# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Twoc
_database_code_depnum_ccdc_archive 'CCDC 1991478'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H19 Ag N2 O4'
_chemical_formula_sum            'C13 H19 Ag N2 O4'
_chemical_formula_weight         375.17

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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   10.9520(4)
_cell_length_b                   10.9520(4)
_cell_length_c                   11.9218(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1429.98(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.424
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.2
_diffrn_reflns_number            79993
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4288
_reflns_number_gt                4214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.985

_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0144P)²+0.3937P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0367(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1973 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.022(4)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4288
_refine_ls_number_parameters     186
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0140
_refine_ls_wR_factor_ref         0.0347
_refine_ls_wR_factor_gt          0.0339
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.51341(2) 0.38903(2) 0.74717(2) 0.02702(5) Uani 1 1 d . . . . .
O1 O 0.65494(15) 0.53560(15) 0.71598(13) 0.0344(3) Uani 1 1 d . . . . .
O2 O 0.77245(14) 0.52832(15) 0.87064(13) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.84697(12) 0.43013(11) 0.25478(14) 0.0252(3) Uani 1 1 d . . . . .
O4 O 0.66744(13) 0.50106(13) 0.19430(12) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.85689(13) 0.62819(14) 0.60387(12) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.83804(13) 0.60751(14) 0.42445(12) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.78153(15) 0.64203(17) 0.51755(14) 0.0211(3) Uani 1 1 d . . . . .
H1 H 0.700205 0.671854 0.521818 0.025 Uiso 1 1 calc R U . . .
C2 C 0.95453(17) 0.56866(19) 0.45179(17) 0.0234(3) Uani 1 1 d . . . . .
H2 H 1.014750 0.538660 0.401492 0.028 Uiso 1 1 calc R U . . .
C3 C 0.96591(17) 0.58179(18) 0.56432(17) 0.0222(3) Uani 1 1 d . . . . .
H3 H 1.035934 0.562610 0.607920 0.027 Uiso 1 1 calc R U . . .
C4 C 0.82979(16) 0.66017(17) 0.72119(13) 0.0199(3) Uani 1 1 d . . . . .
H4 H 0.907941 0.662902 0.764498 0.024 Uiso 1 1 calc R U . . .
C5 C 0.74498(17) 0.56376(17) 0.77407(15) 0.0227(3) Uani 1 1 d . . . . .
C6 C 0.76838(17) 0.78653(16) 0.72664(14) 0.0228(3) Uani 1 1 d . . . . .
H6 H 0.691913 0.782998 0.680911 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8501(3) 0.8853(2) 0.6771(2) 0.0396(5) Uani 1 1 d . . . . .
H7A H 0.806831 0.963638 0.677976 0.059 Uiso 1 1 calc R U . . .
H7B H 0.871088 0.863898 0.599621 0.059 Uiso 1 1 calc R U . . .
H7C H 0.924927 0.891961 0.721721 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7331(2) 0.8189(2) 0.84656(18) 0.0320(4) Uani 1 1 d . . . . .
H8A H 0.806282 0.819633 0.893800 0.048 Uiso 1 1 calc R U . . .
H8B H 0.675266 0.758163 0.875245 0.048 Uiso 1 1 calc R U . . .
H8C H 0.694877 0.899851 0.847814 0.048 Uiso 1 1 calc R U . . .
C9 C 0.78686(15) 0.62950(15) 0.31222(13) 0.0174(3) Uani 1 1 d . . . . .
H9 H 0.706070 0.670857 0.321396 0.021 Uiso 1 1 calc R U . . .
C10 C 0.76617(14) 0.50923(14) 0.24893(16) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.87155(15) 0.71555(15) 0.24601(19) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.952767 0.674796 0.237804 0.027 Uiso 1 1 calc R U . . .
C12 C 0.8903(2) 0.8354(2) 0.3087(2) 0.0345(4) Uani 1 1 d . . . . .
H12A H 0.942887 0.889327 0.264309 0.052 Uiso 1 1 calc R U . . .
H12B H 0.928841 0.819065 0.381299 0.052 Uiso 1 1 calc R U . . .
H12C H 0.811057 0.874978 0.320692 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8204(2) 0.7390(2) 0.12911(18) 0.0343(4) Uani 1 1 d . . . . .
H13A H 0.737096 0.771002 0.135324 0.052 Uiso 1 1 calc R U . . .
H13B H 0.819288 0.662466 0.086575 0.052 Uiso 1 1 calc R U . . .
H13C H 0.871910 0.798726 0.090243 0.052 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 O1 2.2622(15) . ?
Ag1 O2 2.3303(15) 4_564 ?
Ag1 O4 2.4020(14) 2_665 ?
Ag1 O4 2.4340(14) 4_565 ?
O1 C5 1.244(2) . ?
O2 C5 1.252(2) . ?
O3 C10 1.240(2) . ?
O4 C10 1.265(2) . ?
N1 C1 1.328(2) . ?
N1 C3 1.381(2) . ?
N1 C4 1.472(2) . ?
N2 C1 1.326(2) . ?
N2 C2 1.384(2) . ?
N2 C9 1.471(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.355(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C6 1.540(3) . ?
C4 C5 1.541(3) . ?
C4 H4 1.0000 . ?
C6 C8 1.523(3) . ?
C6 C7 1.523(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.535(2) . ?
C9 C11 1.540(2) . ?
C9 H9 1.0000 . ?
C11 C13 1.524(3) . ?
C11 C12 1.524(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 Ag1 O2 112.59(6) . 4_564 ?
O1 Ag1 O4 99.57(6) . 2_665 ?
O2 Ag1 O4 105.56(6) 4_564 2_665 ?
O1 Ag1 O4 112.16(5) . 4_565 ?
O2 Ag1 O4 115.85(5) 4_564 4_565 ?
O4 Ag1 O4 109.57(4) 2_665 4_565 ?
C5 O1 Ag1 128.87(13) . . ?
C5 O2 Ag1 115.76(12) . 3_655 ?
C10 O4 Ag1 122.29(11) . 2_664 ?
C10 O4 Ag1 135.25(12) . 3_654 ?
Ag1 O4 Ag1 90.91(5) 2_664 3_654 ?
C1 N1 C3 108.35(15) . . ?
C1 N1 C4 125.73(14) . . ?
C3 N1 C4 125.90(15) . . ?
C1 N2 C2 108.71(15) . . ?
C1 N2 C9 122.48(14) . . ?
C2 N2 C9 128.03(15) . . ?
N2 C1 N1 109.03(15) . . ?
N2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C3 C2 N2 106.58(16) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 107.32(17) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
N1 C4 C6 109.99(13) . . ?
N1 C4 C5 110.31(14) . . ?
C6 C4 C5 109.58(14) . . ?
N1 C4 H4 109.0 . . ?
C6 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
O1 C5 O2 128.75(18) . . ?
O1 C5 C4 114.83(16) . . ?
O2 C5 C4 116.35(16) . . ?
C8 C6 C7 110.36(17) . . ?
C8 C6 C4 111.09(15) . . ?
C7 C6 C4 111.42(17) . . ?
C8 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C4 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.28(14) . . ?
N2 C9 C11 109.70(14) . . ?
C10 C9 C11 111.23(14) . . ?
N2 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
O3 C10 O4 126.09(16) . . ?
O3 C10 C9 117.81(15) . . ?
O4 C10 C9 116.09(14) . . ?
C13 C11 C12 110.62(17) . . ?
C13 C11 C9 110.53(15) . . ?
C12 C11 C9 110.91(17) . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C9 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
C2 N2 C1 N1 0.6(2) . . . . ?
C9 N2 C1 N1 -170.13(15) . . . . ?
C3 N1 C1 N2 -0.6(2) . . . . ?
C4 N1 C1 N2 177.89(16) . . . . ?
C1 N2 C2 C3 -0.3(2) . . . . ?
C9 N2 C2 C3 169.69(17) . . . . ?
N2 C2 C3 N1 0.0(2) . . . . ?
C1 N1 C3 C2 0.3(2) . . . . ?
C4 N1 C3 C2 -178.10(18) . . . . ?
C1 N1 C4 C6 -44.8(2) . . . . ?
C3 N1 C4 C6 133.33(18) . . . . ?
C1 N1 C4 C5 76.2(2) . . . . ?
C3 N1 C4 C5 -105.7(2) . . . . ?
Ag1 O1 C5 O2 -9.3(3) . . . . ?
Ag1 O1 C5 C4 174.10(12) . . . . ?
Ag1 O2 C5 O1 -40.9(3) 3_655 . . . ?
Ag1 O2 C5 C4 135.67(13) 3_655 . . . ?
N1 C4 C5 O1 -47.6(2) . . . . ?
C6 C4 C5 O1 73.6(2) . . . . ?
N1 C4 C5 O2 135.33(17) . . . . ?
C6 C4 C5 O2 -103.43(18) . . . . ?
N1 C4 C6 C8 176.92(16) . . . . ?
C5 C4 C6 C8 55.5(2) . . . . ?
N1 C4 C6 C7 -59.6(2) . . . . ?
C5 C4 C6 C7 178.98(17) . . . . ?
C1 N2 C9 C10 -119.95(17) . . . . ?
C2 N2 C9 C10 71.3(2) . . . . ?
C1 N2 C9 C11 116.53(17) . . . . ?
C2 N2 C9 C11 -52.2(2) . . . . ?
Ag1 O4 C10 O3 153.05(15) 2_664 . . . ?
Ag1 O4 C10 O3 -75.3(2) 3_654 . . . ?
Ag1 O4 C10 C9 -27.7(2) 2_664 . . . ?
Ag1 O4 C10 C9 103.92(17) 3_654 . . . ?
N2 C9 C10 O3 -42.6(2) . . . . ?
C11 C9 C10 O3 80.1(2) . . . . ?
N2 C9 C10 O4 138.09(15) . . . . ?
C11 C9 C10 O4 -99.27(18) . . . . ?
N2 C9 C11 C13 179.72(16) . . . . ?
C10 C9 C11 C13 56.17(19) . . . . ?
N2 C9 C11 C12 -57.21(19) . . . . ?
C10 C9 C11 C12 179.24(16) . . . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.046


####################################################################### 
# 
# 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_Twoe
_database_code_depnum_ccdc_archive 'CCDC 2114429'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H23 Ag N2 O4'
_chemical_formula_sum            'C15 H23 Ag N2 O4'
_chemical_formula_weight         403.22

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   27.9770(19)
_cell_length_b                   8.3951(6)
_cell_length_c                   7.9560(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.298(2)
_cell_angle_gamma                90
_cell_volume                     1867.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9542
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.096
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            20310
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.915
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             5554
_reflns_number_gt                5484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.946

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+10.4492P] 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_abs_structure_details 
; 
 Flack x determined using 2495 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.053(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         5554
_refine_ls_number_parameters     203
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.018
_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 0.50774(2) 0.95847(6) 0.75398(6) 0.03511(15) Uani 1 1 d . . . . .
O1 O 0.56728(19) 0.9057(5) 0.4570(6) 0.0328(9) Uani 1 1 d . . . . .
O2 O 0.5498(2) 0.7487(7) 0.6722(7) 0.0422(12) Uani 1 1 d . . . . .
O3 O 0.55983(18) 0.0241(5) 0.0253(6) 0.0309(9) Uani 1 1 d . . . . .
O4 O 0.52946(18) 0.1987(6) 0.1971(6) 0.0306(9) Uani 1 1 d . . . . .
N1 N 0.59815(17) 0.6022(5) 0.3176(5) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.58955(16) 0.4365(6) 0.1106(5) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.5721(2) 0.7824(8) 0.5409(8) 0.0281(11) Uani 1 1 d . . . . .
C2 C 0.6087(2) 0.6609(7) 0.4922(8) 0.0266(11) Uani 1 1 d . U . . .
H2 H 0.607498 0.568748 0.571575 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6594(2) 0.7338(7) 0.5039(7) 0.0258(10) Uani 1 1 d . . . . .
H3 H 0.660184 0.825779 0.424188 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6978(2) 0.6129(8) 0.4545(11) 0.0360(14) Uani 1 1 d . . . . .
H4A H 0.699015 0.525711 0.538330 0.043 Uiso 1 1 calc R U . . .
H4B H 0.688189 0.565899 0.344190 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7477(3) 0.6835(12) 0.4434(13) 0.0487(19) Uani 1 1 d . . . . .
H5A H 0.745889 0.782174 0.377517 0.073 Uiso 1 1 calc R U . . .
H5B H 0.768471 0.607164 0.388562 0.073 Uiso 1 1 calc R U . . .
H5C H 0.760757 0.706776 0.556819 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6688(3) 0.7973(10) 0.6828(10) 0.0401(16) Uani 1 1 d . . . . .
H6A H 0.665384 0.710401 0.763729 0.060 Uiso 1 1 calc R U . . .
H6B H 0.645806 0.881711 0.705715 0.060 Uiso 1 1 calc R U . . .
H6C H 0.701388 0.840243 0.693401 0.060 Uiso 1 1 calc R U . . .
C7 C 0.55661(19) 0.1594(7) 0.0858(7) 0.0214(9) Uani 1 1 d . . . . .
C8 C 0.5898(2) 0.2871(6) 0.0117(7) 0.0190(10) Uani 1 1 d . U . . .
H8 H 0.576017 0.313623 -0.102720 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6405(2) 0.2265(7) -0.0130(7) 0.0254(10) Uani 1 1 d . . . . .
H9 H 0.637502 0.135706 -0.094058 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6651(2) 0.1591(9) 0.1484(9) 0.0337(13) Uani 1 1 d . . . . .
H10A H 0.676003 0.248625 0.221266 0.040 Uiso 1 1 calc R U . . .
H10B H 0.641456 0.096765 0.210500 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7076(4) 0.0533(14) 0.1128(14) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.697081 -0.034669 0.039191 0.094 Uiso 1 1 calc R U . . .
H11B H 0.721155 0.010312 0.218803 0.094 Uiso 1 1 calc R U . . .
H11C H 0.731942 0.116021 0.057284 0.094 Uiso 1 1 calc R U . . .
C12 C 0.6705(3) 0.3530(10) -0.0970(12) 0.0456(18) Uani 1 1 d . . . . .
H12A H 0.653884 0.388464 -0.201237 0.068 Uiso 1 1 calc R U . . .
H12B H 0.701629 0.307959 -0.123086 0.068 Uiso 1 1 calc R U . . .
H12C H 0.675142 0.443890 -0.020868 0.068 Uiso 1 1 calc R U . . .
C13 C 0.59777(16) 0.4476(7) 0.2769(5) 0.0180(7) Uani 1 1 d . . . . .
H13 H 0.602486 0.361040 0.352683 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5897(2) 0.6923(6) 0.1746(7) 0.0252(10) Uani 1 1 d . . . . .
H14 H 0.587915 0.805194 0.168669 0.030 Uiso 1 1 calc R U . . .
C15 C 0.5843(3) 0.5884(7) 0.0433(7) 0.0243(11) Uani 1 1 d . . . . .
H15 H 0.578118 0.614795 -0.071616 0.029 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 O2 2.229(6) . ?
Ag1 O4 2.310(4) 2_666 ?
O1 C1 1.236(8) . ?
O2 C1 1.271(9) . ?
O3 C7 1.238(7) . ?
O4 C7 1.234(7) . ?
N1 C13 1.338(7) . ?
N1 C14 1.378(6) . ?
N1 C2 1.493(8) . ?
N2 C13 1.337(6) . ?
N2 C15 1.388(7) . ?
N2 C8 1.481(7) . ?
C1 C2 1.506(9) . ?
C2 C3 1.544(8) . ?
C2 H2 1.0000 . ?
C3 C6 1.533(9) . ?
C3 C4 1.541(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.522(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.551(8) . ?
C8 C9 1.527(9) . ?
C8 H8 1.0000 . ?
C9 C12 1.524(9) . ?
C9 C10 1.539(9) . ?
C9 H9 1.0000 . ?
C10 C11 1.521(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ag1 O4 170.25(19) . 2_666 ?
C1 O2 Ag1 110.3(4) . . ?
C7 O4 Ag1 100.5(4) . 2_646 ?
C13 N1 C14 109.5(4) . . ?
C13 N1 C2 123.0(4) . . ?
C14 N1 C2 127.4(4) . . ?
C13 N2 C15 109.2(5) . . ?
C13 N2 C8 125.5(5) . . ?
C15 N2 C8 125.2(4) . . ?
O1 C1 O2 125.7(6) . . ?
O1 C1 C2 119.3(6) . . ?
O2 C1 C2 115.0(6) . . ?
N1 C2 C1 110.6(5) . . ?
N1 C2 C3 109.5(5) . . ?
C1 C2 C3 110.3(5) . . ?
N1 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C6 C3 C4 111.6(6) . . ?
C6 C3 C2 108.5(5) . . ?
C4 C3 C2 111.9(5) . . ?
C6 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C5 C4 C3 114.2(6) . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 O3 125.5(6) . . ?
O4 C7 C8 118.9(5) . . ?
O3 C7 C8 115.6(5) . . ?
N2 C8 C9 112.0(5) . . ?
N2 C8 C7 111.6(4) . . ?
C9 C8 C7 113.1(5) . . ?
N2 C8 H8 106.5 . . ?
C9 C8 H8 106.5 . . ?
C7 C8 H8 106.5 . . ?
C12 C9 C8 110.7(6) . . ?
C12 C9 C10 112.8(6) . . ?
C8 C9 C10 113.6(5) . . ?
C12 C9 H9 106.4 . . ?
C8 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C11 C10 C9 112.6(7) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N1 107.8(5) . . ?
N2 C13 H13 126.1 . . ?
N1 C13 H13 126.1 . . ?
C15 C14 N1 106.9(5) . . ?
C15 C14 H14 126.6 . . ?
N1 C14 H14 126.6 . . ?
C14 C15 N2 106.6(5) . . ?
C14 C15 H15 126.7 . . ?
N2 C15 H15 126.7 . . ?

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 C1 O1 -8.2(9) . . . . ?
Ag1 O2 C1 C2 169.3(4) . . . . ?
C13 N1 C2 C1 -132.3(6) . . . . ?
C14 N1 C2 C1 50.7(8) . . . . ?
C13 N1 C2 C3 105.9(6) . . . . ?
C14 N1 C2 C3 -71.1(7) . . . . ?
O1 C1 C2 N1 -59.7(8) . . . . ?
O2 C1 C2 N1 122.7(6) . . . . ?
O1 C1 C2 C3 61.6(7) . . . . ?
O2 C1 C2 C3 -116.1(6) . . . . ?
N1 C2 C3 C6 178.5(5) . . . . ?
C1 C2 C3 C6 56.5(7) . . . . ?
N1 C2 C3 C4 -57.9(7) . . . . ?
C1 C2 C3 C4 -179.9(6) . . . . ?
C6 C3 C4 C5 -65.1(9) . . . . ?
C2 C3 C4 C5 173.0(6) . . . . ?
Ag1 O4 C7 O3 0.4(7) 2_646 . . . ?
Ag1 O4 C7 C8 -180.0(4) 2_646 . . . ?
C13 N2 C8 C9 -75.4(6) . . . . ?
C15 N2 C8 C9 99.5(6) . . . . ?
C13 N2 C8 C7 52.7(7) . . . . ?
C15 N2 C8 C7 -132.5(6) . . . . ?
O4 C7 C8 N2 10.0(7) . . . . ?
O3 C7 C8 N2 -170.3(5) . . . . ?
O4 C7 C8 C9 137.4(5) . . . . ?
O3 C7 C8 C9 -42.9(7) . . . . ?
N2 C8 C9 C12 -56.7(7) . . . . ?
C7 C8 C9 C12 176.1(6) . . . . ?
N2 C8 C9 C10 71.4(6) . . . . ?
C7 C8 C9 C10 -55.7(7) . . . . ?
C12 C9 C10 C11 -71.3(9) . . . . ?
C8 C9 C10 C11 161.6(7) . . . . ?
C15 N2 C13 N1 -0.3(6) . . . . ?
C8 N2 C13 N1 175.2(5) . . . . ?
C14 N1 C13 N2 0.4(6) . . . . ?
C2 N1 C13 N2 -177.0(5) . . . . ?
C13 N1 C14 C15 -0.4(7) . . . . ?
C2 N1 C14 C15 176.9(6) . . . . ?
N1 C14 C15 N2 0.1(7) . . . . ?
C13 N2 C15 C14 0.1(7) . . . . ?
C8 N2 C15 C14 -175.4(6) . . . . ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.146




###END

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

data_Twoc_
_database_code_depnum_ccdc_archive 'CCDC 2114428'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H19 Ag N2 O4'
_chemical_formula_sum            'C13 H19 Ag N2 O4'
_chemical_formula_weight         375.17

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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   10.9697(5)
_cell_length_b                   10.9697(5)
_cell_length_c                   11.8981(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1431.75(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.422
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            23660
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_point_group_measured_fraction_full 0.791
_reflns_number_total             3329
_reflns_number_gt                3300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_max     0.580
_reflns_Friedel_fraction_full    0.662

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0311P)²+0.3584P] 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_abs_structure_details 
; 
 Flack x determined using 1183 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.005(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.51335(2) 0.61003(2) 0.74801(2) 0.02984(6) Uani 1 1 d . . . . .
O1 O 0.6549(2) 0.4647(2) 0.71663(18) 0.0377(5) Uani 1 1 d . . . . .
O2 O 0.7713(2) 0.4719(2) 0.87174(17) 0.0340(4) Uani 1 1 d . . . . .
O3 O 0.66726(18) 0.49955(18) 0.19515(15) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.84713(16) 0.56965(17) 0.25542(19) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.85732(18) 0.3724(2) 0.60456(16) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.83815(18) 0.39257(19) 0.42486(15) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.7816(2) 0.3586(2) 0.51813(18) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.700205 0.329341 0.522580 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9547(2) 0.4317(3) 0.4521(2) 0.0256(5) Uani 1 1 d . . . . .
H2 H 1.014610 0.461992 0.401676 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9661(2) 0.4180(3) 0.5651(2) 0.0251(4) Uani 1 1 d . . . . .
H3 H 1.036133 0.436569 0.608818 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8303(2) 0.3399(2) 0.72234(18) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.908130 0.337439 0.766023 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7450(2) 0.4362(2) 0.77440(19) 0.0261(5) Uani 1 1 d . . . . .
C6 C 0.7688(2) 0.2135(2) 0.72730(18) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.692760 0.216887 0.681085 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8510(4) 0.1154(3) 0.6781(3) 0.0448(8) Uani 1 1 d . . . . .
H7A H 0.925878 0.109621 0.722738 0.067 Uiso 1 1 calc R U . . .
H7B H 0.871720 0.136519 0.600333 0.067 Uiso 1 1 calc R U . . .
H7C H 0.808518 0.036833 0.679382 0.067 Uiso 1 1 calc R U . . .
C8 C 0.7331(3) 0.1808(3) 0.8471(2) 0.0363(6) Uani 1 1 d . . . . .
H8A H 0.695899 0.099614 0.848202 0.054 Uiso 1 1 calc R U . . .
H8B H 0.674605 0.240863 0.875521 0.054 Uiso 1 1 calc R U . . .
H8C H 0.805939 0.180920 0.894881 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7869(2) 0.3711(2) 0.31253(17) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.706316 0.329696 0.321766 0.023 Uiso 1 1 calc R U . . .
C10 C 0.76611(19) 0.49058(19) 0.2491(2) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.8713(2) 0.2854(2) 0.2461(2) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.952348 0.326070 0.237811 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8900(3) 0.1653(3) 0.3087(3) 0.0384(6) Uani 1 1 d . . . . .
H12A H 0.811031 0.125456 0.320182 0.058 Uiso 1 1 calc R U . . .
H12B H 0.928078 0.181426 0.381686 0.058 Uiso 1 1 calc R U . . .
H12C H 0.943020 0.111823 0.264284 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8204(3) 0.2615(3) 0.1293(2) 0.0378(6) Uani 1 1 d . . . . .
H13A H 0.873753 0.204425 0.089410 0.057 Uiso 1 1 calc R U . . .
H13B H 0.816079 0.338412 0.087508 0.057 Uiso 1 1 calc R U . . .
H13C H 0.738536 0.226417 0.135654 0.057 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 O1 2.256(2) . ?
Ag1 O2 2.327(2) 3_654 ?
Ag1 O3 2.401(2) 2_665 ?
Ag1 O3 2.4323(18) 3_655 ?
O1 C5 1.244(3) . ?
O2 C5 1.256(3) . ?
O3 C10 1.264(3) . ?
O4 C10 1.244(3) . ?
N1 C1 1.331(3) . ?
N1 C3 1.376(3) . ?
N1 C4 1.476(3) . ?
N2 C1 1.325(3) . ?
N2 C2 1.386(3) . ?
N2 C9 1.469(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.541(4) . ?
C4 C6 1.544(4) . ?
C4 H4 1.0000 . ?
C6 C8 1.521(3) . ?
C6 C7 1.521(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(3) . ?
C9 C11 1.538(3) . ?
C9 H9 1.0000 . ?
C11 C13 1.520(4) . ?
C11 C12 1.528(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 Ag1 O2 112.49(8) . 3_654 ?
O1 Ag1 O3 99.82(8) . 2_665 ?
O2 Ag1 O3 105.61(8) 3_654 2_665 ?
O1 Ag1 O3 112.46(7) . 3_655 ?
O2 Ag1 O3 115.50(7) 3_654 3_655 ?
O3 Ag1 O3 109.50(6) 2_665 3_655 ?
C5 O1 Ag1 129.25(18) . . ?
C5 O2 Ag1 116.23(18) . 4_565 ?
C10 O3 Ag1 122.40(15) . 2_664 ?
C10 O3 Ag1 134.97(16) . 4_564 ?
Ag1 O3 Ag1 90.60(7) 2_664 4_564 ?
C1 N1 C3 108.6(2) . . ?
C1 N1 C4 125.5(2) . . ?
C3 N1 C4 125.8(2) . . ?
C1 N2 C2 108.9(2) . . ?
C1 N2 C9 122.5(2) . . ?
C2 N2 C9 127.93(19) . . ?
N2 C1 N1 108.8(2) . . ?
N2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C3 C2 N2 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 107.3(2) . . ?
C2 C3 H3 126.3 . . ?
N1 C3 H3 126.3 . . ?
N1 C4 C5 109.8(2) . . ?
N1 C4 C6 109.92(18) . . ?
C5 C4 C6 109.6(2) . . ?
N1 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
C6 C4 H4 109.2 . . ?
O1 C5 O2 127.9(3) . . ?
O1 C5 C4 115.6(2) . . ?
O2 C5 C4 116.4(2) . . ?
C8 C6 C7 110.3(2) . . ?
C8 C6 C4 111.1(2) . . ?
C7 C6 C4 111.2(2) . . ?
C8 C6 H6 108.0 . . ?
C7 C6 H6 108.0 . . ?
C4 C6 H6 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.61(19) . . ?
N2 C9 C11 109.61(19) . . ?
C10 C9 C11 111.11(18) . . ?
N2 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C11 C9 H9 108.1 . . ?
O4 C10 O3 126.1(2) . . ?
O4 C10 C9 117.5(2) . . ?
O3 C10 C9 116.4(2) . . ?
C13 C11 C12 110.3(2) . . ?
C13 C11 C9 110.7(2) . . ?
C12 C11 C9 111.0(2) . . ?
C13 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C9 C11 H11 108.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.052


