# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_agasp_sq
_database_code_depnum_ccdc_archive 'CCDC 2033710'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-10 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         'C8 H12 Ag3 N3 O11 [+ solvent]'
_chemical_formula_sum            'C8 H14 Ag3 N3 O12'
_chemical_formula_weight         667.83

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      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

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

_cell_length_a                   11.7530(7)
_cell_length_b                   12.4417(7)
_cell_length_c                   20.3709(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2978.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9048
_cell_measurement_theta_min      3.4181
_cell_measurement_theta_max      27.5149

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    3.983
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95745
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.112
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3455
_reflns_number_gt                3437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0207P)²+4.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 1495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3455
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0152
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0389
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_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 0.000000 0.38244(3) 0.000000 0.01356(8) Uani 1 2 d S T P . .
O1 O -0.0528(2) 0.2575(2) 0.09631(13) 0.0155(5) Uani 1 1 d . . . . .
C1 C -0.0105(3) 0.1817(3) 0.12915(15) 0.0099(6) Uani 1 1 d . . . . .
O2 O -0.0626(2) 0.1207(2) 0.16716(13) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.1184(3) 0.1653(3) 0.12014(16) 0.0095(6) Uani 1 1 d . . . . .
H2 H 0.157687 0.235974 0.125795 0.011 Uiso 1 1 calc R U . . .
N1 N 0.1619(3) 0.0887(2) 0.17052(15) 0.0123(6) Uani 1 1 d . . . . .
H1A H 0.117698 0.028614 0.170798 0.018 Uiso 1 1 calc R U . . .
H1B H 0.159664 0.120327 0.210768 0.018 Uiso 1 1 calc R U . . .
H1C H 0.234900 0.070286 0.160736 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1445(3) 0.1217(3) 0.05152(15) 0.0095(6) Uani 1 1 d . . . . .
H3A H 0.113602 0.047856 0.048060 0.011 Uiso 1 1 calc R U . . .
H3B H 0.104537 0.166663 0.018731 0.011 Uiso 1 1 calc R U . . .
C4 C 0.2713(3) 0.1190(3) 0.03438(16) 0.0093(6) Uani 1 1 d . . . . .
O3 O 0.3414(2) 0.1183(2) 0.08107(12) 0.0136(5) Uani 1 1 d . . . . .
O4 O 0.7061(2) 0.1158(2) 0.02571(12) 0.0135(5) Uani 1 1 d . . . . .
Ag2 Ag 0.000000 0.500000 0.12467(2) 0.02066(10) Uani 1 2 d S T P . .
O5 O 0.1812(2) 0.3728(2) 0.02418(13) 0.0138(5) Uani 1 1 d . . . . .
O6 O 0.1840(2) 0.4916(3) 0.10747(12) 0.0160(5) Uani 1 1 d . . . . .
C5 C 0.2305(3) 0.4269(3) 0.06763(17) 0.0103(6) Uani 1 1 d . . . . .
C6 C 0.3590(3) 0.4139(3) 0.07422(16) 0.0105(6) Uani 1 1 d . . . . .
H6A H 0.395023 0.485842 0.073798 0.013 Uiso 1 1 calc R U . . .
H6B H 0.388127 0.373335 0.035941 0.013 Uiso 1 1 calc R U . . .
C7 C 0.3931(3) 0.3550(3) 0.13744(16) 0.0093(6) Uani 1 1 d . . . . .
H7 H 0.361863 0.280333 0.135589 0.011 Uiso 1 1 calc R U . . .
N2 N 0.3475(3) 0.4088(3) 0.19729(14) 0.0133(6) Uani 1 1 d . . . . .
H2A H 0.365292 0.480001 0.196138 0.020 Uiso 1 1 calc R U . . .
H2B H 0.378873 0.378379 0.233659 0.020 Uiso 1 1 calc R U . . .
H2C H 0.270582 0.400978 0.198625 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5232(3) 0.3481(3) 0.14259(16) 0.0092(6) Uani 1 1 d . . . . .
O7 O 0.5725(2) 0.3105(2) 0.09214(13) 0.0127(5) Uani 1 1 d . . . . .
O8 O 0.5697(2) 0.3804(2) 0.19356(12) 0.0145(5) Uani 1 1 d . . . . .
O9 O 0.6012(3) 0.1220(3) 0.28032(13) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.5942(3) 0.1143(3) 0.21861(15) 0.0159(6) Uani 1 1 d . . . . .
O10 O 0.6806(3) 0.0975(3) 0.18525(14) 0.0239(6) Uani 1 1 d . . . . .
O11 O 0.4994(3) 0.1220(3) 0.19134(15) 0.0274(6) Uani 1 1 d . . . . .
Ag3 Ag 0.53132(2) 0.11248(2) 0.06743(2) 0.01397(7) Uani 1 1 d . . . . .
Ag4A Ag 0.7586(5) 0.2668(4) 0.1056(2) 0.0193(7) Uani 0.2739 1 d . . P A 1
Ag4B Ag 0.75941(18) 0.28969(13) 0.09352(9) 0.0153(2) Uani 0.726 1 d . . P A 2


_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 O5 2.189(3) . ?
Ag1 O5 2.189(3) 4 ?
Ag1 O1 2.579(3) . ?
Ag1 O1 2.579(3) 4 ?
Ag1 Ag1 2.9254(8) 2_565 ?
Ag1 Ag2 2.9307(4) 3_565 ?
Ag1 Ag2 2.9307(4) . ?
O1 C1 1.258(4) . ?
O1 Ag4A 2.228(6) 1_455 ?
O1 Ag4B 2.244(3) 1_455 ?
C1 O2 1.245(4) . ?
C1 C2 1.539(5) . ?
C2 N1 1.491(4) . ?
C2 C3 1.531(4) . ?
C2 H2 1.0000 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C3 C4 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O4 1.253(4) 4_655 ?
C4 O3 1.259(4) . ?
O3 Ag3 2.250(2) . ?
O4 Ag3 2.224(3) . ?
O4 Ag4A 2.560(6) . ?
Ag2 O6 2.194(3) 2_565 ?
Ag2 O6 2.194(3) . ?
O5 C5 1.253(4) . ?
O6 C5 1.267(4) . ?
C5 C6 1.525(5) . ?
C6 C7 1.535(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.491(4) . ?
C7 C8 1.535(5) . ?
C7 H7 1.0000 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C8 O8 1.240(4) . ?
C8 O7 1.269(4) . ?
O7 Ag4B 2.212(3) . ?
O7 Ag4A 2.271(6) . ?
O7 Ag3 2.561(2) . ?
O9 N3 1.263(4) . ?
N3 O10 1.240(5) . ?
N3 O11 1.249(5) . ?
O11 Ag3 2.555(3) . ?
Ag3 Ag3 2.8441(6) 4_655 ?
Ag3 Ag3 2.8942(6) 2_655 ?

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
O5 Ag1 O5 173.74(14) . 4 ?
O5 Ag1 O1 91.71(9) . . ?
O5 Ag1 O1 84.51(9) 4 . ?
O5 Ag1 O1 84.51(9) . 4 ?
O5 Ag1 O1 91.71(9) 4 4 ?
O1 Ag1 O1 105.85(13) . 4 ?
O5 Ag1 Ag1 93.13(7) . 2_565 ?
O5 Ag1 Ag1 93.13(7) 4 2_565 ?
O1 Ag1 Ag1 127.08(6) . 2_565 ?
O1 Ag1 Ag1 127.07(6) 4 2_565 ?
O5 Ag1 Ag2 102.84(7) . 3_565 ?
O5 Ag1 Ag2 80.34(7) 4 3_565 ?
O1 Ag1 Ag2 163.76(6) . 3_565 ?
O1 Ag1 Ag2 69.00(6) 4 3_565 ?
Ag1 Ag1 Ag2 60.059(8) 2_565 3_565 ?
O5 Ag1 Ag2 80.35(7) . . ?
O5 Ag1 Ag2 102.84(7) 4 . ?
O1 Ag1 Ag2 69.00(6) . . ?
O1 Ag1 Ag2 163.76(6) 4 . ?
Ag1 Ag1 Ag2 60.059(8) 2_565 . ?
Ag2 Ag1 Ag2 120.119(15) 3_565 . ?
C1 O1 Ag4A 112.8(2) . 1_455 ?
C1 O1 Ag4B 122.4(2) . 1_455 ?
Ag4A O1 Ag4B 9.65(9) 1_455 1_455 ?
C1 O1 Ag1 139.5(2) . . ?
Ag4A O1 Ag1 105.81(13) 1_455 . ?
Ag4B O1 Ag1 96.29(10) 1_455 . ?
O2 C1 O1 126.4(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 115.1(3) . . ?
N1 C2 C3 109.4(3) . . ?
N1 C2 C1 109.9(3) . . ?
C3 C2 C1 110.7(3) . . ?
N1 C2 H2 108.9 . . ?
C3 C2 H2 108.9 . . ?
C1 C2 H2 108.9 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 C3 C2 114.3(3) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
O4 C4 O3 126.8(3) 4_655 . ?
O4 C4 C3 115.5(3) 4_655 . ?
O3 C4 C3 117.7(3) . . ?
C4 O3 Ag3 123.8(2) . . ?
C4 O4 Ag3 124.7(2) 4_655 . ?
C4 O4 Ag4A 123.2(3) 4_655 . ?
Ag3 O4 Ag4A 89.63(15) . . ?
O6 Ag2 O6 161.62(13) 2_565 . ?
O6 Ag2 Ag1 80.66(7) 2_565 2_565 ?
O6 Ag2 Ag1 83.42(7) . 2_565 ?
O6 Ag2 Ag1 83.42(7) 2_565 . ?
O6 Ag2 Ag1 80.66(7) . . ?
Ag1 Ag2 Ag1 59.881(15) 2_565 . ?
C5 O5 Ag1 125.4(2) . . ?
C5 O6 Ag2 123.9(2) . . ?
O5 C5 O6 126.4(3) . . ?
O5 C5 C6 117.6(3) . . ?
O6 C5 C6 116.0(3) . . ?
C5 C6 C7 112.5(3) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 109.1(3) . . ?
N2 C7 C6 112.2(3) . . ?
C8 C7 C6 110.2(3) . . ?
N2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O8 C8 O7 126.6(3) . . ?
O8 C8 C7 118.6(3) . . ?
O7 C8 C7 114.9(3) . . ?
C8 O7 Ag4B 119.1(2) . . ?
C8 O7 Ag4A 115.5(3) . . ?
C8 O7 Ag3 115.3(2) . . ?
Ag4B O7 Ag3 94.44(10) . . ?
Ag4A O7 Ag3 88.56(15) . . ?
O10 N3 O11 120.0(3) . . ?
O10 N3 O9 120.3(3) . . ?
O11 N3 O9 119.7(3) . . ?
N3 O11 Ag3 107.8(2) . . ?
O4 Ag3 O3 164.36(9) . . ?
O4 Ag3 O11 120.83(10) . . ?
O3 Ag3 O11 74.38(10) . . ?
O4 Ag3 O7 83.25(9) . . ?
O3 Ag3 O7 97.62(9) . . ?
O11 Ag3 O7 77.82(9) . . ?
O4 Ag3 Ag3 82.53(7) . 4_655 ?
O3 Ag3 Ag3 82.10(6) . 4_655 ?
O11 Ag3 Ag3 156.40(8) . 4_655 ?
O7 Ag3 Ag3 103.81(6) . 4_655 ?
O4 Ag3 Ag3 104.66(8) . 2_655 ?
O3 Ag3 Ag3 77.21(7) . 2_655 ?
O11 Ag3 Ag3 90.42(7) . 2_655 ?
O7 Ag3 Ag3 168.11(6) . 2_655 ?
Ag3 Ag3 Ag3 86.225(5) 4_655 2_655 ?
O1 Ag4A O7 163.90(19) 1_655 . ?
O1 Ag4A O4 98.5(2) 1_655 . ?
O7 Ag4A O4 82.4(2) . . ?
O7 Ag4B O1 176.37(12) . 1_655 ?

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
Ag4A O1 C1 O2 -4.9(5) 1_455 . . . ?
Ag4B O1 C1 O2 -5.4(5) 1_455 . . . ?
Ag1 O1 C1 O2 -166.3(3) . . . . ?
Ag4A O1 C1 C2 175.1(3) 1_455 . . . ?
Ag4B O1 C1 C2 174.5(2) 1_455 . . . ?
Ag1 O1 C1 C2 13.7(5) . . . . ?
O2 C1 C2 N1 -11.0(4) . . . . ?
O1 C1 C2 N1 169.1(3) . . . . ?
O2 C1 C2 C3 110.0(3) . . . . ?
O1 C1 C2 C3 -69.9(4) . . . . ?
N1 C2 C3 C4 -67.6(4) . . . . ?
C1 C2 C3 C4 171.2(3) . . . . ?
C2 C3 C4 O4 -159.1(3) . . . 4_655 ?
C2 C3 C4 O3 22.1(5) . . . . ?
O4 C4 O3 Ag3 0.6(6) 4_655 . . . ?
C3 C4 O3 Ag3 179.3(2) . . . . ?
Ag1 O5 C5 O6 4.3(5) . . . . ?
Ag1 O5 C5 C6 -176.2(2) . . . . ?
Ag2 O6 C5 O5 13.7(5) . . . . ?
Ag2 O6 C5 C6 -165.8(2) . . . . ?
O5 C5 C6 C7 -110.0(3) . . . . ?
O6 C5 C6 C7 69.6(4) . . . . ?
C5 C6 C7 N2 -56.1(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
N2 C7 C8 O8 3.6(4) . . . . ?
C6 C7 C8 O8 127.2(3) . . . . ?
N2 C7 C8 O7 -175.2(3) . . . . ?
C6 C7 C8 O7 -51.6(4) . . . . ?
O8 C8 O7 Ag4B 3.7(5) . . . . ?
C7 C8 O7 Ag4B -177.7(2) . . . . ?
O8 C8 O7 Ag4A 13.6(5) . . . . ?
C7 C8 O7 Ag4A -167.7(2) . . . . ?
O8 C8 O7 Ag3 114.8(3) . . . . ?
C7 C8 O7 Ag3 -66.5(3) . . . . ?
O10 N3 O11 Ag3 -4.4(4) . . . . ?
O9 N3 O11 Ag3 176.6(3) . . . . ?

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
N1 H1A O2 0.91 1.97 2.855(4) 164 2 yes
N1 H1B O8 0.91 2.22 2.998(4) 144 7_455 yes
N1 H1C O3 0.91 2.13 2.812(4) 131 . yes
N1 H1C O10 0.91 2.37 2.980(4) 125 2_655 yes
C6 H6A O7 0.99 2.59 3.540(4) 161 2_665 yes
C7 H7 O3 1.00 2.31 3.220(4) 150 . yes
N2 H2A O8 0.91 1.90 2.798(4) 170 2_665 yes
N2 H2B O2 0.91 2.13 2.979(4) 154 7 yes
N2 H2C O6 0.91 2.40 2.846(4) 110 . yes
N2 H2C O9 0.91 2.06 2.955(4) 170 7_455 yes
N2 H2C O10 0.91 2.59 3.095(4) 116 7_455 yes

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_agval
_database_code_depnum_ccdc_archive 'CCDC 2033711'
loop_
_audit_author_name
_audit_author_address
'Robert Gyepes'
;Department of Inorganic Chemistry, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-10 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         'C5 H13 Ag N2 O6'
_chemical_formula_sum            'C5 H13 Ag N2 O6'
_chemical_formula_weight         305.04

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                   5.3842(3)
_cell_length_b                   9.5109(6)
_cell_length_c                   10.1930(6)
_cell_angle_alpha                75.554(2)
_cell_angle_beta                 82.498(2)
_cell_angle_gamma                74.559(2)
_cell_volume                     486.07(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.7126
_cell_measurement_theta_max      27.5059

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.082
_shelx_estimated_absorpt_T_min   0.584
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19763
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0243
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.713
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2218
_reflns_number_gt                2148
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0196P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2218
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0359
_refine_ls_wR_factor_gt          0.0356
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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 0.66463(2) 0.10723(2) 0.48300(2) 0.01439(5) Uani 1 1 d . . . . .
O1 O 1.08054(19) 0.09099(11) 0.60409(10) 0.0128(2) Uani 1 1 d . . . . .
C1 C 1.1692(3) 0.16007(15) 0.66879(13) 0.0089(2) Uani 1 1 d . . . . .
O2 O 1.38957(19) 0.18751(12) 0.64868(10) 0.0130(2) Uani 1 1 d . . . . .
C2 C 1.0000(3) 0.21901(15) 0.78529(13) 0.0088(2) Uani 1 1 d . . . . .
H2 H 1.108238 0.191596 0.864737 0.011 Uiso 1 1 calc R U . . .
C3 C 0.9011(3) 0.39031(15) 0.74994(14) 0.0126(3) Uani 1 1 d . . . . .
H3 H 1.056270 0.433042 0.727018 0.015 Uiso 1 1 calc R U . . .
C4 C 0.7403(3) 0.44784(17) 0.62587(16) 0.0189(3) Uani 1 1 d . . . . .
H4A H 0.576477 0.417826 0.648101 0.028 Uiso 1 1 calc R U . . .
H4B H 0.835683 0.405302 0.550422 0.028 Uiso 1 1 calc R U . . .
H4C H 0.705615 0.557274 0.599561 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7540(4) 0.44627(18) 0.87302(17) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.715645 0.555829 0.852969 0.039 Uiso 1 1 calc R U . . .
H5B H 0.859784 0.404904 0.951407 0.039 Uiso 1 1 calc R U . . .
H5C H 0.592137 0.413973 0.893627 0.039 Uiso 1 1 calc R U . . .
N1 N 0.7845(2) 0.14165(14) 0.82517(13) 0.0108(2) Uani 1 1 d . . . . .
H1A H 0.845(4) 0.042(2) 0.8284(18) 0.014(4) Uiso 1 1 d . . . . .
H1B H 0.718(4) 0.150(2) 0.905(2) 0.013(4) Uiso 1 1 d . . . . .
H1C H 0.673(4) 0.169(2) 0.770(2) 0.027(5) Uiso 1 1 d . . . . .
N2 N 0.4799(2) 0.14882(13) 0.14720(12) 0.0125(2) Uani 1 1 d . . . . .
O3 O 0.3960(2) 0.15926(13) 0.26552(11) 0.0199(2) Uani 1 1 d . . . . .
O4 O 0.7163(2) 0.13874(13) 0.11225(11) 0.0180(2) Uani 1 1 d . . . . .
O5 O 0.3312(2) 0.14910(13) 0.06311(11) 0.0220(2) Uani 1 1 d . . . . .
O6 O 0.8568(2) 0.28172(13) 0.30719(12) 0.0195(2) Uani 1 1 d . . . . .
H6A H 1.013(5) 0.250(3) 0.304(2) 0.036(6) Uiso 1 1 d . . . . .
H6B H 0.819(5) 0.256(3) 0.239(3) 0.040(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 O2 2.2398(10) 1_455 ?
Ag1 O1 2.3161(10) 2_756 ?
Ag1 O6 2.4458(12) . ?
Ag1 Ag1 2.9724(2) 2_656 ?
O1 C1 1.2489(17) . ?
C1 O2 1.2620(17) . ?
C1 C2 1.5269(18) . ?
C2 N1 1.4952(17) . ?
C2 C3 1.5372(19) . ?
C2 H2 1.0000 . ?
C3 C5 1.528(2) . ?
C3 C4 1.529(2) . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N1 H1A 0.91(2) . ?
N1 H1B 0.86(2) . ?
N1 H1C 0.82(2) . ?
N2 O5 1.2457(16) . ?
N2 O3 1.2498(16) . ?
N2 O4 1.2613(17) . ?
O6 H6A 0.81(2) . ?
O6 H6B 0.85(3) . ?

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 O1 148.81(4) 1_455 2_756 ?
O2 Ag1 O6 120.78(4) 1_455 . ?
O1 Ag1 O6 89.97(4) 2_756 . ?
O2 Ag1 Ag1 82.70(3) 1_455 2_656 ?
O1 Ag1 Ag1 74.79(3) 2_756 2_656 ?
O6 Ag1 Ag1 141.23(3) . 2_656 ?
C1 O1 Ag1 122.68(9) . 2_756 ?
O1 C1 O2 126.70(13) . . ?
O1 C1 C2 118.54(12) . . ?
O2 C1 C2 114.76(12) . . ?
C1 O2 Ag1 119.54(9) . 1_655 ?
N1 C2 C1 108.99(11) . . ?
N1 C2 C3 112.20(11) . . ?
C1 C2 C3 112.24(11) . . ?
N1 C2 H2 107.7 . . ?
C1 C2 H2 107.7 . . ?
C3 C2 H2 107.7 . . ?
C5 C3 C4 111.48(13) . . ?
C5 C3 C2 110.70(12) . . ?
C4 C3 C2 113.06(12) . . ?
C5 C3 H3 107.1 . . ?
C4 C3 H3 107.1 . . ?
C2 C3 H3 107.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 N1 H1A 110.2(12) . . ?
C2 N1 H1B 110.8(12) . . ?
H1A N1 H1B 106.7(16) . . ?
C2 N1 H1C 113.9(15) . . ?
H1A N1 H1C 103.6(18) . . ?
H1B N1 H1C 111.1(19) . . ?
O5 N2 O3 120.47(13) . . ?
O5 N2 O4 119.66(12) . . ?
O3 N2 O4 119.87(12) . . ?
Ag1 O6 H6A 108.9(16) . . ?
Ag1 O6 H6B 96.7(16) . . ?
H6A O6 H6B 101(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 O1 C1 O2 34.52(19) 2_756 . . . ?
Ag1 O1 C1 C2 -145.32(9) 2_756 . . . ?
O1 C1 O2 Ag1 -0.44(19) . . . 1_655 ?
C2 C1 O2 Ag1 179.41(8) . . . 1_655 ?
O1 C1 C2 N1 16.78(17) . . . . ?
O2 C1 C2 N1 -163.08(11) . . . . ?
O1 C1 C2 C3 -108.14(14) . . . . ?
O2 C1 C2 C3 72.00(15) . . . . ?
N1 C2 C3 C5 62.12(16) . . . . ?
C1 C2 C3 C5 -174.74(12) . . . . ?
N1 C2 C3 C4 -63.77(15) . . . . ?
C1 C2 C3 C4 59.36(15) . . . . ?

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
C2 H2 O5 1.00 2.38 3.3748(17) 173 1_656 yes
N1 H1A O4 0.91(2) 2.568(19) 3.2440(17) 131.7(15) 2_756 yes
N1 H1A O5 0.91(2) 2.254(19) 2.9143(17) 129.3(15) 2_656 yes
N1 H1B N2 0.86(2) 2.63(2) 3.4808(18) 172.5(16) 1_556 yes
N1 H1B O4 0.86(2) 2.09(2) 2.8953(17) 156.3(17) 1_556 yes
N1 H1B O5 0.86(2) 2.46(2) 3.2081(17) 146.1(16) 1_556 yes
N1 H1C O2 0.82(2) 2.03(2) 2.8393(16) 167(2) 1_455 yes
O6 H6A O3 0.81(2) 2.04(2) 2.8444(16) 170(2) 1_655 yes
O6 H6B O4 0.85(3) 2.11(3) 2.9423(16) 164(2) . yes

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.085

