 . . ?
C16 C15 H15 118.7 . . ?
N8 C15 H15 118.7 . . ?
N8 C15 C16 122.7(8) . . ?
C12 C16 C15 119.2(8) . . ?
C12 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N1 Fe1 N2 89.7(3) . . ?
N1 Fe1 N3 179.2(3) . 6_565 ?
N1 Fe1 N5 90.7(3) . . ?
N1 Fe1 N8 90.6(3) . 8_465 ?
N2 Fe1 N3 89.9(3) . 6_565 ?
N2 Fe1 N5 90.2(3) . . ?
N2 Fe1 N8 91.3(3) . 8_465 ?
N3 Fe1 N5 90.0(3) 6_565 . ?
N3 Fe1 N8 88.8(3) 6_565 8_465 ?
N4 Fe1 N1 91.0(3) 6_575 . ?
N4 Fe1 N2 178.7(3) 6_575 . ?
N4 Fe1 N3 89.4(3) 6_575 6_565 ?
N4 Fe1 N5 88.7(3) 6_575 . ?
N4 Fe1 N8 89.8(3) 6_575 8_465 ?
N5 Fe1 N8 178.0(3) . 8_465 ?
C1 N1 Fe1 174.8(7) . . ?
C2 N2 Fe1 178.0(7) . . ?
C3 N3 Fe1 172.2(7) . 6_566 ?
C4 N4 Fe1 176.6(7) . 6_576 ?
C5 N5 C9 117.4(7) . . ?
C5 N5 Fe1 120.8(6) . . ?
C9 N5 Fe1 121.7(6) . . ?
C10 N6 N7 106.3(7) . . ?
C11 N7 N6 106.4(7) . . ?
C14 N8 Fe1 120.3(6) . 8_566 ?
C15 N8 C14 118.4(7) . . ?
C15 N8 Fe1 121.0(6) . 8_566 ?
C11 O1 C10 102.4(6) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C24 125.8(12) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C24 114.2(12) . . ?
C17 C22 C21 120.0 . . ?
C23 C22 C21 127.4(14) . . ?
C23 C22 C17 112.5(14) . . ?
C22 C17 H17 120.0 . . ?
C22 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C22 C23 C22 118(3) 2_656 . ?
C22 C23 H23 121.0 . . ?
C22 C23 H23 121.0 2_656 . ?
C21 C24 C21 119(2) 2_656 . ?
C21 C24 H24 120.7 2_656 . ?
C21 C24 H24 120.7 . . ?
C30 C25 H25 120.0 . . ?
C30 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C30 C31 120.3(14) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 119.5(14) . . ?
C30 C29 C28 120.0 . . ?
C31 C29 C30 122.1(15) 5_666 . ?
C31 C29 C28 117.2(15) 5_666 . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C27 C27 154.0(11) . 2_655 ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 106.8(19) . 2_655 ?
C27 C27 H27 60.0 2_655 . ?
C27 C27 C26 52.6(9) 2_655 2_655 ?
C26 C27 C28 120.0 . . ?
C26 C27 C27 66.5(18) . 2_655 ?
C26 C27 H27 120.0 . . ?
C26 C27 H27 46.0 2_655 . ?
C26 C27 C26 114(2) . 2_655 ?
C25 C26 C27 155.4(2) . 2_655 ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C27 61.0(17) . 2_655 ?
C27 C26 H26 120.0 . . ?
C27 C26 H26 64.9 2_655 . ?
C30 C31 H31 120.9 . . ?
C29 C31 C30 118.2(16) 5_666 . ?
C29 C31 H31 120.9 5_666 . ?

# start Validation Reply Form
_vrf_PLAT351_shelxl              
;
PROBLEM: Long C-H (X0.96,N1.08A) C27 - H27_m. 1.34Ang 
RESPONSE: This problem results from the positional conflict between two half anthracenes, in which half an anthracene
 is produced by the symmetry operation.That means the anthracene guests have two kinds of orientations in the pores.
Only one oriention of anthracene can exist in the one-dimensional pore.The other oriention of anthracene exists in the other one-dimensional pore. 
Then, only an average result is observed for the half an anthracene in the crystal data, which bring the positional conflict.   
;
_vrf_PLAT303_shelxl              
;
PROBLEM: Full Occupancy Atom H27 with # connections    3.00 check. 
RESPONSE: See PLAT 351.  
;
_vrf_PLAT334_shelxl              
;
PROBLEM: Small Aver. Benzene C-C Dist C21 -C24    1.34 Ang. 
RESPONSE: This half a anthracene is a little disordered. Moreover, the crystal data is not perfert.  
;
_vrf_PLAT410_shelxl              
;
PROBLEM: Short Intra H...H Contract H26   ..H28    1.80Ang  
RESPONSE: See PLAT 351. 
;
# end Validation Reply Form


_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_1-naph-150K
_database_code_depnum_ccdc_archive 'CCDC 1913109'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2019-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C10 H8)'
_chemical_formula_sum            'C31 H20 Ag2 Fe N8 O'
_chemical_formula_weight         792.14
_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'
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'
Fe Fe 0.3463 0.8444 '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'

_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                   20.3664(13)
_cell_length_b                   28.302(3)
_cell_length_c                   13.7232(9)
_cell_angle_alpha                90
_cell_angle_beta                 131.844(2)
_cell_angle_gamma                90
_cell_volume                     5892.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0978 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
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             3120
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      150.21
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4926
_reflns_number_total             6788
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.017
_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)+(0.0161P)²+12.5342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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 0.5000 0.20642(2) 0.7500 0.01854(9) Uani 1 2 d S T P . .
Ag2 Ag 0.5000 0.21474(2) 0.2500 0.02038(9) Uani 1 2 d S T P . .
Ag3 Ag 0.0000 0.17853(2) -0.2500 0.01874(9) Uani 1 2 d S T P . .
Ag4 Ag 0.0000 0.17916(2) 0.2500 0.01873(9) Uani 1 2 d S T P . .
Fe1 Fe 0.25026(3) 0.19112(2) 0.24944(4) 0.00662(8) Uani 1 1 d . . . . .
O1 O 0.20228(12) 0.44067(6) 0.22598(18) 0.0122(4) Uani 1 1 d . . . . .
N1 N 0.34199(15) 0.19958(8) 0.4387(2) 0.0109(5) Uani 1 1 d . . . . .
N2 N 0.33710(16) 0.20459(7) 0.2353(2) 0.0108(5) Uani 1 1 d . . . . .
N3 N 0.15927(16) 0.18242(8) 0.0610(2) 0.0118(5) Uani 1 1 d . . . . .
N4 N 0.16361(15) 0.17990(8) 0.2651(2) 0.0109(5) Uani 1 1 d . . . . .
N5 N 0.22096(15) 0.25964(8) 0.2277(2) 0.0103(5) Uani 1 1 d . . . . .
N6 N 0.06840(16) 0.41635(8) 0.1352(2) 0.0150(6) Uani 1 1 d . . . . .
N7 N 0.06964(16) 0.46565(8) 0.1386(2) 0.0140(5) Uani 1 1 d . . . . .
N8 N 0.22121(14) 0.62236(8) 0.2306(2) 0.0086(5) Uani 1 1 d . . . . .
C1 C 0.3975(2) 0.20350(10) 0.5497(3) 0.0148(7) Uani 1 1 d . . . . .
C2 C 0.3932(2) 0.21058(10) 0.2361(3) 0.0171(7) Uani 1 1 d . . . . .
C3 C 0.1037(2) 0.17884(10) -0.0499(3) 0.0162(7) Uani 1 1 d . . . . .
C4 C 0.1074(2) 0.17772(10) 0.2650(3) 0.0167(7) Uani 1 1 d . . . . .
C5 C 0.13551(18) 0.27356(9) 0.1467(3) 0.0126(6) Uani 1 1 d . . . . .
H5 H 0.0908 0.2502 0.0980 0.015 Uiso 1 1 calc R . . . .
C6 C 0.11087(18) 0.32011(9) 0.1320(3) 0.0140(6) Uani 1 1 d . . . . .
H6 H 0.0502 0.3284 0.0748 0.017 Uiso 1 1 calc R . . . .
C7 C 0.17538(18) 0.35495(9) 0.2015(3) 0.0125(6) Uani 1 1 d . . . . .
C8 C 0.26285(19) 0.34097(10) 0.2822(3) 0.0169(7) Uani 1 1 d . . . . .
H8 H 0.3087 0.3638 0.3298 0.020 Uiso 1 1 calc R . . . .
C9 C 0.28262(19) 0.29368(9) 0.2928(3) 0.0150(7) Uani 1 1 d . . . . .
H9 H 0.3429 0.2847 0.3488 0.018 Uiso 1 1 calc R . . . .
C10 C 0.14633(19) 0.40362(9) 0.1857(3) 0.0123(6) Uani 1 1 d . . . . .
C11 C 0.14798(19) 0.47846(10) 0.1909(3) 0.0123(6) Uani 1 1 d . . . . .
C12 C 0.17800(18) 0.52696(9) 0.2091(3) 0.0100(6) Uani 1 1 d . . . . .
C13 C 0.11420(18) 0.56211(9) 0.1527(3) 0.0121(6) Uani 1 1 d . . . . .
H13 H 0.0546 0.5540 0.1065 0.015 Uiso 1 1 calc R . . . .
C14 C 0.13772(18) 0.60847(9) 0.1641(3) 0.0107(6) Uani 1 1 d . . . . .
H14 H 0.0930 0.6319 0.1231 0.013 Uiso 1 1 calc R . . . .
C15 C 0.28271(19) 0.58814(9) 0.2845(3) 0.0108(6) Uani 1 1 d . . . . .
H15 H 0.3420 0.5972 0.3315 0.013 Uiso 1 1 calc R . . . .
C16 C 0.26414(18) 0.54050(9) 0.2750(3) 0.0110(6) Uani 1 1 d . . . . .
H16 H 0.3094 0.5175 0.3129 0.013 Uiso 1 1 calc R . . . .
C17 C 0.3102(2) 0.51863(12) 0.0419(3) 0.0259(8) Uani 1 1 d . . . . .
H17 H 0.3667 0.5092 0.0755 0.031 Uiso 1 1 calc R . . . .
C18 C 0.2913(2) 0.56547(12) 0.0298(3) 0.0308(8) Uani 1 1 d . . . . .
H18 H 0.3347 0.5883 0.0562 0.037 Uiso 1 1 calc R . . . .
C19 C 0.2074(3) 0.58009(13) -0.0219(3) 0.0327(9) Uani 1 1 d . . . . .
H19 H 0.1945 0.6128 -0.0292 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1445(2) 0.54752(12) -0.0615(3) 0.0277(8) Uani 1 1 d . . . . .
H20 H 0.0876 0.5578 -0.0986 0.033 Uiso 1 1 calc R . . . .
C21 C 0.1629(2) 0.49852(12) -0.0483(3) 0.0225(7) Uani 1 1 d . . . . .
C22 C 0.0992(2) 0.46381(13) -0.0892(3) 0.0279(8) Uani 1 1 d . . . . .
H22 H 0.0421 0.4733 -0.1253 0.033 Uiso 1 1 calc R . . . .
C23 C 0.1183(2) 0.41681(13) -0.0779(3) 0.0314(9) Uani 1 1 d . . . . .
H23 H 0.0743 0.3940 -0.1067 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2032(2) 0.40184(12) -0.0236(3) 0.0289(8) Uani 1 1 d . . . . .
H24 H 0.2164 0.3691 -0.0156 0.035 Uiso 1 1 calc R . . . .
C25 C 0.2657(2) 0.43467(11) 0.0170(3) 0.0238(7) Uani 1 1 d . . . . .
H25 H 0.3227 0.4245 0.0537 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2479(2) 0.48346(11) 0.0058(3) 0.0196(7) Uani 1 1 d . . . . .
C27 C 0.4626(2) 0.46513(14) 0.3559(4) 0.0373(9) Uani 1 1 d . . . . .
H27 H 0.4483 0.4700 0.2751 0.045 Uiso 1 1 calc R . . . .
C28 C 0.4565(2) 0.42094(14) 0.3882(4) 0.0395(10) Uani 1 1 d . . . . .
H28 H 0.4376 0.3954 0.3298 0.047 Uiso 1 1 calc R . . . .
C29 C 0.5220(2) 0.58694(14) 0.4923(4) 0.0373(10) Uani 1 1 d . . . . .
H29 H 0.5259 0.6179 0.4697 0.045 Uiso 1 1 calc R . . . .
C30 C 0.4957(2) 0.55057(13) 0.4091(3) 0.0343(9) Uani 1 1 d . . . . .
H30 H 0.4811 0.5565 0.3284 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4896(2) 0.50385(13) 0.4397(3) 0.0265(7) 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 Ag4 3.2383(5) 7_556 ?
Ag1 C1 2.065(3) 2_656 ?
Ag1 C1 2.065(3) . ?
Ag2 Ag3 3.0207(5) 7 ?
Ag2 C2 2.055(3) 2_655 ?
Ag2 C2 2.055(3) . ?
Ag3 Ag2 3.0207(5) 7 ?
Ag3 C3 2.065(3) 2_554 ?
Ag3 C3 2.065(3) . ?
Ag4 Ag1 3.2383(5) 7_556 ?
Ag4 C4 2.057(3) 2 ?
Ag4 C4 2.057(3) . ?
Fe1 N1 1.955(2) . ?
Fe1 N2 1.941(3) . ?
Fe1 N3 1.946(2) . ?
Fe1 N4 1.941(3) . ?
Fe1 N5 1.992(2) . ?
Fe1 N8 1.997(2) 4_545 ?
O1 C10 1.365(3) . ?
O1 C11 1.374(3) . ?
N1 C1 1.145(4) . ?
N2 C2 1.148(4) . ?
N3 C3 1.144(4) . ?
N4 C4 1.146(4) . ?
N5 C5 1.356(3) . ?
N5 C9 1.344(3) . ?
N6 N7 1.396(3) . ?
N6 C10 1.289(4) . ?
N7 C11 1.290(4) . ?
N8 Fe1 1.997(2) 4 ?
N8 C14 1.345(3) . ?
N8 C15 1.348(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(4) . ?
C7 C8 1.387(4) . ?
C7 C10 1.457(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.455(4) . ?
C12 C13 1.391(4) . ?
C12 C16 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.359(5) . ?
C17 C26 1.417(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(5) . ?
C21 C22 1.411(5) . ?
C21 C26 1.418(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.417(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.360(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(5) . ?
C27 C31 1.408(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(5) 5_666 ?
C29 C28 1.405(5) 5_666 ?
C29 H29 0.9500 . ?
C29 C30 1.354(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.418(5) . ?
C31 C31 1.425(6) 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
C1 Ag1 Ag4 92.30(8) 2_656 7_556 ?
C1 Ag1 Ag4 92.30(8) . 7_556 ?
C1 Ag1 C1 175.40(16) . 2_656 ?
C2 Ag2 Ag3 93.28(8) 2_655 7 ?
C2 Ag2 Ag3 93.28(8) . 7 ?
C2 Ag2 C2 173.44(15) . 2_655 ?
C3 Ag3 Ag2 89.76(8) 2_554 7 ?
C3 Ag3 Ag2 89.76(8) . 7 ?
C3 Ag3 C3 179.52(16) . 2_554 ?
C4 Ag4 Ag1 91.14(8) 2 7_556 ?
C4 Ag4 Ag1 91.14(8) . 7_556 ?
C4 Ag4 C4 177.73(16) . 2 ?
N1 Fe1 N5 90.30(9) . . ?
N1 Fe1 N8 90.24(9) . 4_545 ?
N2 Fe1 N1 88.97(10) . . ?
N2 Fe1 N3 90.89(10) . . ?
N2 Fe1 N5 89.75(9) . . ?
N2 Fe1 N8 90.23(9) . 4_545 ?
N3 Fe1 N1 179.69(11) . . ?
N3 Fe1 N5 89.97(9) . . ?
N3 Fe1 N8 89.48(9) . 4_545 ?
N4 Fe1 N1 90.38(10) . . ?
N4 Fe1 N2 178.05(9) . . ?
N4 Fe1 N3 89.77(10) . . ?
N4 Fe1 N5 88.42(9) . . ?
N4 Fe1 N8 91.61(9) . 4_545 ?
N5 Fe1 N8 179.45(11) . 4_545 ?
C10 O1 C11 101.3(2) . . ?
C1 N1 Fe1 177.7(2) . . ?
C2 N2 Fe1 174.5(2) . . ?
C3 N3 Fe1 177.0(2) . . ?
C4 N4 Fe1 172.1(2) . . ?
C5 N5 Fe1 119.88(18) . . ?
C9 N5 Fe1 122.99(19) . . ?
C9 N5 C5 117.1(2) . . ?
C10 N6 N7 105.8(2) . . ?
C11 N7 N6 106.7(2) . . ?
C14 N8 Fe1 119.89(18) . 4 ?
C14 N8 C15 117.0(2) . . ?
C15 N8 Fe1 123.10(18) . 4 ?
N1 C1 Ag1 176.5(3) . . ?
N2 C2 Ag2 173.7(3) . . ?
N3 C3 Ag3 174.8(3) . . ?
N4 C4 Ag4 174.0(3) . . ?
N5 C5 H5 118.6 . . ?
N5 C5 C6 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C10 117.6(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 C10 124.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
N5 C9 C8 123.3(3) . . ?
N5 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
O1 C10 C7 121.3(2) . . ?
N6 C10 O1 113.5(2) . . ?
N6 C10 C7 125.2(3) . . ?
O1 C11 C12 121.8(2) . . ?
N7 C11 O1 112.6(2) . . ?
N7 C11 C12 125.7(2) . . ?
C13 C12 C11 116.7(2) . . ?
C16 C12 C11 125.2(2) . . ?
C16 C12 C13 118.1(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
N8 C14 C13 123.0(3) . . ?
N8 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
N8 C15 H15 118.2 . . ?
N8 C15 C16 123.6(3) . . ?
C16 C15 H15 118.2 . . ?
C12 C16 H16 120.7 . . ?
C15 C16 C12 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C26 121.9(3) . . ?
C26 C17 H17 119.1 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C26 119.2(3) . . ?
C22 C21 C20 122.5(3) . . ?
C22 C21 C26 118.4(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C17 C26 C21 117.8(3) . . ?
C25 C26 C17 123.0(3) . . ?
C25 C26 C21 119.2(3) . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C31 121.4(4) . . ?
C31 C27 H27 119.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(4) . 5_666 ?
C29 C28 H28 120.0 5_666 . ?
C28 C29 H29 119.9 5_666 . ?
C30 C29 C28 120.2(4) . 5_666 ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(3) . . ?
C31 C30 H30 119.2 . . ?
C27 C31 C30 123.2(3) . . ?
C27 C31 C31 118.8(4) . 5_666 ?
C30 C31 C31 118.0(4) . 5_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 176.8(2) . . . . ?
Fe1 N5 C9 C8 -177.2(2) . . . . ?
Fe1 N8 C14 C13 -176.3(2) 4 . . . ?
Fe1 N8 C15 C16 177.7(2) 4 . . . ?
O1 C11 C12 C13 170.7(2) . . . . ?
O1 C11 C12 C16 -7.7(5) . . . . ?
N5 C5 C6 C7 0.5(5) . . . . ?
N6 N7 C11 O1 -0.7(3) . . . . ?
N6 N7 C11 C12 177.3(3) . . . . ?
N7 N6 C10 O1 0.9(3) . . . . ?
N7 N6 C10 C7 -179.5(3) . . . . ?
N7 C11 C12 C13 -7.2(4) . . . . ?
N7 C11 C12 C16 174.4(3) . . . . ?
N8 C15 C16 C12 -1.5(4) . . . . ?
C5 N5 C9 C8 1.1(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C5 C6 C7 C10 -178.3(3) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C10 O1 -165.3(3) . . . . ?
C6 C7 C10 N6 15.1(5) . . . . ?
C7 C8 C9 N5 0.4(5) . . . . ?
C8 C7 C10 O1 15.5(4) . . . . ?
C8 C7 C10 N6 -164.0(3) . . . . ?
C9 N5 C5 C6 -1.5(4) . . . . ?
C10 O1 C11 N7 1.2(3) . . . . ?
C10 O1 C11 C12 -176.9(3) . . . . ?
C10 N6 N7 C11 -0.1(3) . . . . ?
C10 C7 C8 C9 177.8(3) . . . . ?
C11 O1 C10 N6 -1.3(3) . . . . ?
C11 O1 C10 C7 179.1(3) . . . . ?
C11 C12 C13 C14 -178.8(3) . . . . ?
C11 C12 C16 C15 -179.9(3) . . . . ?
C12 C13 C14 N8 -1.6(4) . . . . ?
C13 C12 C16 C15 1.7(4) . . . . ?
C14 N8 C15 C16 -0.3(4) . . . . ?
C15 N8 C14 C13 1.8(4) . . . . ?
C16 C12 C13 C14 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C17 C26 C21 2.2(5) . . . . ?
C18 C17 C26 C25 179.8(3) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 C22 -179.5(3) . . . . ?
C19 C20 C21 C26 -0.7(5) . . . . ?
C20 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C26 C17 -1.2(4) . . . . ?
C20 C21 C26 C25 -178.9(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C21 C26 C17 177.6(3) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C17 -177.2(3) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C17 C18 C19 -1.1(5) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C28 C27 C31 C30 -179.1(3) . . . . ?
C28 C27 C31 C31 -0.3(6) . . . 5_666 ?
C28 C29 C30 C31 -0.4(5) 5_666 . . . ?
C29 C30 C31 C27 -180.0(3) . . . . ?
C29 C30 C31 C31 1.2(6) . . . 5_666 ?
C31 C27 C28 C29 -0.5(6) . . . 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_1-naph-298K
_database_code_depnum_ccdc_archive 'CCDC 1913113'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C10 H8)'
_chemical_formula_sum            'C31 H20 Ag2 Fe N8 O'
_chemical_formula_weight         792.14
_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                   21.0563(12)
_cell_length_b                   28.9371(17)
_cell_length_c                   14.1011(14)
_cell_angle_alpha                90
_cell_angle_beta                 131.4150(10)
_cell_angle_gamma                90
_cell_volume                     6443.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0663 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.7102. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41739
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.469
_diffrn_ambient_temperature      298.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-III 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                4832
_reflns_number_total             7353
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.092
_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)+(0.0341P)²+37.3501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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 0.5000 0.20781(3) 0.7500 0.0657(2) Uani 1 2 d S T P . .
Ag2 Ag 0.5000 0.21514(2) 0.2500 0.0727(2) Uani 1 2 d S T P . .
Ag3 Ag 0.0000 0.17799(2) -0.2500 0.0658(2) Uani 1 2 d S T P . .
Ag4 Ag 0.0000 0.17886(2) 0.2500 0.0687(2) Uani 1 2 d S T P . .
Fe1 Fe 0.25048(4) 0.19045(2) 0.24994(6) 0.02862(15) Uani 1 1 d . . . . .
O1 O 0.1943(2) 0.44025(11) 0.2185(3) 0.0455(8) Uani 1 1 d . . . . .
N1 N 0.3480(3) 0.20132(16) 0.4507(4) 0.0498(11) Uani 1 1 d . . . . .
N2 N 0.3438(3) 0.20622(15) 0.2357(5) 0.0516(12) Uani 1 1 d . . . . .
N3 N 0.1536(3) 0.18053(15) 0.0497(4) 0.0485(11) Uani 1 1 d . . . . .
N4 N 0.1574(3) 0.17756(15) 0.2663(5) 0.0488(11) Uani 1 1 d . . . . .
N5 N 0.2173(2) 0.26435(13) 0.2234(4) 0.0415(10) Uani 1 1 d . . . . .
N6 N 0.0657(3) 0.41665(14) 0.1298(5) 0.0537(12) Uani 1 1 d . . . . .
N7 N 0.0673(3) 0.46504(14) 0.1341(5) 0.0525(12) Uani 1 1 d . . . . .
N8 N 0.2184(2) 0.61690(13) 0.2275(4) 0.0343(9) Uani 1 1 d . . . . .
C1 C 0.4014(4) 0.2047(2) 0.5576(5) 0.0542(14) Uani 1 1 d . . . . .
C2 C 0.3984(4) 0.2113(2) 0.2393(7) 0.0627(17) Uani 1 1 d . . . . .
C3 C 0.0995(4) 0.17824(19) -0.0574(6) 0.0576(15) Uani 1 1 d . . . . .
C4 C 0.1031(4) 0.17704(19) 0.2644(6) 0.0572(15) Uani 1 1 d . . . . .
C5 C 0.1350(3) 0.27709(17) 0.1477(6) 0.0511(14) Uani 1 1 d . . . . .
H5 H 0.0939 0.2541 0.1041 0.061 Uiso 1 1 calc R . . . .
C6 C 0.1092(3) 0.32187(17) 0.1318(6) 0.0525(14) Uani 1 1 d . . . . .
H6 H 0.0519 0.3291 0.0782 0.063 Uiso 1 1 calc R . . . .
C7 C 0.1700(3) 0.35644(17) 0.1970(5) 0.0464(12) Uani 1 1 d . . . . .
C8 C 0.2535(4) 0.34456(18) 0.2713(6) 0.0631(17) Uani 1 1 d . . . . .
H8 H 0.2957 0.3669 0.3138 0.076 Uiso 1 1 calc R . . . .
C9 C 0.2734(4) 0.29755(18) 0.2815(6) 0.0590(16) Uani 1 1 d . . . . .
H9 H 0.3302 0.2895 0.3330 0.071 Uiso 1 1 calc R . . . .
C10 C 0.1413(3) 0.40419(17) 0.1812(5) 0.0455(12) Uani 1 1 d . . . . .
C11 C 0.1427(3) 0.47718(17) 0.1855(5) 0.0435(12) Uani 1 1 d . . . . .
C12 C 0.1726(3) 0.52461(17) 0.2035(5) 0.0407(11) Uani 1 1 d . . . . .
C13 C 0.1131(3) 0.55945(17) 0.1541(5) 0.0471(12) Uani 1 1 d . . . . .
H13 H 0.0570 0.5524 0.1130 0.056 Uiso 1 1 calc R . . . .
C14 C 0.1380(3) 0.60487(17) 0.1668(5) 0.0456(12) Uani 1 1 d . . . . .
H14 H 0.0975 0.6280 0.1318 0.055 Uiso 1 1 calc R . . . .
C15 C 0.2757(3) 0.58264(16) 0.2763(5) 0.0396(11) Uani 1 1 d . . . . .
H15 H 0.3318 0.5905 0.3201 0.048 Uiso 1 1 calc R . . . .
C16 C 0.2554(3) 0.53637(16) 0.2647(5) 0.0417(11) Uani 1 1 d . . . . .
H16 H 0.2965 0.5137 0.2974 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3045(6) 0.5181(4) 0.0366(8) 0.099(3) Uani 1 1 d . . . . .
H17 H 0.3579 0.5092 0.0681 0.119 Uiso 1 1 calc R . . . .
C18 C 0.2857(8) 0.5629(4) 0.0255(9) 0.110(3) Uani 1 1 d . . . . .
H18 H 0.3281 0.5842 0.0536 0.132 Uiso 1 1 calc R . . . .
C19 C 0.2086(10) 0.5794(4) -0.0241(10) 0.119(4) Uani 1 1 d . . . . .
H19 H 0.1981 0.6110 -0.0322 0.143 Uiso 1 1 calc R . . . .
C20 C 0.1467(7) 0.5479(4) -0.0621(8) 0.104(3) Uani 1 1 d . . . . .
H20 H 0.0936 0.5583 -0.0956 0.125 Uiso 1 1 calc R . . . .
C21 C 0.1633(5) 0.4993(3) -0.0503(6) 0.082(2) Uani 1 1 d . . . . .
C22 C 0.1021(6) 0.4652(4) -0.0883(8) 0.104(3) Uani 1 1 d . . . . .
H22 H 0.0486 0.4744 -0.1212 0.124 Uiso 1 1 calc R . . . .
C23 C 0.1197(8) 0.4198(4) -0.0779(9) 0.112(3) Uani 1 1 d . . . . .
H23 H 0.0785 0.3980 -0.1040 0.135 Uiso 1 1 calc R . . . .
C24 C 0.2012(8) 0.4054(4) -0.0271(9) 0.108(3) Uani 1 1 d . . . . .
H24 H 0.2127 0.3740 -0.0215 0.130 Uiso 1 1 calc R . . . .
C25 C 0.2619(6) 0.4363(3) 0.0132(7) 0.085(2) Uani 1 1 d . . . . .
H25 H 0.3156 0.4261 0.0490 0.102 Uiso 1 1 calc R . . . .
C26 C 0.2452(5) 0.4844(3) 0.0017(6) 0.074(2) Uani 1 1 d . . . . .
C27 C 0.4621(9) 0.4694(7) 0.3588(14) 0.156(5) Uani 1 1 d . . . . .
H27 H 0.4443 0.4756 0.2797 0.188 Uiso 1 1 calc R . . . .
C28 C 0.4600(9) 0.4251(7) 0.3909(16) 0.161(6) Uani 1 1 d . . . . .
H28 H 0.4437 0.4017 0.3336 0.193 Uiso 1 1 calc R . . . .
C29 C 0.5205(7) 0.5862(5) 0.5024(17) 0.143(5) Uani 1 1 d . . . . .
H29 H 0.5245 0.6167 0.4858 0.172 Uiso 1 1 calc R . . . .
C30 C 0.4945(7) 0.5523(6) 0.4175(13) 0.138(4) Uani 1 1 d . . . . .
H30 H 0.4788 0.5598 0.3403 0.165 Uiso 1 1 calc R . . . .
C31 C 0.4906(5) 0.5047(5) 0.4443(8) 0.098(3) 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 Ag4 3.2794(11) 7_556 ?
Ag1 C1 2.055(6) 2_656 ?
Ag1 C1 2.055(6) . ?
Ag2 Ag3 3.0922(10) 7 ?
Ag2 C2 2.047(6) . ?
Ag2 C2 2.047(6) 2_655 ?
Ag3 Ag2 3.0924(10) 7 ?
Ag3 C3 2.058(6) . ?
Ag3 C3 2.058(6) 2_554 ?
Ag4 Ag1 3.2795(11) 7_556 ?
Ag4 C4 2.043(6) . ?
Ag4 C4 2.043(6) 2 ?
Fe1 N1 2.154(5) . ?
Fe1 N2 2.152(4) . ?
Fe1 N3 2.144(4) . ?
Fe1 N4 2.153(4) . ?
Fe1 N5 2.204(4) . ?
Fe1 N8 2.188(4) 4_545 ?
O1 C10 1.355(6) . ?
O1 C11 1.368(6) . ?
N1 C1 1.142(7) . ?
N2 C2 1.126(7) . ?
N3 C3 1.143(7) . ?
N4 C4 1.125(7) . ?
N5 C5 1.352(6) . ?
N5 C9 1.307(7) . ?
N6 N7 1.401(6) . ?
N6 C10 1.289(7) . ?
N7 C11 1.284(7) . ?
N8 Fe1 2.188(4) 4 ?
N8 C14 1.342(6) . ?
N8 C15 1.347(6) . ?
C5 C6 1.365(7) . ?
C6 C7 1.388(7) . ?
C7 C8 1.367(7) . ?
C7 C10 1.465(7) . ?
C8 C9 1.403(7) . ?
C11 C12 1.461(7) . ?
C12 C13 1.384(7) . ?
C12 C16 1.383(7) . ?
C13 C14 1.383(7) . ?
C15 C16 1.382(7) . ?
C17 C18 1.334(13) . ?
C17 C26 1.393(12) . ?
C18 C19 1.360(15) . ?
C19 C20 1.376(14) . ?
C20 C21 1.433(12) . ?
C21 C22 1.415(12) . ?
C21 C26 1.423(10) . ?
C22 C23 1.346(14) . ?
C23 C24 1.416(14) . ?
C24 C25 1.341(13) . ?
C25 C26 1.418(10) . ?
C27 C28 1.368(19) . ?
C27 C31 1.379(16) . ?
C28 C29 1.312(18) 5_666 ?
C29 C28 1.312(18) 5_666 ?
C29 C30 1.352(16) . ?
C30 C31 1.446(15) . ?
C31 C31 1.369(18) 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
C1 Ag1 Ag4 92.49(16) 2_656 7_556 ?
C1 Ag1 Ag4 92.49(16) . 7_556 ?
C1 Ag1 C1 175.0(3) . 2_656 ?
C2 Ag2 Ag3 93.13(17) 2_655 7 ?
C2 Ag2 Ag3 93.13(17) . 7 ?
C2 Ag2 C2 173.7(3) 2_655 . ?
C3 Ag3 Ag2 89.80(16) 2_554 7 ?
C3 Ag3 Ag2 89.80(16) . 7 ?
C3 Ag3 C3 179.6(3) . 2_554 ?
C4 Ag4 Ag1 91.47(16) . 7_556 ?
C4 Ag4 Ag1 91.47(16) 2 7_556 ?
C4 Ag4 C4 177.1(3) 2 . ?
N1 Fe1 N5 90.06(16) . . ?
N1 Fe1 N8 91.00(16) . 4_545 ?
N2 Fe1 N1 87.49(18) . . ?
N2 Fe1 N4 177.66(17) . . ?
N2 Fe1 N5 89.15(16) . . ?
N2 Fe1 N8 90.89(15) . 4_545 ?
N3 Fe1 N1 179.27(18) . . ?
N3 Fe1 N2 92.17(19) . . ?
N3 Fe1 N4 88.70(18) . . ?
N3 Fe1 N5 89.29(16) . . ?
N3 Fe1 N8 89.66(15) . 4_545 ?
N4 Fe1 N1 91.62(18) . . ?
N4 Fe1 N5 88.69(16) . . ?
N4 Fe1 N8 91.29(15) . 4_545 ?
N8 Fe1 N5 178.95(17) 4_545 . ?
C10 O1 C11 101.8(4) . . ?
C1 N1 Fe1 176.2(5) . . ?
C2 N2 Fe1 172.4(5) . . ?
C3 N3 Fe1 175.0(5) . . ?
C4 N4 Fe1 169.2(5) . . ?
C5 N5 Fe1 119.7(3) . . ?
C9 N5 Fe1 123.6(3) . . ?
C9 N5 C5 116.7(4) . . ?
C10 N6 N7 105.7(4) . . ?
C11 N7 N6 106.4(4) . . ?
C14 N8 Fe1 118.4(3) . 4 ?
C14 N8 C15 117.4(4) . . ?
C15 N8 Fe1 124.1(3) . 4 ?
N1 C1 Ag1 177.2(5) . . ?
N2 C2 Ag2 175.5(5) . . ?
N3 C3 Ag3 176.6(5) . . ?
N4 C4 Ag4 176.0(6) . . ?
N5 C5 C6 123.4(5) . . ?
C5 C6 C7 118.9(5) . . ?
C6 C7 C10 118.2(5) . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 C10 123.1(5) . . ?
C7 C8 C9 117.9(5) . . ?
N5 C9 C8 124.3(5) . . ?
O1 C10 C7 121.1(5) . . ?
N6 C10 O1 113.4(4) . . ?
N6 C10 C7 125.5(5) . . ?
O1 C11 C12 121.4(5) . . ?
N7 C11 O1 112.7(4) . . ?
N7 C11 C12 125.8(5) . . ?
C13 C12 C11 117.0(4) . . ?
C16 C12 C11 124.1(5) . . ?
C16 C12 C13 118.9(5) . . ?
C14 C13 C12 119.2(5) . . ?
N8 C14 C13 122.7(5) . . ?
N8 C15 C16 123.4(4) . . ?
C15 C16 C12 118.4(4) . . ?
C18 C17 C26 120.8(10) . . ?
C17 C18 C19 124.2(11) . . ?
C18 C19 C20 118.0(11) . . ?
C19 C20 C21 120.6(9) . . ?
C22 C21 C20 123.3(9) . . ?
C22 C21 C26 118.2(9) . . ?
C26 C21 C20 118.5(9) . . ?
C23 C22 C21 121.5(9) . . ?
C22 C23 C24 119.8(10) . . ?
C25 C24 C23 120.9(9) . . ?
C24 C25 C26 120.8(8) . . ?
C17 C26 C21 117.9(8) . . ?
C17 C26 C25 123.3(8) . . ?
C25 C26 C21 118.8(8) . . ?
C28 C27 C31 119.7(15) . . ?
C29 C28 C27 124.0(17) 5_666 . ?
C28 C29 C30 118.0(15) 5_666 . ?
C29 C30 C31 121.3(13) . . ?
C27 C31 C30 123.0(11) . . ?
C31 C31 C27 119.0(16) 5_666 . ?
C31 C31 C30 117.8(14) 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_1-naph-211K
_database_code_depnum_ccdc_archive 'CCDC 1913111'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 Ag4 Fe2 N16 O2, 3(C10 H8)'
_chemical_formula_sum            'C62 H40 Ag4 Fe2 N16 O2'
_chemical_formula_weight         1584.28
_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      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                   15.5150(19)
_cell_length_b                   17.552(2)
_cell_length_c                   13.9024(16)
_cell_angle_alpha                67.038(4)
_cell_angle_beta                 90.558(4)
_cell_angle_gamma                64.872(4)
_cell_volume                     3085.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    211(2)
_cell_measurement_theta_max      26.797
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.0950
_exptl_absorpt_correction_T_min  0.0589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1045 before and 0.0793 after correction. The Ratio of minimum to maximum transmission is 0.6200. 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    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51532
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         1.423
_diffrn_ambient_temperature      211.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'ω 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                8925
_reflns_number_total             14107
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.908
_refine_diff_density_min         -3.449
_refine_diff_density_rms         0.211
_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     769
_refine_ls_number_reflns         14107
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1040
_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)+(0.0853P)²+65.3088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.2843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C40 \\sim C39: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C9 \\sim C8: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N16) = Uanis(C45)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C36(H36), C37(H37), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47),
  C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
 C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C48(H48), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61)
;
_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 0.29504(8) 0.43001(7) 0.53304(9) 0.0475(3) Uani 1 1 d . . . . .
Ag2 Ag 0.29940(7) 0.41452(8) 1.03898(8) 0.0431(3) Uani 1 1 d . . . . .
Ag3 Ag 0.81563(8) 0.35742(7) 1.06940(8) 0.0424(3) Uani 1 1 d . . . . .
Ag4 Ag 0.81788(8) 0.35647(7) 0.57474(8) 0.0415(3) Uani 1 1 d . . . . .
Fe1 Fe 0.55997(10) 0.38160(10) 0.80757(11) 0.0183(3) Uani 1 1 d . . . . .
Fe2 Fe 0.06092(10) 0.38114(10) 1.30933(12) 0.0193(3) Uani 1 1 d . . . . .
O1 O 0.3625(5) 0.8771(5) 0.5845(6) 0.0292(17) Uani 1 1 d . . . . .
O2 O 0.7547(6) -0.1150(5) 1.0339(7) 0.0338(19) Uani 1 1 d . . . . .
N1 N 0.4610(7) 0.4072(6) 0.6934(7) 0.028(2) Uani 1 1 d . . . . .
N2 N 0.4600(7) 0.3989(6) 0.8940(8) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.6556(7) 0.3595(6) 0.9216(8) 0.028(2) Uani 1 1 d . . . . .
N4 N 0.6590(7) 0.3650(6) 0.7199(7) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5215(6) 0.5209(6) 0.7438(7) 0.0205(18) Uani 1 1 d . . . . .
N6 N 0.5163(8) 0.8320(7) 0.6484(9) 0.042(3) Uani 1 1 d . . . . .
N7 N 0.4673(7) 0.9287(7) 0.6044(9) 0.036(2) Uani 1 1 d . . . . .
N8 N 0.1629(7) 1.2335(6) 0.3922(7) 0.028(2) Uani 1 1 d . . . . .
N9 N 0.9736(7) 0.3607(7) 0.4250(8) 0.032(2) Uani 1 1 d . . . . .
N10 N 0.9798(8) 0.3553(7) 1.2117(9) 0.038(2) Uani 1 1 d . . . . .
N11 N 0.1487(7) 0.4026(7) 1.1929(8) 0.035(2) Uani 1 1 d . . . . .
N12 N 0.1399(7) 0.4146(7) 0.4001(8) 0.036(2) Uani 1 1 d . . . . .
N13 N 0.9532(7) -0.4723(7) 1.2284(8) 0.033(2) Uani 1 1 d . . . . .
N14 N 0.6487(7) -0.1656(7) 1.0172(9) 0.035(2) Uani 1 1 d . . . . .
N15 N 0.6033(7) -0.0685(7) 0.9666(9) 0.036(2) Uani 1 1 d . . . . .
N16 N 0.5974(6) 0.2441(6) 0.8682(7) 0.0226(14) Uani 1 1 d . . . . .
C1 C 0.4024(9) 0.4196(8) 0.6324(11) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.4023(9) 0.4083(8) 0.9448(10) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.7125(9) 0.3559(8) 0.9789(10) 0.034(3) Uani 1 1 d . . . . .
C4 C 0.7152(9) 0.3582(8) 0.6697(10) 0.034(3) Uani 1 1 d . . . . .
C5 C 0.5910(8) 0.5479(8) 0.7374(10) 0.030(2) Uani 1 1 d . . . . .
H5 H 0.6565 0.5016 0.7590 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5719(8) 0.6388(8) 0.7014(10) 0.031(3) Uani 1 1 d . . . . .
H6 H 0.6226 0.6552 0.6968 0.038 Uiso 1 1 calc R . . . .
C7 C 0.4734(9) 0.7076(8) 0.6710(10) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.4015(8) 0.6797(8) 0.6776(11) 0.036(3) Uani 1 1 d . U . . .
H8 H 0.3355 0.7245 0.6574 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4268(9) 0.5859(8) 0.7140(11) 0.041(3) Uani 1 1 d . U . . .
H9 H 0.3778 0.5673 0.7180 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4530(9) 0.8050(8) 0.6377(11) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.3790(9) 0.9529(8) 0.5676(10) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.3024(8) 1.0471(8) 0.5065(9) 0.029(2) Uani 1 1 d . . . . .
C13 C 0.3273(9) 1.1193(8) 0.4822(11) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.3912 1.1056 0.5066 0.043 Uiso 1 1 calc R . . . .
C14 C 0.2575(8) 1.2109(8) 0.4221(10) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.2759 1.2586 0.4013 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1417(8) 1.1627(7) 0.4187(9) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.0767 1.1783 0.3963 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2049(8) 1.0703(8) 0.4747(10) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.1843 1.0242 0.4914 0.037 Uiso 1 1 calc R . . . .
C32 C 0.9206(10) 0.3570(9) 0.4824(10) 0.041(3) Uani 1 1 d . . . . .
C33 C 0.9240(10) 0.3529(9) 1.1601(11) 0.042(3) Uani 1 1 d . . . . .
C34 C 0.2001(9) 0.4100(9) 1.1353(9) 0.035(3) Uani 1 1 d . . . . .
C35 C 0.1917(11) 0.4239(9) 0.4467(11) 0.046(3) Uani 1 1 d . . . . .
C36 C 0.8585(8) -0.4467(8) 1.2113(11) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.8390 -0.4936 1.2385 0.042 Uiso 1 1 calc R . . . .
C37 C 0.7881(9) -0.3565(8) 1.1564(11) 0.038(3) Uani 1 1 d . . . . .
H37 H 0.7223 -0.3429 1.1465 0.046 Uiso 1 1 calc R . . . .
C38 C 0.8126(9) -0.2843(8) 1.1151(10) 0.032(3) Uani 1 1 d . . . . .
C39 C 0.9126(10) -0.3090(10) 1.1334(12) 0.047(3) Uani 1 1 d . U . . .
H39 H 0.9346 -0.2640 1.1054 0.056 Uiso 1 1 calc R . . . .
C40 C 0.9783(8) -0.4049(9) 1.1957(11) 0.041(3) Uani 1 1 d . U . . .
H40 H 1.0442 -0.4214 1.2151 0.050 Uiso 1 1 calc R . . . .
C41 C 0.7376(9) -0.1889(8) 1.0549(10) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.6677(8) -0.0410(8) 0.9791(9) 0.031(3) Uani 1 1 d . . . . .
C43 C 0.6480(8) 0.0550(8) 0.9420(8) 0.027(2) Uani 1 1 d . . . . .
C44 C 0.5515(8) 0.1239(8) 0.8991(9) 0.032(3) Uani 1 1 d . . . . .
H44 H 0.5020 0.1075 0.8930 0.038 Uiso 1 1 calc R . . . .
C45 C 0.5296(7) 0.2161(7) 0.8656(9) 0.0226(14) Uani 1 1 d . . . . .
H45 H 0.4640 0.2617 0.8397 0.027 Uiso 1 1 calc R . . . .
C46 C 0.6934(7) 0.1772(8) 0.9094(9) 0.025(2) Uani 1 1 d . . . . .
H46 H 0.7420 0.1955 0.9110 0.030 Uiso 1 1 calc R . . . .
C47 C 0.7192(8) 0.0817(8) 0.9489(9) 0.029(2) Uani 1 1 d . . . . .
H47 H 0.7844 0.0362 0.9798 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4317(14) 0.9320(14) 0.3428(13) 0.063(5) Uani 1 1 d . . . . .
H17 H 0.4776 0.9515 0.3525 0.076 Uiso 1 1 calc R . . . .
C18 C 0.4591(13) 0.8400(13) 0.3818(13) 0.063(4) Uani 1 1 d . . . . .
H18 H 0.5239 0.7966 0.4180 0.076 Uiso 1 1 calc R . . . .
C19 C 0.3955(13) 0.8081(13) 0.3702(14) 0.062(4) Uani 1 1 d . . . . .
H19 H 0.4176 0.7434 0.3976 0.074 Uiso 1 1 calc R . . . .
C20 C 0.2964(13) 0.8704(11) 0.3177(12) 0.055(4) Uani 1 1 d . . . . .
H20 H 0.2517 0.8483 0.3128 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2678(10) 0.9686(10) 0.2724(10) 0.042(3) Uani 1 1 d . . . . .
C22 C 0.1759(11) 1.0345(13) 0.2160(13) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.1302 1.0156 0.2039 0.068 Uiso 1 1 calc R . . . .
C23 C 0.1494(13) 1.1263(14) 0.1771(14) 0.063(5) Uani 1 1 d . . . . .
H23 H 0.0845 1.1689 0.1409 0.076 Uiso 1 1 calc R . . . .
C24 C 0.2081(15) 1.1605(13) 0.1864(14) 0.066(5) Uani 1 1 d . . . . .
H24 H 0.1861 1.2253 0.1560 0.080 Uiso 1 1 calc R . . . .
C25 C 0.3047(14) 1.0973(13) 0.2431(13) 0.059(5) Uani 1 1 d . . . . .
H25 H 0.3478 1.1202 0.2510 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3383(11) 0.9977(12) 0.2893(12) 0.052(4) Uani 1 1 d . . . . .
C27 C -0.0471(16) 1.1011(16) 0.3664(17) 0.081(6) Uani 1 1 d . . . . .
H27 H -0.0372 1.1140 0.2964 0.098 Uiso 1 1 calc R . . . .
C28 C -0.1096(16) 1.1705(18) 0.389(2) 0.091(7) Uani 1 1 d . . . . .
H28 H -0.1460 1.2310 0.3331 0.109 Uiso 1 1 calc R . . . .
C29 C -0.1200(16) 1.1539(18) 0.488(2) 0.094(7) Uani 1 1 d . . . . .
H29 H -0.1637 1.2033 0.5018 0.113 Uiso 1 1 calc R . . . .
C30 C 0.0688(16) 0.9334(17) 0.4291(17) 0.081(6) Uani 1 1 d . . . . .
H30 H 0.0772 0.9429 0.3592 0.097 Uiso 1 1 calc R . . . .
C31 C 0.0034(12) 1.0092(13) 0.4482(12) 0.058(4) Uani 1 1 d . . . . .
C48 C 0.6359(13) -0.0749(15) 1.2260(14) 0.065(5) Uani 1 1 d . . . . .
H48 H 0.5724 -0.0579 1.1955 0.078 Uiso 1 1 calc R . . . .
C49 C 0.6993(15) -0.1658(14) 1.2803(14) 0.066(5) Uani 1 1 d . . . . .
H49 H 0.6799 -0.2117 1.2895 0.080 Uiso 1 1 calc R . . . .
C50 C 0.7995(15) -0.1928(13) 1.3251(12) 0.065(5) Uani 1 1 d . . . . .
H50 H 0.8448 -0.2563 1.3632 0.078 Uiso 1 1 calc R . . . .
C51 C 0.8256(11) -0.1278(11) 1.3119(11) 0.049(4) Uani 1 1 d . . . . .
H51 H 0.8905 -0.1471 1.3407 0.059 Uiso 1 1 calc R . . . .
C52 C 0.7627(10) -0.0311(10) 1.2572(10) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.7861(12) 0.0396(12) 1.2475(13) 0.056(4) Uani 1 1 d . . . . .
H53 H 0.8487 0.0227 1.2808 0.068 Uiso 1 1 calc R . . . .
C54 C 0.7239(15) 0.1298(13) 1.1933(14) 0.070(5) Uani 1 1 d . . . . .
H54 H 0.7448 0.1750 1.1830 0.084 Uiso 1 1 calc R . . . .
C55 C 0.6230(15) 0.1593(13) 1.1496(13) 0.068(5) Uani 1 1 d . . . . .
H55 H 0.5769 0.2228 1.1153 0.082 Uiso 1 1 calc R . . . .
C56 C 0.5997(13) 0.0940(13) 1.1602(11) 0.065(5) Uani 1 1 d . . . . .
H56 H 0.5355 0.1129 1.1298 0.077 Uiso 1 1 calc R . . . .
C57 C 0.6621(10) -0.0020(12) 1.2129(10) 0.049(4) Uani 1 1 d . . . . .
C58 C 1.0566(14) -0.1033(16) 0.9722(19) 0.078(6) Uani 1 1 d . . . . .
H58 H 1.0777 -0.1166 0.9148 0.093 Uiso 1 1 calc R . . . .
C59 C 1.0682(12) -0.1753(15) 1.066(2) 0.077(6) Uani 1 1 d . . . . .
H59 H 1.0994 -0.2374 1.0749 0.092 Uiso 1 1 calc R . . . .
C60 C 1.0333(13) -0.1549(17) 1.1472(17) 0.078(6) Uani 1 1 d . . . . .
H60 H 1.0382 -0.2034 1.2118 0.094 Uiso 1 1 calc R . . . .
C61 C 0.9917(14) -0.0659(17) 1.1366(15) 0.077(6) Uani 1 1 d . . . . .
H61 H 0.9660 -0.0536 1.1930 0.092 Uiso 1 1 calc R . . . .
C62 C 0.9862(12) 0.0086(13) 1.0432(13) 0.059(4) 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 Ag4 3.0581(15) 2_666 ?
Ag1 C1 2.053(12) . ?
Ag1 C35 2.056(14) . ?
Ag2 Ag3 3.2639(15) 2_667 ?
Ag2 C2 2.068(13) . ?
Ag2 C34 2.058(12) . ?
Ag3 Ag2 3.2639(15) 2_667 ?
Ag3 C3 2.042(12) . ?
Ag3 C33 2.047(13) . ?
Ag4 Ag1 3.0581(15) 2_666 ?
Ag4 C4 2.076(12) . ?
Ag4 C32 2.057(13) . ?
Fe1 N1 1.971(10) . ?
Fe1 N2 1.966(10) . ?
Fe1 N3 1.962(9) . ?
Fe1 N4 1.965(9) . ?
Fe1 N5 2.045(8) . ?
Fe1 N16 2.021(9) . ?
Fe2 N8 2.167(9) 1_546 ?
Fe2 N9 2.133(10) 1_456 ?
Fe2 N10 2.137(10) 1_455 ?
Fe2 N11 2.150(10) . ?
Fe2 N12 2.144(10) 1_556 ?
Fe2 N13 2.175(10) 1_465 ?
O1 C10 1.364(14) . ?
O1 C11 1.392(14) . ?
O2 C41 1.355(14) . ?
O2 C42 1.344(13) . ?
N1 C1 1.127(15) . ?
N2 C2 1.142(15) . ?
N3 C3 1.148(14) . ?
N4 C4 1.119(15) . ?
N5 C5 1.342(14) . ?
N5 C9 1.352(14) . ?
N6 N7 1.386(14) . ?
N6 C10 1.287(16) . ?
N7 C11 1.281(16) . ?
N8 Fe2 2.167(9) 1_564 ?
N8 C14 1.360(15) . ?
N8 C15 1.334(14) . ?
N9 Fe2 2.133(10) 1_654 ?
N9 C32 1.156(16) . ?
N10 Fe2 2.137(10) 1_655 ?
N10 C33 1.143(16) . ?
N11 C34 1.146(15) . ?
N12 Fe2 2.144(10) 1_554 ?
N12 C35 1.130(16) . ?
N13 Fe2 2.175(10) 1_645 ?
N13 C36 1.330(15) . ?
N13 C40 1.317(16) . ?
N14 N15 1.390(14) . ?
N14 C41 1.298(16) . ?
N15 C42 1.317(16) . ?
N16 C45 1.343(13) . ?
N16 C46 1.377(13) . ?
C5 C6 1.362(16) . ?
C6 C7 1.413(17) . ?
C7 C8 1.386(17) . ?
C7 C10 1.470(17) . ?
C8 C9 1.385(17) . ?
C11 C12 1.444(17) . ?
C12 C13 1.397(16) . ?
C12 C16 1.405(16) . ?
C13 C14 1.383(17) . ?
C15 C16 1.360(16) . ?
C36 C37 1.362(17) . ?
C37 C38 1.388(17) . ?
C38 C39 1.412(18) . ?
C38 C41 1.446(17) . ?
C39 C40 1.418(18) . ?
C42 C43 1.443(17) . ?
C43 C44 1.393(16) . ?
C43 C47 1.386(16) . ?
C44 C45 1.376(16) . ?
C46 C47 1.408(16) . ?
C17 C18 1.35(2) . ?
C17 C26 1.37(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.42(2) . ?
C20 C21 1.44(2) . ?
C21 C22 1.36(2) . ?
C21 C26 1.442(19) . ?
C22 C23 1.35(2) . ?
C23 C24 1.31(3) . ?
C24 C25 1.41(3) . ?
C25 C26 1.44(2) . ?
C27 C28 1.35(3) . ?
C27 C31 1.41(3) . ?
C28 C29 1.32(3) . ?
C29 C30 1.37(3) 2_576 ?
C30 C29 1.37(3) 2_576 ?
C30 C31 1.42(3) . ?
C31 C31 1.36(3) 2_576 ?
C48 C49 1.34(3) . ?
C48 C57 1.45(2) . ?
C49 C50 1.47(3) . ?
C50 C51 1.32(2) . ?
C51 C52 1.41(2) . ?
C52 C53 1.40(2) . ?
C52 C57 1.461(19) . ?
C53 C54 1.33(2) . ?
C54 C55 1.46(3) . ?
C55 C56 1.30(3) . ?
C56 C57 1.40(2) . ?
C58 C59 1.36(3) . ?
C58 C62 1.43(3) 2_757 ?
C59 C60 1.36(3) . ?
C60 C61 1.36(3) . ?
C61 C62 1.41(3) . ?
C62 C58 1.43(3) 2_757 ?
C62 C62 1.38(3) 2_757 ?

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 Ag4 96.5(3) . 2_666 ?
C1 Ag1 C35 172.9(5) . . ?
C35 Ag1 Ag4 90.0(4) . 2_666 ?
C2 Ag2 Ag3 94.2(3) . 2_667 ?
C34 Ag2 Ag3 90.1(4) . 2_667 ?
C34 Ag2 C2 175.5(5) . . ?
C3 Ag3 Ag2 90.4(3) . 2_667 ?
C3 Ag3 C33 177.2(5) . . ?
C33 Ag3 Ag2 92.0(4) . 2_667 ?
C4 Ag4 Ag1 87.5(3) . 2_666 ?
C32 Ag4 Ag1 91.7(4) . 2_666 ?
C32 Ag4 C4 178.3(5) . . ?
N1 Fe1 N5 89.7(4) . . ?
N1 Fe1 N16 89.5(4) . . ?
N2 Fe1 N1 88.0(4) . . ?
N2 Fe1 N5 90.7(4) . . ?
N2 Fe1 N16 89.7(4) . . ?
N3 Fe1 N1 178.2(4) . . ?
N3 Fe1 N2 90.8(4) . . ?
N3 Fe1 N4 89.7(4) . . ?
N3 Fe1 N5 89.0(4) . . ?
N3 Fe1 N16 91.8(4) . . ?
N4 Fe1 N1 91.5(4) . . ?
N4 Fe1 N2 179.5(4) . . ?
N4 Fe1 N5 89.1(4) . . ?
N4 Fe1 N16 90.5(4) . . ?
N16 Fe1 N5 179.1(4) . . ?
N8 Fe2 N13 177.4(4) 1_546 1_465 ?
N9 Fe2 N8 88.8(4) 1_456 1_546 ?
N9 Fe2 N10 89.4(4) 1_456 1_455 ?
N9 Fe2 N11 179.6(4) 1_456 . ?
N9 Fe2 N12 92.2(4) 1_456 1_556 ?
N9 Fe2 N13 88.9(4) 1_456 1_465 ?
N10 Fe2 N8 91.2(4) 1_455 1_546 ?
N10 Fe2 N11 90.9(4) 1_455 . ?
N10 Fe2 N12 176.8(4) 1_455 1_556 ?
N10 Fe2 N13 87.4(4) 1_455 1_465 ?
N11 Fe2 N8 91.4(4) . 1_546 ?
N11 Fe2 N13 90.8(4) . 1_465 ?
N12 Fe2 N8 91.6(4) 1_556 1_546 ?
N12 Fe2 N11 87.5(4) 1_556 . ?
N12 Fe2 N13 89.9(4) 1_556 1_465 ?
C10 O1 C11 100.3(9) . . ?
C42 O2 C41 103.3(9) . . ?
C1 N1 Fe1 176.3(10) . . ?
C2 N2 Fe1 179.5(12) . . ?
C3 N3 Fe1 171.4(10) . . ?
C4 N4 Fe1 177.7(10) . . ?
C5 N5 Fe1 119.5(7) . . ?
C5 N5 C9 119.5(10) . . ?
C9 N5 Fe1 120.8(8) . . ?
C10 N6 N7 106.8(10) . . ?
C11 N7 N6 106.2(10) . . ?
C14 N8 Fe2 116.8(7) . 1_564 ?
C15 N8 Fe2 126.5(8) . 1_564 ?
C15 N8 C14 116.7(9) . . ?
C32 N9 Fe2 174.4(10) . 1_654 ?
C33 N10 Fe2 169.2(11) . 1_655 ?
C34 N11 Fe2 176.1(10) . . ?
C35 N12 Fe2 171.3(11) . 1_554 ?
C36 N13 Fe2 121.2(8) . 1_645 ?
C40 N13 Fe2 121.9(8) . 1_645 ?
C40 N13 C36 116.9(10) . . ?
C41 N14 N15 104.2(10) . . ?
C42 N15 N14 108.1(10) . . ?
C45 N16 Fe1 120.7(7) . . ?
C45 N16 C46 118.5(9) . . ?
C46 N16 Fe1 120.8(7) . . ?
N1 C1 Ag1 174.0(11) . . ?
N2 C2 Ag2 175.3(10) . . ?
N3 C3 Ag3 175.0(11) . . ?
N4 C4 Ag4 175.3(11) . . ?
N5 C5 C6 123.5(10) . . ?
C5 C6 C7 117.8(11) . . ?
C6 C7 C10 117.7(11) . . ?
C8 C7 C6 118.7(11) . . ?
C8 C7 C10 123.6(11) . . ?
C9 C8 C7 120.1(11) . . ?
N5 C9 C8 120.4(12) . . ?
O1 C10 C7 120.9(11) . . ?
N6 C10 O1 113.5(10) . . ?
N6 C10 C7 125.5(11) . . ?
O1 C11 C12 120.2(11) . . ?
N7 C11 O1 113.1(10) . . ?
N7 C11 C12 126.5(11) . . ?
C13 C12 C11 117.0(11) . . ?
C13 C12 C16 118.7(11) . . ?
C16 C12 C11 124.2(11) . . ?
C14 C13 C12 119.6(11) . . ?
N8 C14 C13 121.6(11) . . ?
N8 C15 C16 126.5(10) . . ?
C15 C16 C12 116.6(11) . . ?
N9 C32 Ag4 175.8(11) . . ?
N10 C33 Ag3 175.4(12) . . ?
N11 C34 Ag2 176.2(12) . . ?
N12 C35 Ag1 175.1(12) . . ?
N13 C36 C37 123.8(12) . . ?
C36 C37 C38 120.6(12) . . ?
C37 C38 C39 117.0(11) . . ?
C37 C38 C41 120.2(11) . . ?
C39 C38 C41 122.8(11) . . ?
C38 C39 C40 116.9(13) . . ?
N13 C40 C39 124.4(12) . . ?
O2 C41 C38 122.0(11) . . ?
N14 C41 O2 113.8(10) . . ?
N14 C41 C38 124.2(11) . . ?
O2 C42 C43 124.2(10) . . ?
N15 C42 O2 110.6(10) . . ?
N15 C42 C43 125.1(10) . . ?
C44 C43 C42 117.5(10) . . ?
C47 C43 C42 123.5(10) . . ?
C47 C43 C44 118.9(11) . . ?
C45 C44 C43 119.1(10) . . ?
N16 C45 C44 123.3(10) . . ?
N16 C46 C47 120.5(10) . . ?
C43 C47 C46 119.6(10) . . ?
C18 C17 C26 121.3(17) . . ?
C17 C18 C19 121.6(17) . . ?
C18 C19 C20 121.6(17) . . ?
C19 C20 C21 116.9(15) . . ?
C20 C21 C26 118.6(14) . . ?
C22 C21 C20 122.0(14) . . ?
C22 C21 C26 119.3(15) . . ?
C23 C22 C21 121.2(15) . . ?
C24 C23 C22 124.4(18) . . ?
C23 C24 C25 118.2(18) . . ?
C24 C25 C26 120.8(15) . . ?
C17 C26 C21 119.8(16) . . ?
C17 C26 C25 124.2(15) . . ?
C21 C26 C25 116.0(15) . . ?
C28 C27 C31 120(2) . . ?
C29 C28 C27 120(2) . . ?
C28 C29 C30 122(2) . 2_576 ?
C29 C30 C31 120.2(19) 2_576 . ?
C27 C31 C30 122.4(17) . . ?
C31 C31 C27 121(2) 2_576 . ?
C31 C31 C30 117(2) 2_576 . ?
C49 C48 C57 122.1(16) . . ?
C48 C49 C50 119.2(16) . . ?
C51 C50 C49 119.7(17) . . ?
C50 C51 C52 124.2(16) . . ?
C51 C52 C57 117.4(14) . . ?
C53 C52 C51 125.7(14) . . ?
C53 C52 C57 116.8(14) . . ?
C54 C53 C52 122.8(16) . . ?
C53 C54 C55 120.3(18) . . ?
C56 C55 C54 117.2(17) . . ?
C55 C56 C57 125.5(18) . . ?
C48 C57 C52 117.3(15) . . ?
C56 C57 C48 125.6(16) . . ?
C56 C57 C52 117.1(16) . . ?
C59 C58 C62 123(2) . 2_757 ?
C58 C59 C60 118(2) . . ?
C61 C60 C59 121(2) . . ?
C60 C61 C62 121.5(19) . . ?
C61 C62 C58 123.9(17) . 2_757 ?
C62 C62 C58 117(2) 2_757 2_757 ?
C62 C62 C61 118(2) 2_757 . ?

# start Validation Reply Form
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond precision on C-C Bonds                    0.02687 Ang. 
RESPONSE: The crystal data is not prefect, which results in the systematic errors in the data. 
;
# end Validation Reply Form

_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_1-anth-298K
_database_code_depnum_ccdc_archive 'CCDC 1913115'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 2(C7 H5)'
_chemical_formula_sum            'C30 H18 Ag2 Fe N8 O'
_chemical_formula_weight         778.11
_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'
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                   28.679(4)
_cell_length_b                   14.1905(17)
_cell_length_c                   14.5490(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.919(6)
_cell_angle_gamma                90
_cell_volume                     5693.9(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.5933.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54949
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      298.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_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                4014
_reflns_number_total             6468
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.943
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.290
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6468
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0790
_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)+(0.1082P)²+106.3892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2636
_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(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3.a Riding coordinates:
 C27(H27), C26(H26)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C28(H28),
  C31(H31)
3.c Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C17,C18), C25(C30,C29,C28,C27,C26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.27110(3) 0.95190(6) 0.54565(6) 0.0675(3) Uani 1 1 d . . . . .
Ag2 Ag 0.33266(4) 0.45639(6) 0.49824(6) 0.0707(3) Uani 1 1 d . . . . .
C1 C 0.2724(3) 0.8554(7) 0.4401(7) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.3286(4) 0.5636(8) 0.3998(8) 0.061(3) Uani 1 1 d . . . . .
C3 C 0.3316(4) 0.3596(8) 0.6017(8) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.2805(3) 1.0619(7) 0.6413(7) 0.054(2) Uani 1 1 d . . . . .
C5 C 0.3980(3) 0.8648(7) 0.2858(7) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.3799 0.8836 0.2253 0.066 Uiso 1 1 calc R . . . .
C6 C 0.4445(3) 0.8966(8) 0.3188(7) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.4575 0.9365 0.2815 0.070 Uiso 1 1 calc R . . . .
C7 C 0.4722(3) 0.8688(7) 0.4087(6) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.4506(3) 0.8101(8) 0.4607(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.4679 0.7892 0.5209 0.069 Uiso 1 1 calc R . . . .
C9 C 0.4039(3) 0.7834(7) 0.4230(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.3895 0.7455 0.4597 0.065 Uiso 1 1 calc R . . . .
C10 C 0.5222(3) 0.9006(8) 0.4426(7) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.5961(3) 0.8997(7) 0.5240(7) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.6407(3) 0.8670(6) 0.5901(7) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.6787(3) 0.9282(7) 0.6217(8) 0.060(3) Uani 1 1 d . . . . .
H13 H 0.6750 0.9919 0.6064 0.072 Uiso 1 1 calc R . . . .
C14 C 0.7220(3) 0.8942(7) 0.6761(7) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.7476 0.9363 0.6968 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6923(3) 0.7457(6) 0.6729(7) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.6970 0.6826 0.6900 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6465(3) 0.7741(7) 0.6190(7) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.6208 0.7320 0.6031 0.063 Uiso 1 1 calc R . . . .
Fe1 Fe 0.30319(4) 0.75108(8) 0.27129(8) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.2778(3) 0.8113(5) 0.3813(6) 0.0520(18) Uani 1 1 d . . . . .
N2 N 0.3221(3) 0.6253(5) 0.3512(6) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.3279(3) 0.3112(6) 0.6600(6) 0.0546(19) Uani 1 1 d . . . . .
N4 N 0.2859(3) 1.1241(6) 0.6900(6) 0.0520(19) Uani 1 1 d . . . . .
N5 N 0.3773(2) 0.8089(5) 0.3354(5) 0.0460(17) Uani 1 1 d . . . . .
N6 N 0.5418(3) 0.9707(6) 0.4136(7) 0.066(2) Uani 1 1 d . . . . .
N7 N 0.5902(3) 0.9706(7) 0.4653(8) 0.076(3) Uani 1 1 d . . . . .
N8 N 0.7298(2) 0.8039(5) 0.7011(5) 0.0425(16) Uani 1 1 d . . . . .
O1 O 0.5537(2) 0.8518(5) 0.5141(4) 0.0507(15) Uani 1 1 d . . . . .
C19 C 0.3706(3) 0.6743(10) 0.6552(9) 0.141(7) Uani 1 1 d . U . . .
H19 H 0.3411 0.6431 0.6337 0.169 Uiso 1 1 calc R . . . .
C20 C 0.4133(5) 0.6231(6) 0.6870(10) 0.125(6) Uani 1 1 d G U . . .
H20 H 0.4124 0.5576 0.6867 0.151 Uiso 1 1 calc R . . . .
C21 C 0.4574(4) 0.6698(7) 0.7193(8) 0.101(5) Uani 1 1 d G U . . .
C22 C 0.4587(4) 0.7677(7) 0.7197(7) 0.094(4) Uani 1 1 d G U . . .
C17 C 0.4160(5) 0.8189(6) 0.6880(9) 0.138(7) Uani 1 1 d G U . . .
H17 H 0.4169 0.8844 0.6883 0.166 Uiso 1 1 calc R . . . .
C18 C 0.3719(4) 0.7722(10) 0.6557(8) 0.124(6) Uani 1 1 d G U . . .
H18 H 0.3433 0.8065 0.6344 0.148 Uiso 1 1 calc R . . . .
C23 C 0.5000 0.8148(19) 0.7500 0.113(7) Uani 1 2 d S TU P . .
H23 H 0.5000 0.8804 0.7500 0.136 Uiso 1 2 calc RS T P . .
C24 C 0.5000 0.6232(18) 0.7500 0.115(7) Uani 1 2 d S TU P . .
H24 H 0.5000 0.5577 0.7500 0.138 Uiso 1 2 calc RS T P . .
C25 C 0.4448(7) 0.583(2) 0.331(2) 0.245(13) Uani 1 1 d . U . . .
H25 H 0.4121 0.5688 0.3051 0.295 Uiso 1 1 calc R . . . .
C30 C 0.4701(12) 0.5426(14) 0.418(2) 0.192(11) Uani 1 1 d G U . . .
C29 C 0.5189(12) 0.5634(18) 0.4566(15) 0.232(13) Uani 1 1 d G U . . .
C28 C 0.5424(7) 0.624(2) 0.409(2) 0.279(15) Uani 1 1 d G U . . .
H28 H 0.5750 0.6383 0.4354 0.335 Uiso 1 1 calc R . . . .
C27 C 0.5171(12) 0.6645(15) 0.323(2) 0.252(14) Uani 1 1 d G U . . .
H27 H 0.5333 0.7066 0.2901 0.303 Uiso 1 1 d R . . . .
C26 C 0.4683(12) 0.6437(19) 0.2838(13) 0.302(17) Uani 1 1 d G U . . .
H26 H 0.4508 0.6714 0.2241 0.363 Uiso 1 1 d R . . . .
C31 C 0.4532(9) 0.475(2) 0.4645(18) 0.164(9) Uani 1 1 d . U . . .
H31 H 0.4214 0.4541 0.4410 0.197 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 Ag2 3.1484(14) 7_566 ?
Ag1 C1 2.065(10) . ?
Ag1 C4 2.059(9) . ?
Ag2 Ag1 3.1486(14) 7_566 ?
Ag2 C2 2.071(11) . ?
Ag2 C3 2.044(10) . ?
C1 N1 1.106(12) . ?
C2 N2 1.109(12) . ?
C3 N3 1.119(12) . ?
C4 N4 1.116(11) . ?
C5 C6 1.365(12) . ?
C5 N5 1.317(11) . ?
C6 C7 1.389(13) . ?
C7 C8 1.380(13) . ?
C7 C10 1.453(12) . ?
C8 C9 1.356(12) . ?
C9 N5 1.343(11) . ?
C10 N6 1.271(13) . ?
C10 O1 1.364(11) . ?
C11 C12 1.450(12) . ?
C11 N7 1.301(13) . ?
C11 O1 1.366(10) . ?
C12 C13 1.369(13) . ?
C12 C16 1.380(13) . ?
C13 C14 1.366(13) . ?
C14 N8 1.334(12) . ?
C15 C16 1.392(12) . ?
C15 N8 1.326(11) . ?
Fe1 N1 2.111(8) . ?
Fe1 N2 2.117(7) . ?
Fe1 N3 2.129(8) 6_565 ?
Fe1 N4 2.112(7) 6_575 ?
Fe1 N5 2.231(7) . ?
Fe1 N8 2.215(7) 8_465 ?
N3 Fe1 2.129(8) 6_566 ?
N4 Fe1 2.112(7) 6_576 ?
N6 N7 1.386(11) . ?
N8 Fe1 2.215(7) 8_566 ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.354(15) . ?
C22 C17 1.3900 . ?
C22 C23 1.326(16) . ?
C17 C18 1.3900 . ?
C23 C22 1.325(17) 2_656 ?
C24 C21 1.354(16) 2_656 ?
C25 C30 1.3900 . ?
C25 C26 1.3900 . ?
C30 C29 1.3900 . ?
C30 C31 1.35(3) . ?
C29 C28 1.3900 . ?
C29 C31 1.32(3) 5_666 ?
C28 C27 1.3900 . ?
C27 C26 1.74(4) 2_655 ?
C27 C26 1.3900 . ?
C26 C27 1.74(5) 2_655 ?
C31 C29 1.32(6) 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
C1 Ag1 Ag2 109.4(3) . 7_566 ?
C4 Ag1 Ag2 76.4(3) . 7_566 ?
C4 Ag1 C1 168.3(4) . . ?
C2 Ag2 Ag1 71.6(3) . 7_566 ?
C3 Ag2 Ag1 102.9(3) . 7_566 ?
C3 Ag2 C2 173.5(4) . . ?
N1 C1 Ag1 170.5(9) . . ?
N2 C2 Ag2 171.6(10) . . ?
N3 C3 Ag2 174.0(10) . . ?
N4 C4 Ag1 176.8(10) . . ?
N5 C5 C6 123.4(9) . . ?
C5 C6 C7 119.3(9) . . ?
C6 C7 C10 119.2(9) . . ?
C8 C7 C6 117.4(8) . . ?
C8 C7 C10 123.4(8) . . ?
C9 C8 C7 119.4(8) . . ?
N5 C9 C8 123.2(9) . . ?
N6 C10 C7 128.0(9) . . ?
N6 C10 O1 112.9(8) . . ?
O1 C10 C7 119.1(9) . . ?
N7 C11 C12 127.9(8) . . ?
N7 C11 O1 111.4(8) . . ?
O1 C11 C12 120.6(8) . . ?
C13 C12 C11 119.7(9) . . ?
C13 C12 C16 119.0(8) . . ?
C16 C12 C11 121.2(8) . . ?
C14 C13 C12 119.0(9) . . ?
N8 C14 C13 123.6(9) . . ?
N8 C15 C16 123.5(9) . . ?
C12 C16 C15 117.7(8) . . ?
N1 Fe1 N2 90.8(3) . . ?
N1 Fe1 N3 179.2(3) . 6_565 ?
N1 Fe1 N4 90.5(3) . 6_575 ?
N1 Fe1 N5 91.2(3) . . ?
N1 Fe1 N8 90.6(3) . 8_465 ?
N2 Fe1 N3 88.8(3) . 6_565 ?
N2 Fe1 N5 90.5(3) . . ?
N2 Fe1 N8 91.4(3) . 8_465 ?
N3 Fe1 N5 89.5(3) 6_565 . ?
N3 Fe1 N8 88.7(3) 6_565 8_465 ?
N4 Fe1 N2 178.4(3) 6_575 . ?
N4 Fe1 N3 89.9(3) 6_575 6_565 ?
N4 Fe1 N5 88.6(3) 6_575 . ?
N4 Fe1 N8 89.4(3) 6_575 8_465 ?
N8 Fe1 N5 177.3(3) 8_465 . ?
C1 N1 Fe1 165.2(8) . . ?
C2 N2 Fe1 171.3(9) . . ?
C3 N3 Fe1 162.0(9) . 6_566 ?
C4 N4 Fe1 171.8(9) . 6_576 ?
C5 N5 C9 117.3(8) . . ?
C5 N5 Fe1 120.9(6) . . ?
C9 N5 Fe1 121.6(6) . . ?
C10 N6 N7 106.7(8) . . ?
C11 N7 N6 106.7(8) . . ?
C14 N8 Fe1 122.0(6) . 8_566 ?
C15 N8 C14 117.0(8) . . ?
C15 N8 Fe1 120.6(6) . 8_566 ?
C10 O1 C11 102.2(7) . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C24 C21 C20 122.3(13) . . ?
C24 C21 C22 117.7(13) . . ?
C17 C22 C21 120.0 . . ?
C23 C22 C21 121.8(14) . . ?
C23 C22 C17 118.2(14) . . ?
C18 C17 C22 120.0 . . ?
C17 C18 C19 120.0 . . ?
C22 C23 C22 119(3) 2_656 . ?
C21 C24 C21 122(2) . 2_656 ?
C30 C25 C26 120.0 . . ?
C25 C30 C29 120.0 . . ?
C31 C30 C25 126(3) . . ?
C31 C30 C29 114(3) . . ?
C28 C29 C30 120.0 . . ?
C31 C29 C30 125(3) 5_666 . ?
C31 C29 C28 115(3) 5_666 . ?
C29 C28 C27 120.0 . . ?
C28 C27 C26 123(3) . 2_655 ?
C28 C27 C26 120.0 . . ?
C26 C27 C26 94(4) . 2_655 ?
C25 C26 C27 145(2) . 2_655 ?
C27 C26 C25 120.0 . . ?
C27 C26 C27 82(4) . 2_655 ?
C29 C31 C30 121(3) 5_666 . ?

# start Validation Reply Form
_vrf_PLAT351_shelxl              
;
PROBLEM: Long C-H (X0.96,N1.08A) C26 - H27_m. 1.39Ang 
RESPONSE: This problem results from the positional conflict between two half anthracenes, in which half an anthracene
 is produced by the symmetry operation.That means the anthracene guests have two kinds of orientations in the pores.
Only one oriention of anthracene exists in a one-dimensional pore.The other oriention of anthracene exists in the other one-dimensional pore. 
Then, only an average result is observed for the half an anthracene in the crystal data, which bring the positional conflict.   
;
_vrf_PLAT334_shelxl              
;
PROBLEM: Small Aver. Benzene C-C Dist C29 -C31_n    1.34 Ang. 
RESPONSE: This half a anthracene is a little disordered. Moreover, the crystal data is not perfert.  
;
_vrf_PLAT342_shelxl              
;
PROBLEM: Low Bond precision on C-C Bonds          0.02407Ang.  
RESPONSE: Two anthracenes are disordered. Moreover, the crystal data is not prefect, which results in the systematic errors in the data.
;
# end Validation Reply Form

_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_1-naph-239K
_database_code_depnum_ccdc_archive 'CCDC 1913112'
loop_
_audit_author_name
_audit_author_address
'Cui-Juan Zhang'
;Sun Yat sen University 
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-08-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Ag2 Fe N8 O, 1.5(C10 H8)'
_chemical_formula_sum            'C31 H20 Ag2 Fe N8 O'
_chemical_formula_weight         792.14
_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                   20.8653(12)
_cell_length_b                   28.7182(18)
_cell_length_c                   13.9679(8)
_cell_angle_alpha                90
_cell_angle_beta                 131.492(2)
_cell_angle_gamma                90
_cell_volume                     6269.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    239(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0900 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.7039. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64850
_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         27.550
_diffrn_reflns_theta_min         1.483
_diffrn_ambient_temperature      239.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-III 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                4915
_reflns_number_total             7206
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.148
_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)+(0.0229P)²+70.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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 0.5000 0.20793(3) 0.7500 0.0568(2) Uani 1 2 d S T P . .
Ag2 Ag 0.5000 0.21514(3) 0.2500 0.0631(3) Uani 1 2 d S T P . .
Ag3 Ag 0.0000 0.17785(3) -0.2500 0.0559(2) Uani 1 2 d S T P . .
Ag4 Ag 0.0000 0.17863(3) 0.2500 0.0563(2) Uani 1 2 d S T P . .
Fe1 Fe 0.25038(5) 0.19053(3) 0.24978(8) 0.02709(18) Uani 1 1 d . . . . .
O1 O 0.1956(3) 0.44035(14) 0.2192(4) 0.0413(10) Uani 1 1 d . . . . .
N1 N 0.3460(4) 0.20102(19) 0.4473(6) 0.0457(14) Uani 1 1 d . . . . .
N2 N 0.3418(4) 0.20566(19) 0.2356(6) 0.0464(14) Uani 1 1 d . . . . .
N3 N 0.1555(4) 0.18084(19) 0.0531(6) 0.0432(13) Uani 1 1 d . . . . .
N4 N 0.1591(4) 0.17832(18) 0.2661(6) 0.0438(13) Uani 1 1 d . . . . .
N5 N 0.2179(3) 0.26286(17) 0.2241(5) 0.0384(12) Uani 1 1 d . . . . .
N6 N 0.0662(4) 0.41657(19) 0.1312(6) 0.0487(14) Uani 1 1 d . . . . .
N7 N 0.0675(4) 0.46535(19) 0.1353(6) 0.0463(14) Uani 1 1 d . . . . .
N8 N 0.2189(3) 0.61847(17) 0.2279(5) 0.0320(11) Uani 1 1 d . . . . .
C1 C 0.4000(5) 0.2052(2) 0.5552(8) 0.0482(17) Uani 1 1 d . . . . .
C2 C 0.3971(5) 0.2111(2) 0.2390(8) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.1012(5) 0.1782(2) -0.0550(8) 0.0505(18) Uani 1 1 d . . . . .
C4 C 0.1037(5) 0.1767(2) 0.2645(7) 0.0498(17) Uani 1 1 d . . . . .
C5 C 0.1348(4) 0.2756(2) 0.1468(7) 0.0463(17) Uani 1 1 d . . . . .
H5 H 0.0927 0.2523 0.1018 0.056 Uiso 1 1 calc R . . . .
C6 C 0.1093(4) 0.3212(2) 0.1311(7) 0.0470(17) Uani 1 1 d . . . . .
H6 H 0.0509 0.3287 0.0763 0.056 Uiso 1 1 calc R . . . .
C7 C 0.1704(4) 0.3559(2) 0.1966(6) 0.0422(15) Uani 1 1 d . . . . .
C8 C 0.2561(5) 0.3439(2) 0.2733(7) 0.0547(19) Uani 1 1 d . . . . .
H8 H 0.2993 0.3667 0.3166 0.066 Uiso 1 1 calc R . . . .
C9 C 0.2760(5) 0.2963(2) 0.2839(7) 0.0507(18) Uani 1 1 d . . . . .
H9 H 0.3339 0.2877 0.3366 0.061 Uiso 1 1 calc R . . . .
C10 C 0.1421(4) 0.4042(2) 0.1818(6) 0.0426(15) Uani 1 1 d . . . . .
C11 C 0.1434(4) 0.4777(2) 0.1865(6) 0.0404(15) Uani 1 1 d . . . . .
C12 C 0.1739(4) 0.5253(2) 0.2047(6) 0.0377(14) Uani 1 1 d . . . . .
C13 C 0.1135(4) 0.5601(2) 0.1544(6) 0.0426(15) Uani 1 1 d . . . . .
H13 H 0.0564 0.5527 0.1126 0.051 Uiso 1 1 calc R . . . .
C14 C 0.1379(4) 0.6063(2) 0.1662(6) 0.0394(15) Uani 1 1 d . . . . .
H14 H 0.0961 0.6297 0.1296 0.047 Uiso 1 1 calc R . . . .
C15 C 0.2776(4) 0.5841(2) 0.2783(6) 0.0345(14) Uani 1 1 d . . . . .
H15 H 0.3349 0.5923 0.3234 0.041 Uiso 1 1 calc R . . . .
C16 C 0.2572(4) 0.5373(2) 0.2666(6) 0.0358(14) Uani 1 1 d . . . . .
H16 H 0.2993 0.5143 0.3003 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3065(6) 0.5182(4) 0.0383(8) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.3610 0.5092 0.0707 0.088 Uiso 1 1 calc R . . . .
C18 C 0.2870(8) 0.5641(4) 0.0262(9) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.3295 0.5862 0.0536 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2080(9) 0.5797(4) -0.0243(10) 0.089(3) Uani 1 1 d . . . . .
H19 H 0.1961 0.6117 -0.0331 0.106 Uiso 1 1 calc R . . . .
C20 C 0.1470(7) 0.5479(4) -0.0614(8) 0.081(3) Uani 1 1 d . . . . .
H20 H 0.0929 0.5583 -0.0950 0.097 Uiso 1 1 calc R . . . .
C21 C 0.1632(5) 0.4992(3) -0.0505(7) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.1005(6) 0.4654(4) -0.0894(8) 0.078(3) Uani 1 1 d . . . . .
H22 H 0.0458 0.4747 -0.1230 0.094 Uiso 1 1 calc R . . . .
C23 C 0.1202(8) 0.4190(4) -0.0777(9) 0.084(3) Uani 1 1 d . . . . .
H23 H 0.0785 0.3966 -0.1040 0.101 Uiso 1 1 calc R . . . .
C24 C 0.2019(8) 0.4046(4) -0.0268(9) 0.082(3) Uani 1 1 d . . . . .
H24 H 0.2136 0.3727 -0.0220 0.099 Uiso 1 1 calc R . . . .
C25 C 0.2630(6) 0.4358(3) 0.0147(8) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.3180 0.4254 0.0523 0.075 Uiso 1 1 calc R . . . .
C26 C 0.2465(5) 0.4844(3) 0.0031(7) 0.0551(19) Uani 1 1 d . . . . .
C27 C 0.4633(8) 0.4680(5) 0.3600(12) 0.109(4) Uani 1 1 d . . . . .
H27 H 0.4470 0.4737 0.2802 0.131 Uiso 1 1 calc R . . . .
C28 C 0.4596(8) 0.4235(5) 0.3915(14) 0.114(4) Uani 1 1 d . . . . .
H28 H 0.4426 0.3993 0.3335 0.137 Uiso 1 1 calc R . . . .
C29 C 0.5210(8) 0.5868(5) 0.4991(15) 0.114(4) Uani 1 1 d . . . . .
H29 H 0.5247 0.6175 0.4801 0.137 Uiso 1 1 calc R . . . .
C30 C 0.4959(7) 0.5520(5) 0.4167(12) 0.101(4) Uani 1 1 d . . . . .
H30 H 0.4812 0.5589 0.3384 0.121 Uiso 1 1 calc R . . . .
C31 C 0.4907(5) 0.5048(4) 0.4436(8) 0.071(2) 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 Ag4 3.2577(12) 7_556 ?
Ag1 C1 2.059(8) 2_656 ?
Ag1 C1 2.059(8) . ?
Ag2 Ag3 3.0732(12) 7 ?
Ag2 C2 2.052(8) 2_655 ?
Ag2 C2 2.052(8) . ?
Ag3 Ag2 3.0731(12) 7 ?
Ag3 C3 2.063(8) . ?
Ag3 C3 2.063(8) 2_554 ?
Ag4 Ag1 3.2577(12) 7_556 ?
Ag4 C4 2.037(7) 2 ?
Ag4 C4 2.037(7) . ?
Fe1 N1 2.096(6) . ?
Fe1 N2 2.091(6) . ?
Fe1 N3 2.083(6) . ?
Fe1 N4 2.093(6) . ?
Fe1 N5 2.140(5) . ?
Fe1 N8 2.127(5) 4_545 ?
O1 C10 1.350(7) . ?
O1 C11 1.373(7) . ?
N1 C1 1.142(9) . ?
N2 C2 1.133(9) . ?
N3 C3 1.141(9) . ?
N4 C4 1.141(8) . ?
N5 C5 1.350(8) . ?
N5 C9 1.321(8) . ?
N6 N7 1.401(7) . ?
N6 C10 1.284(8) . ?
N7 C11 1.281(8) . ?
N8 Fe1 2.127(5) 4 ?
N8 C14 1.339(8) . ?
N8 C15 1.352(7) . ?
C5 C6 1.375(9) . ?
C6 C7 1.381(9) . ?
C7 C8 1.388(10) . ?
C7 C10 1.470(9) . ?
C8 C9 1.409(9) . ?
C11 C12 1.457(9) . ?
C12 C13 1.382(9) . ?
C12 C16 1.378(9) . ?
C13 C14 1.391(9) . ?
C15 C16 1.386(8) . ?
C17 C18 1.357(13) . ?
C17 C26 1.392(12) . ?
C18 C19 1.370(15) . ?
C19 C20 1.359(15) . ?
C20 C21 1.421(13) . ?
C21 C22 1.417(13) . ?
C21 C26 1.427(11) . ?
C22 C23 1.371(14) . ?
C23 C24 1.407(14) . ?
C24 C25 1.337(13) . ?
C25 C26 1.421(11) . ?
C27 C28 1.371(18) . ?
C27 C31 1.387(15) . ?
C28 C29 1.328(18) 5_666 ?
C29 C28 1.328(18) 5_666 ?
C29 C30 1.341(17) . ?
C30 C31 1.431(15) . ?
C31 C31 1.378(17) 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
C1 Ag1 Ag4 92.22(19) 2_656 7_556 ?
C1 Ag1 Ag4 92.22(19) . 7_556 ?
C1 Ag1 C1 175.6(4) . 2_656 ?
C2 Ag2 Ag3 93.2(2) 2_655 7 ?
C2 Ag2 Ag3 93.2(2) . 7 ?
C2 Ag2 C2 173.5(4) 2_655 . ?
C3 Ag3 Ag2 89.72(19) 2_554 7 ?
C3 Ag3 Ag2 89.73(19) . 7 ?
C3 Ag3 C3 179.5(4) . 2_554 ?
C4 Ag4 Ag1 91.55(19) 2 7_556 ?
C4 Ag4 Ag1 91.55(19) . 7_556 ?
C4 Ag4 C4 176.9(4) 2 . ?
N1 Fe1 N5 90.0(2) . . ?
N1 Fe1 N8 90.9(2) . 4_545 ?
N2 Fe1 N1 87.8(2) . . ?
N2 Fe1 N4 177.6(2) . . ?
N2 Fe1 N5 89.4(2) . . ?
N2 Fe1 N8 90.6(2) . 4_545 ?
N3 Fe1 N1 179.4(2) . . ?
N3 Fe1 N2 91.8(2) . . ?
N3 Fe1 N4 89.1(2) . . ?
N3 Fe1 N5 89.4(2) . . ?
N3 Fe1 N8 89.7(2) . 4_545 ?
N4 Fe1 N1 91.3(2) . . ?
N4 Fe1 N5 88.3(2) . . ?
N4 Fe1 N8 91.61(19) . 4_545 ?
N8 Fe1 N5 179.1(2) 4_545 . ?
C10 O1 C11 101.5(5) . . ?
C1 N1 Fe1 177.1(6) . . ?
C2 N2 Fe1 172.8(6) . . ?
C3 N3 Fe1 175.5(6) . . ?
C4 N4 Fe1 170.8(6) . . ?
C5 N5 Fe1 119.5(4) . . ?
C9 N5 Fe1 122.9(4) . . ?
C9 N5 C5 117.6(6) . . ?
C10 N6 N7 105.6(5) . . ?
C11 N7 N6 106.4(5) . . ?
C14 N8 Fe1 118.5(4) . 4 ?
C14 N8 C15 117.8(5) . . ?
C15 N8 Fe1 123.6(4) . 4 ?
N1 C1 Ag1 175.9(6) . . ?
N2 C2 Ag2 175.1(6) . . ?
N3 C3 Ag3 176.0(6) . . ?
N4 C4 Ag4 174.8(7) . . ?
N5 C5 C6 122.8(6) . . ?
C5 C6 C7 119.4(6) . . ?
C6 C7 C8 119.0(6) . . ?
C6 C7 C10 118.7(6) . . ?
C8 C7 C10 122.3(6) . . ?
C7 C8 C9 117.4(6) . . ?
N5 C9 C8 123.8(7) . . ?
O1 C10 C7 121.3(6) . . ?
N6 C10 O1 113.8(6) . . ?
N6 C10 C7 124.9(6) . . ?
O1 C11 C12 121.0(6) . . ?
N7 C11 O1 112.7(6) . . ?
N7 C11 C12 126.3(6) . . ?
C13 C12 C11 116.4(6) . . ?
C16 C12 C11 124.7(6) . . ?
C16 C12 C13 118.9(6) . . ?
C12 C13 C14 119.4(6) . . ?
N8 C14 C13 122.2(6) . . ?
N8 C15 C16 123.0(5) . . ?
C12 C16 C15 118.6(6) . . ?
C18 C17 C26 120.6(10) . . ?
C17 C18 C19 122.7(10) . . ?
C20 C19 C18 118.7(10) . . ?
C19 C20 C21 121.6(10) . . ?
C20 C21 C26 117.9(9) . . ?
C22 C21 C20 122.6(9) . . ?
C22 C21 C26 119.4(9) . . ?
C23 C22 C21 119.5(10) . . ?
C22 C23 C24 120.9(10) . . ?
C25 C24 C23 120.7(10) . . ?
C24 C25 C26 121.3(9) . . ?
C17 C26 C21 118.4(9) . . ?
C17 C26 C25 123.5(8) . . ?
C25 C26 C21 118.1(8) . . ?
C28 C27 C31 121.3(12) . . ?
C29 C28 C27 122.5(14) 5_666 . ?
C28 C29 C30 118.1(13) 5_666 . ?
C29 C30 C31 122.3(12) . . ?
C27 C31 C30 124.2(10) . . ?
C31 C31 C27 117.2(14) 5_666 . ?
C31 C31 C30 118.5(13) 5_666 . ?

_olex2_submission_special_instructions 'No special instructions were received'
