# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

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

data_W121A
_database_code_depnum_ccdc_archive 'CCDC 2385113'
loop_
_audit_author_name
_audit_author_address
'Rouf Ali Dar'
;Jamia Millia Islamia New Delhi, India
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Ag N2, N O3'

_chemical_formula_sum            'C10 H8 Ag N3 O3'
_chemical_formula_weight         326.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   7.1705(6)
_cell_length_b                   13.2915(12)
_cell_length_c                   11.4194(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1088.35(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    3421
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      24.59

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.851
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.913

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24494
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.355
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             962
_reflns_number_gt                556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'


_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 O2 of nitrate anion is equally disordered around the 2-fold
 axis of rotation
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+1.9547P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         962
_refine_ls_number_parameters     86
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.750000 0.500000 0.70421(5) 0.0496(4) Uani 1 2 d S TU P . .
C1 C 0.6963(9) 0.4198(6) 0.4532(6) 0.041(2) Uani 1 1 d . U . . .
H1 H 0.657494 0.362966 0.493976 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6954(9) 0.4167(6) 0.3315(6) 0.038(2) Uani 1 1 d . U . . .
H2 H 0.658098 0.358692 0.292522 0.046 Uiso 1 1 calc R U . . .
C3 C 0.750000 0.500000 0.2696(7) 0.032(2) Uani 1 2 d S TU P . .
C4 C 0.750000 0.500000 0.1399(6) 0.031(2) Uani 1 2 d S TU P . .
C5 C 0.8069(8) 0.4165(6) 0.0772(5) 0.0293(18) Uani 1 1 d . U . . .
H5 H 0.845258 0.358692 0.116235 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8064(8) 0.4195(6) -0.0438(6) 0.0356(19) Uani 1 1 d . U . . .
H6 H 0.846938 0.363220 -0.084968 0.043 Uiso 1 1 calc R U . . .
N1 N 0.750000 0.500000 0.5141(6) 0.0337(17) Uani 1 2 d S TU P . .
N2 N 0.750000 0.500000 -0.1037(7) 0.051(2) Uani 1 2 d S TU P . .
N3 N 0.6742(15) 0.250000 0.750000 0.046(2) Uani 1 2 d S TU P . .
O1 O 0.5756(11) 0.3029(7) 0.6885(6) 0.114(3) Uani 1 1 d . U . . .
O2 O 0.8308(16) 0.2786(12) 0.7180(12) 0.075(4) Uani 0.5 1 d . U 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 2.171(6) . ?
Ag1 N2 2.194(8) 1_556 ?
C1 N1 1.330(8) . ?
C1 C2 1.390(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.481(11) . ?
C4 C5 1.382(8) . ?
C4 C5 1.382(8) 2_665 ?
C5 C6 1.383(9) . ?
C5 H5 0.9300 . ?
C6 N2 1.333(8) . ?
C6 H6 0.9300 . ?
N3 O1 1.220(8) . ?
N3 O1 1.220(8) 4_556 ?
N3 O2 1.241(13) 4_556 ?
N3 O2 1.241(13) . ?
O2 O2 1.06(3) 4_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 180.0 . 1_556 ?
N1 C1 C2 123.2(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.4(7) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C2 117.9(8) 2_665 . ?
C2 C3 C4 121.1(4) 2_665 . ?
C2 C3 C4 121.1(4) . . ?
C5 C4 C5 117.6(8) . 2_665 ?
C5 C4 C3 121.2(4) . . ?
C5 C4 C3 121.2(4) 2_665 . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N2 C6 C5 122.5(7) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C1 N1 C1 116.9(7) . 2_665 ?
C1 N1 Ag1 121.5(4) . . ?
C1 N1 Ag1 121.5(4) 2_665 . ?
C6 N2 C6 118.3(8) . 2_665 ?
C6 N2 Ag1 120.9(4) . 1_554 ?
C6 N2 Ag1 120.9(4) 2_665 1_554 ?
O1 N3 O1 109.1(12) . 4_556 ?
O1 N3 O2 150.6(10) . 4_556 ?
O1 N3 O2 100.3(8) 4_556 4_556 ?
O1 N3 O2 100.3(8) . . ?
O1 N3 O2 150.6(10) 4_556 . ?
O2 N3 O2 50.4(13) 4_556 . ?
O2 O2 N3 64.8(6) 4_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.8(10) . . . . ?
C1 C2 C3 C2 0.4(5) . . . 2_665 ?
C1 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C5 140.3(4) 2_665 . . . ?
C2 C3 C4 C5 -39.7(4) . . . . ?
C2 C3 C4 C5 -39.7(4) 2_665 . . 2_665 ?
C2 C3 C4 C5 140.3(4) . . . 2_665 ?
C5 C4 C5 C6 0.5(4) 2_665 . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C4 C5 C6 N2 -1.0(9) . . . . ?
C2 C1 N1 C1 0.4(5) . . . 2_665 ?
C2 C1 N1 Ag1 -179.6(5) . . . . ?
C5 C6 N2 C6 0.5(4) . . . 2_665 ?
C5 C6 N2 Ag1 -179.5(4) . . . 1_554 ?
O1 N3 O2 O2 -179.1(16) . . . 4_556 ?
O1 N3 O2 O2 2(3) 4_556 . . 4_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O1 0.93 2.43 3.222(10) 142.8 . yes
C2 H2 O2 0.93 2.58 3.244(14) 128.8 6_556 yes
C6 H6 O2 0.93 2.52 3.307(18) 142.8 1_554 yes
C6 H6 O2 0.93 2.42 3.305(19) 158.0 4 yes

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_W116
_database_code_depnum_ccdc_archive 'CCDC 2385114'
loop_
_audit_author_name
_audit_author_address
'Rouf Ali Dar'
;Jamia Millia Islamia New Delhi, India
India
;
_audit_update_record             
;
2025-05-06 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H9 Ag2 O4'
_chemical_formula_weight         492.98

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.74710(10)
_cell_length_b                   10.6780(3)
_cell_length_c                   12.9823(3)
_cell_angle_alpha                98.574(2)
_cell_angle_beta                 96.3690(10)
_cell_angle_gamma                97.329(2)
_cell_volume                     774.46(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    6018
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      25.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.544
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.883

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19694
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.463
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2736
_reflns_number_gt                2062
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+4.7806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2736
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.50065(9) 0.85638(5) 0.90609(4) 0.03869(17) Uani 1 1 d . . . . .
Ag2 Ag 0.02530(9) 0.79975(6) 0.79442(4) 0.04866(19) Uani 1 1 d . . . . .
C1 C 0.4147(11) 0.6527(5) 0.7083(5) 0.0255(14) Uani 1 1 d . . . . .
C2 C 0.4549(10) 0.5241(5) 0.6545(4) 0.0231(13) Uani 1 1 d . . . . .
C3 C 0.6636(10) 0.4761(6) 0.6730(5) 0.0349(16) Uani 1 1 d . . . . .
H3 H 0.794396 0.528956 0.712320 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6822(10) 0.3495(6) 0.6335(5) 0.0353(17) Uani 1 1 d . . . . .
H4 H 0.825124 0.318857 0.646742 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4908(9) 0.2694(5) 0.5752(4) 0.0204(13) Uani 1 1 d . . . . .
C6 C 0.2835(10) 0.3201(6) 0.5521(5) 0.0319(15) Uani 1 1 d . . . . .
H6 H 0.154677 0.268692 0.510058 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2667(10) 0.4463(5) 0.5910(5) 0.0289(15) Uani 1 1 d . . . . .
H7 H 0.127356 0.478946 0.574193 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4990(9) 0.1306(5) 0.5396(4) 0.0199(12) Uani 1 1 d . . . . .
C9 C 0.6285(9) 0.0944(5) 0.4584(4) 0.0194(12) Uani 1 1 d . . . . .
H9 H 0.716027 0.157691 0.430726 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6313(9) -0.0342(5) 0.4171(4) 0.0184(12) Uani 1 1 d . . . . .
C11 C 0.7607(9) -0.0633(5) 0.3240(4) 0.0198(13) Uani 1 1 d . . . . .
C12 C 0.9880(10) -0.0033(5) 0.3215(4) 0.0233(13) Uani 1 1 d . . . . .
H12 H 1.067899 0.052244 0.380417 0.028 Uiso 1 1 calc R U . . .
C13 C 1.0986(9) -0.0255(5) 0.2308(4) 0.0217(13) Uani 1 1 d . . . . .
H13 H 1.251992 0.014498 0.230348 0.026 Uiso 1 1 calc R U . . .
C14 C 0.9808(10) -0.1067(5) 0.1417(4) 0.0215(13) Uani 1 1 d . . . . .
C15 C 0.7582(10) -0.1698(6) 0.1458(4) 0.0265(14) Uani 1 1 d . . . . .
H15 H 0.680404 -0.227018 0.087369 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6487(10) -0.1496(6) 0.2349(4) 0.0255(14) Uani 1 1 d . . . . .
H16 H 0.498730 -0.193625 0.235858 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0876(10) -0.1245(6) 0.0402(5) 0.0250(14) Uani 1 1 d . . . . .
O1 O 0.9485(7) -0.1818(5) -0.0394(3) 0.0422(12) Uani 1 1 d . . . . .
O2 O 1.3003(7) -0.0825(4) 0.0402(3) 0.0321(10) Uani 1 1 d . . . . .
O3 O 0.5818(7) 0.7227(4) 0.7699(3) 0.0370(11) Uani 1 1 d . . . . .
O4 O 0.2090(7) 0.6805(4) 0.6908(3) 0.0351(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O3 2.232(4) . ?
Ag1 O2 2.254(4) 1_466 ?
Ag1 O2 2.498(4) 2_766 ?
Ag1 Ag2 2.8930(8) . ?
Ag2 O4 2.167(4) . ?
Ag2 O1 2.235(4) 1_466 ?
Ag2 O3 2.546(4) 1_455 ?
Ag2 C13 2.654(6) 2_666 ?
C1 O4 1.260(7) . ?
C1 O3 1.261(7) . ?
C1 C2 1.503(7) . ?
C2 C3 1.374(8) . ?
C2 C7 1.381(8) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(8) . ?
C5 C8 1.495(7) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.392(7) . ?
C8 C10 1.416(7) 2_656 ?
C9 C10 1.400(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.503(7) . ?
C11 C12 1.386(7) . ?
C11 C16 1.403(8) . ?
C12 C13 1.403(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(8) . ?
C14 C17 1.511(7) . ?
C15 C16 1.380(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O2 1.247(7) . ?
C17 O1 1.259(7) . ?

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
O3 Ag1 O2 155.26(16) . 1_466 ?
O3 Ag1 O2 123.88(14) . 2_766 ?
O2 Ag1 O2 80.74(14) 1_466 2_766 ?
O3 Ag1 Ag2 83.22(11) . . ?
O2 Ag1 Ag2 81.13(11) 1_466 . ?
O2 Ag1 Ag2 120.67(10) 2_766 . ?
O4 Ag2 O1 137.81(18) . 1_466 ?
O4 Ag2 O3 112.22(14) . 1_455 ?
O1 Ag2 O3 78.22(15) 1_466 1_455 ?
O4 Ag2 C13 127.10(17) . 2_666 ?
O1 Ag2 C13 93.61(17) 1_466 2_666 ?
O3 Ag2 C13 84.89(16) 1_455 2_666 ?
O4 Ag2 Ag1 79.34(12) . . ?
O1 Ag2 Ag1 79.42(11) 1_466 . ?
O3 Ag2 Ag1 155.95(11) 1_455 . ?
C13 Ag2 Ag1 105.29(12) 2_666 . ?
O4 C1 O3 124.6(5) . . ?
O4 C1 C2 116.3(5) . . ?
O3 C1 C2 119.1(5) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 C1 122.9(5) . . ?
C7 C2 C1 118.3(5) . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.3(5) . . ?
C4 C5 C8 121.8(5) . . ?
C6 C5 C8 119.9(5) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C2 C7 C6 120.6(5) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C10 119.0(5) . 2_656 ?
C9 C8 C5 119.4(5) . . ?
C10 C8 C5 121.5(5) 2_656 . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C8 118.9(5) . 2_656 ?
C9 C10 C11 118.1(5) . . ?
C8 C10 C11 122.9(5) 2_656 . ?
C12 C11 C16 118.1(5) . . ?
C12 C11 C10 121.7(5) . . ?
C16 C11 C10 120.1(5) . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 Ag2 103.2(4) . 2_666 ?
C12 C13 Ag2 82.1(3) . 2_666 ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
Ag2 C13 H13 84.8 2_666 . ?
C15 C14 C13 118.8(5) . . ?
C15 C14 C17 119.5(5) . . ?
C13 C14 C17 121.7(5) . . ?
C14 C15 C16 121.2(5) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O2 C17 O1 125.0(5) . . ?
O2 C17 C14 119.4(5) . . ?
O1 C17 C14 115.6(5) . . ?
C17 O1 Ag2 125.8(4) . 1_644 ?
C17 O2 Ag1 122.3(4) . 1_644 ?
C17 O2 Ag1 127.5(4) . 2_766 ?
Ag1 O2 Ag1 99.26(14) 1_644 2_766 ?
C1 O3 Ag1 119.6(3) . . ?
C1 O3 Ag2 143.5(4) . 1_655 ?
Ag1 O3 Ag2 96.42(14) . 1_655 ?
C1 O4 Ag2 128.1(4) . . ?

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
O4 C1 C2 C3 -174.3(6) . . . . ?
O3 C1 C2 C3 3.0(9) . . . . ?
O4 C1 C2 C7 -0.2(8) . . . . ?
O3 C1 C2 C7 177.1(6) . . . . ?
C7 C2 C3 C4 -3.6(10) . . . . ?
C1 C2 C3 C4 170.5(6) . . . . ?
C2 C3 C4 C5 -0.1(10) . . . . ?
C3 C4 C5 C6 3.4(9) . . . . ?
C3 C4 C5 C8 -174.8(6) . . . . ?
C4 C5 C6 C7 -3.0(9) . . . . ?
C8 C5 C6 C7 175.2(6) . . . . ?
C3 C2 C7 C6 3.9(9) . . . . ?
C1 C2 C7 C6 -170.4(6) . . . . ?
C5 C6 C7 C2 -0.7(10) . . . . ?
C4 C5 C8 C9 -73.5(8) . . . . ?
C6 C5 C8 C9 108.4(6) . . . . ?
C4 C5 C8 C10 109.7(7) . . . 2_656 ?
C6 C5 C8 C10 -68.4(8) . . . 2_656 ?
C10 C8 C9 C10 1.0(9) 2_656 . . . ?
C5 C8 C9 C10 -176.0(5) . . . . ?
C8 C9 C10 C8 -1.0(9) . . . 2_656 ?
C8 C9 C10 C11 175.2(5) . . . . ?
C9 C10 C11 C12 48.0(8) . . . . ?
C8 C10 C11 C12 -135.9(6) 2_656 . . . ?
C9 C10 C11 C16 -129.4(6) . . . . ?
C8 C10 C11 C16 46.6(8) 2_656 . . . ?
C16 C11 C12 C13 2.0(8) . . . . ?
C10 C11 C12 C13 -175.5(5) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C11 C12 C13 Ag2 101.6(5) . . . 2_666 ?
C12 C13 C14 C15 -3.1(9) . . . . ?
Ag2 C13 C14 C15 -91.6(5) 2_666 . . . ?
C12 C13 C14 C17 175.1(5) . . . . ?
Ag2 C13 C14 C17 86.6(5) 2_666 . . . ?
C13 C14 C15 C16 2.5(9) . . . . ?
C17 C14 C15 C16 -175.7(6) . . . . ?
C14 C15 C16 C11 0.4(9) . . . . ?
C12 C11 C16 C15 -2.6(9) . . . . ?
C10 C11 C16 C15 174.9(5) . . . . ?
C15 C14 C17 O2 -169.9(6) . . . . ?
C13 C14 C17 O2 11.9(9) . . . . ?
C15 C14 C17 O1 10.4(8) . . . . ?
C13 C14 C17 O1 -167.8(6) . . . . ?
O2 C17 O1 Ag2 -9.3(9) . . . 1_644 ?
C14 C17 O1 Ag2 170.4(4) . . . 1_644 ?
O1 C17 O2 Ag1 -15.6(9) . . . 1_644 ?
C14 C17 O2 Ag1 164.7(4) . . . 1_644 ?
O1 C17 O2 Ag1 120.9(6) . . . 2_766 ?
C14 C17 O2 Ag1 -58.8(7) . . . 2_766 ?
O4 C1 O3 Ag1 27.7(8) . . . . ?
C2 C1 O3 Ag1 -149.3(4) . . . . ?
O4 C1 O3 Ag2 -141.6(5) . . . 1_655 ?
C2 C1 O3 Ag2 41.3(10) . . . 1_655 ?
O3 C1 O4 Ag2 -27.9(9) . . . . ?
C2 C1 O4 Ag2 149.2(4) . . . . ?

_refine_diff_density_max         1.880
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.125



# start Validation Reply Form
_vrf_PLAT232_W116                
;
PROBLEM: Hirshfeld Test Diff (M-X)  Ag2      --C13_h    .       17.0 s.u.  
RESPONSE:The is generally observed for a bond involving a heavy atom

;
# end Validation Reply Form
