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

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

data_Ag-34Lut
_database_code_depnum_ccdc_archive 'CCDC 2486323'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT041_Ag-34Lut            
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Strings match
;
_vrf_PLAT042_Ag-34Lut            
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check
RESPONSE: Strings match
;
_vrf_PLAT244_Ag-34Lut            
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of       N006 Check
RESPONSE: Checked - this is correct
;
_vrf_PLAT342_Ag-34Lut            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01192 Ang.
RESPONSE: Best model for data collected
;
_vrf_PLAT911_Ag-34Lut            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Beamstop
;
_vrf_PLAT914_Ag-34Lut            
;
PROBLEM: No Bijvoet Pairs in FCF for Non-centro Structure     Please Check
RESPONSE: Data is consistent with structure
;
# Added during the CSD deposition process: Sunday 07 September 2025 09:40 AM
# end Validation Reply Form

_audit_creation_date             2024-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.2(C14 H18 Ag N2), 0.2(N O3), 0.2(H2 O)'
_chemical_formula_sum            'C2.80 H4 Ag0.20 N0.60 O0.80'
_chemical_formula_weight         80.44
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.286(4)
_cell_length_b                   15.961(10)
_cell_length_c                   6.859(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.481(15)
_cell_angle_gamma                90
_cell_volume                     778.8(8)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.235
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.779
_exptl_transmission_factor_min   0.654
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2071
_diffrn_reflns_point_group_measured_fraction_full 0.502
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.663
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1668
_reflns_number_total             2071
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2071
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+0.9895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(5)
 0.43(4) 0.00(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Free rotating group:
 O009(H00Q,H00R)
3.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C007(H007), C00C(H00C), C00G(H00H), C00H(H00I), C00L(H00M)
3.c Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00D), C005(H00E,H00F,H00G), C00O(H00J,H00K,H00L), C00P(H00N,
 H00O,H00P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.3860(2) 0.24734(3) 0.3225(2) 0.01963(14) Uani 1 1 d . . . . .
N002 N 0.3337(8) 0.1159(4) 0.3190(11) 0.0177(17) Uani 1 1 d . . . . .
O004 O 0.8788(10) 0.7109(4) 0.4907(9) 0.0459(17) Uani 1 1 d . . . . .
O008 O 0.9256(8) 0.7266(3) 0.8092(10) 0.0303(14) Uani 1 1 d . . . . .
O009 O 0.7050(8) 0.2298(4) 0.5911(9) 0.0290(13) Uani 1 1 d G . . . .
H00Q H 0.813300 0.240963 0.570457 0.043 Uiso 1 1 d G U . . .
H00R H 0.717303 0.234873 0.716606 0.043 Uiso 1 1 d G U . . .
C003 C 0.4564(12) -0.0236(5) 0.3495(12) 0.0201(18) Uani 1 1 d . . . . .
H003 H 0.561053 -0.058492 0.375224 0.024 Uiso 1 1 calc R U . . .
N006 N 0.8355(9) 0.7456(3) 0.6373(10) 0.0214(13) Uani 1 1 d . . . . .
C007 C 0.2234(12) 0.4218(6) 0.2516(14) 0.018(2) Uani 1 1 d . . . . .
H007 H 0.113670 0.390533 0.214205 0.021 Uiso 1 1 calc R U . . .
N00B N 0.3888(14) 0.3809(3) 0.3054(17) 0.0178(14) Uani 1 1 d . . . . .
C00C C 0.5439(12) 0.5135(6) 0.3505(12) 0.019(2) Uani 1 1 d . . . . .
H00C H 0.656241 0.543124 0.382904 0.023 Uiso 1 1 calc R U . . .
O00A O 0.7084(8) 0.7979(4) 0.6175(9) 0.0368(14) Uani 1 1 d . . . . .
C00D C 0.3660(14) 0.6495(4) 0.3010(15) 0.0220(19) Uani 1 1 d . . . . .
H00A H 0.297742 0.668013 0.398086 0.033 Uiso 1 1 calc R U . . .
H00B H 0.303426 0.668609 0.170928 0.033 Uiso 1 1 calc R U . . .
H00D H 0.491210 0.671851 0.333415 0.033 Uiso 1 1 calc R U . . .
C005 C 0.2536(11) -0.1506(4) 0.3028(12) 0.0217(16) Uani 1 1 d . . . . .
H00E H 0.186117 -0.166944 0.172241 0.033 Uiso 1 1 calc R U . . .
H00F H 0.184225 -0.167434 0.400340 0.033 Uiso 1 1 calc R U . . .
H00G H 0.374689 -0.177224 0.331364 0.033 Uiso 1 1 calc R U . . .
C00K C 0.2785(12) -0.0574(5) 0.3098(11) 0.0175(16) Uani 1 1 d . . . . .
C00J C 0.3748(16) 0.5556(4) 0.3019(16) 0.0177(17) Uani 1 1 d . . . . .
C00G C 0.4797(11) 0.0629(5) 0.3511(11) 0.0183(15) Uani 1 1 d . . . . .
H00H H 0.600897 0.084746 0.375303 0.022 Uiso 1 1 calc R U . . .
C00H C 0.1618(11) 0.0824(5) 0.2818(12) 0.0202(17) Uani 1 1 d . . . . .
H00I H 0.059597 0.118708 0.260129 0.024 Uiso 1 1 calc R U . . .
C00I C 0.2102(12) 0.5088(6) 0.2498(12) 0.0157(18) Uani 1 1 d . . . . .
C00O C 0.0196(11) 0.5491(5) 0.1947(12) 0.0253(17) Uani 1 1 d . . . . .
H00J H -0.074629 0.506598 0.157424 0.038 Uiso 1 1 calc R U . . .
H00K H 0.015747 0.586594 0.084367 0.038 Uiso 1 1 calc R U . . .
H00L H -0.004034 0.579917 0.306917 0.038 Uiso 1 1 calc R U . . .
C00L C 0.5451(13) 0.4267(6) 0.3505(14) 0.018(2) Uani 1 1 d . . . . .
H00M H 0.660112 0.399117 0.383484 0.021 Uiso 1 1 calc R U . . .
C00E C 0.1252(10) -0.0031(5) 0.2732(11) 0.0178(15) Uani 1 1 d . . . . .
C00P C -0.0724(10) -0.0349(5) 0.2300(12) 0.0254(17) Uani 1 1 d . . . . .
H00N H -0.090933 -0.072298 0.117753 0.038 Uiso 1 1 calc R U . . .
H00O H -0.157920 0.011368 0.199870 0.038 Uiso 1 1 calc R U . . .
H00P H -0.095153 -0.064333 0.344534 0.038 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
Ag01 N002 2.131(6) . ?
Ag01 N00B 2.136(5) . ?
N002 C00G 1.339(9) . ?
N002 C00H 1.335(10) . ?
O004 N006 1.247(9) . ?
O008 N006 1.256(10) . ?
O009 H00Q 0.8500 . ?
O009 H00R 0.8499 . ?
C003 H003 0.9300 . ?
C003 C00K 1.377(11) . ?
C003 C00G 1.390(11) . ?
N006 O00A 1.232(8) . ?
C007 H007 0.9300 . ?
C007 N00B 1.350(13) . ?
C007 C00I 1.392(13) . ?
N00B C00L 1.331(13) . ?
C00C H00C 0.9300 . ?
C00C C00J 1.380(13) . ?
C00C C00L 1.386(13) . ?
C00D H00A 0.9600 . ?
C00D H00B 0.9600 . ?
C00D H00D 0.9600 . ?
C00D C00J 1.499(8) . ?
C005 H00E 0.9600 . ?
C005 H00F 0.9600 . ?
C005 H00G 0.9600 . ?
C005 C00K 1.498(10) . ?
C00K C00E 1.394(11) . ?
C00J C00I 1.392(12) . ?
C00G H00H 0.9300 . ?
C00H H00I 0.9300 . ?
C00H C00E 1.388(10) . ?
C00I C00O 1.502(11) . ?
C00O H00J 0.9600 . ?
C00O H00K 0.9600 . ?
C00O H00L 0.9600 . ?
C00L H00M 0.9300 . ?
C00E C00P 1.495(9) . ?
C00P H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N002 Ag01 N00B 170.4(4) . . ?
C00G N002 Ag01 119.1(5) . . ?
C00H N002 Ag01 123.7(5) . . ?
C00H N002 C00G 117.2(6) . . ?
H00Q O009 H00R 104.5 . . ?
C00K C003 H003 120.0 . . ?
C00K C003 C00G 120.0(7) . . ?
C00G C003 H003 120.0 . . ?
O004 N006 O008 118.5(6) . . ?
O00A N006 O004 121.8(7) . . ?
O00A N006 O008 119.7(7) . . ?
N00B C007 H007 118.6 . . ?
N00B C007 C00I 122.7(8) . . ?
C00I C007 H007 118.6 . . ?
C007 N00B Ag01 118.6(7) . . ?
C00L N00B Ag01 123.6(7) . . ?
C00L N00B C007 117.8(5) . . ?
C00J C00C H00C 120.2 . . ?
C00J C00C C00L 119.5(8) . . ?
C00L C00C H00C 120.2 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00D 109.5 . . ?
H00B C00D H00D 109.5 . . ?
C00J C00D H00A 109.5 . . ?
C00J C00D H00B 109.5 . . ?
C00J C00D H00D 109.5 . . ?
H00E C005 H00F 109.5 . . ?
H00E C005 H00G 109.5 . . ?
H00F C005 H00G 109.5 . . ?
C00K C005 H00E 109.5 . . ?
C00K C005 H00F 109.5 . . ?
C00K C005 H00G 109.5 . . ?
C003 C00K C005 119.9(7) . . ?
C003 C00K C00E 118.4(6) . . ?
C00E C00K C005 121.7(7) . . ?
C00C C00J C00D 121.5(9) . . ?
C00C C00J C00I 118.4(6) . . ?
C00I C00J C00D 120.1(9) . . ?
N002 C00G C003 122.3(7) . . ?
N002 C00G H00H 118.9 . . ?
C003 C00G H00H 118.9 . . ?
N002 C00H H00I 117.8 . . ?
N002 C00H C00E 124.4(7) . . ?
C00E C00H H00I 117.8 . . ?
C007 C00I C00O 119.2(8) . . ?
C00J C00I C007 118.6(8) . . ?
C00J C00I C00O 122.2(8) . . ?
C00I C00O H00J 109.5 . . ?
C00I C00O H00K 109.5 . . ?
C00I C00O H00L 109.5 . . ?
H00J C00O H00K 109.5 . . ?
H00J C00O H00L 109.5 . . ?
H00K C00O H00L 109.5 . . ?
N00B C00L C00C 122.9(8) . . ?
N00B C00L H00M 118.5 . . ?
C00C C00L H00M 118.5 . . ?
C00K C00E C00P 121.6(7) . . ?
C00H C00E C00K 117.7(7) . . ?
C00H C00E C00P 120.7(7) . . ?
C00E C00P H00N 109.5 . . ?
C00E C00P H00O 109.5 . . ?
C00E C00P H00P 109.5 . . ?
H00N C00P H00O 109.5 . . ?
H00N C00P H00P 109.5 . . ?
H00O C00P H00P 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
Ag01 N002 C00G C003 -179.5(6) . . . . ?
Ag01 N002 C00H C00E 178.0(6) . . . . ?
Ag01 N00B C00L C00C -175.9(7) . . . . ?
N002 C00H C00E C00K 1.3(12) . . . . ?
N002 C00H C00E C00P -179.8(8) . . . . ?
C003 C00K C00E C00H -0.8(11) . . . . ?
C003 C00K C00E C00P -179.7(7) . . . . ?
C007 N00B C00L C00C 2.1(18) . . . . ?
N00B C007 C00I C00J 1.3(15) . . . . ?
N00B C007 C00I C00O -177.9(9) . . . . ?
C00C C00J C00I C007 0.8(15) . . . . ?
C00C C00J C00I C00O -180.0(8) . . . . ?
C00D C00J C00I C007 179.8(9) . . . . ?
C00D C00J C00I C00O -1.0(14) . . . . ?
C005 C00K C00E C00H -179.6(7) . . . . ?
C005 C00K C00E C00P 1.5(11) . . . . ?
C00K C003 C00G N002 1.4(12) . . . . ?
C00J C00C C00L N00B 0.0(15) . . . . ?
C00G N002 C00H C00E -0.4(13) . . . . ?
C00G C003 C00K C005 178.4(7) . . . . ?
C00G C003 C00K C00E -0.4(11) . . . . ?
C00H N002 C00G C003 -1.0(12) . . . . ?
C00I C007 N00B Ag01 175.4(7) . . . . ?
C00I C007 N00B C00L -2.7(18) . . . . ?
C00L C00C C00J C00D 179.6(9) . . . . ?
C00L C00C C00J C00I -1.5(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(5)
2 0.43(4)
3 0.00(2)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_Ag-3Brpy21
_database_code_depnum_ccdc_archive 'CCDC 2486324'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 Ag Br2 N2, N O3'
_chemical_formula_sum            'C10 H8 Ag Br2 N3 O3'
_chemical_formula_weight         485.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.562(2)
_cell_length_b                   14.966(2)
_cell_length_c                   7.0426(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.938(5)
_cell_angle_gamma                90
_cell_volume                     1408.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7055
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.964
_cell_measurement_theta_min      2.722
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.112
_exptl_absorpt_correction_T_max  0.7334
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7614.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1416
_reflns_number_total             1771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+4.5690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C00A(H00A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.500000 0.57680(2) 0.250000 0.02396(10) Uani 1 2 d S T P . .
Br02 Br 0.86244(3) 0.58467(2) 0.85009(5) 0.03278(11) Uani 1 1 d . . . . .
N003 N 0.65902(19) 0.61107(17) 0.3509(4) 0.0216(5) Uani 1 1 d . . . . .
O004 O 0.4510(2) 0.4144(2) 0.1149(4) 0.0522(8) Uani 1 1 d . . . . .
N005 N 0.500000 0.3706(3) 0.250000 0.0348(11) Uani 1 2 d S T P . .
C006 C 0.8557(3) 0.6658(2) 0.4825(5) 0.0229(6) Uani 1 1 d . . . . .
H006 H 0.922448 0.684663 0.528311 0.028 Uiso 1 1 calc R U . . .
C007 C 0.8073(2) 0.6861(2) 0.2977(5) 0.0247(7) Uani 1 1 d . . . . .
H007 H 0.840849 0.719222 0.212992 0.030 Uiso 1 1 calc R U . . .
C008 C 0.7052(2) 0.59019(19) 0.5286(4) 0.0207(6) Uani 1 1 d . . . . .
H008 H 0.670396 0.556248 0.609974 0.025 Uiso 1 1 calc R U . . .
C009 C 0.8026(2) 0.6169(2) 0.5969(4) 0.0204(6) Uani 1 1 d . . . . .
C00A C 0.7103(2) 0.6579(2) 0.2378(5) 0.0237(7) Uani 1 1 d . . . . .
H00A H 0.678162 0.672271 0.110643 0.028 Uiso 1 1 calc R U . . .
O00B O 0.500000 0.2903(3) 0.250000 0.123(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 N003 2.211(3) 2_655 ?
Ag01 N003 2.211(3) . ?
Br02 C009 1.890(3) . ?
N003 C008 1.337(4) . ?
N003 C00A 1.342(4) . ?
O004 N005 1.248(3) . ?
N005 O00B 1.202(5) . ?
C006 H006 0.9500 . ?
C006 C007 1.387(5) . ?
C006 C009 1.380(4) . ?
C007 H007 0.9500 . ?
C007 C00A 1.377(5) . ?
C008 H008 0.9500 . ?
C008 C009 1.384(4) . ?
C00A H00A 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
N003 Ag01 N003 153.18(13) 2_655 . ?
C008 N003 Ag01 121.3(2) . . ?
C008 N003 C00A 118.1(3) . . ?
C00A N003 Ag01 120.4(2) . . ?
O004 N005 O004 116.7(4) 2_655 . ?
O00B N005 O004 121.6(2) . 2_655 ?
O00B N005 O004 121.6(2) . . ?
C007 C006 H006 121.5 . . ?
C009 C006 H006 121.5 . . ?
C009 C006 C007 117.0(3) . . ?
C006 C007 H007 120.2 . . ?
C00A C007 C006 119.6(3) . . ?
C00A C007 H007 120.2 . . ?
N003 C008 H008 119.2 . . ?
N003 C008 C009 121.5(3) . . ?
C009 C008 H008 119.2 . . ?
C006 C009 Br02 120.3(2) . . ?
C006 C009 C008 120.9(3) . . ?
C008 C009 Br02 118.9(2) . . ?
N003 C00A C007 122.9(3) . . ?
N003 C00A H00A 118.5 . . ?
C007 C00A H00A 118.5 . . ?

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
Ag01 N003 C008 C009 -175.5(2) . . . . ?
Ag01 N003 C00A C007 175.7(2) . . . . ?
N003 C008 C009 Br02 180.0(2) . . . . ?
N003 C008 C009 C006 -0.4(5) . . . . ?
C006 C007 C00A N003 0.1(5) . . . . ?
C007 C006 C009 Br02 179.3(2) . . . . ?
C007 C006 C009 C008 -0.3(4) . . . . ?
C008 N003 C00A C007 -0.8(5) . . . . ?
C009 C006 C007 C00A 0.5(4) . . . . ?
C00A N003 C008 C009 1.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT213_Ag-3Brpy21          
;
PROBLEM: Atom O00B            has ADP max/min Ratio .....        4.5 prolat
RESPONSE:This is part of the Nitrate ion and may indicate possible disorder
which we were unable to refine.
;
_vrf_PLAT242_Ag-3Brpy21          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       N005 Check 
RESPONSE: This is part of the Nitrate ion and may indicate possible disorder
which we were unable to refine.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_Ag-3Brpy-41
_database_code_depnum_ccdc_archive 'CCDC 2486329'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Ag Br3 N3, N O3'
_chemical_formula_sum            'C15 H12 Ag Br3 N4 O3'
_chemical_formula_weight         643.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3925(10)
_cell_length_b                   8.9234(12)
_cell_length_c                   14.7986(18)
_cell_angle_alpha                80.079(4)
_cell_angle_beta                 82.414(4)
_cell_angle_gamma                82.005(4)
_cell_volume                     946.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.186
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.421
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7538.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47576
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4070
_reflns_number_total             4728
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²+1.4673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.26048(3) 0.43754(2) 0.78086(2) 0.01885(5) Uani 1 1 d . . . . .
Br02 Br -0.31010(4) 0.85327(3) 0.96972(2) 0.02489(7) Uani 1 1 d . . . . .
Br03 Br 0.70766(4) 0.82522(3) 0.48706(2) 0.02470(7) Uani 1 1 d . . . . .
Br04 Br -0.10426(4) -0.06061(3) 0.68694(2) 0.02683(7) Uani 1 1 d . . . . .
O005 O 0.8771(3) 0.4815(2) 0.73719(14) 0.0233(4) Uani 1 1 d . . . . .
O006 O 0.6149(3) 0.5636(2) 0.80620(14) 0.0304(5) Uani 1 1 d . . . . .
O007 O 0.6552(3) 0.3403(2) 0.76269(15) 0.0317(5) Uani 1 1 d . . . . .
N008 N 0.1600(3) 0.5794(2) 0.89477(14) 0.0150(4) Uani 1 1 d . . . . .
N009 N 0.2527(3) 0.1881(2) 0.77162(14) 0.0151(4) Uani 1 1 d . . . . .
N00A N 0.3051(3) 0.5779(2) 0.63089(15) 0.0172(4) Uani 1 1 d . . . . .
N00B N 0.7153(3) 0.4613(3) 0.76911(14) 0.0167(4) Uani 1 1 d . . . . .
C00C C 0.4015(4) -0.0696(3) 0.77781(18) 0.0167(5) Uani 1 1 d . . . . .
H00C H 0.506221 -0.141277 0.790437 0.020 Uiso 1 1 calc R U . . .
C00D C -0.0664(3) 0.7530(3) 0.96426(17) 0.0160(5) Uani 1 1 d . . . . .
C00E C 0.1044(3) 0.1434(3) 0.74448(17) 0.0153(5) Uani 1 1 d . . . . .
H00E H -0.000158 0.216189 0.733625 0.018 Uiso 1 1 calc R U . . .
C00F C -0.0111(3) 0.6528(3) 0.90156(17) 0.0139(5) Uani 1 1 d . . . . .
H00F H -0.095870 0.635708 0.862533 0.017 Uiso 1 1 calc R U . . .
C00G C 0.3986(4) 0.0826(3) 0.78735(17) 0.0168(5) Uani 1 1 d . . . . .
H00G H 0.504150 0.113721 0.805773 0.020 Uiso 1 1 calc R U . . .
C00H C 0.2495(4) -0.1156(3) 0.74960(17) 0.0164(5) Uani 1 1 d . . . . .
H00H H 0.247175 -0.219066 0.742493 0.020 Uiso 1 1 calc R U . . .
C00I C 0.1014(4) -0.0064(3) 0.73211(17) 0.0158(5) Uani 1 1 d . . . . .
C00J C 0.4560(4) 0.6481(3) 0.60438(17) 0.0167(5) Uani 1 1 d . . . . .
H00J H 0.540045 0.646088 0.648015 0.020 Uiso 1 1 calc R U . . .
C00K C 0.4938(3) 0.7235(3) 0.51547(18) 0.0159(5) Uani 1 1 d . . . . .
C00L C 0.0530(4) 0.7804(3) 1.02233(17) 0.0177(5) Uani 1 1 d . . . . .
H00L H 0.015687 0.849467 1.065341 0.021 Uiso 1 1 calc R U . . .
C00M C 0.2774(4) 0.6050(3) 0.95117(17) 0.0167(5) Uani 1 1 d . . . . .
H00M H 0.398845 0.553348 0.946627 0.020 Uiso 1 1 calc R U . . .
C00N C 0.3775(4) 0.7253(3) 0.44954(18) 0.0207(6) Uani 1 1 d . . . . .
H00N H 0.403589 0.774244 0.387797 0.025 Uiso 1 1 calc R U . . .
C00O C 0.2287(4) 0.7035(3) 1.01548(17) 0.0181(5) Uani 1 1 d . . . . .
H00O H 0.315087 0.718108 1.054423 0.022 Uiso 1 1 calc R U . . .
C00P C 0.2209(4) 0.6526(3) 0.47721(19) 0.0231(6) Uani 1 1 d . . . . .
H00P H 0.136622 0.650916 0.434276 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.1881(4) 0.5824(3) 0.56782(19) 0.0202(6) Uani 1 1 d . . . . .
H00Q H 0.078560 0.535506 0.586241 0.024 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
Ag01 N008 2.267(2) . ?
Ag01 N009 2.263(2) . ?
Ag01 N00A 2.359(2) . ?
Br02 C00D 1.895(3) . ?
Br03 C00K 1.895(3) . ?
Br04 C00I 1.892(3) . ?
O005 N00B 1.252(3) . ?
O006 N00B 1.250(3) . ?
O007 N00B 1.246(3) . ?
N008 C00F 1.341(3) . ?
N008 C00M 1.347(3) . ?
N009 C00E 1.347(3) . ?
N009 C00G 1.346(3) . ?
N00A C00J 1.336(3) . ?
N00A C00Q 1.346(3) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.386(4) . ?
C00C C00H 1.384(4) . ?
C00D C00F 1.383(4) . ?
C00D C00L 1.382(4) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.384(4) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00I 1.380(4) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.383(4) . ?
C00K C00N 1.380(4) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.382(4) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.385(4) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.386(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.384(4) . ?
C00Q H00Q 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
N008 Ag01 N00A 115.48(7) . . ?
N009 Ag01 N008 132.44(7) . . ?
N009 Ag01 N00A 109.52(8) . . ?
C00F N008 Ag01 121.07(17) . . ?
C00F N008 C00M 118.2(2) . . ?
C00M N008 Ag01 120.31(17) . . ?
C00E N009 Ag01 120.22(16) . . ?
C00G N009 Ag01 121.42(17) . . ?
C00G N009 C00E 118.2(2) . . ?
C00J N00A Ag01 120.04(17) . . ?
C00J N00A C00Q 117.8(2) . . ?
C00Q N00A Ag01 122.03(17) . . ?
O006 N00B O005 119.6(2) . . ?
O007 N00B O005 119.8(2) . . ?
O007 N00B O006 120.6(2) . . ?
C00G C00C H00C 120.5 . . ?
C00H C00C H00C 120.5 . . ?
C00H C00C C00G 119.0(2) . . ?
C00F C00D Br02 118.93(19) . . ?
C00L C00D Br02 120.1(2) . . ?
C00L C00D C00F 121.0(2) . . ?
N009 C00E H00E 119.3 . . ?
N009 C00E C00I 121.3(2) . . ?
C00I C00E H00E 119.3 . . ?
N008 C00F C00D 121.3(2) . . ?
N008 C00F H00F 119.4 . . ?
C00D C00F H00F 119.4 . . ?
N009 C00G C00C 122.8(2) . . ?
N009 C00G H00G 118.6 . . ?
C00C C00G H00G 118.6 . . ?
C00C C00H H00H 121.0 . . ?
C00I C00H C00C 117.9(2) . . ?
C00I C00H H00H 121.0 . . ?
C00E C00I Br04 119.65(19) . . ?
C00H C00I Br04 119.65(19) . . ?
C00H C00I C00E 120.7(2) . . ?
N00A C00J H00J 118.9 . . ?
N00A C00J C00K 122.1(2) . . ?
C00K C00J H00J 118.9 . . ?
C00J C00K Br03 118.37(19) . . ?
C00N C00K Br03 121.1(2) . . ?
C00N C00K C00J 120.6(2) . . ?
C00D C00L H00L 121.3 . . ?
C00O C00L C00D 117.5(2) . . ?
C00O C00L H00L 121.3 . . ?
N008 C00M H00M 118.6 . . ?
N008 C00M C00O 122.8(2) . . ?
C00O C00M H00M 118.6 . . ?
C00K C00N H00N 121.4 . . ?
C00K C00N C00P 117.2(2) . . ?
C00P C00N H00N 121.4 . . ?
C00L C00O C00M 119.2(2) . . ?
C00L C00O H00O 120.4 . . ?
C00M C00O H00O 120.4 . . ?
C00N C00P H00P 120.2 . . ?
C00Q C00P C00N 119.6(3) . . ?
C00Q C00P H00P 120.2 . . ?
N00A C00Q C00P 122.7(3) . . ?
N00A C00Q H00Q 118.6 . . ?
C00P C00Q H00Q 118.6 . . ?

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
Ag01 N008 C00F C00D -172.65(18) . . . . ?
Ag01 N008 C00M C00O 173.06(19) . . . . ?
Ag01 N009 C00E C00I 175.46(18) . . . . ?
Ag01 N009 C00G C00C -176.73(19) . . . . ?
Ag01 N00A C00J C00K 175.85(19) . . . . ?
Ag01 N00A C00Q C00P -174.0(2) . . . . ?
Br02 C00D C00F N008 179.80(18) . . . . ?
Br02 C00D C00L C00O 179.74(19) . . . . ?
Br03 C00K C00N C00P -177.7(2) . . . . ?
N008 C00M C00O C00L -0.5(4) . . . . ?
N009 C00E C00I Br04 -176.27(18) . . . . ?
N009 C00E C00I C00H 1.6(4) . . . . ?
N00A C00J C00K Br03 177.75(19) . . . . ?
N00A C00J C00K C00N -1.8(4) . . . . ?
C00C C00H C00I Br04 176.56(19) . . . . ?
C00C C00H C00I C00E -1.4(4) . . . . ?
C00D C00L C00O C00M 0.6(4) . . . . ?
C00E N009 C00G C00C -0.7(4) . . . . ?
C00F N008 C00M C00O 0.0(4) . . . . ?
C00F C00D C00L C00O -0.3(4) . . . . ?
C00G N009 C00E C00I -0.6(4) . . . . ?
C00G C00C C00H C00I 0.1(4) . . . . ?
C00H C00C C00G N009 1.0(4) . . . . ?
C00J N00A C00Q C00P 1.8(4) . . . . ?
C00J C00K C00N C00P 1.8(4) . . . . ?
C00K C00N C00P C00Q -0.1(4) . . . . ?
C00L C00D C00F N008 -0.2(4) . . . . ?
C00M N008 C00F C00D 0.3(4) . . . . ?
C00N C00P C00Q N00A -1.7(4) . . . . ?
C00Q N00A C00J C00K 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Ag-3Clpy
_database_code_depnum_ccdc_archive 'CCDC 2486325'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Ag Cl3 N3, N O3'
_chemical_formula_sum            'C15 H12 Ag Cl3 N4 O3'
_chemical_formula_weight         510.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1676(9)
_cell_length_b                   8.8598(12)
_cell_length_c                   14.8779(18)
_cell_angle_alpha                79.038(4)
_cell_angle_beta                 83.220(4)
_cell_angle_gamma                83.300(4)
_cell_volume                     916.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.427
_cell_measurement_theta_min      2.353
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.9293.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slates
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.436
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4143
_reflns_number_total             4598
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²+0.7883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C4C(H4C), C2C(H2C), C5C(H5C), C2B(H2B), C4A(H4A),
 C6A(H6A), C6C(H6C), C4B(H4B), C6B(H6B), C5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25702(2) 0.45351(2) 0.78523(2) 0.01764(4) Uani 1 1 d . . . . .
Cl1C Cl -0.30768(7) 0.85582(6) 0.96734(4) 0.02828(11) Uani 1 1 d . . . . .
Cl1A Cl -0.12351(7) -0.03001(6) 0.68804(4) 0.03197(12) Uani 1 1 d . . . . .
Cl1B Cl 0.71467(8) 0.83104(7) 0.48676(4) 0.03399(12) Uani 1 1 d . . . . .
O3 O 0.87100(18) 0.50838(15) 0.73485(9) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.60363(19) 0.56852(17) 0.81070(9) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.6519(2) 0.35223(16) 0.75934(10) 0.0272(3) Uani 1 1 d . . . . .
N1C N 0.1513(2) 0.59248(17) 0.89791(10) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.7093(2) 0.47583(18) 0.76832(10) 0.0167(3) Uani 1 1 d . . . . .
N1A N 0.2417(2) 0.20342(17) 0.77149(10) 0.0165(3) Uani 1 1 d . . . . .
N1B N 0.3115(2) 0.59647(18) 0.63345(10) 0.0181(3) Uani 1 1 d . . . . .
C2A C 0.0881(3) 0.1637(2) 0.74153(12) 0.0174(3) Uani 1 1 d . . . . .
H2A H -0.014705 0.239766 0.728516 0.021 Uiso 1 1 calc R U . . .
C3C C -0.0795(2) 0.7643(2) 0.96499(12) 0.0169(3) Uani 1 1 d . . . . .
C5A C 0.3804(3) -0.0574(2) 0.77936(13) 0.0201(4) Uani 1 1 d . . . . .
H5A H 0.484296 -0.131884 0.793335 0.024 Uiso 1 1 calc R U . . .
C4C C 0.0429(3) 0.7906(2) 1.02400(12) 0.0190(4) Uani 1 1 d . . . . .
H4C H 0.005193 0.858512 1.066566 0.023 Uiso 1 1 calc R U . . .
C2C C -0.0240(2) 0.6657(2) 0.90283(12) 0.0161(3) Uani 1 1 d . . . . .
H2C H -0.111100 0.649439 0.862990 0.019 Uiso 1 1 calc R U . . .
C3A C 0.0761(3) 0.0142(2) 0.72920(12) 0.0185(4) Uani 1 1 d . . . . .
C5C C 0.2227(3) 0.7144(2) 1.01889(12) 0.0191(4) Uani 1 1 d . . . . .
H5C H 0.311417 0.728489 1.058525 0.023 Uiso 1 1 calc R U . . .
C2B C 0.4651(3) 0.6728(2) 0.60635(12) 0.0190(4) Uani 1 1 d . . . . .
H2B H 0.543225 0.685264 0.651229 0.023 Uiso 1 1 calc R U . . .
C4A C 0.2229(3) -0.0990(2) 0.74788(12) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.216032 -0.201803 0.739441 0.022 Uiso 1 1 calc R U . . .
C6A C 0.3850(3) 0.0936(2) 0.79024(12) 0.0182(4) Uani 1 1 d . . . . .
H6A H 0.493790 0.121009 0.811835 0.022 Uiso 1 1 calc R U . . .
C6C C 0.2717(3) 0.6174(2) 0.95521(12) 0.0179(4) Uani 1 1 d . . . . .
H6C H 0.395739 0.566218 0.951880 0.021 Uiso 1 1 calc R U . . .
C4B C 0.4039(3) 0.7168(2) 0.44787(13) 0.0242(4) Uani 1 1 d . . . . .
H4B H 0.436992 0.756347 0.384752 0.029 Uiso 1 1 calc R U . . .
C3B C 0.5131(3) 0.7338(2) 0.51515(13) 0.0198(4) Uani 1 1 d . . . . .
C6B C 0.2021(3) 0.5828(2) 0.56889(13) 0.0234(4) Uani 1 1 d . . . . .
H6B H 0.090711 0.531854 0.587503 0.028 Uiso 1 1 calc R U . . .
C5B C 0.2443(3) 0.6396(3) 0.47635(14) 0.0275(4) Uani 1 1 d . . . . .
H5B H 0.164137 0.625668 0.432662 0.033 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 N1C 2.2734(14) . ?
Ag1 N1A 2.2798(15) . ?
Ag1 N1B 2.3823(15) . ?
Cl1C C3C 1.7382(18) . ?
Cl1A C3A 1.7336(19) . ?
Cl1B C3B 1.7365(19) . ?
O3 N2 1.2495(19) . ?
O2 N2 1.2589(19) . ?
O1 N2 1.249(2) . ?
N1C C2C 1.346(2) . ?
N1C C6C 1.346(2) . ?
N1A C2A 1.342(2) . ?
N1A C6A 1.345(2) . ?
N1B C2B 1.340(2) . ?
N1B C6B 1.340(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.385(3) . ?
C3C C4C 1.379(3) . ?
C3C C2C 1.384(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.385(3) . ?
C5A C6A 1.383(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.384(3) . ?
C2C H2C 0.9500 . ?
C3A C4A 1.381(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.386(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.381(3) . ?
C4A H4A 0.9500 . ?
C6A H6A 0.9500 . ?
C6C H6C 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.381(3) . ?
C4B C5B 1.384(3) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.383(3) . ?
C5B H5B 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
N1C Ag1 N1A 133.46(5) . . ?
N1C Ag1 N1B 116.58(5) . . ?
N1A Ag1 N1B 106.94(5) . . ?
C2C N1C Ag1 121.64(12) . . ?
C6C N1C Ag1 119.70(12) . . ?
C6C N1C C2C 118.24(15) . . ?
O3 N2 O2 119.81(15) . . ?
O1 N2 O3 120.23(15) . . ?
O1 N2 O2 119.95(15) . . ?
C2A N1A Ag1 119.66(12) . . ?
C2A N1A C6A 118.33(15) . . ?
C6A N1A Ag1 121.98(12) . . ?
C2B N1B Ag1 121.97(12) . . ?
C6B N1B Ag1 119.52(12) . . ?
C6B N1B C2B 117.76(16) . . ?
N1A C2A H2A 119.3 . . ?
N1A C2A C3A 121.41(17) . . ?
C3A C2A H2A 119.3 . . ?
C4C C3C Cl1C 120.19(14) . . ?
C4C C3C C2C 121.12(16) . . ?
C2C C3C Cl1C 118.69(14) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C6A C5A C4A 119.33(17) . . ?
C3C C4C H4C 121.2 . . ?
C3C C4C C5C 117.52(16) . . ?
C5C C4C H4C 121.2 . . ?
N1C C2C C3C 121.08(16) . . ?
N1C C2C H2C 119.5 . . ?
C3C C2C H2C 119.5 . . ?
C2A C3A Cl1A 119.55(14) . . ?
C4A C3A Cl1A 119.79(14) . . ?
C4A C3A C2A 120.65(17) . . ?
C4C C5C H5C 120.4 . . ?
C4C C5C C6C 119.16(17) . . ?
C6C C5C H5C 120.4 . . ?
N1B C2B H2B 119.0 . . ?
N1B C2B C3B 121.96(17) . . ?
C3B C2B H2B 119.0 . . ?
C5A C4A H4A 121.2 . . ?
C3A C4A C5A 117.60(16) . . ?
C3A C4A H4A 121.2 . . ?
N1A C6A C5A 122.67(17) . . ?
N1A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N1C C6C C5C 122.87(17) . . ?
N1C C6C H6C 118.6 . . ?
C5C C6C H6C 118.6 . . ?
C3B C4B H4B 121.4 . . ?
C3B C4B C5B 117.13(18) . . ?
C5B C4B H4B 121.4 . . ?
C2B C3B Cl1B 118.60(15) . . ?
C2B C3B C4B 120.67(18) . . ?
C4B C3B Cl1B 120.73(15) . . ?
N1B C6B H6B 118.5 . . ?
N1B C6B C5B 122.92(18) . . ?
C5B C6B H6B 118.5 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.53(18) . . ?
C6B C5B H5B 120.2 . . ?

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 N1C C2C C3C -172.43(13) . . . . ?
Ag1 N1C C6C C5C 172.87(14) . . . . ?
Ag1 N1A C2A C3A 177.72(13) . . . . ?
Ag1 N1A C6A C5A -177.82(13) . . . . ?
Ag1 N1B C2B C3B 168.99(13) . . . . ?
Ag1 N1B C6B C5B -168.33(16) . . . . ?
Cl1C C3C C4C C5C 180.00(14) . . . . ?
Cl1C C3C C2C N1C 179.71(13) . . . . ?
Cl1A C3A C4A C5A 179.08(13) . . . . ?
N1A C2A C3A Cl1A -178.64(13) . . . . ?
N1A C2A C3A C4A 0.3(3) . . . . ?
N1B C2B C3B Cl1B 179.92(14) . . . . ?
N1B C2B C3B C4B -0.6(3) . . . . ?
N1B C6B C5B C4B -1.2(3) . . . . ?
C2A N1A C6A C5A 0.4(3) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3C C4C C5C C6C 0.5(3) . . . . ?
C4C C3C C2C N1C -0.1(3) . . . . ?
C4C C5C C6C N1C -0.5(3) . . . . ?
C2C N1C C6C C5C 0.2(3) . . . . ?
C2C C3C C4C C5C -0.2(3) . . . . ?
C2B N1B C6B C5B 2.0(3) . . . . ?
C4A C5A C6A N1A 0.0(3) . . . . ?
C6A N1A C2A C3A -0.5(3) . . . . ?
C6A C5A C4A C3A -0.3(3) . . . . ?
C6C N1C C2C C3C 0.1(3) . . . . ?
C3B C4B C5B C6B -0.5(3) . . . . ?
C6B N1B C2B C3B -1.1(3) . . . . ?
C5B C4B C3B Cl1B -179.17(16) . . . . ?
C5B C4B C3B C2B 1.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


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

data_Ag-26Lut
_database_code_depnum_ccdc_archive 'CCDC 2486326'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 Ag N2, N O3'
_chemical_formula_sum            'C14 H18 Ag N3 O3'
_chemical_formula_weight         384.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2271(7)
_cell_length_b                   13.9947(12)
_cell_length_c                   13.1526(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.875(3)
_cell_angle_gamma                90
_cell_volume                     1510.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8723
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.069
_cell_measurement_theta_min      2.837
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.7147
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51342
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2735
_reflns_number_total             3763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+1.4543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C5A(H5A), C5B(H5B)
2.b Idealised Me refined as rotating group:
 C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,
 H8BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.56319(3) 0.86529(2) 0.70486(2) 0.01570(8) Uani 1 1 d . . . . .
O1 O 0.4425(3) 0.69178(18) 0.66565(18) 0.0279(6) Uani 1 1 d . . . . .
O2 O 0.5529(4) 0.55871(19) 0.7161(2) 0.0553(9) Uani 1 1 d . . . . .
O3 O 0.6817(3) 0.69172(18) 0.74522(19) 0.0298(6) Uani 1 1 d . . . . .
N1A N 0.4981(3) 0.87738(18) 0.86196(19) 0.0157(6) Uani 1 1 d . . . . .
N1B N 0.6238(3) 0.87822(18) 0.54658(19) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.5586(4) 0.6465(2) 0.7088(2) 0.0231(6) Uani 1 1 d . . . . .
C2A C 0.6157(4) 0.8766(2) 0.9387(2) 0.0184(7) Uani 1 1 d . . . . .
C2B C 0.5058(4) 0.8773(2) 0.4707(2) 0.0162(7) Uani 1 1 d . . . . .
C3A C 0.5762(4) 0.8774(2) 1.0399(2) 0.0230(8) Uani 1 1 d . . . . .
H3A H 0.660038 0.877017 1.093230 0.028 Uiso 1 1 calc R U . . .
C3B C 0.5418(4) 0.8789(2) 0.3691(2) 0.0205(7) Uani 1 1 d . . . . .
H3B H 0.456782 0.879734 0.316540 0.025 Uiso 1 1 calc R U . . .
C4A C 0.4154(4) 0.8788(2) 1.0624(3) 0.0259(8) Uani 1 1 d . . . . .
H4A H 0.386521 0.880123 1.131122 0.031 Uiso 1 1 calc R U . . .
C4B C 0.7032(4) 0.8794(2) 0.3454(2) 0.0234(8) Uani 1 1 d . . . . .
H4B H 0.730413 0.880462 0.276400 0.028 Uiso 1 1 calc R U . . .
C5A C 0.2961(4) 0.8782(2) 0.9826(3) 0.0225(8) Uani 1 1 d . . . . .
H5A H 0.184374 0.879071 0.996577 0.027 Uiso 1 1 calc R U . . .
C5B C 0.8241(4) 0.8782(2) 0.4235(2) 0.0211(8) Uani 1 1 d . . . . .
H5B H 0.935431 0.877624 0.408516 0.025 Uiso 1 1 calc R U . . .
C6A C 0.3381(4) 0.8765(2) 0.8850(2) 0.0140(7) Uani 1 1 d . . . . .
C6B C 0.7823(4) 0.8778(2) 0.5238(2) 0.0180(7) Uani 1 1 d . . . . .
C7A C 0.7899(4) 0.8763(2) 0.9104(3) 0.0232(8) Uani 1 1 d . . . . .
H7AA H 0.810008 0.819044 0.870331 0.035 Uiso 1 1 calc R U . . .
H7AB H 0.862807 0.876437 0.972511 0.035 Uiso 1 1 calc R U . . .
H7AC H 0.810316 0.933397 0.870001 0.035 Uiso 1 1 calc R U . . .
C7B C 0.3326(4) 0.8752(2) 0.5004(2) 0.0192(7) Uani 1 1 d . . . . .
H7BA H 0.312464 0.815011 0.535532 0.029 Uiso 1 1 calc R U . . .
H7BB H 0.258450 0.880139 0.439089 0.029 Uiso 1 1 calc R U . . .
H7BC H 0.314014 0.928953 0.545862 0.029 Uiso 1 1 calc R U . . .
C8A C 0.2167(4) 0.8762(3) 0.7956(2) 0.0236(8) Uani 1 1 d . . . . .
H8AA H 0.228753 0.934669 0.755689 0.035 Uiso 1 1 calc R U . . .
H8AB H 0.106417 0.873484 0.819347 0.035 Uiso 1 1 calc R U . . .
H8AC H 0.235001 0.820412 0.752836 0.035 Uiso 1 1 calc R U . . .
C8B C 0.9069(4) 0.8775(3) 0.6128(2) 0.0244(8) Uani 1 1 d . . . . .
H8BA H 0.896836 0.936302 0.652330 0.037 Uiso 1 1 calc R U . . .
H8BB H 1.016372 0.873908 0.587870 0.037 Uiso 1 1 calc R U . . .
H8BC H 0.888838 0.822114 0.656185 0.037 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 N1A 2.176(2) . ?
Ag1 N1B 2.181(2) . ?
O1 N3 1.250(4) . ?
O2 N3 1.233(3) . ?
O3 N3 1.261(4) . ?
N1A C2A 1.351(4) . ?
N1A C6A 1.370(4) . ?
N1B C2B 1.345(4) . ?
N1B C6B 1.358(4) . ?
C2A C3A 1.390(4) . ?
C2A C7A 1.505(4) . ?
C2B C3B 1.388(4) . ?
C2B C7B 1.503(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.376(5) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.384(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.388(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.380(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.351(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.385(4) . ?
C6A C8A 1.491(4) . ?
C6B C8B 1.503(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 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
N1A Ag1 N1B 170.72(9) . . ?
C2A N1A Ag1 120.0(2) . . ?
C2A N1A C6A 119.0(3) . . ?
C6A N1A Ag1 120.7(2) . . ?
C2B N1B Ag1 120.5(2) . . ?
C2B N1B C6B 119.5(3) . . ?
C6B N1B Ag1 119.7(2) . . ?
O1 N3 O3 119.2(3) . . ?
O2 N3 O1 120.5(3) . . ?
O2 N3 O3 120.3(3) . . ?
N1A C2A C3A 120.9(3) . . ?
N1A C2A C7A 117.5(3) . . ?
C3A C2A C7A 121.6(3) . . ?
N1B C2B C3B 121.6(3) . . ?
N1B C2B C7B 117.2(3) . . ?
C3B C2B C7B 121.2(3) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.7(3) . . ?
C4A C3A H3A 120.1 . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B C2B 119.1(3) . . ?
C4B C3B H3B 120.4 . . ?
C3A C4A H4A 120.7 . . ?
C3A C4A C5A 118.6(3) . . ?
C5A C4A H4A 120.7 . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B C3B 119.1(3) . . ?
C5B C4B H4B 120.4 . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A C4A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.7(3) . . ?
C6B C5B H5B 120.1 . . ?
N1A C6A C8A 115.3(3) . . ?
C5A C6A N1A 121.4(3) . . ?
C5A C6A C8A 123.3(3) . . ?
N1B C6B C5B 120.9(3) . . ?
N1B C6B C8B 116.3(3) . . ?
C5B C6B C8B 122.8(3) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6B C8B H8BA 109.5 . . ?
C6B C8B H8BB 109.5 . . ?
C6B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 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
Ag1 N1A C2A C3A -175.4(2) . . . . ?
Ag1 N1A C2A C7A 5.5(4) . . . . ?
Ag1 N1A C6A C5A 176.0(2) . . . . ?
Ag1 N1A C6A C8A -5.6(3) . . . . ?
Ag1 N1B C2B C3B -175.6(2) . . . . ?
Ag1 N1B C2B C7B 4.9(4) . . . . ?
Ag1 N1B C6B C5B 174.8(2) . . . . ?
Ag1 N1B C6B C8B -5.6(4) . . . . ?
N1A C2A C3A C4A 0.2(5) . . . . ?
N1B C2B C3B C4B 1.5(5) . . . . ?
C2A N1A C6A C5A 2.3(4) . . . . ?
C2A N1A C6A C8A -179.3(3) . . . . ?
C2A C3A C4A C5A 0.7(5) . . . . ?
C2B N1B C6B C5B 1.2(4) . . . . ?
C2B N1B C6B C8B -179.2(3) . . . . ?
C2B C3B C4B C5B 0.0(5) . . . . ?
C3A C4A C5A C6A -0.1(5) . . . . ?
C3B C4B C5B C6B -0.8(5) . . . . ?
C4A C5A C6A N1A -1.5(5) . . . . ?
C4A C5A C6A C8A -179.7(3) . . . . ?
C4B C5B C6B N1B 0.2(5) . . . . ?
C4B C5B C6B C8B -179.4(3) . . . . ?
C6A N1A C2A C3A -1.7(5) . . . . ?
C6A N1A C2A C7A 179.2(3) . . . . ?
C6B N1B C2B C3B -2.0(4) . . . . ?
C6B N1B C2B C7B 178.4(3) . . . . ?
C7A C2A C3A C4A 179.2(3) . . . . ?
C7B C2B C3B C4B -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_Ag-23Lut
_database_code_depnum_ccdc_archive 'CCDC 2486327'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 Ag N2, N O3'
_chemical_formula_sum            'C14 H18 Ag N3 O3'
_chemical_formula_weight         384.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.8316(10)
_cell_length_b                   14.5509(13)
_cell_length_c                   10.4516(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1495.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.392
_cell_measurement_theta_min      3.171
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49041
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         3.171
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1590
_reflns_number_total             1862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+1.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C5A(H5A), C4A(H4A)
2.b Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.51555(2) 0.250000 0.01578(6) Uani 1 2 d S T P . .
O1 O 0.58337(11) 0.69464(8) 0.31801(10) 0.0219(2) Uani 1 1 d . . . . .
N1A N 0.35340(12) 0.50671(8) 0.40292(12) 0.0153(2) Uani 1 1 d . . . . .
O2 O 0.500000 0.82391(10) 0.250000 0.0216(3) Uani 1 2 d S T P . .
N2 N 0.500000 0.73829(12) 0.250000 0.0146(3) Uani 1 2 d S T P . .
C3A C 0.18593(14) 0.43137(10) 0.53335(13) 0.0145(3) Uani 1 1 d . . . . .
C6A C 0.32064(16) 0.58734(10) 0.45985(15) 0.0187(3) Uani 1 1 d . . . . .
H6A H 0.367754 0.641370 0.434554 0.022 Uiso 1 1 calc R U . . .
C2A C 0.28832(14) 0.42952(10) 0.43967(13) 0.0138(3) Uani 1 1 d . . . . .
C5A C 0.22230(16) 0.59431(10) 0.55251(15) 0.0194(3) Uani 1 1 d . . . . .
H5A H 0.201393 0.651913 0.590514 0.023 Uiso 1 1 calc R U . . .
C4A C 0.15416(15) 0.51507(10) 0.58928(15) 0.0173(3) Uani 1 1 d . . . . .
H4A H 0.085445 0.518193 0.653040 0.021 Uiso 1 1 calc R U . . .
C8A C 0.11209(15) 0.34507(10) 0.57181(14) 0.0189(3) Uani 1 1 d . . . . .
H8AA H 0.070658 0.316933 0.496062 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.040958 0.360249 0.634004 0.028 Uiso 1 1 calc R U . . .
H8AC H 0.176587 0.301848 0.610408 0.028 Uiso 1 1 calc R U . . .
C7A C 0.32923(15) 0.34100(10) 0.37748(14) 0.0180(3) Uani 1 1 d . . . . .
H7AA H 0.251604 0.315516 0.330571 0.027 Uiso 1 1 calc R U . . .
H7AB H 0.358460 0.297229 0.443236 0.027 Uiso 1 1 calc R U . . .
H7AC H 0.404405 0.352323 0.317960 0.027 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 N1A 2.1560(13) . ?
Ag1 N1A 2.1561(13) 3_655 ?
O1 N2 1.2572(13) . ?
N1A C6A 1.3544(19) . ?
N1A C2A 1.3484(18) . ?
O2 N2 1.246(2) . ?
C3A C2A 1.405(2) . ?
C3A C4A 1.387(2) . ?
C3A C8A 1.505(2) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.372(2) . ?
C2A C7A 1.498(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.388(2) . ?
C4A H4A 0.9500 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 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
N1A Ag1 N1A 173.16(6) . 3_655 ?
C6A N1A Ag1 115.65(10) . . ?
C2A N1A Ag1 125.31(10) . . ?
C2A N1A C6A 118.92(13) . . ?
O1 N2 O1 119.31(17) . 3_655 ?
O2 N2 O1 120.34(9) . 3_655 ?
O2 N2 O1 120.34(9) . . ?
C2A C3A C8A 121.06(13) . . ?
C4A C3A C2A 118.17(13) . . ?
C4A C3A C8A 120.77(13) . . ?
N1A C6A H6A 118.6 . . ?
N1A C6A C5A 122.79(14) . . ?
C5A C6A H6A 118.6 . . ?
N1A C2A C3A 121.51(13) . . ?
N1A C2A C7A 117.73(12) . . ?
C3A C2A C7A 120.76(13) . . ?
C6A C5A H5A 120.8 . . ?
C6A C5A C4A 118.31(14) . . ?
C4A C5A H5A 120.8 . . ?
C3A C4A C5A 120.28(14) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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
Ag1 N1A C6A C5A 175.39(12) . . . . ?
Ag1 N1A C2A C3A -174.63(10) . . . . ?
Ag1 N1A C2A C7A 5.62(18) . . . . ?
N1A C6A C5A C4A 0.2(2) . . . . ?
C6A N1A C2A C3A 1.3(2) . . . . ?
C6A N1A C2A C7A -178.43(13) . . . . ?
C6A C5A C4A C3A 0.2(2) . . . . ?
C2A N1A C6A C5A -0.9(2) . . . . ?
C2A C3A C4A C5A 0.1(2) . . . . ?
C4A C3A C2A N1A -0.9(2) . . . . ?
C4A C3A C2A C7A 178.81(13) . . . . ?
C8A C3A C2A N1A 178.81(13) . . . . ?
C8A C3A C2A C7A -1.4(2) . . . . ?
C8A C3A C4A C5A -179.59(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


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

data_Ag-35Lut
_database_code_depnum_ccdc_archive 'CCDC 2486328'
loop_
_audit_author_name
_audit_author_address
'Enzo La Gorce'
;University of Cape Town
South Africa
;
_audit_update_record             
;
2025-09-08 deposited with the CCDC.	2025-10-13 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         ?
_chemical_formula_sum            'C84 H108 Ag4 N16 O12'
_chemical_formula_weight         1965.34

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/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.4006(7)
_cell_length_b                   28.694(2)
_cell_length_c                   9.6056(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.131(3)
_cell_angle_gamma                90
_cell_volume                     2173.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10819
_cell_measurement_theta_min      2.129
_cell_measurement_theta_max      28.319

_exptl_crystal_description       slate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.956
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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 DUO II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99544
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.367
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5409
_reflns_number_gt                4409
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0219P)²+1.8461P] 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         5409
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.36422(2) 0.39209(2) 0.62295(2) 0.01651(5) Uani 1 1 d . . . . .
O1 O 0.7082(2) 0.37161(6) 0.7295(2) 0.0392(5) Uani 1 1 d . . . . .
O2 O 0.6200(2) 0.40416(7) 0.51574(19) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.88202(18) 0.38230(6) 0.61043(17) 0.0254(4) Uani 1 1 d . . . . .
N1 N 0.2238(2) 0.44345(6) 0.44322(18) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.3826(2) 0.38595(6) 0.86304(18) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.2884(2) 0.31806(6) 0.51616(19) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.7378(2) 0.38634(6) 0.61847(19) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.0562(3) 0.45012(7) 0.4105(2) 0.0167(4) Uani 1 1 d . . . . .
H1 H 0.001285 0.434132 0.467955 0.020 Uiso 1 1 calc R U . . .
C2 C -0.0407(3) 0.47914(7) 0.2973(2) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.0435(3) 0.50206(7) 0.2144(2) 0.0175(4) Uani 1 1 d . . . . .
H3 H -0.018045 0.522469 0.136631 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2151(3) 0.49541(7) 0.2441(2) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.2997(3) 0.46571(7) 0.3607(2) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.417804 0.460983 0.382973 0.020 Uiso 1 1 calc R U . . .
C6 C -0.2276(3) 0.48508(8) 0.2665(2) 0.0215(5) Uani 1 1 d . . . . .
H6A H -0.291432 0.469046 0.174033 0.032 Uiso 1 1 calc R U . . .
H6B H -0.256093 0.518320 0.257128 0.032 Uiso 1 1 calc R U . . .
H6C H -0.257173 0.471725 0.348362 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3091(3) 0.51813(8) 0.1544(2) 0.0233(5) Uani 1 1 d . . . . .
H7A H 0.346489 0.494224 0.099623 0.035 Uiso 1 1 calc R U . . .
H7B H 0.407990 0.534763 0.220808 0.035 Uiso 1 1 calc R U . . .
H7C H 0.233942 0.540210 0.084352 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5333(3) 0.37884(7) 0.9693(2) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.632215 0.380079 0.942793 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5525(3) 0.36972(7) 1.1166(2) 0.0154(4) Uani 1 1 d . . . . .
C10 C 0.4073(3) 0.36912(7) 1.1541(2) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.415958 0.363990 1.254119 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2486(3) 0.37598(7) 1.0458(2) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.2432(3) 0.38415(7) 0.9017(2) 0.0160(4) Uani 1 1 d . . . . .
H12 H 0.135782 0.388687 0.826757 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7257(3) 0.35946(8) 1.2267(2) 0.0250(5) Uani 1 1 d . . . . .
H13A H 0.727282 0.366507 1.327018 0.037 Uiso 1 1 calc R U . . .
H13B H 0.810149 0.378735 1.204337 0.037 Uiso 1 1 calc R U . . .
H13C H 0.752504 0.326453 1.220538 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0883(3) 0.37419(9) 1.0821(3) 0.0252(5) Uani 1 1 d . . . . .
H14A H 0.083721 0.401230 1.142890 0.038 Uiso 1 1 calc R U . . .
H14B H 0.086596 0.345510 1.136904 0.038 Uiso 1 1 calc R U . . .
H14C H -0.009860 0.374671 0.989991 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1316(3) 0.30151(7) 0.4939(2) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.059374 0.318839 0.531980 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0702(3) 0.26054(7) 0.4183(2) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.1767(3) 0.23603(7) 0.3612(2) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.138260 0.207932 0.307942 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3386(3) 0.25233(7) 0.3817(2) 0.0202(5) Uani 1 1 d . . . . .
C19 C 0.3880(3) 0.29350(7) 0.4614(2) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.499338 0.304771 0.477864 0.024 Uiso 1 1 calc R U . . .
C20 C -0.1053(3) 0.24348(8) 0.4000(3) 0.0261(5) Uani 1 1 d . . . . .
H20A H -0.164597 0.267105 0.437473 0.039 Uiso 1 1 calc R U . . .
H20B H -0.097424 0.214480 0.455888 0.039 Uiso 1 1 calc R U . . .
H20C H -0.168205 0.237745 0.294766 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4575(3) 0.22752(8) 0.3196(3) 0.0318(6) Uani 1 1 d . . . . .
H21A H 0.401748 0.199674 0.265540 0.048 Uiso 1 1 calc R U . . .
H21B H 0.560310 0.218371 0.400935 0.048 Uiso 1 1 calc R U . . .
H21C H 0.487949 0.248398 0.251949 0.048 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 N2 2.2646(17) . ?
Ag1 N1 2.2677(16) . ?
Ag1 N3 2.3497(17) . ?
O1 N4 1.249(2) . ?
O2 N4 1.242(2) . ?
O3 N4 1.246(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.346(3) . ?
N2 C8 1.341(3) . ?
N2 C12 1.346(3) . ?
N3 C19 1.333(3) . ?
N3 C15 1.346(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.398(3) . ?
C2 C6 1.504(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.502(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(3) . ?
C9 C13 1.505(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.389(3) . ?
C11 C14 1.503(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.390(3) . ?
C16 C20 1.506(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.392(3) . ?
C18 C21 1.507(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
N2 Ag1 N1 131.39(6) . . ?
N2 Ag1 N3 106.71(6) . . ?
N1 Ag1 N3 105.27(6) . . ?
C5 N1 C1 117.86(17) . . ?
C5 N1 Ag1 122.13(13) . . ?
C1 N1 Ag1 119.88(13) . . ?
C8 N2 C12 117.85(17) . . ?
C8 N2 Ag1 120.20(13) . . ?
C12 N2 Ag1 121.55(13) . . ?
C19 N3 C15 117.62(18) . . ?
C19 N3 Ag1 122.52(14) . . ?
C15 N3 Ag1 119.45(14) . . ?
O2 N4 O3 121.01(18) . . ?
O2 N4 O1 118.64(19) . . ?
O3 N4 O1 120.34(18) . . ?
N1 C1 C2 123.49(19) . . ?
C1 C2 C3 116.94(19) . . ?
C1 C2 C6 120.84(19) . . ?
C3 C2 C6 122.22(19) . . ?
C4 C3 C2 120.89(19) . . ?
C3 C4 C5 117.21(18) . . ?
C3 C4 C7 122.53(18) . . ?
C5 C4 C7 120.25(19) . . ?
N1 C5 C4 123.60(19) . . ?
N2 C8 C9 123.44(19) . . ?
C10 C9 C8 117.52(18) . . ?
C10 C9 C13 122.67(18) . . ?
C8 C9 C13 119.78(19) . . ?
C9 C10 C11 120.39(19) . . ?
C12 C11 C10 117.51(19) . . ?
C12 C11 C14 120.79(19) . . ?
C10 C11 C14 121.70(19) . . ?
N2 C12 C11 123.26(19) . . ?
N3 C15 C16 123.39(19) . . ?
C15 C16 C17 117.53(19) . . ?
C15 C16 C20 120.68(19) . . ?
C17 C16 C20 121.78(19) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 117.1(2) . . ?
C17 C18 C21 122.4(2) . . ?
C19 C18 C21 120.4(2) . . ?
N3 C19 C18 123.9(2) . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077

