# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2280093'
loop_
_audit_author_name
_audit_author_address
'Barun Jana'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Ag2 N10 O8'
_chemical_formula_weight         900.41

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0893(4)
_cell_length_b                   20.2335(10)
_cell_length_c                   11.9947(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.2380(10)
_cell_angle_gamma                90
_cell_volume                     1681.44(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9278
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.233
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25654
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4186
_reflns_number_gt                3918
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+0.2971P] 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         4186
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.49232(3) 0.42103(2) 0.88302(2) 0.01915(11) Uani 1 1 d . . . . .
O1 O 0.2969(2) 0.54605(8) 0.53089(13) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.4794(3) 0.52427(10) 0.83483(16) 0.0131(4) Uani 1 1 d . . . . .
N4 N 0.3549(3) 0.67388(10) 1.05673(17) 0.0153(4) Uani 1 1 d . . . . .
O4 O 0.3505(3) 0.33551(10) 0.68887(19) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.5452(3) 0.57009(10) 0.91081(18) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.1885(3) 0.35289(10) 0.82066(17) 0.0240(4) Uani 1 1 d . . . . .
N1 N 0.5157(3) 0.62806(10) 0.85579(17) 0.0140(4) Uani 1 1 d . . . . .
N5 N 0.2439(3) 0.31438(11) 0.75159(18) 0.0198(4) Uani 1 1 d . . . . .
C4 C 0.1726(3) 0.54829(12) 0.3335(2) 0.0161(4) Uani 1 1 d . . . . .
H4 H 0.190304 0.593851 0.335963 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0966(3) 0.51703(12) 0.2301(2) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.063667 0.542311 0.164120 0.021 Uiso 1 1 calc R U . . .
C12 C 0.4008(3) 0.71213(12) 0.97431(19) 0.0149(4) Uani 1 1 d . . . . .
C10 C 0.4318(3) 0.61955(12) 0.7448(2) 0.0152(4) Uani 1 1 d . . . . .
H10 H 0.396963 0.652015 0.689409 0.018 Uiso 1 1 calc R U . . .
C11 C 0.5652(3) 0.68920(11) 0.9219(2) 0.0160(4) Uani 1 1 d . . . . .
H11A H 0.596280 0.723534 0.872238 0.019 Uiso 1 1 calc R U . . .
H11B H 0.678524 0.681567 0.981782 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4092(3) 0.55254(12) 0.73172(19) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.2218(3) 0.51087(12) 0.43328(19) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.0692(3) 0.44942(13) 0.2234(2) 0.0167(4) Uani 1 1 d . . . . .
O3 O 0.1946(5) 0.25594(13) 0.7479(3) 0.0629(10) Uani 1 1 d . . . . .
C6 C 0.1945(3) 0.44298(12) 0.4289(2) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.225548 0.417763 0.495115 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3256(3) 0.50829(11) 0.63350(19) 0.0139(4) Uani 1 1 d . . . . .
H8A H 0.413028 0.471877 0.629636 0.017 Uiso 1 1 calc R U . . .
H8B H 0.203644 0.490207 0.643587 0.017 Uiso 1 1 calc R U . . .
C7 C 0.1199(4) 0.41295(12) 0.3244(2) 0.0173(5) Uani 1 1 d . . . . .
H7 H 0.103321 0.367344 0.321614 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3020(4) 0.77003(12) 0.9378(2) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.338068 0.795760 0.881578 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2058(4) 0.69339(12) 1.1024(2) 0.0184(5) Uani 1 1 d . . . . .
H16 H 0.173437 0.667421 1.159544 0.022 Uiso 1 1 calc R U . . .
C15 C 0.0984(4) 0.74960(14) 1.0693(2) 0.0230(5) Uani 1 1 d . . . . .
H15 H -0.005174 0.760686 1.101984 0.028 Uiso 1 1 calc R U . . .
C1 C -0.0135(4) 0.41581(15) 0.1118(2) 0.0222(6) Uani 1 1 d . . . . .
H1A H -0.022401 0.369141 0.124137 0.033 Uiso 1 1 calc R U . . .
H1B H 0.068998 0.423660 0.059189 0.033 Uiso 1 1 calc R U . . .
H1C H -0.139720 0.433194 0.080887 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1493(4) 0.78922(13) 0.9857(3) 0.0264(6) Uani 1 1 d . . . . .
H14 H 0.081952 0.827972 0.962313 0.032 Uiso 1 1 calc R 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 N3 2.164(2) . ?
Ag1 N4 2.248(2) 3_667 ?
Ag1 O2 2.5332(19) . ?
Ag1 N2 2.549(2) 3_667 ?
O1 C5 1.377(3) . ?
O1 C8 1.426(3) . ?
N3 N2 1.314(3) . ?
N3 C9 1.358(3) . ?
N4 C12 1.348(3) . ?
N4 C16 1.349(3) . ?
O4 N5 1.249(3) . ?
N2 N1 1.341(3) . ?
O2 N5 1.260(3) . ?
N1 C10 1.349(3) . ?
N1 C11 1.471(3) . ?
N5 O3 1.231(3) . ?
C4 C3 1.394(3) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9300 . ?
C3 C2 1.382(4) . ?
C3 H3 0.9300 . ?
C12 C13 1.387(3) . ?
C12 C11 1.511(3) . ?
C10 C9 1.370(3) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C8 1.498(3) . ?
C5 C6 1.387(3) . ?
C2 C7 1.399(4) . ?
C2 C1 1.505(3) . ?
C6 C7 1.393(3) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7 0.9300 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C16 C15 1.379(4) . ?
C16 H16 0.9300 . ?
C15 C14 1.390(4) . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 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
N3 Ag1 N4 154.26(7) . 3_667 ?
N3 Ag1 O2 117.47(7) . . ?
N4 Ag1 O2 87.23(7) 3_667 . ?
N3 Ag1 N2 100.59(7) . 3_667 ?
N4 Ag1 N2 83.72(7) 3_667 3_667 ?
O2 Ag1 N2 93.89(6) . 3_667 ?
C5 O1 C8 114.56(17) . . ?
N2 N3 C9 110.0(2) . . ?
N2 N3 Ag1 120.46(15) . . ?
C9 N3 Ag1 129.52(16) . . ?
C12 N4 C16 117.5(2) . . ?
C12 N4 Ag1 123.46(16) . 3_667 ?
C16 N4 Ag1 119.03(16) . 3_667 ?
N3 N2 N1 106.3(2) . . ?
N3 N2 Ag1 128.89(15) . 3_667 ?
N1 N2 Ag1 112.24(14) . 3_667 ?
N5 O2 Ag1 99.57(14) . . ?
N2 N1 C10 111.4(2) . . ?
N2 N1 C11 118.4(2) . . ?
C10 N1 C11 130.1(2) . . ?
O3 N5 O4 120.7(2) . . ?
O3 N5 O2 119.5(2) . . ?
O4 N5 O2 119.8(2) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C2 C3 C4 121.6(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
N4 C12 C13 122.1(2) . . ?
N4 C12 C11 117.2(2) . . ?
C13 C12 C11 120.7(2) . . ?
N1 C10 C9 104.84(19) . . ?
N1 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N1 C11 C12 111.43(19) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C9 C10 107.50(19) . . ?
N3 C9 C8 118.2(2) . . ?
C10 C9 C8 134.3(2) . . ?
O1 C5 C6 124.7(2) . . ?
O1 C5 C4 115.5(2) . . ?
C6 C5 C4 119.8(2) . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 C1 121.5(2) . . ?
C7 C2 C1 120.8(2) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
O1 C8 C9 108.60(18) . . ?
O1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C6 C7 C2 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
N4 C16 C15 123.8(2) . . ?
N4 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 C15 118.9(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2280094'
loop_
_audit_author_name
_audit_author_address
'Barun Jana'
;Malaviya National Institute of Technology Jaipur
India
;
_audit_update_record             
;
2023-07-07 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 Ag2 N10 O8'
_chemical_formula_weight         872.36

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'

_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                   7.1071(2)
_cell_length_b                   9.7716(3)
_cell_length_c                   11.4905(3)
_cell_angle_alpha                75.9390(10)
_cell_angle_beta                 85.8430(10)
_cell_angle_gamma                85.5180(10)
_cell_volume                     770.53(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9022
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.342
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20614
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3799
_reflns_number_gt                3726
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0195P)²+0.4123P] 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         3799
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0410
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.019
_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 0.42427(2) 0.93582(2) 0.34731(2) 0.01533(4) Uani 1 1 d . . . . .
O1 O 0.75357(13) 0.44713(9) 0.43879(8) 0.01454(17) Uani 1 1 d . . . . .
N3 N 0.62129(15) 0.80151(11) 0.47459(9) 0.01279(19) Uani 1 1 d . . . . .
O2 O 0.14041(16) 0.82811(11) 0.30281(10) 0.0252(2) Uani 1 1 d . . . . .
O3 O 0.36886(16) 0.75303(13) 0.19452(11) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.68390(15) 0.86968(11) 0.79628(9) 0.01267(19) Uani 1 1 d . . . . .
N2 N 0.63325(15) 0.84320(11) 0.57415(9) 0.01294(19) Uani 1 1 d . . . . .
O4 O 0.08754(16) 0.67651(11) 0.20138(10) 0.0262(2) Uani 1 1 d . . . . .
N1 N 0.70962(14) 0.73309(10) 0.65393(9) 0.01058(18) Uani 1 1 d . . . . .
N5 N 0.19936(16) 0.75180(11) 0.23240(10) 0.0170(2) Uani 1 1 d . . . . .
C10 C 0.74920(17) 0.61965(12) 0.60487(11) 0.0125(2) Uani 1 1 d . . . . .
H10 H 0.803521 0.531293 0.641212 0.015 Uiso 1 1 calc R U . . .
C11 C 0.73182(16) 0.74358(12) 0.77421(10) 0.0110(2) Uani 1 1 d . . . . .
C9 C 0.69102(16) 0.66499(12) 0.49007(11) 0.0117(2) Uani 1 1 d . . . . .
C15 C 0.70132(18) 0.88313(13) 0.90856(11) 0.0147(2) Uani 1 1 d . . . . .
H15 H 0.668327 0.970437 0.925665 0.018 Uiso 1 1 calc R U . . .
C7 C 0.71406(18) 0.30099(14) 0.17361(12) 0.0161(2) Uani 1 1 d . . . . .
H7 H 0.671579 0.327827 0.096170 0.019 Uiso 1 1 calc R U . . .
C8 C 0.69274(18) 0.59105(13) 0.39071(11) 0.0139(2) Uani 1 1 d . . . . .
H8A H 0.567248 0.597184 0.361054 0.017 Uiso 1 1 calc R U . . .
H8B H 0.778666 0.633857 0.324767 0.017 Uiso 1 1 calc R U . . .
C6 C 0.69775(17) 0.39938(13) 0.24503(11) 0.0142(2) Uani 1 1 d . . . . .
H6 H 0.644082 0.490067 0.215727 0.017 Uiso 1 1 calc R U . . .
C5 C 0.76303(17) 0.35940(13) 0.36042(11) 0.0129(2) Uani 1 1 d . . . . .
C13 C 0.81509(18) 0.64298(14) 0.97385(11) 0.0164(2) Uani 1 1 d . . . . .
H13 H 0.859905 0.567375 1.033422 0.020 Uiso 1 1 calc R U . . .
C12 C 0.79710(17) 0.62598(13) 0.85876(11) 0.0139(2) Uani 1 1 d . . . . .
H12 H 0.827461 0.539608 0.839324 0.017 Uiso 1 1 calc R U . . .
C2 C 0.79195(18) 0.16450(14) 0.21536(12) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.84262(18) 0.22314(13) 0.40426(11) 0.0146(2) Uani 1 1 d . . . . .
H4A H 0.886619 0.196707 0.481318 0.017 Uiso 1 1 calc R U . . .
C14 C 0.76598(19) 0.77322(14) 0.99980(11) 0.0166(2) Uani 1 1 d . . . . .
H14 H 0.776364 0.786099 1.076597 0.020 Uiso 1 1 calc R U . . .
C3 C 0.85579(18) 0.12689(13) 0.33194(12) 0.0156(2) Uani 1 1 d . . . . .
H3A H 0.908023 0.035862 0.361682 0.019 Uiso 1 1 calc R U . . .
C1 C 0.8050(2) 0.05943(15) 0.13767(14) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.694099 0.006273 0.153018 0.032 Uiso 1 1 calc R U . . .
H1B H 0.914994 -0.003726 0.156007 0.032 Uiso 1 1 calc R U . . .
H1C H 0.814243 0.108924 0.054558 0.032 Uiso 1 1 calc R 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 N3 2.2134(10) . ?
Ag1 N4 2.3146(10) 2_676 ?
Ag1 O2 2.4864(11) . ?
Ag1 N2 2.5296(10) 2_676 ?
O1 C5 1.3811(14) . ?
O1 C8 1.4255(14) . ?
N3 N2 1.3145(14) . ?
N3 C9 1.3605(15) . ?
O2 N5 1.2575(15) . ?
O3 N5 1.2508(16) . ?
N4 C11 1.3313(15) . ?
N4 C15 1.3436(16) . ?
N2 N1 1.3395(14) . ?
O4 N5 1.2489(15) . ?
N1 C10 1.3630(15) . ?
N1 C11 1.4312(15) . ?
C10 C9 1.3688(17) . ?
C11 C12 1.3854(16) . ?
C9 C8 1.4910(16) . ?
C15 C14 1.3817(18) . ?
C7 C2 1.3883(19) . ?
C7 C6 1.4013(17) . ?
C6 C5 1.3910(17) . ?
C5 C4 1.3944(17) . ?
C13 C12 1.3882(17) . ?
C13 C14 1.3894(18) . ?
C2 C3 1.3994(19) . ?
C2 C1 1.5094(17) . ?
C4 C3 1.3923(17) . ?

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
N3 Ag1 N4 157.84(4) . 2_676 ?
N3 Ag1 O2 117.91(4) . . ?
N4 Ag1 O2 83.88(4) 2_676 . ?
N3 Ag1 N2 103.22(3) . 2_676 ?
N4 Ag1 N2 66.99(3) 2_676 2_676 ?
O2 Ag1 N2 116.76(3) . 2_676 ?
C5 O1 C8 116.16(9) . . ?
N2 N3 C9 109.67(10) . . ?
N2 N3 Ag1 114.32(8) . . ?
C9 N3 Ag1 132.85(8) . . ?
N5 O2 Ag1 105.56(8) . . ?
C11 N4 C15 117.29(11) . . ?
C11 N4 Ag1 123.71(8) . 2_676 ?
C15 N4 Ag1 118.99(8) . 2_676 ?
N3 N2 N1 106.80(10) . . ?
N3 N2 Ag1 139.80(8) . 2_676 ?
N1 N2 Ag1 113.27(7) . 2_676 ?
N2 N1 C10 111.02(10) . . ?
N2 N1 C11 120.04(10) . . ?
C10 N1 C11 128.88(10) . . ?
O4 N5 O3 121.25(12) . . ?
O4 N5 O2 119.41(12) . . ?
O3 N5 O2 119.34(12) . . ?
N1 C10 C9 104.47(10) . . ?
N4 C11 C12 124.61(11) . . ?
N4 C11 N1 115.64(10) . . ?
C12 C11 N1 119.74(10) . . ?
N3 C9 C10 108.03(10) . . ?
N3 C9 C8 120.70(11) . . ?
C10 C9 C8 131.27(11) . . ?
N4 C15 C14 123.02(11) . . ?
C2 C7 C6 121.76(12) . . ?
O1 C8 C9 107.04(10) . . ?
C5 C6 C7 119.01(12) . . ?
O1 C5 C4 115.63(11) . . ?
O1 C5 C6 124.04(11) . . ?
C4 C5 C6 120.33(11) . . ?
C12 C13 C14 119.83(12) . . ?
C11 C12 C13 116.94(11) . . ?
C7 C2 C3 118.04(11) . . ?
C7 C2 C1 120.87(12) . . ?
C3 C2 C1 121.08(12) . . ?
C5 C4 C3 119.58(12) . . ?
C15 C14 C13 118.29(12) . . ?
C4 C3 C2 121.27(12) . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.054

