# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_qq
_database_code_depnum_ccdc_archive 'CCDC 2361654'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H60 Ag2 N20 O4), B F4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C40 H33 Ag B F4 N11 O2'
_chemical_formula_weight         894.45
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.812(2)
_cell_length_b                   18.154(3)
_cell_length_c                   8.4652(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.558(4)
_cell_angle_gamma                90
_cell_volume                     1960.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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         0.936
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3532
_reflns_number_total             3873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.026
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5)
3.a Ternary CH refined with riding coordinates:
 C6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C19(H19), C16(H16), C17(H17), C2(H2A), C18(H18), C1(H1),
 C11(H11), C5(H5), C4(H4), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.36070(2) -0.500000 0.04797(14) Uani 1 2 d S T P . .
O1 O 0.8330(2) 0.43396(17) 0.7357(4) 0.0551(8) Uani 1 1 d . . . . .
N4 N 0.6945(2) 0.51096(19) 0.4014(4) 0.0389(7) Uani 1 1 d . . . . .
N2 N 0.6845(3) 0.6170(2) 0.7463(6) 0.0549(10) Uani 1 1 d . . . . .
H2 H 0.630303 0.638229 0.738044 0.066 Uiso 1 1 calc R . . . .
N3 N 0.7285(3) 0.53158(17) 0.5813(4) 0.0380(7) Uani 1 1 d . . . . .
N5 N 0.5972(2) 0.40104(19) -0.2067(4) 0.0431(8) Uani 1 1 d . . . . .
N1 N 0.8919(3) 0.77309(19) 0.5455(5) 0.0498(8) Uani 1 1 d . . . . .
C3 C 0.7672(3) 0.6644(2) 0.5738(5) 0.0357(8) Uani 1 1 d . . . . .
C7 C 0.7642(4) 0.5913(3) 0.9128(6) 0.0490(11) Uani 1 1 d . . . . .
C15 C 0.6829(3) 0.4368(2) 0.1633(5) 0.0396(8) Uani 1 1 d . . . . .
C14 C 0.7271(3) 0.4535(2) 0.3617(5) 0.0437(9) Uani 1 1 d . . . . .
H14 H 0.776722 0.422979 0.452582 0.052 Uiso 1 1 calc R . . . .
F2 F 0.5634(3) 0.8379(2) 0.4669(6) 0.1141(16) Uani 1 1 d . . . . .
C19 C 0.6172(3) 0.4849(2) 0.0265(5) 0.0383(8) Uani 1 1 d . . . . .
H19 H 0.600776 0.530336 0.056317 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8213(3) 0.5304(2) 0.9124(5) 0.0435(9) Uani 1 1 d . . . . .
C13 C 0.7971(3) 0.4939(2) 0.7392(5) 0.0391(9) Uani 1 1 d . . . . .
C16 C 0.7061(3) 0.3703(4) 0.1121(5) 0.0555(12) Uani 1 1 d . . . . .
H16 H 0.750456 0.336476 0.200057 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6620(3) 0.3552(4) -0.0729(5) 0.0546(10) Uani 1 1 d . . . . .
H17 H 0.678401 0.310603 -0.106311 0.066 Uiso 1 1 calc R . . . .
C2 C 0.7244(3) 0.7211(2) 0.4522(6) 0.0501(10) Uani 1 1 d . . . . .
H2A H 0.652021 0.724369 0.376518 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5764(3) 0.4653(2) -0.1541(5) 0.0400(9) Uani 1 1 d . . . . .
H18 H 0.531996 0.498336 -0.244415 0.048 Uiso 1 1 calc R . . . .
C1 C 0.7881(4) 0.7736(2) 0.4410(6) 0.0558(11) Uani 1 1 d . . . . .
H1 H 0.756834 0.811368 0.355809 0.067 Uiso 1 1 calc R . . . .
C11 C 0.8987(4) 0.5009(3) 1.0776(6) 0.0561(11) Uani 1 1 d . . . . .
H11 H 0.936611 0.460221 1.076811 0.067 Uiso 1 1 calc R . . . .
C5 C 0.9325(3) 0.7180(3) 0.6640(7) 0.0605(13) Uani 1 1 d . . . . .
H5 H 1.004945 0.716172 0.739945 0.073 Uiso 1 1 calc R . . . .
C4 C 0.8743(3) 0.6635(3) 0.6816(6) 0.0578(12) Uani 1 1 d . . . . .
H4 H 0.907365 0.625849 0.766527 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6944(3) 0.6074(2) 0.5854(5) 0.0403(9) Uani 1 1 d . . . . .
H6 H 0.624584 0.613824 0.477068 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7844(5) 0.6211(3) 1.0808(8) 0.0705(17) Uani 1 1 d . . . . .
H8 H 0.746535 0.661504 1.083391 0.085 Uiso 1 1 calc R . . . .
C9 C 0.8614(5) 0.5896(4) 1.2420(7) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.873860 0.608511 1.353475 0.103 Uiso 1 1 calc R . . . .
F1 F 0.5588(4) 0.7530(3) 0.6496(7) 0.161(2) Uani 1 1 d . . . . .
C21 C 1.000000 0.2248(5) 1.000000 0.115(4) Uani 1 2 d S T P . .
C10 C 0.9202(5) 0.5307(4) 1.2417(7) 0.0781(17) Uani 1 1 d . . . . .
H10 H 0.973789 0.511487 1.351492 0.094 Uiso 1 1 calc R . . . .
N6 N 1.000000 0.1633(5) 1.000000 0.177(6) Uani 1 2 d S T P . .
C20 C 1.000000 0.3015(5) 1.000000 0.120(4) Uani 1 2 d S T P . .
H20A H 0.930806 0.319158 0.962143 0.179 Uiso 0.5 1 calc GR . . A -1
H20B H 1.020975 0.319158 0.916519 0.179 Uiso 0.5 1 calc GR . . A -1
H20C H 1.048218 0.319158 1.121338 0.179 Uiso 0.5 1 calc GR . . A -1
B1 B 0.500000 0.7954(5) 0.500000 0.070(2) Uani 1 2 d S T 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 N5 2.267(3) . ?
Ag1 N5 2.267(3) 2_654 ?
Ag1 N1 2.423(3) 3_444 ?
Ag1 N1 2.423(3) 4_645 ?
O1 C13 1.219(5) . ?
N4 N3 1.391(4) . ?
N4 C14 1.264(5) . ?
N2 C7 1.381(7) . ?
N2 C6 1.453(5) . ?
N3 C13 1.380(5) . ?
N3 C6 1.472(5) . ?
N5 C17 1.338(6) . ?
N5 C18 1.339(5) . ?
N1 C1 1.328(6) . ?
N1 C5 1.325(5) . ?
C3 C2 1.363(5) . ?
C3 C4 1.370(6) . ?
C3 C6 1.533(6) . ?
C7 C12 1.392(6) . ?
C7 C8 1.405(6) . ?
C15 C14 1.491(5) . ?
C15 C19 1.380(5) . ?
C15 C16 1.385(7) . ?
F2 B1 1.350(6) . ?
C19 C18 1.375(5) . ?
C12 C13 1.477(5) . ?
C12 C11 1.388(6) . ?
C16 C17 1.383(5) . ?
C2 C1 1.378(6) . ?
C11 C10 1.368(6) . ?
C5 C4 1.369(6) . ?
C8 C9 1.381(9) . ?
C9 C10 1.381(10) . ?
F1 B1 1.353(6) . ?
C21 N6 1.117(12) . ?
C21 C20 1.392(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N5 142.30(18) . 2_654 ?
N5 Ag1 N1 106.46(12) . 4_645 ?
N5 Ag1 N1 98.10(12) 2_654 4_645 ?
N5 Ag1 N1 98.10(12) . 3_444 ?
N5 Ag1 N1 106.46(12) 2_654 3_444 ?
N1 Ag1 N1 97.92(17) 3_444 4_645 ?
C14 N4 N3 122.6(3) . . ?
C7 N2 C6 118.3(4) . . ?
N4 N3 C6 109.9(3) . . ?
C13 N3 N4 127.3(3) . . ?
C13 N3 C6 122.2(3) . . ?
C17 N5 Ag1 120.6(3) . . ?
C17 N5 C18 116.6(4) . . ?
C18 N5 Ag1 121.3(2) . . ?
C1 N1 Ag1 121.6(3) . 3_556 ?
C5 N1 Ag1 122.3(3) . 3_556 ?
C5 N1 C1 115.8(4) . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C6 119.1(3) . . ?
C4 C3 C6 124.2(4) . . ?
N2 C7 C12 118.1(4) . . ?
N2 C7 C8 122.3(5) . . ?
C12 C7 C8 119.5(5) . . ?
C19 C15 C14 122.3(4) . . ?
C19 C15 C16 118.1(3) . . ?
C16 C15 C14 119.6(3) . . ?
N4 C14 C15 117.3(3) . . ?
C18 C19 C15 119.5(4) . . ?
C7 C12 C13 121.1(4) . . ?
C11 C12 C7 119.7(4) . . ?
C11 C12 C13 119.1(4) . . ?
O1 C13 N3 122.3(3) . . ?
O1 C13 C12 122.4(3) . . ?
N3 C13 C12 115.3(3) . . ?
C17 C16 C15 118.5(5) . . ?
N5 C17 C16 123.9(6) . . ?
C3 C2 C1 120.2(4) . . ?
N5 C18 C19 123.4(3) . . ?
N1 C1 C2 123.4(4) . . ?
C10 C11 C12 121.1(5) . . ?
N1 C5 C4 124.0(4) . . ?
C5 C4 C3 119.9(4) . . ?
N2 C6 N3 109.5(3) . . ?
N2 C6 C3 112.9(3) . . ?
N3 C6 C3 111.7(3) . . ?
C9 C8 C7 119.0(6) . . ?
C10 C9 C8 121.6(5) . . ?
N6 C21 C20 180.0 . . ?
C11 C10 C9 119.1(6) . . ?
F2 B1 F2 110.3(7) . 2_656 ?
F2 B1 F1 109.5(3) . . ?
F2 B1 F1 108.4(3) 2_656 . ?
F2 B1 F1 108.4(3) . 2_656 ?
F2 B1 F1 109.5(3) 2_656 2_656 ?
F1 B1 F1 110.8(8) 2_656 . ?

_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_qq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2361660'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Ag N10 O2, C2 F3 O2, C2 H3 N'
_chemical_formula_sum            'C42 H33 Ag F3 N11 O4'
_chemical_formula_weight         920.66
_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'
F F 0.0171 0.0103 '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                   12.347(7)
_cell_length_b                   12.411(7)
_cell_length_c                   14.893(9)
_cell_angle_alpha                73.604(16)
_cell_angle_beta                 77.732(17)
_cell_angle_gamma                86.394(18)
_cell_volume                     2139(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27918
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                5070
_reflns_number_total             7505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.084
_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)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.05
Uanis(N11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
3.a Ternary CH refined with riding coordinates:
 C6(H6), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 N9(H9), N2(H2), C14(H14), C18(H18), C37(H37), C11(H11), C15(H15), C19(H19),
 C2(H2A), C16(H16), C1(H1), C25(H25), C31(H31), C20(H20), C8(H8), C35(H35),
 C38(H38), C10(H10), C21(H21), C34(H34), C24(H24), C23(H23), C9(H9A), C30(H30),
 C4(H4), C28(H28), C5(H5), C29(H29)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_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 0.82592(4) 0.62477(3) 0.32744(3) 0.0597(2) Uani 1 1 d . . . . .
N4 N 0.6441(3) 1.0597(4) -0.0512(3) 0.0471(10) Uani 1 1 d . . . . .
N3 N 0.6060(3) 1.1367(3) -0.1254(3) 0.0446(9) Uani 1 1 d . . . . .
O1 O 0.5796(4) 1.0230(3) -0.2162(3) 0.0652(11) Uani 1 1 d . . . . .
N8 N 0.8697(4) -0.0598(3) 0.6735(3) 0.0526(11) Uani 1 1 d . . . . .
N9 N 0.7611(4) -0.2093(4) 0.7848(3) 0.0512(10) Uani 1 1 d . . . . .
H9 H 0.699650 -0.215146 0.825784 0.061 Uiso 1 1 calc R . . . .
N5 N 0.7670(4) 0.7391(4) 0.1964(3) 0.0538(11) Uani 1 1 d . . . . .
N6 N 0.8157(4) 0.4383(4) 0.4081(3) 0.0548(11) Uani 1 1 d . . . . .
N7 N 0.8751(4) 0.0510(4) 0.6216(3) 0.0579(12) Uani 1 1 d . . . . .
N2 N 0.5552(3) 1.3304(4) -0.1700(3) 0.0534(11) Uani 1 1 d . . . . .
H2 H 0.525099 1.381005 -0.143253 0.064 Uiso 1 1 calc R . . . .
N10 N 0.8050(4) -0.2989(4) 0.4628(3) 0.0566(11) Uani 1 1 d . . . . .
O2 O 1.0574(4) -0.0570(4) 0.6683(4) 0.0939(16) Uani 1 1 d . . . . .
O3 O 0.5378(4) -0.2817(4) 0.8860(4) 0.0928(15) Uani 1 1 d . . . . .
C14 C 0.6392(4) 0.9537(4) -0.0387(3) 0.0481(12) Uani 1 1 d . . . . .
H14 H 0.609444 0.924103 -0.078929 0.058 Uiso 1 1 calc R . . . .
C6 C 0.6354(4) 1.2516(4) -0.1289(4) 0.0463(11) Uani 1 1 d . . . . .
H6 H 0.629313 1.254535 -0.062960 0.056 Uiso 1 1 calc R . . . .
C17 C 0.6831(4) 0.8803(4) 0.0429(3) 0.0480(12) Uani 1 1 d . . . . .
O4 O 0.5651(4) -0.4389(4) 0.8379(4) 0.0987(16) Uani 1 1 d . . . . .
N1 N 0.9750(4) 1.3381(4) -0.2717(4) 0.0651(13) Uani 1 1 d . . . . .
C13 C 0.5794(4) 1.1167(4) -0.2053(3) 0.0464(12) Uani 1 1 d . . . . .
C12 C 0.5443(4) 1.2168(4) -0.2743(3) 0.0489(12) Uani 1 1 d . . . . .
C36 C 0.7880(4) -0.1925(4) 0.6103(3) 0.0443(11) Uani 1 1 d . . . . .
C3 C 0.7534(4) 1.2817(4) -0.1813(4) 0.0478(12) Uani 1 1 d . . . . .
C7 C 0.5290(4) 1.3218(4) -0.2528(4) 0.0500(13) Uani 1 1 d . . . . .
C18 C 0.6912(5) 0.7673(5) 0.0548(4) 0.0556(13) Uani 1 1 d . . . . .
H18 H 0.668123 0.735379 0.012580 0.067 Uiso 1 1 calc R . . . .
C32 C 0.8543(4) -0.2713(4) 0.8057(3) 0.0464(12) Uani 1 1 d . . . . .
C37 C 0.7395(5) -0.2972(4) 0.6261(4) 0.0558(14) Uani 1 1 d . . . . .
H37 H 0.698788 -0.333180 0.686220 0.067 Uiso 1 1 calc R . . . .
C33 C 0.7743(5) -0.1341(4) 0.6892(3) 0.0491(12) Uani 1 1 d . . . . .
H33 H 0.707722 -0.086824 0.686427 0.059 Uiso 1 1 calc R . . . .
C22 C 0.8052(5) 0.2130(4) 0.5203(4) 0.0532(13) Uani 1 1 d . . . . .
C27 C 0.9585(5) -0.2259(5) 0.7588(4) 0.0547(13) Uani 1 1 d . . . . .
C11 C 0.5136(5) 1.2058(6) -0.3571(4) 0.0645(16) Uani 1 1 d . . . . .
H11 H 0.523309 1.137077 -0.371259 0.077 Uiso 1 1 calc R . . . .
C15 C 0.7581(5) 0.8494(5) 0.1851(4) 0.0612(15) Uani 1 1 d . . . . .
H15 H 0.779562 0.878760 0.229656 0.073 Uiso 1 1 calc R . . . .
C19 C 0.7346(5) 0.7001(5) 0.1313(4) 0.0576(14) Uani 1 1 d . . . . .
H19 H 0.741317 0.623455 0.137399 0.069 Uiso 1 1 calc R . . . .
C2 C 0.7885(5) 1.3917(5) -0.2174(5) 0.0650(15) Uani 1 1 d . . . . .
H2A H 0.738056 1.449520 -0.211831 0.078 Uiso 1 1 calc R . . . .
C16 C 0.7180(6) 0.9231(5) 0.1093(4) 0.0701(17) Uani 1 1 d . . . . .
H16 H 0.714450 0.999818 0.103092 0.084 Uiso 1 1 calc R . . . .
C1 C 0.8978(5) 1.4171(5) -0.2619(4) 0.0628(15) Uani 1 1 d . . . . .
H1 H 0.918628 1.492183 -0.285925 0.075 Uiso 1 1 calc R . . . .
C25 C 0.7982(5) 0.0935(5) 0.5777(4) 0.0567(13) Uani 1 1 d . . . . .
H25 H 0.737813 0.050068 0.581510 0.068 Uiso 1 1 calc R . . . .
C31 C 0.8460(5) -0.3759(5) 0.8741(4) 0.0595(14) Uani 1 1 d . . . . .
H31 H 0.776754 -0.405244 0.907114 0.071 Uiso 1 1 calc R . . . .
C20 C 0.7434(5) 0.3641(5) 0.4030(4) 0.0587(14) Uani 1 1 d . . . . .
H20 H 0.695789 0.388606 0.360580 0.070 Uiso 1 1 calc R . . . .
C8 C 0.4842(5) 1.4120(5) -0.3153(4) 0.0668(16) Uani 1 1 d . . . . .
H8 H 0.474834 1.481961 -0.303371 0.080 Uiso 1 1 calc R . . . .
C35 C 0.8435(5) -0.1437(5) 0.5173(4) 0.0646(16) Uani 1 1 d . . . . .
H35 H 0.878083 -0.074535 0.502125 0.078 Uiso 1 1 calc R . . . .
C38 C 0.7523(5) -0.3468(5) 0.5522(4) 0.0573(14) Uani 1 1 d . . . . .
H38 H 0.722296 -0.417837 0.565519 0.069 Uiso 1 1 calc R . . . .
C42 C 0.5085(5) -0.3674(5) 0.8699(4) 0.0670(16) Uani 1 1 d . . . . .
C10 C 0.4696(5) 1.2944(7) -0.4172(4) 0.0730(19) Uani 1 1 d . . . . .
H10 H 0.450535 1.286085 -0.472056 0.088 Uiso 1 1 calc R . . . .
C21 C 0.7369(5) 0.2543(5) 0.4574(4) 0.0628(15) Uani 1 1 d . . . . .
H21 H 0.684864 0.207211 0.451299 0.075 Uiso 1 1 calc R . . . .
C34 C 0.8473(6) -0.1968(5) 0.4486(4) 0.0680(16) Uani 1 1 d . . . . .
H34 H 0.881889 -0.159576 0.386578 0.082 Uiso 1 1 calc R . . . .
C24 C 0.8837(6) 0.3969(5) 0.4706(5) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.934595 0.445526 0.476273 0.094 Uiso 1 1 calc R . . . .
C26 C 0.9698(5) -0.1091(5) 0.6962(4) 0.0614(15) Uani 1 1 d . . . . .
C23 C 0.8818(6) 0.2893(5) 0.5251(5) 0.079(2) Uani 1 1 d . . . . .
H23 H 0.931305 0.265596 0.565941 0.095 Uiso 1 1 calc R . . . .
C9 C 0.4540(5) 1.3952(7) -0.3957(5) 0.082(2) Uani 1 1 d . . . . .
H9A H 0.422323 1.454370 -0.435758 0.098 Uiso 1 1 calc R . . . .
C30 C 0.9405(6) -0.4351(5) 0.8922(4) 0.0698(17) Uani 1 1 d . . . . .
H30 H 0.934620 -0.504843 0.937335 0.084 Uiso 1 1 calc R . . . .
C4 C 0.8337(5) 1.2001(5) -0.1940(5) 0.0715(17) Uani 1 1 d . . . . .
H4 H 0.814448 1.124509 -0.173194 0.086 Uiso 1 1 calc R . . . .
C28 C 1.0541(5) -0.2879(5) 0.7783(4) 0.0697(16) Uani 1 1 d . . . . .
H28 H 1.123575 -0.258011 0.746559 0.084 Uiso 1 1 calc R . . . .
C5 C 0.9421(5) 1.2315(6) -0.2376(5) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.994449 1.175333 -0.243433 0.100 Uiso 1 1 calc R . . . .
F1 F 0.3456(5) -0.3807(8) 0.8159(5) 0.183(4) Uani 1 1 d . U . . .
C29 C 1.0466(6) -0.3916(5) 0.8435(5) 0.0741(18) Uani 1 1 d . . . . .
H29 H 1.110135 -0.432631 0.855363 0.089 Uiso 1 1 calc R . . . .
F3 F 0.3236(4) -0.3309(9) 0.9381(7) 0.237(5) Uani 1 1 d . U . . .
C41 C 0.3849(7) -0.3848(8) 0.8910(6) 0.090(2) Uani 1 1 d . . . . .
F2 F 0.3581(6) -0.4966(8) 0.9361(7) 0.221(4) Uani 1 1 d . U . . .
C40 C 0.9892(13) 1.1022(12) 0.0680(10) 0.145(4) Uani 1 1 d . . . . .
C39 C 0.9575(15) 1.2058(14) 0.0060(9) 0.196(6) Uani 1 1 d . . . . .
H39A H 0.972078 1.200498 -0.058570 0.294 Uiso 1 1 calc GR . . . .
H39B H 0.999387 1.266647 0.009302 0.294 Uiso 1 1 calc GR . . . .
H39C H 0.879852 1.219238 0.025935 0.294 Uiso 1 1 calc GR . . . .
N11 N 1.0141(18) 1.0255(13) 0.1147(16) 0.286(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N5 2.294(4) . ?
Ag1 N6 2.285(5) . ?
Ag1 N10 2.420(5) 1_565 ?
Ag1 N1 2.450(5) 2_775 ?
N4 N3 1.386(5) . ?
N4 C14 1.279(6) . ?
N3 C6 1.477(6) . ?
N3 C13 1.390(6) . ?
O1 C13 1.219(6) . ?
N8 N7 1.372(6) . ?
N8 C33 1.480(7) . ?
N8 C26 1.407(7) . ?
N9 C32 1.385(6) . ?
N9 C33 1.447(6) . ?
N5 C15 1.332(7) . ?
N5 C19 1.337(7) . ?
N6 C20 1.349(7) . ?
N6 C24 1.357(7) . ?
N7 C25 1.270(7) . ?
N2 C6 1.452(6) . ?
N2 C7 1.374(7) . ?
N10 C38 1.335(7) . ?
N10 C34 1.344(7) . ?
O2 C26 1.227(7) . ?
O3 C42 1.244(8) . ?
C14 C17 1.481(7) . ?
C6 C3 1.514(7) . ?
C17 C18 1.363(7) . ?
C17 C16 1.397(8) . ?
O4 C42 1.233(8) . ?
N1 C1 1.339(7) . ?
N1 C5 1.333(8) . ?
C13 C12 1.479(7) . ?
C12 C7 1.419(8) . ?
C12 C11 1.408(7) . ?
C36 C37 1.402(7) . ?
C36 C33 1.522(7) . ?
C36 C35 1.390(7) . ?
C3 C2 1.379(8) . ?
C3 C4 1.395(8) . ?
C7 C8 1.407(7) . ?
C18 C19 1.394(7) . ?
C32 C27 1.395(7) . ?
C32 C31 1.400(7) . ?
C37 C38 1.383(8) . ?
C22 C25 1.486(7) . ?
C22 C21 1.365(8) . ?
C22 C23 1.405(9) . ?
C27 C26 1.483(7) . ?
C27 C28 1.405(8) . ?
C11 C10 1.372(8) . ?
C15 C16 1.399(8) . ?
C2 C1 1.385(8) . ?
C31 C30 1.375(8) . ?
C20 C21 1.372(8) . ?
C8 C9 1.398(10) . ?
C35 C34 1.357(8) . ?
C42 C41 1.508(10) . ?
C10 C9 1.369(10) . ?
C24 C23 1.352(8) . ?
C30 C29 1.413(9) . ?
C4 C5 1.384(9) . ?
C28 C29 1.371(9) . ?
F1 C41 1.298(9) . ?
F3 C41 1.220(9) . ?
C41 F2 1.387(12) . ?
C40 C39 1.441(17) . ?
C40 N11 1.080(18) . ?

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
N5 Ag1 N10 115.47(17) . 1_565 ?
N5 Ag1 N1 98.10(17) . 2_775 ?
N6 Ag1 N5 136.80(16) . . ?
N6 Ag1 N10 98.58(16) . 1_565 ?
N6 Ag1 N1 104.35(17) . 2_775 ?
N10 Ag1 N1 95.77(16) 1_565 2_775 ?
C14 N4 N3 122.2(4) . . ?
N4 N3 C6 109.8(4) . . ?
N4 N3 C13 127.4(4) . . ?
C13 N3 C6 119.4(4) . . ?
N7 N8 C33 124.2(4) . . ?
N7 N8 C26 116.1(4) . . ?
C26 N8 C33 118.4(4) . . ?
C32 N9 C33 115.5(4) . . ?
C15 N5 Ag1 120.0(4) . . ?
C15 N5 C19 116.8(4) . . ?
C19 N5 Ag1 123.1(4) . . ?
C20 N6 Ag1 125.7(4) . . ?
C20 N6 C24 115.5(5) . . ?
C24 N6 Ag1 118.7(4) . . ?
C25 N7 N8 119.8(5) . . ?
C7 N2 C6 118.0(4) . . ?
C38 N10 Ag1 126.6(4) . 1_545 ?
C38 N10 C34 115.0(5) . . ?
C34 N10 Ag1 118.4(4) . 1_545 ?
N4 C14 C17 117.0(5) . . ?
N3 C6 C3 112.2(4) . . ?
N2 C6 N3 109.2(4) . . ?
N2 C6 C3 112.4(4) . . ?
C18 C17 C14 120.2(5) . . ?
C18 C17 C16 117.8(5) . . ?
C16 C17 C14 122.0(5) . . ?
C1 N1 Ag1 124.4(4) . 2_775 ?
C5 N1 Ag1 118.0(4) . 2_775 ?
C5 N1 C1 117.1(5) . . ?
N3 C13 C12 115.2(5) . . ?
O1 C13 N3 122.9(4) . . ?
O1 C13 C12 121.9(5) . . ?
C7 C12 C13 120.6(5) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 C7 119.1(5) . . ?
C37 C36 C33 121.6(4) . . ?
C35 C36 C37 115.7(5) . . ?
C35 C36 C33 122.6(4) . . ?
C2 C3 C6 121.8(5) . . ?
C2 C3 C4 116.0(5) . . ?
C4 C3 C6 122.2(5) . . ?
N2 C7 C12 118.6(4) . . ?
N2 C7 C8 122.4(5) . . ?
C8 C7 C12 118.9(5) . . ?
C17 C18 C19 119.1(5) . . ?
N9 C32 C27 118.5(4) . . ?
N9 C32 C31 121.6(5) . . ?
C27 C32 C31 119.8(5) . . ?
C38 C37 C36 119.9(5) . . ?
N8 C33 C36 110.8(4) . . ?
N9 C33 N8 108.1(4) . . ?
N9 C33 C36 114.5(4) . . ?
C21 C22 C25 120.6(5) . . ?
C21 C22 C23 116.0(5) . . ?
C23 C22 C25 123.4(5) . . ?
C32 C27 C26 120.8(5) . . ?
C32 C27 C28 119.5(5) . . ?
C28 C27 C26 119.4(5) . . ?
C10 C11 C12 121.4(6) . . ?
N5 C15 C16 122.8(5) . . ?
N5 C19 C18 124.1(5) . . ?
C3 C2 C1 120.8(5) . . ?
C17 C16 C15 119.4(5) . . ?
N1 C1 C2 122.8(5) . . ?
N7 C25 C22 119.6(5) . . ?
C30 C31 C32 119.8(5) . . ?
N6 C20 C21 123.2(5) . . ?
C9 C8 C7 119.2(6) . . ?
C34 C35 C36 120.0(5) . . ?
N10 C38 C37 124.0(5) . . ?
O3 C42 C41 114.8(6) . . ?
O4 C42 O3 129.8(7) . . ?
O4 C42 C41 115.4(6) . . ?
C9 C10 C11 119.3(6) . . ?
C22 C21 C20 121.3(5) . . ?
N10 C34 C35 125.3(5) . . ?
C23 C24 N6 123.9(6) . . ?
N8 C26 C27 114.3(5) . . ?
O2 C26 N8 121.9(5) . . ?
O2 C26 C27 123.8(6) . . ?
C24 C23 C22 120.3(5) . . ?
C10 C9 C8 122.1(5) . . ?
C31 C30 C29 121.0(5) . . ?
C5 C4 C3 120.1(6) . . ?
C29 C28 C27 121.0(6) . . ?
N1 C5 C4 123.3(6) . . ?
C28 C29 C30 118.9(6) . . ?
F1 C41 C42 113.6(7) . . ?
F1 C41 F2 95.2(7) . . ?
F3 C41 C42 119.9(6) . . ?
F3 C41 F1 108.4(9) . . ?
F3 C41 F2 105.7(8) . . ?
F2 C41 C42 111.0(8) . . ?
N11 C40 C39 179(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 241.3 36.4 ?

_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_qqqq
_database_code_depnum_ccdc_archive 'CCDC 2361659'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Ag N10 O2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C41 H33 Ag F3 N11 O5 S'
_chemical_formula_weight         956.71
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   12.265(3)
_cell_length_b                   12.471(3)
_cell_length_c                   14.971(4)
_cell_angle_alpha                76.925(8)
_cell_angle_beta                 73.214(7)
_cell_angle_gamma                88.047(7)
_cell_volume                     2134.3(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48510
_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         25.996
_diffrn_reflns_theta_min         2.362
_diffrn_ambient_temperature      273.15
_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                6387
_reflns_number_total             8348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.077
_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)+(0.1464P)²+0.0429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(N11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
3.a Ternary CH refined with riding coordinates:
 C6(H6), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N9(H9), C25(H25), C21(H21), C4(H4), C2(H2A), C14(H14), C1(H1),
 C17(H17), C23(H23), C20(H20), C8(H8), C5(H5), C31(H31), C35(H35), C24(H24),
 C38(H38), C11(H11), C36(H36), C9(H9A), C16(H16), C18(H18), C28(H28), C10(H10),
 C19(H19), C37(H37), C30(H30), C29(H29)
3.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_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 0.62260(3) 0.82405(3) 0.32381(2) 0.05407(18) Uani 1 1 d . . . . .
S1 S -0.37525(15) 0.45302(14) 0.89513(13) 0.0826(4) Uani 1 1 d . . . . .
N8 N 1.1290(3) 0.6066(3) -0.1235(2) 0.0420(7) Uani 1 1 d . . . . .
N7 N 1.0518(3) 0.6427(3) -0.0496(2) 0.0410(7) Uani 1 1 d . . . . .
O2 O 1.0113(3) 0.5815(3) -0.2112(2) 0.0624(9) Uani 1 1 d . . . . .
N5 N 0.4353(3) 0.8084(3) 0.4116(3) 0.0518(9) Uani 1 1 d . . . . .
N1 N -0.3037(3) 0.8011(3) 0.4614(3) 0.0510(9) Uani 1 1 d . . . . .
N6 N 0.7317(3) 0.7683(3) 0.1942(3) 0.0492(8) Uani 1 1 d . . . . .
N2 N -0.2240(3) 0.7512(3) 0.7849(3) 0.0509(9) Uani 1 1 d . . . . .
H2 H -0.234438 0.688991 0.825831 0.061 Uiso 1 1 calc R . . . .
O1 O -0.0584(3) 1.0456(3) 0.6618(3) 0.0817(12) Uani 1 1 d . . . . .
N3 N -0.0674(3) 0.8595(3) 0.6740(3) 0.0494(8) Uani 1 1 d . . . . .
N9 N 1.3245(3) 0.5598(3) -0.1697(3) 0.0562(10) Uani 1 1 d . . . . .
H9 H 1.376689 0.531967 -0.144386 0.067 Uiso 1 1 calc R . . . .
N4 N 0.0453(3) 0.8663(3) 0.6207(3) 0.0509(9) Uani 1 1 d . . . . .
C3 C -0.2029(3) 0.7792(3) 0.6111(3) 0.0421(9) Uani 1 1 d . . . . .
N10 N 1.3409(4) 0.9767(3) -0.2740(3) 0.0606(10) Uani 1 1 d . . . . .
C34 C 1.2781(4) 0.7560(3) -0.1838(3) 0.0440(9) Uani 1 1 d . . . . .
C6 C -0.1445(3) 0.7642(4) 0.6903(3) 0.0443(9) Uani 1 1 d . . . . .
H6 H -0.099014 0.698149 0.688801 0.053 Uiso 1 1 calc R . . . .
C25 C 0.9445(4) 0.6388(3) -0.0370(3) 0.0459(9) Uani 1 1 d . . . . .
H25 H 0.913222 0.610123 -0.076683 0.055 Uiso 1 1 calc R . . . .
C33 C 1.2465(3) 0.6361(3) -0.1286(3) 0.0470(9) Uani 1 1 d . . . . .
H33 H 1.249883 0.629962 -0.063032 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8719(3) 0.6827(3) 0.0445(3) 0.0427(9) Uani 1 1 d . . . . .
C26 C 1.1063(4) 0.5813(3) -0.2022(3) 0.0461(9) Uani 1 1 d . . . . .
C21 C 0.7566(4) 0.6935(4) 0.0564(3) 0.0506(10) Uani 1 1 d . . . . .
H21 H 0.723689 0.671537 0.014390 0.061 Uiso 1 1 calc R . . . .
C27 C 1.2089(4) 0.5480(4) -0.2715(3) 0.0541(11) Uani 1 1 d . . . . .
C12 C -0.2325(4) 0.9463(4) 0.7585(3) 0.0494(10) Uani 1 1 d . . . . .
C4 C -0.3041(4) 0.7245(4) 0.6239(3) 0.0532(11) Uani 1 1 d . . . . .
H4 H -0.340183 0.678509 0.682751 0.064 Uiso 1 1 calc R . . . .
C2 C -0.1540(4) 0.8462(4) 0.5204(3) 0.0590(12) Uani 1 1 d . . . . .
H2A H -0.086633 0.886394 0.507943 0.071 Uiso 1 1 calc R . . . .
C14 C 0.0846(4) 0.7910(4) 0.5780(3) 0.0531(10) Uani 1 1 d . . . . .
H14 H 0.037866 0.731691 0.582405 0.064 Uiso 1 1 calc R . . . .
C7 C -0.2819(3) 0.8424(4) 0.8065(3) 0.0469(10) Uani 1 1 d . . . . .
C32 C 1.3132(4) 0.5327(3) -0.2508(4) 0.0569(12) Uani 1 1 d . . . . .
C1 C -0.2059(4) 0.8520(5) 0.4507(4) 0.0627(13) Uani 1 1 d . . . . .
H1 H -0.169920 0.895190 0.390461 0.075 Uiso 1 1 calc R . . . .
C15 C 0.2079(4) 0.7979(4) 0.5198(3) 0.0494(10) Uani 1 1 d . . . . .
C17 C 0.3580(4) 0.7388(4) 0.4048(3) 0.0549(11) Uani 1 1 d . . . . .
H17 H 0.382518 0.691698 0.363395 0.066 Uiso 1 1 calc R . . . .
C23 C 0.9143(4) 0.7148(4) 0.1104(3) 0.0552(11) Uani 1 1 d . . . . .
H23 H 0.991320 0.708399 0.105891 0.066 Uiso 1 1 calc R . . . .
C20 C 0.6907(4) 0.7363(4) 0.1296(3) 0.0533(11) Uani 1 1 d . . . . .
H20 H 0.613423 0.743737 0.135260 0.064 Uiso 1 1 calc R . . . .
C8 C -0.3872(4) 0.8353(5) 0.8781(3) 0.0606(13) Uani 1 1 d . . . . .
H8 H -0.419697 0.766993 0.913931 0.073 Uiso 1 1 calc R . . . .
C5 C -0.3518(4) 0.7383(4) 0.5490(3) 0.0565(11) Uani 1 1 d . . . . .
H5 H -0.421077 0.702064 0.559903 0.068 Uiso 1 1 calc R . . . .
C31 C 1.4023(5) 0.4872(4) -0.3130(4) 0.0752(18) Uani 1 1 d . . . . .
H31 H 1.472640 0.477169 -0.300951 0.090 Uiso 1 1 calc R . . . .
C35 C 1.3906(4) 0.7906(4) -0.2245(4) 0.0608(12) Uani 1 1 d . . . . .
H35 H 1.447825 0.739894 -0.223160 0.073 Uiso 1 1 calc R . . . .
C13 C -0.1135(4) 0.9590(4) 0.6934(3) 0.0544(11) Uani 1 1 d . . . . .
C24 C 0.8429(4) 0.7565(4) 0.1826(4) 0.0568(11) Uani 1 1 d . . . . .
H24 H 0.873937 0.777641 0.226050 0.068 Uiso 1 1 calc R . . . .
C38 C 1.1967(4) 0.8348(4) -0.1937(4) 0.0619(13) Uani 1 1 d . . . . .
H38 H 1.119529 0.814912 -0.170342 0.074 Uiso 1 1 calc R . . . .
C11 C -0.2904(4) 1.0411(5) 0.7768(4) 0.0666(13) Uani 1 1 d . . . . .
H11 H -0.258144 1.110301 0.743331 0.080 Uiso 1 1 calc R . . . .
C36 C 1.4187(4) 0.9004(4) -0.2674(4) 0.0614(12) Uani 1 1 d . . . . .
H36 H 1.495354 0.921920 -0.292854 0.074 Uiso 1 1 calc R . . . .
C9 C -0.4408(4) 0.9294(6) 0.8942(4) 0.0731(16) Uani 1 1 d . . . . .
H9A H -0.510850 0.923961 0.940734 0.088 Uiso 1 1 calc R . . . .
C16 C 0.2459(4) 0.7337(4) 0.4557(4) 0.0605(12) Uani 1 1 d . . . . .
H16 H 0.195397 0.686240 0.446436 0.073 Uiso 1 1 calc R . . . .
C18 C 0.3975(4) 0.8722(5) 0.4740(4) 0.0721(16) Uani 1 1 d . . . . .
H18 H 0.448571 0.920784 0.481192 0.087 Uiso 1 1 calc R . . . .
C28 C 1.1959(6) 0.5182(5) -0.3517(4) 0.0765(17) Uani 1 1 d . . . . .
H28 H 1.126701 0.528398 -0.365800 0.092 Uiso 1 1 calc R . . . .
C10 C -0.3951(5) 1.0322(6) 0.8442(4) 0.0762(16) Uani 1 1 d . . . . .
H10 H -0.434545 1.094946 0.855927 0.091 Uiso 1 1 calc R . . . .
C19 C 0.2842(4) 0.8681(5) 0.5285(4) 0.0712(15) Uani 1 1 d . . . . .
H19 H 0.260582 0.913809 0.571210 0.085 Uiso 1 1 calc R . . . .
C37 C 1.2312(4) 0.9420(4) -0.2382(4) 0.0656(13) Uani 1 1 d . . . . .
H37 H 1.175470 0.993511 -0.243851 0.079 Uiso 1 1 calc R . . . .
C30 C 1.3857(6) 0.4581(4) -0.3906(4) 0.089(2) Uani 1 1 d . . . . .
H30 H 1.444821 0.427155 -0.430347 0.107 Uiso 1 1 calc R . . . .
C29 C 1.2850(8) 0.4732(5) -0.4109(4) 0.094(2) Uani 1 1 d . . . . .
H29 H 1.275623 0.453379 -0.464595 0.113 Uiso 1 1 calc R . . . .
O5 O -0.3031(7) 0.5254(5) 0.9170(6) 0.147(3) Uani 1 1 d . . . . .
O4 O -0.4089(8) 0.3656(7) 0.9768(5) 0.185(4) Uani 1 1 d . . . . .
O3 O -0.4410(7) 0.5054(10) 0.8379(6) 0.212(5) Uani 1 1 d . . . . .
F3 F -0.1967(8) 0.3385(8) 0.8567(6) 0.232(5) Uani 1 1 d . . . . .
F2 F -0.2243(10) 0.4563(9) 0.7337(6) 0.277(6) Uani 1 1 d . . . A 2
C39 C 0.8948(8) 1.0091(9) -0.0666(7) 0.111(3) Uani 1 1 d . . . . .
F1 F -0.3192(11) 0.3156(8) 0.7875(9) 0.262(5) Uani 1 1 d . . . . .
C41 C -0.2637(10) 0.3917(10) 0.8144(9) 0.135(3) Uani 1 1 d . U . A 2
N11 N 0.9722(11) 0.9836(16) -0.1190(11) 0.247(7) Uani 1 1 d . U . . .
C40 C 0.7947(10) 1.0427(12) -0.0051(8) 0.171(5) Uani 1 1 d . . . . .
H40A H 0.737933 1.059806 -0.038464 0.256 Uiso 1 1 calc GR . . . .
H40B H 0.812214 1.106722 0.014304 0.256 Uiso 1 1 calc GR . . . .
H40C H 0.766121 0.984134 0.050459 0.256 Uiso 1 1 calc GR . . . .


_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 N5 2.284(3) . ?
Ag1 N1 2.436(4) 1_655 ?
Ag1 N6 2.255(3) . ?
Ag1 N10 2.444(4) 2_775 ?
S1 O5 1.435(6) . ?
S1 O4 1.410(7) . ?
S1 O3 1.387(7) . ?
S1 C41 1.819(11) . ?
N8 N7 1.383(4) . ?
N8 C33 1.476(5) . ?
N8 C26 1.390(6) . ?
N7 C25 1.275(5) . ?
O2 C26 1.211(5) . ?
N5 C17 1.346(6) . ?
N5 C18 1.335(6) . ?
N1 C1 1.327(6) . ?
N1 C5 1.342(6) . ?
N6 C20 1.348(6) . ?
N6 C24 1.331(6) . ?
N2 C6 1.447(5) . ?
N2 C7 1.372(6) . ?
O1 C13 1.217(6) . ?
N3 N4 1.377(5) . ?
N3 C6 1.477(5) . ?
N3 C13 1.401(6) . ?
N9 C33 1.436(5) . ?
N9 C32 1.377(7) . ?
N4 C14 1.259(6) . ?
C3 C6 1.527(6) . ?
C3 C4 1.379(6) . ?
C3 C2 1.397(6) . ?
N10 C36 1.332(6) . ?
N10 C37 1.344(6) . ?
C34 C33 1.537(6) . ?
C34 C35 1.377(6) . ?
C34 C38 1.392(6) . ?
C25 C22 1.491(5) . ?
C22 C21 1.379(6) . ?
C22 C23 1.376(6) . ?
C26 C27 1.496(6) . ?
C21 C20 1.366(6) . ?
C27 C32 1.397(7) . ?
C27 C28 1.387(7) . ?
C12 C7 1.395(7) . ?
C12 C13 1.493(6) . ?
C12 C11 1.399(7) . ?
C4 C5 1.384(7) . ?
C2 C1 1.360(7) . ?
C14 C15 1.506(6) . ?
C7 C8 1.410(6) . ?
C32 C31 1.411(6) . ?
C15 C16 1.358(7) . ?
C15 C19 1.356(7) . ?
C17 C16 1.361(6) . ?
C23 C24 1.372(6) . ?
C8 C9 1.360(8) . ?
C31 C30 1.362(10) . ?
C35 C36 1.384(7) . ?
C38 C37 1.373(7) . ?
C11 C10 1.375(7) . ?
C9 C10 1.375(9) . ?
C18 C19 1.390(7) . ?
C28 C29 1.386(8) . ?
C30 C29 1.352(11) . ?
F3 C41 1.261(11) . ?
F2 C41 1.262(13) . ?
C39 N11 1.131(13) . ?
C39 C40 1.421(13) . ?
F1 C41 1.379(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N1 95.15(13) . 1_655 ?
N5 Ag1 N10 102.97(15) . 2_775 ?
N1 Ag1 N10 94.76(14) 1_655 2_775 ?
N6 Ag1 N5 137.02(14) . . ?
N6 Ag1 N1 117.43(13) . 1_655 ?
N6 Ag1 N10 101.43(14) . 2_775 ?
O5 S1 C41 97.4(5) . . ?
O4 S1 O5 105.8(5) . . ?
O4 S1 C41 102.0(6) . . ?
O3 S1 O5 114.7(6) . . ?
O3 S1 O4 127.7(7) . . ?
O3 S1 C41 103.8(5) . . ?
N7 N8 C33 110.3(3) . . ?
N7 N8 C26 126.5(3) . . ?
C26 N8 C33 119.9(3) . . ?
C25 N7 N8 122.5(4) . . ?
C17 N5 Ag1 124.5(3) . . ?
C18 N5 Ag1 119.0(3) . . ?
C18 N5 C17 116.5(4) . . ?
C1 N1 Ag1 118.8(3) . 1_455 ?
C1 N1 C5 115.3(4) . . ?
C5 N1 Ag1 125.8(3) . 1_455 ?
C20 N6 Ag1 124.2(3) . . ?
C24 N6 Ag1 119.7(3) . . ?
C24 N6 C20 115.9(4) . . ?
C7 N2 C6 117.1(3) . . ?
N4 N3 C6 123.7(4) . . ?
N4 N3 C13 115.3(4) . . ?
C13 N3 C6 119.4(3) . . ?
C32 N9 C33 118.0(4) . . ?
C14 N4 N3 119.1(4) . . ?
C4 C3 C6 122.1(4) . . ?
C4 C3 C2 116.5(4) . . ?
C2 C3 C6 121.4(4) . . ?
C36 N10 Ag1 126.2(3) . 2_775 ?
C36 N10 C37 116.7(4) . . ?
C37 N10 Ag1 116.5(3) . 2_775 ?
C35 C34 C33 120.5(4) . . ?
C35 C34 C38 116.8(4) . . ?
C38 C34 C33 122.7(4) . . ?
N2 C6 N3 108.0(4) . . ?
N2 C6 C3 113.2(3) . . ?
N3 C6 C3 110.6(3) . . ?
N7 C25 C22 116.6(4) . . ?
N8 C33 C34 110.7(3) . . ?
N9 C33 N8 110.1(3) . . ?
N9 C33 C34 112.2(3) . . ?
C21 C22 C25 120.2(4) . . ?
C23 C22 C25 123.1(4) . . ?
C23 C22 C21 116.7(4) . . ?
N8 C26 C27 113.6(4) . . ?
O2 C26 N8 122.8(4) . . ?
O2 C26 C27 123.5(4) . . ?
C20 C21 C22 120.2(4) . . ?
C32 C27 C26 121.3(4) . . ?
C28 C27 C26 118.7(5) . . ?
C28 C27 C32 119.4(5) . . ?
C7 C12 C13 121.0(4) . . ?
C7 C12 C11 120.2(4) . . ?
C11 C12 C13 118.6(4) . . ?
C3 C4 C5 119.9(4) . . ?
C1 C2 C3 119.2(4) . . ?
N4 C14 C15 119.4(4) . . ?
N2 C7 C12 118.6(4) . . ?
N2 C7 C8 122.7(4) . . ?
C12 C7 C8 118.7(4) . . ?
N9 C32 C27 119.0(4) . . ?
N9 C32 C31 122.4(5) . . ?
C27 C32 C31 118.5(5) . . ?
N1 C1 C2 125.5(4) . . ?
C16 C15 C14 120.5(4) . . ?
C19 C15 C14 121.8(4) . . ?
C19 C15 C16 117.7(4) . . ?
N5 C17 C16 123.3(4) . . ?
C24 C23 C22 120.0(4) . . ?
N6 C20 C21 123.4(4) . . ?
C9 C8 C7 119.3(5) . . ?
N1 C5 C4 123.6(4) . . ?
C30 C31 C32 120.3(6) . . ?
C34 C35 C36 120.2(4) . . ?
O1 C13 N3 121.9(4) . . ?
O1 C13 C12 124.5(5) . . ?
N3 C13 C12 113.5(4) . . ?
N6 C24 C23 123.8(4) . . ?
C37 C38 C34 119.5(4) . . ?
C10 C11 C12 120.0(5) . . ?
N10 C36 C35 123.0(4) . . ?
C8 C9 C10 122.4(5) . . ?
C15 C16 C17 120.0(4) . . ?
N5 C18 C19 121.9(5) . . ?
C29 C28 C27 120.6(7) . . ?
C11 C10 C9 119.3(5) . . ?
C15 C19 C18 120.4(5) . . ?
N10 C37 C38 123.6(4) . . ?
C29 C30 C31 121.4(5) . . ?
C30 C29 C28 119.9(6) . . ?
N11 C39 C40 176.7(12) . . ?
F3 C41 S1 111.8(9) . . ?
F3 C41 F2 119.9(12) . . ?
F3 C41 F1 106.4(11) . . ?
F2 C41 S1 112.3(8) . . ?
F2 C41 F1 99.0(12) . . ?
F1 C41 S1 105.3(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 131.4 33.0 ?

_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_qq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2361657'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H60 Ag2 N20 O4), 0.5(C4 H6 N2), Cl O4'
_chemical_formula_sum            'C40 H33 Ag Cl N11 O6'
_chemical_formula_weight         907.09
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.859(2)
_cell_length_b                   18.158(3)
_cell_length_c                   8.4544(11)
_cell_angle_alpha                90
_cell_angle_beta                 120.335(4)
_cell_angle_gamma                90
_cell_volume                     1968.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21236
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_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         0.931
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3348
_reflns_number_total             3450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 1551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.3992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.05
3. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), N2(H2A)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 1.000000 0.67184(2) 1.500000 0.04463(16) Uani 1 2 d S T P . .
C1 C 0.5676(4) 0.3150(3) 0.3358(8) 0.0572(14) Uani 1 1 d . . . . .
H1 H 0.495502 0.316676 0.260596 0.069 Uiso 1 1 calc R . . . .
C2 C 0.6260(4) 0.3693(3) 0.3153(7) 0.0527(13) Uani 1 1 d . . . . .
H2 H 0.593426 0.406189 0.228079 0.063 Uiso 1 1 calc R . . . .
C3 C 0.7329(3) 0.3684(2) 0.4254(5) 0.0317(8) Uani 1 1 d . . . . .
C4 C 0.7752(4) 0.3125(3) 0.5514(7) 0.0447(11) Uani 1 1 d . . . . .
H4 H 0.846960 0.310127 0.629952 0.054 Uiso 1 1 calc R . . . .
C5 C 0.7115(4) 0.2602(3) 0.5617(7) 0.0489(11) Uani 1 1 d . . . . .
H5 H 0.742338 0.222421 0.646905 0.059 Uiso 1 1 calc R . . . .
C6 C 0.8055(3) 0.4247(2) 0.4134(6) 0.0356(9) Uani 1 1 d . . . . .
H6 H 0.875034 0.417662 0.520722 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7360(4) 0.4413(3) 0.0860(7) 0.0427(11) Uani 1 1 d . . . . .
C8 C 0.7147(5) 0.4119(3) -0.0823(9) 0.0596(16) Uani 1 1 d . . . . .
H8 H 0.751723 0.371286 -0.085648 0.071 Uiso 1 1 calc R . . . .
C9 C 0.6386(6) 0.4434(4) -0.2434(8) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.626134 0.424206 -0.354763 0.090 Uiso 1 1 calc R . . . .
C10 C 0.5804(5) 0.5030(4) -0.2426(8) 0.0711(18) Uani 1 1 d . . . . .
H10 H 0.527688 0.522597 -0.352111 0.085 Uiso 1 1 calc R . . . .
C11 C 0.6018(4) 0.5329(3) -0.0765(6) 0.0516(12) Uani 1 1 d . . . . .
H11 H 0.564090 0.573426 -0.074441 0.062 Uiso 1 1 calc R . . . .
C12 C 0.6792(4) 0.5029(2) 0.0869(6) 0.0393(9) Uani 1 1 d . . . . .
C13 C 0.7047(3) 0.5391(2) 0.2616(6) 0.0347(9) Uani 1 1 d . . . . .
C14 C 0.7763(4) 0.5793(3) 0.6405(6) 0.0408(10) Uani 1 1 d . . . . .
H14 H 0.727271 0.610272 0.550577 0.049 Uiso 1 1 calc R . . . .
C15 C 0.9240(3) 0.5667(2) 1.1546(6) 0.0364(9) Uani 1 1 d . . . . .
H15 H 0.967118 0.533293 1.244781 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8836(3) 0.5469(2) 0.9743(6) 0.0354(9) Uani 1 1 d . . . . .
H16 H 0.898390 0.500943 0.944508 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8206(3) 0.5959(2) 0.8372(6) 0.0366(9) Uani 1 1 d . . . . .
C18 C 0.7988(4) 0.6628(4) 0.8894(6) 0.0505(12) Uani 1 1 d . . . . .
H18 H 0.755459 0.696827 0.801444 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8421(3) 0.6785(4) 1.0738(5) 0.0497(11) Uani 1 1 d . . . . .
H19 H 0.827080 0.723677 1.106862 0.060 Uiso 1 1 calc R . . . .
N1 N 0.6084(3) 0.2606(2) 0.4566(6) 0.0458(9) Uani 1 1 d . . . . .
N2 N 0.8144(4) 0.4153(2) 0.2510(7) 0.0479(10) Uani 1 1 d . . . . .
H2A H 0.868037 0.393940 0.258236 0.057 Uiso 1 1 calc R . . . .
N3 N 0.7728(3) 0.50111(19) 0.4190(5) 0.0343(7) Uani 1 1 d . . . . .
N4 N 0.8075(3) 0.52112(19) 0.5984(5) 0.0342(7) Uani 1 1 d . . . . .
N5 N 0.9046(3) 0.6317(2) 1.2075(5) 0.0398(8) Uani 1 1 d . . . . .
O1 O 0.6701(3) 0.59926(17) 0.2662(4) 0.0499(8) Uani 1 1 d . . . . .
C20 C 0.500000 0.7298(5) 0.000000 0.096(4) Uani 1 2 d S T P . .
H20A H 0.465082 0.712154 -0.124030 0.144 Uiso 0.5 1 calc GR . . A -1
H20B H 0.464342 0.712154 0.060737 0.144 Uiso 0.5 1 calc GR . . A -1
H20C H 0.570576 0.712154 0.063293 0.144 Uiso 0.5 1 calc GR . . A -1
C21 C 0.500000 0.8078(5) 0.000000 0.096(4) Uani 1 2 d S TU P . .
N6 N 0.500000 0.8693(6) 0.000000 0.166(7) Uani 1 2 d S TU P . .
Cl1 Cl 1.000000 0.23321(10) 0.500000 0.0597(5) Uani 1 2 d S T P . .
O2 O 0.9350(4) 0.1889(3) 0.5362(8) 0.0975(19) Uani 1 1 d . . . . .
O3 O 0.9391(7) 0.2761(4) 0.3448(12) 0.160(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 N1 2.433(4) 3_556 ?
Ag1 N1 2.433(4) 4_657 ?
Ag1 N5 2.262(3) . ?
Ag1 N5 2.262(3) 2_758 ?
C1 H1 0.9300 . ?
C1 C2 1.381(7) . ?
C1 N1 1.328(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(7) . ?
C3 C4 1.372(6) . ?
C3 C6 1.527(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9300 . ?
C5 N1 1.327(6) . ?
C6 H6 0.9800 . ?
C6 N2 1.455(6) . ?
C6 N3 1.479(5) . ?
C7 C8 1.397(7) . ?
C7 C12 1.404(7) . ?
C7 N2 1.372(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(7) . ?
C12 C13 1.481(6) . ?
C13 N3 1.382(6) . ?
C13 O1 1.217(5) . ?
C14 H14 0.9300 . ?
C14 C17 1.478(6) . ?
C14 N4 1.275(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(6) . ?
C15 N5 1.346(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 C18 1.386(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9300 . ?
C19 N5 1.341(6) . ?
N2 H2A 0.8600 . ?
N3 N4 1.382(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.417(13) . ?
C21 N6 1.117(14) . ?
Cl1 O2 1.404(5) 2_756 ?
Cl1 O2 1.404(5) . ?
Cl1 O3 1.396(6) . ?
Cl1 O3 1.396(6) 2_756 ?

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
N1 Ag1 N1 97.06(18) 3_556 4_657 ?
N5 Ag1 N1 98.37(14) 2_758 4_657 ?
N5 Ag1 N1 98.37(14) . 3_556 ?
N5 Ag1 N1 106.31(14) 2_758 3_556 ?
N5 Ag1 N1 106.31(14) . 4_657 ?
N5 Ag1 N5 142.4(2) . 2_758 ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C6 124.0(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C6 119.0(4) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.2 . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5 118.2 . . ?
C3 C6 H6 107.6 . . ?
N2 C6 C3 112.9(3) . . ?
N2 C6 H6 107.6 . . ?
N2 C6 N3 109.1(3) . . ?
N3 C6 C3 111.9(3) . . ?
N3 C6 H6 107.6 . . ?
C8 C7 C12 118.8(5) . . ?
N2 C7 C8 122.9(5) . . ?
N2 C7 C12 118.2(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C13 120.5(4) . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 C13 119.0(4) . . ?
N3 C13 C12 115.7(4) . . ?
O1 C13 C12 122.1(4) . . ?
O1 C13 N3 122.2(4) . . ?
C17 C14 H14 121.1 . . ?
N4 C14 H14 121.1 . . ?
N4 C14 C17 117.7(4) . . ?
C16 C15 H15 118.3 . . ?
N5 C15 H15 118.3 . . ?
N5 C15 C16 123.4(4) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C14 122.7(4) . . ?
C16 C17 C18 117.7(4) . . ?
C18 C17 C14 119.6(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 118.3 . . ?
N5 C19 C18 123.4(5) . . ?
N5 C19 H19 118.3 . . ?
C1 N1 Ag1 122.0(3) . 3_444 ?
C1 N1 C5 116.3(4) . . ?
C5 N1 Ag1 121.6(3) . 3_444 ?
C6 N2 H2A 120.5 . . ?
C7 N2 C6 118.9(4) . . ?
C7 N2 H2A 120.5 . . ?
C13 N3 C6 122.0(3) . . ?
N4 N3 C6 109.6(3) . . ?
N4 N3 C13 127.7(3) . . ?
C14 N4 N3 122.6(4) . . ?
C15 N5 Ag1 121.7(3) . . ?
C19 N5 Ag1 120.2(3) . . ?
C19 N5 C15 116.7(4) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N6 C21 C20 180.0 . . ?
O2 Cl1 O2 110.1(5) 2_756 . ?
O3 Cl1 O2 107.8(3) 2_756 . ?
O3 Cl1 O2 107.8(3) . 2_756 ?
O3 Cl1 O2 109.5(4) . . ?
O3 Cl1 O2 109.5(4) 2_756 2_756 ?
O3 Cl1 O3 112.1(9) . 2_756 ?

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
C1 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 C6 179.1(5) . . . . ?
C2 C1 N1 Ag1 175.5(5) . . . 3_444 ?
C2 C1 N1 C5 0.1(9) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C2 C3 C6 N2 -72.5(6) . . . . ?
C2 C3 C6 N3 51.0(6) . . . . ?
C3 C4 C5 N1 -1.2(8) . . . . ?
C3 C6 N2 C7 78.8(5) . . . . ?
C3 C6 N3 C13 -90.2(5) . . . . ?
C3 C6 N3 N4 81.0(4) . . . . ?
C4 C3 C6 N2 106.9(5) . . . . ?
C4 C3 C6 N3 -129.6(4) . . . . ?
C4 C5 N1 Ag1 -174.9(4) . . . 3_444 ?
C4 C5 N1 C1 0.6(8) . . . . ?
C6 C3 C4 C5 -178.4(4) . . . . ?
C6 N3 N4 C14 -168.4(4) . . . . ?
C7 C8 C9 C10 -1.5(9) . . . . ?
C7 C12 C13 N3 -11.1(6) . . . . ?
C7 C12 C13 O1 167.1(4) . . . . ?
C8 C7 C12 C11 1.4(7) . . . . ?
C8 C7 C12 C13 -175.3(4) . . . . ?
C8 C7 N2 C6 -154.0(5) . . . . ?
C8 C9 C10 C11 2.3(9) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C10 C11 C12 C13 176.1(5) . . . . ?
C11 C12 C13 N3 172.1(4) . . . . ?
C11 C12 C13 O1 -9.7(7) . . . . ?
C12 C7 C8 C9 -0.3(8) . . . . ?
C12 C7 N2 C6 30.0(6) . . . . ?
C12 C13 N3 C6 -8.8(6) . . . . ?
C12 C13 N3 N4 -178.2(4) . . . . ?
C13 N3 N4 C14 2.1(7) . . . . ?
C14 C17 C18 C19 -178.9(4) . . . . ?
C15 C16 C17 C14 178.6(4) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C15 N5 Ag1 -166.0(3) . . . . ?
C16 C15 N5 C19 0.1(6) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 C14 N4 N3 -178.6(4) . . . . ?
C17 C18 C19 N5 -0.4(8) . . . . ?
C18 C19 N5 Ag1 165.9(4) . . . . ?
C18 C19 N5 C15 -0.4(7) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
N2 C6 N3 C13 35.5(5) . . . . ?
N2 C6 N3 N4 -153.4(4) . . . . ?
N2 C7 C8 C9 -176.2(5) . . . . ?
N2 C7 C12 C11 177.5(4) . . . . ?
N2 C7 C12 C13 0.8(6) . . . . ?
N3 C6 N2 C7 -46.3(5) . . . . ?
N4 C14 C17 C16 -8.2(7) . . . . ?
N4 C14 C17 C18 172.2(4) . . . . ?
N5 C15 C16 C17 1.1(6) . . . . ?
O1 C13 N3 C6 173.0(4) . . . . ?
O1 C13 N3 N4 3.6(7) . . . . ?

_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_qq_a
_database_code_depnum_ccdc_archive 'CCDC 2361663'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Ag N5 O3, C2 H3 N'
_chemical_formula_sum            'C28 H23 Ag N6 O3'
_chemical_formula_weight         599.39
_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'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   14.435(7)
_cell_length_b                   7.367(3)
_cell_length_c                   24.627(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.652(16)
_cell_angle_gamma                90
_cell_volume                     2601(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.736
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  D8-APEX2
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2746
_reflns_number_total             4590
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.247
_refine_diff_density_min         -2.756
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.238
_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)+(0.1083P)²+7.3061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C17
 1.3 with sigma of 0.02
 N3-N4
 1.3 with sigma of 0.02
 C14-N4
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N3, N4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.005
 N4, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N3 \\sim N4: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
N4 \\sim N3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.04
Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.05
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.52821(12) 0.750000 0.0555(4) Uani 1 2 d S T P . .
Ag2 Ag 1.000000 -0.500000 0.500000 0.1764(11) Uani 1 2 d S TU P . .
O1 O 0.3864(4) -0.1904(9) 0.4728(2) 0.0692(17) Uani 1 1 d . . . . .
O2 O 0.6119(5) 0.6773(10) 0.7104(3) 0.082(2) Uani 1 1 d . . . . .
O3 O 0.7265(5) 0.5717(9) 0.7711(3) 0.0711(18) Uani 1 1 d . . . . .
N1 N 0.4555(5) 0.2982(9) 0.6825(3) 0.0528(17) Uani 1 1 d . . . . .
N2 N 0.3337(4) -0.3304(8) 0.6241(3) 0.0439(15) Uani 1 1 d . . . . .
H2 H 0.325796 -0.416689 0.646562 0.053 Uiso 1 1 calc R . . . .
N3 N 0.4422(4) -0.2661(8) 0.5611(3) 0.0476(15) Uani 1 1 d D U . . .
N4 N 0.5359(5) -0.3048(10) 0.5570(4) 0.071(2) Uani 1 1 d D U . . .
N5 N 0.8607(5) -0.4161(11) 0.5130(4) 0.069(2) Uani 1 1 d . . . . .
C1 C 0.3997(7) 0.1754(14) 0.7013(4) 0.078(3) Uani 1 1 d . . . . .
H1 H 0.366573 0.210653 0.729738 0.094 Uiso 1 1 calc R . . . .
C2 C 0.3871(7) 0.0026(12) 0.6824(4) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.347139 -0.075659 0.698073 0.084 Uiso 1 1 calc R . . . .
C3 C 0.4341(5) -0.0562(10) 0.6396(3) 0.0402(17) Uani 1 1 d . . . . .
C4 C 0.4907(5) 0.0694(10) 0.6186(3) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.523020 0.039262 0.589307 0.061 Uiso 1 1 calc R . . . .
C5 C 0.4992(6) 0.2406(11) 0.6415(3) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.538801 0.321985 0.626765 0.062 Uiso 1 1 calc R . . . .
C6 C 0.4238(5) -0.2532(10) 0.6193(3) 0.0420(18) Uani 1 1 d . . . . .
H6 H 0.470666 -0.326900 0.641290 0.050 Uiso 1 1 calc R . . . .
C7 C 0.2601(5) -0.2557(9) 0.5897(3) 0.0364(16) Uani 1 1 d . . . . .
C8 C 0.1690(5) -0.2491(11) 0.6039(4) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.155833 -0.293492 0.637482 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0994(6) -0.1766(13) 0.5676(4) 0.063(3) Uani 1 1 d . . . . .
H9 H 0.038823 -0.172440 0.576961 0.076 Uiso 1 1 calc R . . . .
C10 C 0.1180(6) -0.1086(13) 0.5167(4) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.070100 -0.060777 0.492424 0.079 Uiso 1 1 calc R . . . .
C11 C 0.2072(6) -0.1134(11) 0.5033(3) 0.051(2) Uani 1 1 d . . . . .
H11 H 0.220044 -0.066858 0.469912 0.061 Uiso 1 1 calc R . . . .
C12 C 0.2789(5) -0.1874(10) 0.5392(3) 0.0417(17) Uani 1 1 d . . . . .
C13 C 0.3729(5) -0.2111(10) 0.5201(3) 0.0440(18) Uani 1 1 d . . . . .
C14 C 0.5769(8) -0.3023(16) 0.5155(5) 0.099(4) Uani 1 1 d D U . . .
H14 H 0.546631 -0.275400 0.481023 0.119 Uiso 1 1 calc R . . . .
C15 C 0.8000(9) -0.3602(14) 0.4738(5) 0.079(3) Uani 1 1 d . . . . .
H15 H 0.820379 -0.342974 0.439738 0.095 Uiso 1 1 calc R . . . .
C16 C 0.7107(9) -0.3253(14) 0.4783(6) 0.091(4) Uani 1 1 d . . . . .
H16 H 0.672336 -0.286389 0.447572 0.109 Uiso 1 1 calc R . . . .
C17 C 0.6749(7) -0.3440(14) 0.5245(8) 0.088(4) Uani 1 1 d D U . . .
C18 C 0.7359(10) -0.4067(16) 0.5696(6) 0.100(4) Uani 1 1 d . . . . .
H18 H 0.714972 -0.424584 0.603510 0.120 Uiso 1 1 calc R . . . .
C19 C 0.8300(8) -0.4416(16) 0.5615(5) 0.086(3) Uani 1 1 d . . . . .
H19 H 0.871237 -0.483226 0.590681 0.103 Uiso 1 1 calc R . . . .
C20 C 0.6957(6) 0.6672(12) 0.7313(3) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.7629(6) 0.7877(13) 0.7053(3) 0.058(2) Uani 1 1 d . . . . .
C22 C 0.7282(8) 0.9373(14) 0.6744(4) 0.076(3) Uani 1 1 d . . . . .
H22 H 0.664754 0.963846 0.670732 0.091 Uiso 1 1 calc R . . . .
C23 C 0.7891(11) 1.0451(19) 0.6495(5) 0.103(4) Uani 1 1 d . . . . .
H23 H 0.766408 1.146502 0.629787 0.123 Uiso 1 1 calc R . . . .
C24 C 0.8811(12) 1.006(2) 0.6533(5) 0.115(5) Uani 1 1 d . . . . .
H24 H 0.920545 1.078969 0.635390 0.138 Uiso 1 1 calc R . . . .
C25 C 0.9165(9) 0.860(2) 0.6831(6) 0.114(5) Uani 1 1 d . . . . .
H25 H 0.979994 0.835323 0.685759 0.137 Uiso 1 1 calc R . . . .
C26 C 0.8571(7) 0.7483(18) 0.7098(4) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.880929 0.649041 0.730217 0.099 Uiso 1 1 calc R . . . .
N6 N 0.9630(10) 0.369(2) 0.8702(8) 0.173(7) Uani 1 1 d . . . . .
C27 C 0.8597(13) 0.218(2) 0.7959(9) 0.219(13) Uani 1 1 d . . . . .
H27A H 0.881509 0.239552 0.761081 0.329 Uiso 1 1 calc GR . . . .
H27B H 0.797282 0.263362 0.795322 0.329 Uiso 1 1 calc GR . . . .
H27C H 0.860209 0.089725 0.803107 0.329 Uiso 1 1 calc GR . . . .
C28 C 0.9171(11) 0.305(2) 0.8361(9) 0.135(6) 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 O2 2.265(6) 2_656 ?
Ag1 O2 2.265(6) . ?
Ag1 N1 2.408(7) . ?
Ag1 N1 2.408(7) 2_656 ?
Ag2 N5 2.163(7) 3_746 ?
Ag2 N5 2.163(7) . ?
O1 C13 1.214(9) . ?
O2 C20 1.260(10) . ?
O3 C20 1.246(10) . ?
N1 C1 1.329(11) . ?
N1 C5 1.322(10) . ?
N2 H2 0.8600 . ?
N2 C6 1.437(9) . ?
N2 C7 1.393(9) . ?
N3 N4 1.398(8) . ?
N3 C6 1.491(9) . ?
N3 C13 1.396(10) . ?
N4 C14 1.239(11) . ?
N5 C15 1.293(14) . ?
N5 C19 1.335(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.361(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(11) . ?
C3 C4 1.375(10) . ?
C3 C6 1.537(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9800 . ?
C7 C8 1.400(10) . ?
C7 C12 1.397(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(11) . ?
C12 C13 1.496(10) . ?
C14 H14 0.9300 . ?
C14 C17 1.439(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.332(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.310(17) . ?
C17 C18 1.412(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.420(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.511(12) . ?
C21 C22 1.399(13) . ?
C21 C26 1.382(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.351(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.408(16) . ?
C26 H26 0.9300 . ?
N6 C28 1.113(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.37(2) . ?

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
O2 Ag1 O2 122.0(4) 2_656 . ?
O2 Ag1 N1 101.0(3) . . ?
O2 Ag1 N1 119.5(2) 2_656 . ?
O2 Ag1 N1 101.0(3) 2_656 2_656 ?
O2 Ag1 N1 119.5(2) . 2_656 ?
N1 Ag1 N1 90.6(3) 2_656 . ?
N5 Ag2 N5 180.0 3_746 . ?
C20 O2 Ag1 119.6(6) . . ?
C1 N1 Ag1 111.2(5) . . ?
C5 N1 Ag1 129.9(5) . . ?
C5 N1 C1 114.2(7) . . ?
C6 N2 H2 122.3 . . ?
C7 N2 H2 122.3 . . ?
C7 N2 C6 115.4(6) . . ?
N4 N3 C6 111.3(7) . . ?
C13 N3 N4 128.8(7) . . ?
C13 N3 C6 118.9(6) . . ?
C14 N4 N3 128.0(10) . . ?
C15 N5 Ag2 122.8(8) . . ?
C15 N5 C19 116.5(9) . . ?
C19 N5 Ag2 120.2(8) . . ?
N1 C1 H1 117.3 . . ?
N1 C1 C2 125.5(8) . . ?
C2 C1 H1 117.3 . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.6(8) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C6 120.4(6) . . ?
C4 C3 C2 116.2(7) . . ?
C4 C3 C6 123.4(6) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 125.3(7) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
N2 C6 N3 108.5(6) . . ?
N2 C6 C3 113.6(6) . . ?
N2 C6 H6 108.0 . . ?
N3 C6 C3 110.7(6) . . ?
N3 C6 H6 108.0 . . ?
C3 C6 H6 108.0 . . ?
N2 C7 C8 122.3(7) . . ?
N2 C7 C12 118.0(6) . . ?
C12 C7 C8 119.7(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(8) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(8) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(8) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C13 120.9(7) . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 C13 118.8(7) . . ?
O1 C13 N3 123.3(7) . . ?
O1 C13 C12 122.6(7) . . ?
N3 C13 C12 114.1(6) . . ?
N4 C14 H14 122.4 . . ?
N4 C14 C17 115.1(12) . . ?
C17 C14 H14 122.4 . . ?
N5 C15 H15 117.3 . . ?
N5 C15 C16 125.3(11) . . ?
C16 C15 H15 117.3 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(12) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C14 108.8(14) . . ?
C16 C17 C18 116.4(10) . . ?
C18 C17 C14 134.7(14) . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.0(11) . . ?
C19 C18 H18 121.0 . . ?
N5 C19 C18 121.5(11) . . ?
N5 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O2 C20 C21 115.2(8) . . ?
O3 C20 O2 126.4(9) . . ?
O3 C20 C21 118.4(8) . . ?
C22 C21 C20 119.0(8) . . ?
C26 C21 C20 121.1(9) . . ?
C26 C21 C22 119.8(9) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(11) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(13) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(12) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(13) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.1(12) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N6 C28 C27 177(3) . . ?

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 O2 C20 O3 4.9(13) . . . . ?
Ag1 O2 C20 C21 -173.6(5) . . . . ?
Ag1 N1 C1 C2 -157.0(10) . . . . ?
Ag1 N1 C5 C4 152.9(7) . . . . ?
Ag2 N5 C15 C16 172.5(8) . . . . ?
Ag2 N5 C19 C18 -172.9(8) . . . . ?
O2 C20 C21 C22 20.3(12) . . . . ?
O2 C20 C21 C26 -157.1(9) . . . . ?
O3 C20 C21 C22 -158.3(8) . . . . ?
O3 C20 C21 C26 24.3(13) . . . . ?
N1 C1 C2 C3 -0.7(18) . . . . ?
N2 C7 C8 C9 -178.8(7) . . . . ?
N2 C7 C12 C11 179.3(7) . . . . ?
N2 C7 C12 C13 6.2(10) . . . . ?
N3 N4 C14 C17 178.4(8) . . . . ?
N4 N3 C6 N2 -142.7(6) . . . . ?
N4 N3 C6 C3 92.0(7) . . . . ?
N4 N3 C13 O1 0.8(12) . . . . ?
N4 N3 C13 C12 178.2(7) . . . . ?
N4 C14 C17 C16 -176.0(10) . . . . ?
N4 C14 C17 C18 8(2) . . . . ?
N5 C15 C16 C17 0.5(18) . . . . ?
C1 N1 C5 C4 -0.4(14) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C1 C2 C3 C6 177.5(9) . . . . ?
C2 C3 C4 C5 1.5(12) . . . . ?
C2 C3 C6 N2 32.3(10) . . . . ?
C2 C3 C6 N3 154.6(8) . . . . ?
C3 C4 C5 N1 -1.0(14) . . . . ?
C4 C3 C6 N2 -149.6(7) . . . . ?
C4 C3 C6 N3 -27.3(10) . . . . ?
C5 N1 C1 C2 1.2(16) . . . . ?
C6 N2 C7 C8 -150.3(7) . . . . ?
C6 N2 C7 C12 30.5(9) . . . . ?
C6 N3 N4 C14 -170.2(10) . . . . ?
C6 N3 C13 O1 168.3(7) . . . . ?
C6 N3 C13 C12 -14.2(9) . . . . ?
C6 C3 C4 C5 -176.6(7) . . . . ?
C7 N2 C6 N3 -55.4(8) . . . . ?
C7 N2 C6 C3 68.1(8) . . . . ?
C7 C8 C9 C10 -0.1(13) . . . . ?
C7 C12 C13 O1 163.5(8) . . . . ?
C7 C12 C13 N3 -14.0(10) . . . . ?
C8 C7 C12 C11 0.0(11) . . . . ?
C8 C7 C12 C13 -173.1(7) . . . . ?
C8 C9 C10 C11 -0.6(14) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C11 C12 C7 -0.7(12) . . . . ?
C10 C11 C12 C13 172.5(8) . . . . ?
C11 C12 C13 O1 -9.7(12) . . . . ?
C11 C12 C13 N3 172.9(7) . . . . ?
C12 C7 C8 C9 0.4(11) . . . . ?
C13 N3 N4 C14 -1.9(14) . . . . ?
C13 N3 C6 N2 47.6(8) . . . . ?
C13 N3 C6 C3 -77.6(8) . . . . ?
C14 C17 C18 C19 176.7(12) . . . . ?
C15 N5 C19 C18 -0.8(15) . . . . ?
C15 C16 C17 C14 -178.0(10) . . . . ?
C15 C16 C17 C18 -1.1(17) . . . . ?
C16 C17 C18 C19 0.8(16) . . . . ?
C17 C18 C19 N5 0.1(16) . . . . ?
C19 N5 C15 C16 0.6(15) . . . . ?
C20 C21 C22 C23 -178.4(9) . . . . ?
C20 C21 C26 C25 177.5(9) . . . . ?
C21 C22 C23 C24 1.7(18) . . . . ?
C22 C21 C26 C25 0.1(15) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C24 C25 C26 C21 0.1(19) . . . . ?
C26 C21 C22 C23 -1.0(15) . . . . ?

_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_qqq
_database_code_depnum_ccdc_archive 'CCDC 2361655'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H60 Ag2 N20 O4), B F4, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C40 H33 Ag B F4 N11 O2'
_chemical_formula_weight         894.45
_chemical_absolute_configuration ad
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.7993(7)
_cell_length_b                   18.1492(10)
_cell_length_c                   8.4593(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.5260(10)
_cell_angle_gamma                90
_cell_volume                     1957.21(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27688
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                3798
_reflns_number_total             3844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.5389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5)
3.a Ternary CH refined with riding coordinates:
 C6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C14(H14), C4(H4), C18(H18), C19(H19), C15(H15), C11(H11),
 C5(H5), C1(H1), C2(H2A), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 1.000000 0.63734(2) 1.500000 0.04548(12) Uani 1 2 d S T P . .
O1 O 0.6673(2) 0.56423(14) 0.2645(3) 0.0524(6) Uani 1 1 d . . . . .
N1 N 0.6084(2) 0.22489(16) 0.4549(4) 0.0472(7) Uani 1 1 d . . . . .
N2 N 0.8157(3) 0.38134(18) 0.2539(5) 0.0523(8) Uani 1 1 d . . . . .
H2 H 0.870039 0.360386 0.262135 0.063 Uiso 1 1 calc R . . . .
C3 C 0.7329(3) 0.33374(17) 0.4255(4) 0.0347(6) Uani 1 1 d . . . . .
N3 N 0.7712(2) 0.46669(14) 0.4185(4) 0.0372(6) Uani 1 1 d . . . . .
F2 F 0.9363(3) 0.1603(2) 0.5333(6) 0.1091(14) Uani 1 1 d . . . . .
N4 N 0.8059(2) 0.48700(15) 0.5986(4) 0.0368(6) Uani 1 1 d . . . . .
N5 N 0.9026(2) 0.59734(17) 1.2065(4) 0.0406(6) Uani 1 1 d . . . . .
C17 C 0.8171(2) 0.56109(19) 0.8357(4) 0.0376(6) Uani 1 1 d . . . . .
C16 C 0.8827(2) 0.51281(18) 0.9734(4) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.899005 0.467292 0.943818 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7724(3) 0.5447(2) 0.6383(4) 0.0420(7) Uani 1 1 d . . . . .
H14 H 0.722286 0.575058 0.547582 0.050 Uiso 1 1 calc R . . . .
C4 C 0.7766(3) 0.2770(2) 0.5488(5) 0.0479(8) Uani 1 1 d . . . . .
H4 H 0.848976 0.274107 0.625125 0.057 Uiso 1 1 calc R . . . .
C18 C 0.7937(3) 0.6279(3) 0.8881(5) 0.0517(10) Uani 1 1 d . . . . .
H18 H 0.749092 0.661686 0.800315 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7361(3) 0.4067(2) 0.0880(6) 0.0468(8) Uani 1 1 d . . . . .
C19 C 0.8380(3) 0.6431(3) 1.0728(4) 0.0526(8) Uani 1 1 d . . . . .
H19 H 0.821831 0.687818 1.106197 0.063 Uiso 1 1 calc R . . . .
C15 C 0.9235(2) 0.53259(18) 1.1542(4) 0.0382(7) Uani 1 1 d . . . . .
H15 H 0.967798 0.499573 1.244684 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6008(3) 0.4975(3) -0.0774(5) 0.0547(9) Uani 1 1 d . . . . .
H11 H 0.562372 0.537970 -0.076737 0.066 Uiso 1 1 calc R . . . .
C13 C 0.7032(3) 0.50427(17) 0.2606(4) 0.0368(6) Uani 1 1 d . . . . .
C5 C 0.7122(3) 0.2241(2) 0.5590(6) 0.0518(9) Uani 1 1 d . . . . .
H5 H 0.743415 0.185964 0.643291 0.062 Uiso 1 1 calc R . . . .
C12 C 0.6784(3) 0.46779(19) 0.0866(5) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.5670(3) 0.2799(2) 0.3362(7) 0.0597(11) Uani 1 1 d . . . . .
H1 H 0.494463 0.281646 0.261245 0.072 Uiso 1 1 calc R . . . .
C2 C 0.6256(3) 0.3350(2) 0.3174(6) 0.0550(10) Uani 1 1 d . . . . .
H2A H 0.592547 0.372576 0.232242 0.066 Uiso 1 1 calc R . . . .
C8 C 0.7161(4) 0.3769(3) -0.0808(7) 0.0681(14) Uani 1 1 d . . . . .
H8 H 0.754239 0.336693 -0.083354 0.082 Uiso 1 1 calc R . . . .
F1 F 0.9407(4) 0.2447(3) 0.3510(8) 0.155(2) Uani 1 1 d . . . . .
C6 C 0.8059(3) 0.39077(17) 0.4146(5) 0.0387(7) Uani 1 1 d . . . . .
H6 H 0.875723 0.384338 0.523060 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6393(5) 0.4082(4) -0.2420(7) 0.0795(17) Uani 1 1 d . . . . .
H9 H 0.626960 0.389174 -0.353267 0.095 Uiso 1 1 calc R . . . .
C21 C 0.500000 0.7741(4) 0.000000 0.103(4) Uani 1 2 d S T P . .
C20 C 0.500000 0.6964(4) 0.000000 0.112(4) Uani 1 2 d S T P . .
H20A H 0.451393 0.678776 -0.121181 0.168 Uiso 0.5 1 calc GR . . A -1
H20B H 0.479486 0.678776 0.084202 0.168 Uiso 0.5 1 calc GR . . A -1
H20C H 0.569121 0.678776 0.036979 0.168 Uiso 0.5 1 calc GR . . A -1
C10 C 0.5804(4) 0.4669(4) -0.2425(7) 0.0760(15) Uani 1 1 d . . . . .
H10 H 0.527203 0.485991 -0.352962 0.091 Uiso 1 1 calc R . . . .
N6 N 0.500000 0.8360(5) 0.000000 0.172(6) Uani 1 2 d S T P . .
B1 B 1.000000 0.2024(4) 0.500000 0.0643(18) Uani 1 2 d S T 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 N1 2.422(3) 4_657 ?
Ag1 N1 2.422(3) 3_556 ?
Ag1 N5 2.266(3) . ?
Ag1 N5 2.266(3) 2_758 ?
O1 C13 1.219(4) . ?
N1 C5 1.327(5) . ?
N1 C1 1.325(5) . ?
N2 H2 0.8600 . ?
N2 C7 1.374(6) . ?
N2 C6 1.449(5) . ?
C3 C4 1.371(5) . ?
C3 C2 1.372(5) . ?
C3 C6 1.532(4) . ?
N3 N4 1.388(4) . ?
N3 C13 1.377(4) . ?
N3 C6 1.476(4) . ?
F2 B1 1.350(6) . ?
N4 C14 1.274(5) . ?
N5 C19 1.335(5) . ?
N5 C15 1.346(4) . ?
C17 C16 1.385(5) . ?
C17 C14 1.481(4) . ?
C17 C18 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.387(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C7 C12 1.396(6) . ?
C7 C8 1.410(6) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.385(6) . ?
C11 C10 1.387(6) . ?
C13 C12 1.481(4) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C2 H2A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.378(9) . ?
F1 B1 1.351(6) . ?
C6 H6 0.9800 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(9) . ?
C21 C20 1.409(11) . ?
C21 N6 1.124(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 98.01(15) 3_556 4_657 ?
N5 Ag1 N1 106.22(11) 2_758 3_556 ?
N5 Ag1 N1 106.22(11) . 4_657 ?
N5 Ag1 N1 98.10(11) . 3_556 ?
N5 Ag1 N1 98.10(11) 2_758 4_657 ?
N5 Ag1 N5 142.63(15) 2_758 . ?
C5 N1 Ag1 121.6(2) . 3_444 ?
C1 N1 Ag1 121.7(3) . 3_444 ?
C1 N1 C5 116.4(3) . . ?
C7 N2 H2 120.8 . . ?
C7 N2 C6 118.5(3) . . ?
C6 N2 H2 120.8 . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C6 118.6(3) . . ?
C2 C3 C6 124.1(3) . . ?
N4 N3 C6 109.5(3) . . ?
C13 N3 N4 127.8(3) . . ?
C13 N3 C6 122.1(3) . . ?
C14 N4 N3 122.1(3) . . ?
C19 N5 Ag1 120.8(3) . . ?
C19 N5 C15 116.7(3) . . ?
C15 N5 Ag1 121.0(2) . . ?
C16 C17 C14 122.8(3) . . ?
C16 C17 C18 117.7(3) . . ?
C18 C17 C14 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
N4 C14 C17 116.9(3) . . ?
N4 C14 H14 121.6 . . ?
C17 C14 H14 121.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
N2 C7 C12 118.5(3) . . ?
N2 C7 C8 122.5(4) . . ?
C12 C7 C8 118.8(4) . . ?
N5 C19 C18 123.9(4) . . ?
N5 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
N5 C15 C16 123.3(3) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C10 C11 H11 120.1 . . ?
O1 C13 N3 122.0(3) . . ?
O1 C13 C12 122.4(3) . . ?
N3 C13 C12 115.6(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C12 C13 120.4(3) . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 C13 118.8(3) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(4) . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
N2 C6 C3 112.7(3) . . ?
N2 C6 N3 109.4(3) . . ?
N2 C6 H6 107.7 . . ?
C3 C6 H6 107.7 . . ?
N3 C6 C3 111.4(2) . . ?
N3 C6 H6 107.7 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9 119.1 . . ?
N6 C21 C20 180.0 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
F2 B1 F2 111.1(6) . 2_756 ?
F2 B1 F1 108.6(3) . 2_756 ?
F2 B1 F1 108.6(3) 2_756 . ?
F2 B1 F1 108.9(3) 2_756 2_756 ?
F2 B1 F1 108.9(3) . . ?
F1 B1 F1 110.7(8) 2_756 . ?

_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_ttt
_database_code_depnum_ccdc_archive 'CCDC 2361661'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Ag N10 O2, C7 H7 O3 S, 2(H2 O)'
_chemical_formula_sum            'C45 H41 Ag N10 O7 S'
_chemical_formula_weight         973.81
_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'
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'
S S 0.1246 0.1234 '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                   12.6679(15)
_cell_length_b                   12.8540(14)
_cell_length_c                   14.4865(18)
_cell_angle_alpha                109.170(3)
_cell_angle_beta                 100.546(4)
_cell_angle_gamma                92.703(4)
_cell_volume                     2175.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7709
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31676
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5658
_reflns_number_total             8531
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
3.b Ternary CH refined with riding coordinates:
 C6(H6), C33(H33)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N9(H9), C1(H1), C2(H2A), C4(H4), C5(H5), C8(H8), C9(H9A), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C44(H44), C45(H45)
3.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_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 0.83275(3) 0.59979(2) 0.17626(2) 0.05473(12) Uani 1 1 d . . . . .
O1 O 0.5763(3) 0.9950(2) 0.7313(2) 0.0698(8) Uani 1 1 d . . . . .
O2 O 1.0390(2) -0.0618(2) -0.1610(2) 0.0717(8) Uani 1 1 d . . . . .
N1 N 0.9743(2) 1.3360(3) 0.7672(2) 0.0555(8) Uani 1 1 d . . . . .
N2 N 0.5634(2) 1.2771(3) 0.6665(2) 0.0587(8) Uani 1 1 d . . . . .
H2 H 0.535849 1.318896 0.634993 0.070 Uiso 1 1 calc R . . . .
N3 N 0.6107(2) 1.0944(2) 0.6327(2) 0.0443(7) Uani 1 1 d . . . . .
N4 N 0.6437(2) 1.0136(2) 0.5573(2) 0.0428(7) Uani 1 1 d . . . . .
N5 N 0.7683(2) 0.7027(2) 0.3096(2) 0.0490(7) Uani 1 1 d . . . . .
N6 N 0.8095(3) 0.4158(2) 0.0898(2) 0.0517(8) Uani 1 1 d . . . . .
N7 N 0.8646(3) 0.0300(2) -0.1129(2) 0.0465(7) Uani 1 1 d . . . . .
N8 N 0.8578(2) -0.0824(2) -0.1644(2) 0.0424(7) Uani 1 1 d . . . . .
N9 N 0.7494(2) -0.2429(2) -0.28070(19) 0.0443(7) Uani 1 1 d . . . . .
H9 H 0.689276 -0.256287 -0.323567 0.053 Uiso 1 1 calc R . . . .
N10 N 0.8075(2) -0.3184(2) 0.0466(2) 0.0487(7) Uani 1 1 d . . . . .
C1 C 0.8960(3) 1.4011(3) 0.7663(3) 0.0579(10) Uani 1 1 d . . . . .
H1 H 0.914871 1.477419 0.794633 0.069 Uiso 1 1 calc R . . . .
C2 C 0.7891(3) 1.3625(3) 0.7261(3) 0.0542(10) Uani 1 1 d . . . . .
H2A H 0.737931 1.412288 0.727554 0.065 Uiso 1 1 calc R . . . .
C3 C 0.7570(3) 1.2498(3) 0.6834(2) 0.0413(8) Uani 1 1 d . . . . .
C4 C 0.8376(3) 1.1810(3) 0.6850(3) 0.0691(12) Uani 1 1 d . . . . .
H4 H 0.820644 1.104340 0.659094 0.083 Uiso 1 1 calc R . . . .
C5 C 0.9440(3) 1.2279(4) 0.7258(3) 0.0733(13) Uani 1 1 d . . . . .
H5 H 0.997325 1.180404 0.724015 0.088 Uiso 1 1 calc R . . . .
C6 C 0.6399(3) 1.2052(3) 0.6295(3) 0.0450(8) Uani 1 1 d . . . . .
H6 H 0.634186 1.197553 0.559164 0.054 Uiso 1 1 calc R . . . .
C7 C 0.5350(3) 1.2781(3) 0.7533(3) 0.0544(10) Uani 1 1 d . . . . .
C8 C 0.4913(3) 1.3705(4) 0.8114(4) 0.0707(13) Uani 1 1 d . . . . .
H8 H 0.484587 1.432996 0.792780 0.085 Uiso 1 1 calc R . . . .
C9 C 0.4591(4) 1.3664(5) 0.8953(4) 0.0863(16) Uani 1 1 d . . . . .
H9A H 0.429766 1.426645 0.933482 0.104 Uiso 1 1 calc R . . . .
C10 C 0.4690(4) 1.2742(6) 0.9249(3) 0.0943(18) Uani 1 1 d . . . . .
H10 H 0.447482 1.273488 0.982747 0.113 Uiso 1 1 calc R . . . .
C11 C 0.5113(3) 1.1830(4) 0.8677(3) 0.0744(13) Uani 1 1 d . . . . .
H11 H 0.517049 1.120623 0.886522 0.089 Uiso 1 1 calc R . . . .
C12 C 0.5450(3) 1.1853(3) 0.7822(3) 0.0535(10) Uani 1 1 d . . . . .
C13 C 0.5789(3) 1.0826(3) 0.7163(3) 0.0492(9) Uani 1 1 d . . . . .
C14 C 0.6396(3) 0.9112(3) 0.5491(2) 0.0468(9) Uani 1 1 d . . . . .
H14 H 0.611278 0.884013 0.592693 0.056 Uiso 1 1 calc R . . . .
C15 C 0.7495(3) 0.8062(3) 0.3164(3) 0.0587(10) Uani 1 1 d . . . . .
H15 H 0.765490 0.832351 0.267252 0.070 Uiso 1 1 calc R . . . .
C16 C 0.7079(3) 0.8758(3) 0.3915(3) 0.0564(10) Uani 1 1 d . . . . .
H16 H 0.696619 0.947199 0.392790 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6830(3) 0.8392(3) 0.4654(2) 0.0420(8) Uani 1 1 d . . . . .
C18 C 0.6976(3) 0.7309(3) 0.4569(3) 0.0538(10) Uani 1 1 d . . . . .
H18 H 0.677809 0.701532 0.502787 0.065 Uiso 1 1 calc R . . . .
C19 C 0.7416(3) 0.6665(3) 0.3802(3) 0.0552(10) Uani 1 1 d . . . . .
H19 H 0.753251 0.594651 0.377140 0.066 Uiso 1 1 calc R . . . .
C20 C 0.8757(4) 0.3744(3) 0.0273(3) 0.0637(11) Uani 1 1 d . . . . .
H20 H 0.926181 0.423555 0.018838 0.076 Uiso 1 1 calc R . . . .
C21 C 0.8727(4) 0.2631(3) -0.0246(3) 0.0612(11) Uani 1 1 d . . . . .
H21 H 0.919928 0.238370 -0.067219 0.073 Uiso 1 1 calc R . . . .
C22 C 0.7986(3) 0.1882(3) -0.0130(2) 0.0450(8) Uani 1 1 d . . . . .
C23 C 0.7304(3) 0.2306(3) 0.0516(3) 0.0516(9) Uani 1 1 d . . . . .
H23 H 0.679449 0.183288 0.061669 0.062 Uiso 1 1 calc R . . . .
C24 C 0.7387(3) 0.3437(3) 0.1009(3) 0.0509(9) Uani 1 1 d . . . . .
H24 H 0.692324 0.370596 0.143926 0.061 Uiso 1 1 calc R . . . .
C25 C 0.7913(3) 0.0680(3) -0.0663(3) 0.0487(9) Uani 1 1 d . . . . .
H25 H 0.733845 0.020568 -0.065756 0.058 Uiso 1 1 calc R . . . .
C26 C 0.9535(3) -0.1211(3) -0.1878(2) 0.0474(9) Uani 1 1 d . . . . .
C27 C 0.9416(3) -0.2398(3) -0.2519(2) 0.0425(8) Uani 1 1 d . . . . .
C28 C 1.0334(3) -0.2914(3) -0.2700(3) 0.0517(9) Uani 1 1 d . . . . .
H28 H 1.101470 -0.255037 -0.235147 0.062 Uiso 1 1 calc R . . . .
C29 C 1.0235(4) -0.3971(3) -0.3401(3) 0.0606(11) Uani 1 1 d . . . . .
H29 H 1.084693 -0.432494 -0.351414 0.073 Uiso 1 1 calc R . . . .
C30 C 0.9218(4) -0.4496(3) -0.3932(3) 0.0591(11) Uani 1 1 d . . . . .
H30 H 0.915857 -0.519122 -0.442126 0.071 Uiso 1 1 calc R . . . .
C31 C 0.8296(3) -0.4017(3) -0.3754(3) 0.0513(9) Uani 1 1 d . . . . .
H31 H 0.762128 -0.439072 -0.411104 0.062 Uiso 1 1 calc R . . . .
C32 C 0.8379(3) -0.2964(3) -0.3031(2) 0.0394(8) Uani 1 1 d . . . . .
C33 C 0.7633(3) -0.1633(3) -0.1812(2) 0.0393(8) Uani 1 1 d . . . . .
H33 H 0.698929 -0.124039 -0.176876 0.047 Uiso 1 1 calc R . . . .
C34 C 0.7497(3) -0.3714(3) -0.0452(3) 0.0490(9) Uani 1 1 d . . . . .
H34 H 0.719111 -0.443718 -0.060145 0.059 Uiso 1 1 calc R . . . .
C35 C 0.7323(3) -0.3252(3) -0.1198(3) 0.0442(8) Uani 1 1 d . . . . .
H35 H 0.689817 -0.365557 -0.182262 0.053 Uiso 1 1 calc R . . . .
C36 C 0.7789(3) -0.2182(3) -0.1006(2) 0.0367(7) Uani 1 1 d . . . . .
C37 C 0.8384(3) -0.1627(3) -0.0053(2) 0.0486(9) Uani 1 1 d . . . . .
H37 H 0.870876 -0.090643 0.011597 0.058 Uiso 1 1 calc R . . . .
C38 C 0.8493(3) -0.2145(3) 0.0643(3) 0.0558(10) Uani 1 1 d . . . . .
H38 H 0.888518 -0.174626 0.128288 0.067 Uiso 1 1 calc R . . . .
S1 S 0.55823(9) 1.31042(9) 0.30644(10) 0.0684(3) Uani 1 1 d . . . . .
O3 O 0.6008(3) 1.4230(3) 0.3300(4) 0.1238(15) Uani 1 1 d . . . . .
O4 O 0.4829(2) 1.2997(3) 0.3681(3) 0.0880(10) Uani 1 1 d . . . . .
O5 O 0.5116(3) 1.2547(4) 0.2012(3) 0.1144(14) Uani 1 1 d . . . . .
C39 C 0.6695(3) 1.2409(3) 0.3377(3) 0.0519(9) Uani 1 1 d . . . . .
C40 C 0.7408(4) 1.2886(3) 0.4288(3) 0.0639(11) Uani 1 1 d . . . . .
H40 H 0.728854 1.355463 0.473690 0.077 Uiso 1 1 calc R . . . .
C41 C 0.8298(4) 1.2371(4) 0.4533(3) 0.0668(11) Uani 1 1 d . . . . .
H41 H 0.876578 1.269100 0.515180 0.080 Uiso 1 1 calc R . . . .
C42 C 0.8501(4) 1.1387(4) 0.3871(4) 0.0660(12) Uani 1 1 d . . . . .
C43 C 0.9509(4) 1.0859(4) 0.4131(4) 0.0965(17) Uani 1 1 d . . . . .
H43A H 0.936990 1.040756 0.451705 0.145 Uiso 1 1 calc GR . . . .
H43B H 1.009234 1.142940 0.451236 0.145 Uiso 1 1 calc GR . . . .
H43C H 0.970301 1.040716 0.352668 0.145 Uiso 1 1 calc GR . . . .
C44 C 0.7776(4) 1.0915(3) 0.2971(3) 0.0653(11) Uani 1 1 d . . . . .
H44 H 0.789528 1.024674 0.252183 0.078 Uiso 1 1 calc R . . . .
C45 C 0.6880(4) 1.1411(3) 0.2724(3) 0.0615(11) Uani 1 1 d . . . . .
H45 H 0.639690 1.107305 0.211612 0.074 Uiso 1 1 calc R . . . .
O6 O 0.5616(3) 1.4431(3) 0.5786(3) 0.0925(10) Uani 1 1 d . . . . .
H6A H 0.522411 1.487977 0.609984 0.139 Uiso 1 1 d G . . . .
H6B H 0.526896 1.408398 0.519275 0.139 Uiso 1 1 d G . . . .
O7 O 0.4336(5) 1.0627(7) 0.0542(7) 0.220(3) Uani 1 1 d . U . . .
H7A H 0.464528 1.080013 0.115349 0.330 Uiso 1 1 d G . . . .
H7B H 0.484074 1.045570 0.022538 0.330 Uiso 1 1 d G . . . .


_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 N1 2.441(3) 2_776 ?
Ag1 N5 2.269(3) . ?
Ag1 N6 2.259(3) . ?
Ag1 N10 2.418(3) 1_565 ?
O1 C13 1.215(4) . ?
O2 C26 1.216(4) . ?
N1 C1 1.329(5) . ?
N1 C5 1.326(5) . ?
N2 H2 0.8600 . ?
N2 C6 1.424(4) . ?
N2 C7 1.366(5) . ?
N3 N4 1.382(4) . ?
N3 C6 1.473(4) . ?
N3 C13 1.395(4) . ?
N4 C14 1.279(4) . ?
N5 C15 1.338(5) . ?
N5 C19 1.341(5) . ?
N6 C20 1.344(5) . ?
N6 C24 1.328(4) . ?
N7 N8 1.382(4) . ?
N7 C25 1.269(4) . ?
N8 C26 1.389(4) . ?
N8 C33 1.477(4) . ?
N9 H9 0.8600 . ?
N9 C32 1.376(4) . ?
N9 C33 1.441(4) . ?
N10 C34 1.331(4) . ?
N10 C38 1.338(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.382(5) . ?
C3 C4 1.384(5) . ?
C3 C6 1.530(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9800 . ?
C7 C8 1.414(5) . ?
C7 C12 1.391(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(7) . ?
C9 H9A 0.9300 . ?
C9 C10 1.390(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.488(5) . ?
C14 H14 0.9300 . ?
C14 C17 1.478(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.376(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(5) . ?
C22 C23 1.387(5) . ?
C22 C25 1.472(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.486(4) . ?
C27 C28 1.389(5) . ?
C27 C32 1.416(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(4) . ?
C33 H33 0.9800 . ?
C33 C36 1.539(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 C37 1.380(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(5) . ?
C38 H38 0.9300 . ?
S1 O3 1.427(3) . ?
S1 O4 1.452(3) . ?
S1 O5 1.449(4) . ?
S1 C39 1.772(4) . ?
C39 C40 1.384(5) . ?
C39 C45 1.381(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(6) . ?
C42 C43 1.519(6) . ?
C42 C44 1.379(6) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9300 . ?
C44 C45 1.376(6) . ?
C45 H45 0.9300 . ?
O6 H6A 0.8503 . ?
O6 H6B 0.8496 . ?
O7 H7A 0.8497 . ?
O7 H7B 0.8499 . ?

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
N5 Ag1 N1 101.09(11) . 2_776 ?
N5 Ag1 N10 110.65(10) . 1_565 ?
N6 Ag1 N1 109.41(11) . 2_776 ?
N6 Ag1 N5 131.83(11) . . ?
N6 Ag1 N10 103.35(10) . 1_565 ?
N10 Ag1 N1 94.35(10) 1_565 2_776 ?
C1 N1 Ag1 125.2(3) . 2_776 ?
C5 N1 Ag1 118.4(3) . 2_776 ?
C5 N1 C1 116.1(3) . . ?
C6 N2 H2 120.8 . . ?
C7 N2 H2 120.8 . . ?
C7 N2 C6 118.4(3) . . ?
N4 N3 C6 110.5(3) . . ?
N4 N3 C13 127.2(3) . . ?
C13 N3 C6 120.5(3) . . ?
C14 N4 N3 123.8(3) . . ?
C15 N5 Ag1 117.9(2) . . ?
C15 N5 C19 116.6(3) . . ?
C19 N5 Ag1 125.4(2) . . ?
C20 N6 Ag1 118.6(2) . . ?
C24 N6 Ag1 124.2(2) . . ?
C24 N6 C20 117.0(3) . . ?
C25 N7 N8 119.6(3) . . ?
N7 N8 C26 115.5(3) . . ?
N7 N8 C33 124.8(3) . . ?
C26 N8 C33 119.0(3) . . ?
C32 N9 H9 121.9 . . ?
C32 N9 C33 116.1(3) . . ?
C33 N9 H9 121.9 . . ?
C34 N10 Ag1 123.0(2) . 1_545 ?
C34 N10 C38 115.6(3) . . ?
C38 N10 Ag1 121.3(2) . 1_545 ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(4) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2A 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C6 121.0(3) . . ?
C4 C3 C6 122.2(3) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 N3 109.5(3) . . ?
N2 C6 C3 113.6(3) . . ?
N2 C6 H6 107.3 . . ?
N3 C6 C3 111.5(3) . . ?
N3 C6 H6 107.3 . . ?
C3 C6 H6 107.3 . . ?
N2 C7 C8 120.5(4) . . ?
N2 C7 C12 119.4(3) . . ?
C12 C7 C8 120.0(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9A 119.2 . . ?
C8 C9 C10 121.6(5) . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C13 120.8(3) . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 C13 118.8(4) . . ?
O1 C13 N3 122.3(3) . . ?
O1 C13 C12 123.8(3) . . ?
N3 C13 C12 113.9(3) . . ?
N4 C14 H14 122.4 . . ?
N4 C14 C17 115.2(3) . . ?
C17 C14 H14 122.4 . . ?
N5 C15 H15 118.1 . . ?
N5 C15 C16 123.8(3) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C14 121.9(3) . . ?
C16 C17 C18 117.3(3) . . ?
C18 C17 C14 120.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
N5 C19 C18 122.9(3) . . ?
N5 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N6 C20 H20 118.3 . . ?
N6 C20 C21 123.4(4) . . ?
C21 C20 H20 118.3 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 117.3(3) . . ?
C21 C22 C25 122.1(3) . . ?
C23 C22 C25 120.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
N6 C24 C23 123.2(3) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N7 C25 C22 119.1(3) . . ?
N7 C25 H25 120.5 . . ?
C22 C25 H25 120.5 . . ?
O2 C26 N8 122.7(3) . . ?
O2 C26 C27 122.9(3) . . ?
N8 C26 C27 114.3(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 C32 119.9(3) . . ?
C32 C27 C26 120.2(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
N9 C32 C27 117.8(3) . . ?
N9 C32 C31 123.0(3) . . ?
C31 C32 C27 119.2(3) . . ?
N8 C33 H33 108.7 . . ?
N8 C33 C36 110.3(3) . . ?
N9 C33 N8 108.1(3) . . ?
N9 C33 H33 108.7 . . ?
N9 C33 C36 112.4(3) . . ?
C36 C33 H33 108.7 . . ?
N10 C34 H34 118.0 . . ?
N10 C34 C35 123.9(3) . . ?
C35 C34 H34 118.0 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C33 121.6(3) . . ?
C37 C36 C33 121.6(3) . . ?
C37 C36 C35 116.8(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.3 . . ?
N10 C38 C37 124.6(3) . . ?
N10 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
O3 S1 O4 112.1(2) . . ?
O3 S1 O5 113.5(3) . . ?
O3 S1 C39 106.1(2) . . ?
O4 S1 C39 106.19(19) . . ?
O5 S1 O4 111.3(2) . . ?
O5 S1 C39 107.19(19) . . ?
C40 C39 S1 119.3(3) . . ?
C45 C39 S1 121.6(3) . . ?
C45 C39 C40 119.1(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 120.3(5) . . ?
C44 C42 C41 118.3(4) . . ?
C44 C42 C43 121.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44 119.3 . . ?
C45 C44 C42 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C39 C45 H45 119.9 . . ?
C44 C45 C39 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
H6A O6 H6B 109.5 . . ?
H7A O7 H7B 104.5 . . ?

_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_ww
_database_code_depnum_ccdc_archive 'CCDC 2361662'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Ag N10 O2, C2 H3 N, C7 H5 O3, H2 O'
_chemical_formula_sum            'C47 H40 Ag N11 O6'
_chemical_formula_weight         962.77
_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'
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                   12.545(4)
_cell_length_b                   13.113(4)
_cell_length_c                   14.901(4)
_cell_angle_alpha                104.696(10)
_cell_angle_beta                 108.283(9)
_cell_angle_gamma                95.127(10)
_cell_volume                     2212.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.390
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                6286
_reflns_number_total             8693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.100
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H9A-H6A
 2.2 with sigma of 0.02
3. Rigid bond restraints
 Ag1, N10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Free rotating group:
 O6(H6A,H6B)
4.b Ternary CH refined with riding coordinates:
 C6(H6), C33(H33)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35),
 C37(H37), C38(H38), N2(H2A), N9(H9A), C44(H44), C45(H45), C46(H46), C47(H47)
4.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_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 0.41086(2) 0.18067(2) 0.33502(2) 0.05369(12) Uani 1 1 d . U . . .
C1 C 1.2190(3) 0.2036(3) 0.4516(2) 0.0539(9) Uani 1 1 d . . . . .
H1 H 1.169100 0.182890 0.386304 0.065 Uiso 1 1 calc R . . . .
C2 C 1.1729(3) 0.2091(3) 0.5247(2) 0.0487(8) Uani 1 1 d . . . . .
H2 H 1.094165 0.192599 0.508291 0.058 Uiso 1 1 calc R . . . .
C3 C 1.2444(2) 0.2396(2) 0.6233(2) 0.0376(7) Uani 1 1 d . . . . .
C4 C 1.3607(3) 0.2648(3) 0.6414(2) 0.0484(8) Uani 1 1 d . . . . .
H4 H 1.412315 0.287392 0.706080 0.058 Uiso 1 1 calc R . . . .
C5 C 1.3994(3) 0.2563(3) 0.5630(2) 0.0529(9) Uani 1 1 d . . . . .
H5 H 1.477758 0.272434 0.577187 0.063 Uiso 1 1 calc R . . . .
C6 C 1.1948(2) 0.2480(2) 0.7060(2) 0.0393(7) Uani 1 1 d . . . . .
H6 H 1.161808 0.313315 0.713632 0.047 Uiso 1 1 calc R . . . .
C7 C 1.3140(2) 0.1622(3) 0.8136(2) 0.0429(7) Uani 1 1 d . . . . .
C8 C 1.4159(3) 0.1642(3) 0.8903(2) 0.0554(9) Uani 1 1 d . . . . .
H8 H 1.460581 0.229236 0.933507 0.067 Uiso 1 1 calc R . . . .
C9 C 1.4480(3) 0.0698(4) 0.9002(3) 0.0659(11) Uani 1 1 d . . . . .
H9 H 1.514672 0.071890 0.951196 0.079 Uiso 1 1 calc R . . . .
C10 C 1.3854(3) -0.0285(4) 0.8375(3) 0.0695(11) Uani 1 1 d . . . . .
H10 H 1.410850 -0.091414 0.844753 0.083 Uiso 1 1 calc R . . . .
C11 C 1.2837(3) -0.0320(3) 0.7634(3) 0.0551(9) Uani 1 1 d . . . . .
H11 H 1.239793 -0.097826 0.721270 0.066 Uiso 1 1 calc R . . . .
C12 C 1.2473(2) 0.0631(3) 0.7519(2) 0.0420(7) Uani 1 1 d . . . . .
C13 C 1.1303(3) 0.0558(3) 0.6823(2) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.9082(3) 0.1015(3) 0.5897(3) 0.0518(8) Uani 1 1 d . . . . .
H14 H 0.911845 0.033737 0.597897 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6847(3) 0.2375(3) 0.4556(3) 0.0624(10) Uani 1 1 d . . . . .
H15 H 0.681300 0.300572 0.437958 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7905(3) 0.2205(3) 0.5087(3) 0.0564(9) Uani 1 1 d . . . . .
H16 H 0.855629 0.271607 0.526202 0.068 Uiso 1 1 calc R . . . .
C17 C 0.7986(3) 0.1275(3) 0.5352(2) 0.0454(8) Uani 1 1 d . . . . .
C18 C 0.6980(3) 0.0552(3) 0.5065(3) 0.0675(11) Uani 1 1 d . . . . .
H18 H 0.699212 -0.009408 0.521625 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5962(3) 0.0793(3) 0.4556(3) 0.0614(10) Uani 1 1 d . . . . .
H19 H 0.529606 0.030423 0.438931 0.074 Uiso 1 1 calc R . . . .
C20 C 0.3666(3) 0.2794(3) 0.1517(3) 0.0507(8) Uani 1 1 d . . . . .
H20 H 0.443944 0.280689 0.162791 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3044(3) 0.3163(3) 0.0765(2) 0.0485(8) Uani 1 1 d . . . . .
H21 H 0.340008 0.341855 0.038313 0.058 Uiso 1 1 calc R . . . .
C22 C 0.1883(3) 0.3154(2) 0.0575(2) 0.0416(7) Uani 1 1 d . . . . .
C23 C 0.1403(3) 0.2766(3) 0.1176(2) 0.0515(8) Uani 1 1 d . . . . .
H23 H 0.063120 0.274627 0.108061 0.062 Uiso 1 1 calc R . . . .
C24 C 0.2082(3) 0.2414(3) 0.1912(3) 0.0543(9) Uani 1 1 d . . . . .
H24 H 0.174879 0.215759 0.230677 0.065 Uiso 1 1 calc R . . . .
C25 C 0.1201(3) 0.3541(2) -0.0220(2) 0.0438(7) Uani 1 1 d . . . . .
H25 H 0.152322 0.381214 -0.061468 0.053 Uiso 1 1 calc R . . . .
C26 C -0.0404(3) 0.4181(2) -0.1794(2) 0.0445(7) Uani 1 1 d . . . . .
C27 C -0.1399(3) 0.4456(2) -0.2471(2) 0.0447(7) Uani 1 1 d . . . . .
C28 C -0.1265(4) 0.4807(3) -0.3253(3) 0.0609(10) Uani 1 1 d . . . . .
H28 H -0.057707 0.481303 -0.336572 0.073 Uiso 1 1 calc R . . . .
C29 C -0.2161(4) 0.5142(3) -0.3853(3) 0.0734(12) Uani 1 1 d . . . . .
H29 H -0.207391 0.537850 -0.436863 0.088 Uiso 1 1 calc R . . . .
C30 C -0.3189(4) 0.5125(3) -0.3688(3) 0.0711(12) Uani 1 1 d . . . . .
H30 H -0.378874 0.534672 -0.409794 0.085 Uiso 1 1 calc R . . . .
C31 C -0.3335(3) 0.4787(3) -0.2925(3) 0.0567(9) Uani 1 1 d . . . . .
H31 H -0.403202 0.477431 -0.282664 0.068 Uiso 1 1 calc R . . . .
C32 C -0.2430(3) 0.4459(2) -0.2294(2) 0.0453(8) Uani 1 1 d . . . . .
C33 C -0.1798(2) 0.3492(2) -0.1098(2) 0.0390(7) Uani 1 1 d . . . . .
H33 H -0.176643 0.358589 -0.041614 0.047 Uiso 1 1 calc R . . . .
C34 C -0.2168(3) 0.0523(3) -0.2455(3) 0.0600(10) Uani 1 1 d . . . . .
H34 H -0.171959 0.004209 -0.264423 0.072 Uiso 1 1 calc R . . . .
C35 C -0.1650(3) 0.1577(3) -0.1966(3) 0.0536(9) Uani 1 1 d . . . . .
H35 H -0.087442 0.179028 -0.183053 0.064 Uiso 1 1 calc R . . . .
C36 C -0.2285(3) 0.2317(2) -0.1676(2) 0.0383(7) Uani 1 1 d . . . . .
C37 C -0.3428(3) 0.1931(3) -0.1903(3) 0.0619(10) Uani 1 1 d . . . . .
H37 H -0.389306 0.239581 -0.172060 0.074 Uiso 1 1 calc R . . . .
C38 C -0.3883(3) 0.0869(3) -0.2396(3) 0.0664(11) Uani 1 1 d . . . . .
H38 H -0.465851 0.063976 -0.254297 0.080 Uiso 1 1 calc R . . . .
C39 C 0.2029(5) -0.0048(4) -0.0007(4) 0.1125(19) Uani 1 1 d . . . . .
H39A H 0.267129 0.015900 -0.018341 0.169 Uiso 1 1 calc GR . . . .
H39B H 0.204855 -0.074253 0.009170 0.169 Uiso 1 1 calc GR . . . .
H39C H 0.206107 0.046640 0.059207 0.169 Uiso 1 1 calc GR . . . .
C40 C 0.1001(6) -0.0088(5) -0.0782(5) 0.1050(18) Uani 1 1 d . . . . .
N1 N 1.3310(2) 0.2261(2) 0.4682(2) 0.0485(7) Uani 1 1 d . . . . .
N2 N 1.2769(2) 0.2548(2) 0.80054(18) 0.0466(6) Uani 1 1 d . . . . .
H2A H 1.301882 0.314531 0.847301 0.056 Uiso 1 1 calc R . . . .
N3 N 1.1017(2) 0.1559(2) 0.67833(19) 0.0414(6) Uani 1 1 d . . . . .
N4 N 0.9972(2) 0.1738(2) 0.62485(18) 0.0434(6) Uani 1 1 d . . . . .
N5 N 0.5874(2) 0.1686(2) 0.4286(2) 0.0495(7) Uani 1 1 d . . . . .
N6 N 0.3211(2) 0.2418(2) 0.20956(19) 0.0470(6) Uani 1 1 d . . . . .
N7 N 0.0134(2) 0.34885(19) -0.03447(17) 0.0402(6) Uani 1 1 d . . . . .
N8 N -0.0622(2) 0.38168(19) -0.10615(18) 0.0385(6) Uani 1 1 d . . . . .
N9 N -0.2504(2) 0.4208(2) -0.1477(2) 0.0464(6) Uani 1 1 d . . . . .
H9A H -0.296241 0.447020 -0.119461 0.056 Uiso 1 1 calc DR . . . .
N10 N -0.3278(2) 0.0145(2) -0.2677(2) 0.0543(7) Uani 1 1 d . U . . .
N11 N 0.0196(6) -0.0158(7) -0.1409(6) 0.190(3) Uani 1 1 d . . . . .
O1 O 1.0637(2) -0.0285(2) 0.6367(2) 0.0636(7) Uani 1 1 d . . . . .
O2 O 0.0555(2) 0.4284(2) -0.1851(2) 0.0636(7) Uani 1 1 d . . . . .
C41 C -0.6743(5) 0.5733(4) -0.1512(4) 0.1016(17) Uani 1 1 d . . . . .
C42 C -0.7615(3) 0.6100(3) -0.2223(3) 0.0610(9) Uani 1 1 d . . . . .
C43 C -0.8165(4) 0.6924(3) -0.1949(4) 0.0806(13) Uani 1 1 d . . . . .
C44 C -0.9015(5) 0.7227(4) -0.2635(5) 0.0965(17) Uani 1 1 d . . . . .
H44 H -0.938570 0.777490 -0.242883 0.116 Uiso 1 1 calc R . . . .
C45 C -0.9287(5) 0.6714(5) -0.3596(5) 0.0982(17) Uani 1 1 d . . . . .
H45 H -0.983770 0.692381 -0.406257 0.118 Uiso 1 1 calc R . . . .
C46 C -0.8777(5) 0.5894(5) -0.3905(4) 0.0999(16) Uani 1 1 d . . . . .
H46 H -0.899295 0.554641 -0.457939 0.120 Uiso 1 1 calc R . . . .
C47 C -0.7952(4) 0.5565(4) -0.3252(3) 0.0827(13) Uani 1 1 d . . . . .
H47 H -0.761526 0.499747 -0.347806 0.099 Uiso 1 1 calc R . . . .
O3 O -0.6423(5) 0.6292(3) -0.0609(3) 0.155(2) Uani 1 1 d . . . . .
O4 O -0.6410(3) 0.4887(3) -0.1814(3) 0.1322(16) Uani 1 1 d . . . . .
O5 O -0.7842(6) 0.7472(4) -0.0995(3) 0.158(2) Uani 1 1 d . . . . .
H5A H -0.732139 0.723148 -0.067359 0.237 Uiso 1 1 calc GR . . . .
O6 O -0.4582(3) 0.4157(3) -0.1060(3) 0.0941(10) Uani 1 1 d . . . . .
H6A H -0.421010 0.450348 -0.045722 0.141 Uiso 1 1 d DG . . . .
H6B H -0.517073 0.442382 -0.126998 0.141 Uiso 1 1 d G . . . .


_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 N1 2.460(3) 1_455 ?
Ag1 N5 2.261(3) . ?
Ag1 N6 2.237(3) . ?
Ag1 N10 2.491(3) 2 ?
C1 H1 0.9300 . ?
C1 C2 1.374(5) . ?
C1 N1 1.340(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(4) . ?
C3 C4 1.390(4) . ?
C3 C6 1.531(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 N1 1.336(4) . ?
C6 H6 0.9800 . ?
C6 N2 1.436(4) . ?
C6 N3 1.479(4) . ?
C7 C8 1.415(4) . ?
C7 C12 1.397(4) . ?
C7 N2 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(5) . ?
C12 C13 1.486(4) . ?
C13 N3 1.401(4) . ?
C13 O1 1.217(4) . ?
C14 H14 0.9300 . ?
C14 C17 1.480(4) . ?
C14 N4 1.270(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C15 N5 1.333(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(5) . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C19 N5 1.333(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C20 N6 1.336(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C22 C23 1.393(4) . ?
C22 C25 1.463(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9300 . ?
C24 N6 1.355(4) . ?
C25 H25 0.9300 . ?
C25 N7 1.285(4) . ?
C26 C27 1.477(4) . ?
C26 N8 1.387(4) . ?
C26 O2 1.230(4) . ?
C27 C28 1.405(5) . ?
C27 C32 1.399(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.407(5) . ?
C32 N9 1.367(4) . ?
C33 H33 0.9800 . ?
C33 C36 1.523(4) . ?
C33 N8 1.479(4) . ?
C33 N9 1.444(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.377(5) . ?
C34 N10 1.341(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C36 C37 1.379(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.372(5) . ?
C38 H38 0.9300 . ?
C38 N10 1.334(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.422(8) . ?
C40 N11 1.118(8) . ?
N2 H2A 0.8600 . ?
N3 N4 1.380(3) . ?
N7 N8 1.377(3) . ?
N9 H9A 0.8600 . ?
C41 C42 1.476(6) . ?
C41 O3 1.271(6) . ?
C41 O4 1.247(6) . ?
C42 C43 1.377(6) . ?
C42 C47 1.419(6) . ?
C43 C44 1.392(7) . ?
C43 O5 1.330(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.335(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.355(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.366(7) . ?
C47 H47 0.9300 . ?
O5 H5A 0.8200 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.8501 . ?

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
N1 Ag1 N10 98.18(9) 1_455 2 ?
N5 Ag1 N1 97.75(10) . 1_455 ?
N5 Ag1 N10 98.07(10) . 2 ?
N6 Ag1 N1 111.09(10) . 1_455 ?
N6 Ag1 N5 141.68(10) . . ?
N6 Ag1 N10 102.02(10) . 2 ?
C2 C1 H1 117.9 . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.3(3) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C6 120.6(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 122.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5 118.1 . . ?
C3 C6 H6 107.7 . . ?
N2 C6 C3 114.5(2) . . ?
N2 C6 H6 107.7 . . ?
N2 C6 N3 108.6(2) . . ?
N3 C6 C3 110.4(2) . . ?
N3 C6 H6 107.7 . . ?
C12 C7 C8 118.8(3) . . ?
N2 C7 C8 121.9(3) . . ?
N2 C7 C12 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 C13 120.9(3) . . ?
C11 C12 C13 118.3(3) . . ?
N3 C13 C12 113.5(3) . . ?
O1 C13 C12 123.3(3) . . ?
O1 C13 N3 123.1(3) . . ?
C17 C14 H14 120.8 . . ?
N4 C14 H14 120.8 . . ?
N4 C14 C17 118.4(3) . . ?
C16 C15 H15 118.2 . . ?
N5 C15 H15 118.2 . . ?
N5 C15 C16 123.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C14 123.4(3) . . ?
C16 C17 C18 116.9(3) . . ?
C18 C17 C14 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.0 . . ?
N5 C19 C18 124.0(3) . . ?
N5 C19 H19 118.0 . . ?
C21 C20 H20 118.4 . . ?
N6 C20 H20 118.4 . . ?
N6 C20 C21 123.2(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C25 121.2(3) . . ?
C23 C22 C25 121.6(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.1 . . ?
N6 C24 C23 123.8(3) . . ?
N6 C24 H24 118.1 . . ?
C22 C25 H25 121.7 . . ?
N7 C25 C22 116.6(3) . . ?
N7 C25 H25 121.7 . . ?
N8 C26 C27 114.7(3) . . ?
O2 C26 C27 123.4(3) . . ?
O2 C26 N8 121.8(3) . . ?
C28 C27 C26 118.8(3) . . ?
C32 C27 C26 120.9(3) . . ?
C32 C27 C28 120.1(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.1(3) . . ?
N9 C32 C27 119.0(3) . . ?
N9 C32 C31 121.8(3) . . ?
C36 C33 H33 107.4 . . ?
N8 C33 H33 107.4 . . ?
N8 C33 C36 112.3(2) . . ?
N9 C33 H33 107.4 . . ?
N9 C33 C36 112.8(2) . . ?
N9 C33 N8 109.3(2) . . ?
C35 C34 H34 117.9 . . ?
N10 C34 H34 117.9 . . ?
N10 C34 C35 124.1(3) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C33 124.4(3) . . ?
C37 C36 C33 119.2(3) . . ?
C37 C36 C35 116.3(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 118.1 . . ?
N10 C38 C37 123.8(3) . . ?
N10 C38 H38 118.1 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N11 C40 C39 177.4(7) . . ?
C1 N1 Ag1 122.5(2) . 1_655 ?
C5 N1 Ag1 120.5(2) . 1_655 ?
C5 N1 C1 115.8(3) . . ?
C6 N2 H2A 121.2 . . ?
C7 N2 C6 117.6(3) . . ?
C7 N2 H2A 121.2 . . ?
C13 N3 C6 118.6(2) . . ?
N4 N3 C6 112.4(2) . . ?
N4 N3 C13 126.2(2) . . ?
C14 N4 N3 121.5(3) . . ?
C15 N5 Ag1 127.7(2) . . ?
C15 N5 C19 116.1(3) . . ?
C19 N5 Ag1 116.1(2) . . ?
C20 N6 Ag1 127.3(2) . . ?
C20 N6 C24 116.6(3) . . ?
C24 N6 Ag1 116.0(2) . . ?
C25 N7 N8 123.7(3) . . ?
C26 N8 C33 122.0(2) . . ?
N7 N8 C26 127.3(3) . . ?
N7 N8 C33 109.4(2) . . ?
C32 N9 C33 118.7(3) . . ?
C32 N9 H9A 120.7 . . ?
C33 N9 H9A 120.7 . . ?
C34 N10 Ag1 122.6(2) . 2 ?
C38 N10 Ag1 121.4(2) . 2 ?
C38 N10 C34 115.5(3) . . ?
O3 C41 C42 116.3(5) . . ?
O4 C41 C42 119.2(5) . . ?
O4 C41 O3 124.4(5) . . ?
C43 C42 C41 123.7(4) . . ?
C43 C42 C47 116.7(4) . . ?
C47 C42 C41 119.5(4) . . ?
C42 C43 C44 122.5(5) . . ?
O5 C43 C42 118.5(5) . . ?
O5 C43 C44 119.0(5) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(5) . . ?
C47 C46 H46 119.2 . . ?
C42 C47 H47 120.4 . . ?
C46 C47 C42 119.2(5) . . ?
C46 C47 H47 120.4 . . ?
C43 O5 H5A 109.5 . . ?
H6A O6 H6B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C6 179.0(3) . . . . ?
C2 C1 N1 Ag1 167.4(3) . . . 1_655 ?
C2 C1 N1 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C6 N2 165.8(3) . . . . ?
C2 C3 C6 N3 42.9(4) . . . . ?
C3 C4 C5 N1 1.1(6) . . . . ?
C3 C6 N2 C7 -75.4(3) . . . . ?
C3 C6 N3 C13 75.2(3) . . . . ?
C3 C6 N3 N4 -87.0(3) . . . . ?
C4 C3 C6 N2 -16.4(4) . . . . ?
C4 C3 C6 N3 -139.4(3) . . . . ?
C4 C5 N1 Ag1 -168.2(3) . . . 1_655 ?
C4 C5 N1 C1 0.0(5) . . . . ?
C6 C3 C4 C5 -179.4(3) . . . . ?
C6 N3 N4 C14 175.9(3) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C7 C12 C13 N3 6.5(4) . . . . ?
C7 C12 C13 O1 -170.1(3) . . . . ?
C8 C7 C12 C11 -2.8(4) . . . . ?
C8 C7 C12 C13 169.1(3) . . . . ?
C8 C7 N2 C6 161.4(3) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C7 1.3(5) . . . . ?
C10 C11 C12 C13 -170.8(3) . . . . ?
C11 C12 C13 N3 178.5(3) . . . . ?
C11 C12 C13 O1 1.9(5) . . . . ?
C12 C7 C8 C9 1.9(5) . . . . ?
C12 C7 N2 C6 -21.1(4) . . . . ?
C12 C13 N3 C6 24.4(4) . . . . ?
C12 C13 N3 N4 -176.0(3) . . . . ?
C13 N3 N4 C14 15.2(5) . . . . ?
C14 C17 C18 C19 -179.7(4) . . . . ?
C15 C16 C17 C14 178.5(3) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C15 N5 Ag1 -176.2(3) . . . . ?
C16 C15 N5 C19 0.0(6) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C17 C14 N4 N3 178.5(3) . . . . ?
C17 C18 C19 N5 2.0(7) . . . . ?
C18 C19 N5 Ag1 175.3(3) . . . . ?
C18 C19 N5 C15 -1.3(6) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C20 C21 C22 C25 180.0(3) . . . . ?
C21 C20 N6 Ag1 -179.4(2) . . . . ?
C21 C20 N6 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C21 C22 C25 N7 179.2(3) . . . . ?
C22 C23 C24 N6 0.0(5) . . . . ?
C22 C25 N7 N8 -179.8(2) . . . . ?
C23 C22 C25 N7 -1.2(4) . . . . ?
C23 C24 N6 Ag1 179.6(3) . . . . ?
C23 C24 N6 C20 0.2(5) . . . . ?
C25 C22 C23 C24 -179.9(3) . . . . ?
C25 N7 N8 C26 4.6(4) . . . . ?
C25 N7 N8 C33 171.4(3) . . . . ?
C26 C27 C28 C29 -175.4(3) . . . . ?
C26 C27 C32 C31 176.3(3) . . . . ?
C26 C27 C32 N9 0.4(4) . . . . ?
C27 C26 N8 C33 13.5(4) . . . . ?
C27 C26 N8 N7 178.8(2) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C27 C32 N9 C33 -28.8(4) . . . . ?
C28 C27 C32 C31 1.8(5) . . . . ?
C28 C27 C32 N9 -174.1(3) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C27 -1.7(5) . . . . ?
C30 C31 C32 N9 174.1(3) . . . . ?
C31 C32 N9 C33 155.4(3) . . . . ?
C32 C27 C28 C29 -0.8(5) . . . . ?
C33 C36 C37 C38 -178.0(3) . . . . ?
C34 C35 C36 C33 177.7(3) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C34 N10 Ag1 -171.2(3) . . . 2 ?
C35 C34 N10 C38 0.5(6) . . . . ?
C35 C36 C37 C38 -0.4(6) . . . . ?
C36 C33 N8 C26 87.7(3) . . . . ?
C36 C33 N8 N7 -79.9(3) . . . . ?
C36 C33 N9 C32 -80.1(3) . . . . ?
C36 C37 C38 N10 0.7(7) . . . . ?
C37 C38 N10 Ag1 171.1(3) . . . 2 ?
C37 C38 N10 C34 -0.7(6) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N2 C6 N3 C13 -51.1(3) . . . . ?
N2 C6 N3 N4 146.7(2) . . . . ?
N2 C7 C8 C9 179.4(3) . . . . ?
N2 C7 C12 C11 179.6(3) . . . . ?
N2 C7 C12 C13 -8.5(4) . . . . ?
N3 C6 N2 C7 48.5(3) . . . . ?
N4 C14 C17 C16 9.4(5) . . . . ?
N4 C14 C17 C18 -172.1(3) . . . . ?
N5 C15 C16 C17 0.6(6) . . . . ?
N6 C20 C21 C22 -0.2(5) . . . . ?
N8 C26 C27 C28 -178.4(3) . . . . ?
N8 C26 C27 C32 7.1(4) . . . . ?
N8 C33 C36 C35 12.1(4) . . . . ?
N8 C33 C36 C37 -170.4(3) . . . . ?
N8 C33 N9 C32 45.5(4) . . . . ?
N9 C33 C36 C35 136.2(3) . . . . ?
N9 C33 C36 C37 -46.4(4) . . . . ?
N9 C33 N8 C26 -38.2(4) . . . . ?
N9 C33 N8 N7 154.1(2) . . . . ?
N10 C34 C35 C36 -0.2(6) . . . . ?
O1 C13 N3 C6 -159.0(3) . . . . ?
O1 C13 N3 N4 0.6(5) . . . . ?
O2 C26 C27 C28 3.1(5) . . . . ?
O2 C26 C27 C32 -171.5(3) . . . . ?
O2 C26 N8 C33 -167.9(3) . . . . ?
O2 C26 N8 N7 -2.6(5) . . . . ?
C41 C42 C43 C44 -177.6(5) . . . . ?
C41 C42 C43 O5 4.7(8) . . . . ?
C41 C42 C47 C46 178.7(5) . . . . ?
C42 C43 C44 C45 -1.6(8) . . . . ?
C43 C42 C47 C46 0.7(6) . . . . ?
C43 C44 C45 C46 1.9(8) . . . . ?
C44 C45 C46 C47 -0.9(9) . . . . ?
C45 C46 C47 C42 -0.4(8) . . . . ?
C47 C42 C43 C44 0.3(7) . . . . ?
C47 C42 C43 O5 -177.4(5) . . . . ?
O3 C41 C42 C43 -6.9(8) . . . . ?
O3 C41 C42 C47 175.3(5) . . . . ?
O4 C41 C42 C43 169.7(5) . . . . ?
O4 C41 C42 C47 -8.2(8) . . . . ?
O5 C43 C44 C45 176.1(6) . . . . ?

_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_qq_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2361656'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H60 Ag2 N20 O4), 0.5(C4 H6 N2), Cl O4'
_chemical_formula_sum            'C40 H33 Ag Cl N11 O6'
_chemical_formula_weight         907.09
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.892(9)
_cell_length_b                   18.146(10)
_cell_length_c                   8.470(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.357(17)
_cell_angle_gamma                90
_cell_volume                     1975(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7233
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22453
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.660
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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         0.931
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3678
_reflns_number_total             3882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1649 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.050
_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)+(0.0294P)²+0.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H20A-H11
 2.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H20A(0.5) H20B(0.5) H20C(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), N2(H2A)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.39325(2) -0.500000 0.04600(13) Uani 1 2 d S T P . .
C1 C 0.7883(3) 0.8051(2) 0.4373(6) 0.0504(9) Uani 1 1 d . . . . .
H1 H 0.757494 0.842628 0.351511 0.060 Uiso 1 1 calc R . . . .
C2 C 0.7246(3) 0.7525(2) 0.4490(5) 0.0461(9) Uani 1 1 d . . . . .
H2 H 0.652945 0.755013 0.371280 0.055 Uiso 1 1 calc R . . . .
C3 C 0.7671(3) 0.69677(19) 0.5750(4) 0.0339(7) Uani 1 1 d . . . . .
C4 C 0.8738(3) 0.6957(3) 0.6831(6) 0.0546(11) Uani 1 1 d . . . . .
H4 H 0.906422 0.658415 0.768906 0.066 Uiso 1 1 calc R . . . .
C5 C 0.9322(3) 0.7501(3) 0.6640(7) 0.0598(12) Uani 1 1 d . . . . .
H5 H 1.004148 0.748439 0.739947 0.072 Uiso 1 1 calc R . . . .
C6 C 0.6943(3) 0.64035(19) 0.5866(5) 0.0369(7) Uani 1 1 d . . . . .
H6 H 0.624917 0.647270 0.479268 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7642(3) 0.6238(2) 0.9136(6) 0.0436(9) Uani 1 1 d . . . . .
C8 C 0.7853(4) 0.6532(3) 1.0830(7) 0.0629(14) Uani 1 1 d . . . . .
H8 H 0.748243 0.693685 1.086890 0.076 Uiso 1 1 calc R . . . .
C9 C 0.8617(5) 0.6214(4) 1.2435(7) 0.0757(16) Uani 1 1 d . . . . .
H9 H 0.874346 0.640267 1.354952 0.091 Uiso 1 1 calc R . . . .
C10 C 0.9190(4) 0.5627(3) 1.2421(6) 0.0721(15) Uani 1 1 d . . . . .
H10 H 0.971812 0.543333 1.351600 0.087 Uiso 1 1 calc R . . . .
C11 C 0.8979(4) 0.5321(3) 1.0763(5) 0.0523(10) Uani 1 1 d . . . . .
H11 H 0.935367 0.491351 1.074720 0.063 Uiso 1 1 calc DR . . . .
C12 C 0.8207(3) 0.56242(19) 0.9128(5) 0.0389(8) Uani 1 1 d . . . . .
C13 C 0.7953(3) 0.52591(19) 0.7387(4) 0.0356(7) Uani 1 1 d . . . . .
C14 C 0.7239(3) 0.4857(2) 0.3600(5) 0.0412(8) Uani 1 1 d . . . . .
H14 H 0.772661 0.454771 0.450230 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6580(3) 0.3864(3) -0.0739(4) 0.0507(9) Uani 1 1 d . . . . .
H15 H 0.673113 0.341254 -0.106878 0.061 Uiso 1 1 calc R . . . .
C16 C 0.7011(3) 0.4022(3) 0.1106(4) 0.0508(10) Uani 1 1 d . . . . .
H16 H 0.743929 0.368083 0.198432 0.061 Uiso 1 1 calc R . . . .
C17 C 0.6798(3) 0.46917(19) 0.1630(4) 0.0371(7) Uani 1 1 d . . . . .
C18 C 0.6162(3) 0.51817(19) 0.0259(4) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.600639 0.563924 0.055538 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5762(3) 0.4985(2) -0.1548(5) 0.0377(7) Uani 1 1 d . . . . .
H19 H 0.533909 0.532014 -0.245088 0.045 Uiso 1 1 calc R . . . .
N1 N 0.8919(3) 0.80456(17) 0.5435(5) 0.0476(7) Uani 1 1 d . . . . .
N2 N 0.6853(3) 0.64977(19) 0.7488(5) 0.0490(9) Uani 1 1 d . . . . .
H2A H 0.631851 0.671122 0.741678 0.059 Uiso 1 1 calc R . . . .
N3 N 0.7273(2) 0.56421(16) 0.5816(4) 0.0349(6) Uani 1 1 d . . . . .
N4 N 0.6924(2) 0.54395(16) 0.4008(4) 0.0359(6) Uani 1 1 d . . . . .
N5 N 0.5955(2) 0.43319(18) -0.2068(4) 0.0410(7) Uani 1 1 d . . . . .
O1 O 0.8301(2) 0.46588(14) 0.7342(3) 0.0515(7) Uani 1 1 d . . . . .
C20 C 1.000000 0.3353(4) 1.000000 0.097(3) Uani 1 2 d S TU P . .
H20A H 0.930176 0.352923 0.923911 0.146 Uiso 0.5 1 calc DGR . . A -1
H20B H 1.042929 0.352923 0.953428 0.146 Uiso 0.5 1 calc GR . . A -1
H20C H 1.026895 0.352923 1.122661 0.146 Uiso 0.5 1 calc GR . . A -1
C21 C 1.000000 0.2572(4) 1.000000 0.097(3) Uani 1 2 d S TU P . .
N6 N 1.000000 0.1963(5) 1.000000 0.171(6) Uani 1 2 d S TU P . .
Cl1 Cl 1.000000 0.33182(9) 0.500000 0.0605(4) Uani 1 2 d S T P . .
O2 O 0.9352(3) 0.3761(3) 0.5366(6) 0.0986(15) Uani 1 1 d . . . . .
O3 O 1.0611(5) 0.2888(4) 0.6557(9) 0.161(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.432(3) 3_444 ?
Ag1 N1 2.432(3) 4_645 ?
Ag1 N5 2.268(3) . ?
Ag1 N5 2.268(3) 2_654 ?
C1 H1 0.9300 . ?
C1 C2 1.383(6) . ?
C1 N1 1.337(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(5) . ?
C3 C4 1.377(5) . ?
C3 C6 1.530(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9300 . ?
C5 N1 1.327(5) . ?
C6 H6 0.9800 . ?
C6 N2 1.456(5) . ?
C6 N3 1.474(4) . ?
C7 C8 1.409(6) . ?
C7 C12 1.398(6) . ?
C7 N2 1.376(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(6) . ?
C12 C13 1.481(5) . ?
C13 N3 1.385(5) . ?
C13 O1 1.215(4) . ?
C14 H14 0.9300 . ?
C14 C17 1.483(5) . ?
C14 N4 1.273(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C15 N5 1.340(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 C18 1.387(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C19 H19 0.9300 . ?
C19 N5 1.344(5) . ?
N2 H2A 0.8600 . ?
N3 N4 1.396(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.418(11) . ?
C21 N6 1.104(11) . ?
Cl1 O2 1.406(4) . ?
Cl1 O2 1.406(4) 2_756 ?
Cl1 O3 1.401(5) 2_756 ?
Cl1 O3 1.401(5) . ?

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
N1 Ag1 N1 97.14(16) 3_444 4_645 ?
N5 Ag1 N1 98.19(12) . 3_444 ?
N5 Ag1 N1 106.29(12) . 4_645 ?
N5 Ag1 N1 106.29(11) 2_654 3_444 ?
N5 Ag1 N1 98.19(12) 2_654 4_645 ?
N5 Ag1 N5 142.73(17) . 2_654 ?
C2 C1 H1 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C6 118.8(3) . . ?
C4 C3 C6 124.4(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C3 C6 H6 107.7 . . ?
N2 C6 C3 112.8(3) . . ?
N2 C6 H6 107.7 . . ?
N2 C6 N3 109.1(3) . . ?
N3 C6 C3 111.6(3) . . ?
N3 C6 H6 107.7 . . ?
C12 C7 C8 118.7(4) . . ?
N2 C7 C8 122.8(4) . . ?
N2 C7 C12 118.3(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C13 120.7(3) . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 C13 118.7(3) . . ?
N3 C13 C12 115.2(3) . . ?
O1 C13 C12 122.3(3) . . ?
O1 C13 N3 122.4(3) . . ?
C17 C14 H14 121.3 . . ?
N4 C14 H14 121.3 . . ?
N4 C14 C17 117.3(3) . . ?
C16 C15 H15 118.5 . . ?
N5 C15 H15 118.5 . . ?
N5 C15 C16 123.1(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C14 119.7(3) . . ?
C16 C17 C18 117.6(3) . . ?
C18 C17 C14 122.6(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 118.4 . . ?
N5 C19 C18 123.2(3) . . ?
N5 C19 H19 118.4 . . ?
C1 N1 Ag1 121.4(2) . 3_556 ?
C5 N1 Ag1 122.2(3) . 3_556 ?
C5 N1 C1 116.3(3) . . ?
C6 N2 H2A 120.7 . . ?
C7 N2 C6 118.6(3) . . ?
C7 N2 H2A 120.7 . . ?
C13 N3 C6 122.4(3) . . ?
C13 N3 N4 127.4(3) . . ?
N4 N3 C6 109.5(3) . . ?
C14 N4 N3 122.2(3) . . ?
C15 N5 Ag1 120.2(3) . . ?
C15 N5 C19 117.1(3) . . ?
C19 N5 Ag1 121.4(2) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
N6 C21 C20 180.0 . . ?
O2 Cl1 O2 110.2(4) . 2_756 ?
O3 Cl1 O2 109.5(3) . 2_756 ?
O3 Cl1 O2 109.5(3) 2_756 . ?
O3 Cl1 O2 107.6(3) 2_756 2_756 ?
O3 Cl1 O2 107.6(3) . . ?
O3 Cl1 O3 112.3(7) 2_756 . ?

_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_qqq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2361658'
loop_
_audit_author_name
_audit_author_address
'Chao Huang'
;Guizhou university
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H30 Ag N10 O2, F6 Sb, C2 H3 N'
_chemical_formula_sum            'C40 H33 Ag F6 N11 O2 Sb'
_chemical_formula_weight         1043.39
_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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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                   12.3419(7)
_cell_length_b                   12.4304(8)
_cell_length_c                   15.0532(10)
_cell_angle_alpha                72.737(2)
_cell_angle_beta                 78.353(2)
_cell_angle_gamma                87.717(2)
_cell_volume                     2159.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54766
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                6645
_reflns_number_total             8486
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.085
_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)+(0.0907P)²+2.0777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Sb1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.05
3.a Ternary CH refined with riding coordinates:
 C33(H33), C6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 N9(H9), N2(H2), C25(H25), C14(H14), C4(H4), C23(H23), C5(H5), C37(H37),
 C19(H19), C8(H8), C11(H11), C1(H1), C2(H2A), C24(H24), C18(H18), C38(H38),
 C35(H35), C31(H31), C20(H20), C16(H16), C21(H21), C28(H28), C30(H30), C10(H10),
  C34(H34), C9(H9A), C29(H29), C17(H17)
3.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_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 0.82636(3) 0.62351(3) 0.82691(3) 0.05328(14) Uani 1 1 d . . . . .
Sb1 Sb 0.41071(3) 1.65110(3) 0.37169(3) 0.06816(16) Uani 1 1 d . U . . .
O2 O 0.5849(3) 1.0145(3) 0.2838(2) 0.0595(9) Uani 1 1 d . . . . .
N7 N 0.6443(3) 1.0513(3) 0.4490(2) 0.0409(8) Uani 1 1 d . . . . .
N8 N 0.6093(3) 1.1287(3) 0.3731(2) 0.0396(7) Uani 1 1 d . . . . .
O1 O 1.0499(3) -0.0624(3) 1.1636(3) 0.0726(11) Uani 1 1 d . . . . .
N3 N 0.8634(3) -0.0649(3) 1.1685(3) 0.0465(8) Uani 1 1 d . . . . .
N1 N 0.8038(3) -0.2996(3) 0.9588(3) 0.0523(9) Uani 1 1 d . . . . .
N9 N 0.5569(3) 1.3198(3) 0.3294(3) 0.0526(9) Uani 1 1 d . . . . .
H9 H 0.526673 1.369064 0.355878 0.063 Uiso 1 1 calc R . . . .
N2 N 0.7531(3) -0.2156(3) 1.2767(3) 0.0505(9) Uani 1 1 d . . . . .
H2 H 0.690872 -0.222735 1.315994 0.061 Uiso 1 1 calc R . . . .
N6 N 0.7682(3) 0.7341(3) 0.6966(3) 0.0482(9) Uani 1 1 d . . . . .
N4 N 0.8715(3) 0.0478(3) 1.1161(3) 0.0487(9) Uani 1 1 d . . . . .
N5 N 0.8129(3) 0.4357(3) 0.9100(3) 0.0512(9) Uani 1 1 d . . . . .
N10 N 0.9750(3) 1.3401(4) 0.2255(3) 0.0580(10) Uani 1 1 d . . . . .
C15 C 0.8022(4) 0.2100(4) 1.0162(3) 0.0476(10) Uani 1 1 d . . . . .
C7 C 0.8427(4) -0.2763(3) 1.3015(3) 0.0434(9) Uani 1 1 d . . . . .
C36 C 0.7563(3) 1.2764(4) 0.3144(3) 0.0406(9) Uani 1 1 d . . . . .
C25 C 0.6421(4) 0.9457(4) 0.4612(3) 0.0465(10) Uani 1 1 d . . . . .
H25 H 0.614669 0.915232 0.420518 0.056 Uiso 1 1 calc R . . . .
C26 C 0.5837(3) 1.1082(4) 0.2938(3) 0.0424(9) Uani 1 1 d . . . . .
C3 C 0.7826(3) -0.1978(3) 1.1045(3) 0.0413(9) Uani 1 1 d . . . . .
C12 C 0.9480(4) -0.2307(4) 1.2561(3) 0.0469(10) Uani 1 1 d . . . . .
C33 C 0.6370(3) 1.2429(4) 0.3694(3) 0.0424(9) Uani 1 1 d . . . . .
H33 H 0.632665 1.244715 0.434615 0.051 Uiso 1 1 calc R . . . .
C6 C 0.7671(4) -0.1397(3) 1.1825(3) 0.0418(9) Uani 1 1 d . . . . .
H6 H 0.701248 -0.093229 1.178289 0.050 Uiso 1 1 calc R . . . .
C14 C 0.7957(4) 0.0892(4) 1.0720(3) 0.0501(10) Uani 1 1 d . . . . .
H14 H 0.736045 0.044228 1.074340 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6855(3) 0.8737(4) 0.5435(3) 0.0441(9) Uani 1 1 d . . . . .
C27 C 0.5487(3) 1.2102(4) 0.2253(3) 0.0456(10) Uani 1 1 d . . . . .
C4 C 0.7329(4) -0.3012(4) 1.1193(3) 0.0497(11) Uani 1 1 d . . . . .
H4 H 0.689921 -0.337756 1.178253 0.060 Uiso 1 1 calc R . . . .
C13 C 0.9623(4) -0.1120(4) 1.1909(3) 0.0501(11) Uani 1 1 d . . . . .
C23 C 0.6999(4) 0.7614(4) 0.5547(3) 0.0519(11) Uani 1 1 d . . . . .
H23 H 0.681647 0.729684 0.510813 0.062 Uiso 1 1 calc R . . . .
C5 C 0.7468(4) -0.3496(4) 1.0474(3) 0.0531(11) Uani 1 1 d . . . . .
H5 H 0.715281 -0.420687 1.060065 0.064 Uiso 1 1 calc R . . . .
C37 C 0.8347(4) 1.1971(4) 0.3039(4) 0.0559(12) Uani 1 1 d . . . . .
H37 H 0.815589 1.120785 0.325700 0.067 Uiso 1 1 calc R . . . .
C19 C 0.7365(4) 0.2517(4) 0.9513(4) 0.0536(11) Uani 1 1 d . . . . .
H19 H 0.686115 0.204246 0.942231 0.064 Uiso 1 1 calc R . . . .
C8 C 0.8326(5) -0.3803(4) 1.3722(3) 0.0562(12) Uani 1 1 d . . . . .
H8 H 0.763099 -0.410826 1.404498 0.067 Uiso 1 1 calc R . . . .
C11 C 1.0421(4) -0.2913(4) 1.2778(4) 0.0579(12) Uani 1 1 d . . . . .
H11 H 1.112224 -0.261941 1.246133 0.070 Uiso 1 1 calc R . . . .
C1 C 0.8500(5) -0.2010(4) 0.9461(3) 0.0579(12) Uani 1 1 d . . . . .
H1 H 0.890084 -0.164563 0.885828 0.069 Uiso 1 1 calc R . . . .
C2 C 0.8435(4) -0.1478(4) 1.0150(3) 0.0543(12) Uani 1 1 d . . . . .
H2A H 0.879772 -0.078957 1.001372 0.065 Uiso 1 1 calc R . . . .
C24 C 0.7417(4) 0.6941(4) 0.6313(4) 0.0557(12) Uani 1 1 d . . . . .
H24 H 0.751380 0.617938 0.636972 0.067 Uiso 1 1 calc R . . . .
C18 C 0.7444(4) 0.3638(4) 0.8995(4) 0.0530(11) Uani 1 1 d . . . . .
H18 H 0.699592 0.389843 0.855061 0.064 Uiso 1 1 calc R . . . .
C32 C 0.5312(3) 1.3111(4) 0.2475(3) 0.0504(11) Uani 1 1 d . . . . .
C38 C 0.9431(4) 1.2327(5) 0.2601(4) 0.0661(14) Uani 1 1 d . . . . .
H38 H 0.995836 1.178191 0.254862 0.079 Uiso 1 1 calc R . . . .
C35 C 0.7890(4) 1.3879(4) 0.2779(4) 0.0580(12) Uani 1 1 d . . . . .
H35 H 0.737801 1.443925 0.282736 0.070 Uiso 1 1 calc R . . . .
C31 C 0.4840(4) 1.4014(5) 0.1867(4) 0.0636(14) Uani 1 1 d . . . . .
H31 H 0.471694 1.469596 0.200445 0.076 Uiso 1 1 calc R . . . .
C20 C 0.7523(5) 0.8441(4) 0.6867(4) 0.0591(12) Uani 1 1 d . . . . .
H20 H 0.770139 0.873618 0.732049 0.071 Uiso 1 1 calc R . . . .
C16 C 0.8743(5) 0.2848(4) 1.0264(4) 0.0697(16) Uani 1 1 d . . . . .
H16 H 0.921476 0.260516 1.069041 0.084 Uiso 1 1 calc R . . . .
C21 C 0.7105(4) 0.9157(4) 0.6124(4) 0.0567(12) Uani 1 1 d . . . . .
H21 H 0.699353 0.991165 0.608956 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5214(4) 1.2005(5) 0.1430(3) 0.0638(14) Uani 1 1 d . . . . .
H28 H 0.534191 1.133346 0.127599 0.077 Uiso 1 1 calc R . . . .
C30 C 0.4564(4) 1.3868(6) 0.1062(4) 0.0772(19) Uani 1 1 d . . . . .
H30 H 0.423801 1.445574 0.066648 0.093 Uiso 1 1 calc R . . . .
C10 C 1.0304(6) -0.3949(5) 1.3463(4) 0.0723(15) Uani 1 1 d . . . . .
H10 H 1.092656 -0.435986 1.360237 0.087 Uiso 1 1 calc R . . . .
C34 C 0.8983(4) 1.4170(5) 0.2338(4) 0.0618(13) Uani 1 1 d . . . . .
H34 H 0.918805 1.492868 0.209187 0.074 Uiso 1 1 calc R . . . .
C9 C 0.9271(6) -0.4370(4) 1.3936(4) 0.0703(16) Uani 1 1 d . . . . .
H9A H 0.920188 -0.505489 1.441226 0.084 Uiso 1 1 calc R . . . .
C29 C 0.4757(5) 1.2893(6) 0.0835(4) 0.0743(18) Uani 1 1 d . . . . .
H29 H 0.458165 1.282110 0.028226 0.089 Uiso 1 1 calc R . . . .
C17 C 0.8761(5) 0.3962(4) 0.9729(4) 0.0732(17) Uani 1 1 d . . . . .
H17 H 0.924484 0.445994 0.981513 0.088 Uiso 1 1 calc R . . . .
F1 F 0.5119(9) 1.5495(7) 0.3481(7) 0.251(5) Uani 1 1 d . U . . .
F6 F 0.3246(7) 1.7701(8) 0.3826(7) 0.228(4) Uani 1 1 d . U . . .
C40 C 1.0091(8) 0.8972(7) 0.4306(7) 0.100(2) Uani 1 1 d . . . . .
C39 C 1.0525(10) 0.8043(9) 0.4882(8) 0.143(4) Uani 1 1 d . . . . .
H39A H 1.116285 0.779741 0.451667 0.214 Uiso 1 1 calc GR . . . .
H39B H 0.997784 0.744570 0.513587 0.214 Uiso 1 1 calc GR . . . .
H39C H 1.073601 0.824309 0.539374 0.214 Uiso 1 1 calc GR . . . .
F3 F 0.5109(6) 1.7124(11) 0.4068(11) 0.310(8) Uani 1 1 d . U . . .
F5 F 0.3204(9) 1.6197(11) 0.3060(10) 0.292(6) Uani 1 1 d . U . . .
F2 F 0.3639(14) 1.5954(8) 0.4914(6) 0.320(8) Uani 1 1 d . U . . .
N11 N 0.9740(13) 0.9699(9) 0.3851(9) 0.200(5) Uani 1 1 d . . . . .
F4 F 0.4716(14) 1.7280(14) 0.2474(9) 0.369(10) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.411(4) 1_565 ?
Ag1 N6 2.268(4) . ?
Ag1 N5 2.293(4) . ?
Ag1 N10 2.436(4) 2_776 ?
Sb1 F1 1.801(7) . ?
Sb1 F6 1.814(6) . ?
Sb1 F3 1.722(7) . ?
Sb1 F5 1.756(7) . ?
Sb1 F2 1.713(7) . ?
Sb1 F4 1.845(11) . ?
O2 C26 1.217(5) . ?
N7 N8 1.390(5) . ?
N7 C25 1.271(6) . ?
N8 C26 1.389(6) . ?
N8 C33 1.455(6) . ?
O1 C13 1.201(6) . ?
N3 N4 1.385(5) . ?
N3 C6 1.480(6) . ?
N3 C13 1.393(6) . ?
N1 C5 1.350(6) . ?
N1 C1 1.318(6) . ?
N9 H9 0.8600 . ?
N9 C33 1.440(5) . ?
N9 C32 1.368(6) . ?
N2 H2 0.8600 . ?
N2 C7 1.365(6) . ?
N2 C6 1.432(5) . ?
N6 C24 1.324(6) . ?
N6 C20 1.341(6) . ?
N4 C14 1.262(6) . ?
N5 C18 1.318(6) . ?
N5 C17 1.318(6) . ?
N10 C38 1.325(7) . ?
N10 C34 1.332(7) . ?
C15 C14 1.484(6) . ?
C15 C19 1.366(7) . ?
C15 C16 1.373(7) . ?
C7 C12 1.394(6) . ?
C7 C8 1.401(6) . ?
C36 C33 1.542(6) . ?
C36 C37 1.373(6) . ?
C36 C35 1.375(6) . ?
C25 H25 0.9300 . ?
C25 C22 1.481(6) . ?
C26 C27 1.489(6) . ?
C3 C6 1.528(6) . ?
C3 C4 1.385(6) . ?
C3 C2 1.378(6) . ?
C12 C13 1.504(6) . ?
C12 C11 1.400(7) . ?
C33 H33 0.9800 . ?
C6 H6 0.9800 . ?
C14 H14 0.9300 . ?
C22 C23 1.365(7) . ?
C22 C21 1.381(7) . ?
C27 C32 1.389(7) . ?
C27 C28 1.387(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(7) . ?
C5 H5 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.392(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(7) . ?
C2 H2A 0.9300 . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C32 C31 1.411(7) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.388(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.387(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(7) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.381(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.354(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(9) . ?
C34 H34 0.9300 . ?
C9 H9A 0.9300 . ?
C29 H29 0.9300 . ?
C17 H17 0.9300 . ?
C40 C39 1.384(12) . ?
C40 N11 1.094(12) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N10 96.43(15) 1_565 2_776 ?
N6 Ag1 N1 115.44(14) . 1_565 ?
N6 Ag1 N5 135.90(14) . . ?
N6 Ag1 N10 99.48(14) . 2_776 ?
N5 Ag1 N1 98.71(14) . 1_565 ?
N5 Ag1 N10 103.68(15) . 2_776 ?
F1 Sb1 F6 170.9(5) . . ?
F1 Sb1 F4 81.7(5) . . ?
F6 Sb1 F4 90.6(5) . . ?
F3 Sb1 F1 87.5(4) . . ?
F3 Sb1 F6 87.5(4) . . ?
F3 Sb1 F5 163.7(7) . . ?
F3 Sb1 F4 88.6(8) . . ?
F5 Sb1 F1 94.9(4) . . ?
F5 Sb1 F6 87.9(4) . . ?
F5 Sb1 F4 75.9(8) . . ?
F2 Sb1 F1 101.2(5) . . ?
F2 Sb1 F6 85.7(5) . . ?
F2 Sb1 F3 83.2(7) . . ?
F2 Sb1 F5 112.0(8) . . ?
F2 Sb1 F4 171.2(8) . . ?
C25 N7 N8 122.6(4) . . ?
N7 N8 C33 110.2(3) . . ?
C26 N8 N7 127.3(4) . . ?
C26 N8 C33 119.7(3) . . ?
N4 N3 C6 124.4(4) . . ?
N4 N3 C13 114.8(4) . . ?
C13 N3 C6 119.4(3) . . ?
C5 N1 Ag1 125.3(3) . 1_545 ?
C1 N1 Ag1 119.1(3) . 1_545 ?
C1 N1 C5 115.5(4) . . ?
C33 N9 H9 121.5 . . ?
C32 N9 H9 121.5 . . ?
C32 N9 C33 117.1(4) . . ?
C7 N2 H2 121.4 . . ?
C7 N2 C6 117.3(4) . . ?
C6 N2 H2 121.4 . . ?
C24 N6 Ag1 123.0(3) . . ?
C24 N6 C20 117.2(4) . . ?
C20 N6 Ag1 119.7(3) . . ?
C14 N4 N3 118.7(4) . . ?
C18 N5 Ag1 123.8(3) . . ?
C17 N5 Ag1 118.9(3) . . ?
C17 N5 C18 117.3(4) . . ?
C38 N10 Ag1 116.0(3) . 2_776 ?
C38 N10 C34 117.5(4) . . ?
C34 N10 Ag1 125.9(3) . 2_776 ?
C19 C15 C14 121.0(4) . . ?
C19 C15 C16 116.8(4) . . ?
C16 C15 C14 122.2(4) . . ?
N2 C7 C12 118.3(4) . . ?
N2 C7 C8 122.5(4) . . ?
C12 C7 C8 119.2(5) . . ?
C37 C36 C33 121.8(4) . . ?
C37 C36 C35 117.7(4) . . ?
C35 C36 C33 120.4(4) . . ?
N7 C25 H25 121.7 . . ?
N7 C25 C22 116.6(4) . . ?
C22 C25 H25 121.7 . . ?
O2 C26 N8 122.8(4) . . ?
O2 C26 C27 123.4(4) . . ?
N8 C26 C27 113.7(4) . . ?
C4 C3 C6 121.7(4) . . ?
C2 C3 C6 121.6(4) . . ?
C2 C3 C4 116.7(4) . . ?
C7 C12 C13 120.7(4) . . ?
C7 C12 C11 120.1(4) . . ?
C11 C12 C13 118.9(4) . . ?
N8 C33 C36 110.9(3) . . ?
N8 C33 H33 107.9 . . ?
N9 C33 N8 109.8(3) . . ?
N9 C33 C36 112.3(4) . . ?
N9 C33 H33 107.9 . . ?
C36 C33 H33 107.9 . . ?
N3 C6 C3 110.5(3) . . ?
N3 C6 H6 108.2 . . ?
N2 C6 N3 107.4(4) . . ?
N2 C6 C3 114.2(3) . . ?
N2 C6 H6 108.2 . . ?
C3 C6 H6 108.2 . . ?
N4 C14 C15 119.6(4) . . ?
N4 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C23 C22 C25 120.4(4) . . ?
C23 C22 C21 117.4(4) . . ?
C21 C22 C25 122.2(4) . . ?
C32 C27 C26 120.9(4) . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 C32 119.6(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
O1 C13 N3 123.8(4) . . ?
O1 C13 C12 123.1(4) . . ?
N3 C13 C12 113.1(4) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C15 C19 H19 119.9 . . ?
C15 C19 C18 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.0(4) . . ?
C2 C1 H1 117.5 . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 120.4 . . ?
N6 C24 C23 122.6(5) . . ?
N6 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N5 C18 C19 122.8(4) . . ?
N5 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
N9 C32 C27 119.4(4) . . ?
N9 C32 C31 121.3(5) . . ?
C27 C32 C31 119.3(5) . . ?
N10 C38 C37 123.4(5) . . ?
N10 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.9(6) . . ?
C30 C31 H31 120.6 . . ?
N6 C20 H20 118.4 . . ?
N6 C20 C21 123.2(5) . . ?
C21 C20 H20 118.4 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(6) . . ?
C29 C28 H28 119.6 . . ?
C31 C30 H30 119.1 . . ?
C29 C30 C31 121.8(5) . . ?
C29 C30 H30 119.1 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
N10 C34 C35 122.4(5) . . ?
N10 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9A 119.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(6) . . ?
C30 C29 H29 120.2 . . ?
N5 C17 C16 123.3(5) . . ?
N5 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N11 C40 C39 179.3(14) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 160.4 36.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
