# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

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

data_K1147
_database_code_depnum_ccdc_archive 'CCDC 2201238'
loop_
_audit_author_name
_audit_author_address
'Saeed Ataie'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C41 H48 Ag N3 S2'
_chemical_formula_moiety         'C41 H48 Ag N3 S2'
_chemical_formula_weight         754.81
#=============================================================
# 6. CRYSTAL DATA

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

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

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

#------------------------------------------------
_cell_length_a                   11.7400(3)
_cell_length_b                   19.7942(5)
_cell_length_c                   16.5946(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4360(10)
_cell_angle_gamma                90
_cell_volume                     3792.53(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.36

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.184
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.412

_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            23875
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_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_number_total             6682
_reflns_number_gt                5634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6682
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0624
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.0998P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.53861(2) 0.50482(2) 0.73867(2) 0.02904(6) Uani 1 1 d . . . . .
S1 S 0.63416(5) 0.40031(3) 0.75836(3) 0.03313(13) Uani 1 1 d . . . . .
S2 S 0.95482(7) 0.33662(3) 0.51548(4) 0.05500(19) Uani 1 1 d . . . . .
N1 N 0.85476(16) 0.32261(9) 0.75161(11) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.47247(14) 0.65068(8) 0.77737(10) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.36508(14) 0.61895(8) 0.66599(10) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.45259(17) 0.59770(10) 0.72462(12) 0.0241(4) Uani 1 1 d . . . . .
C2 C 0.39910(19) 0.70398(10) 0.75086(13) 0.0310(5) Uani 1 1 d . . . . .
H2 H 0.397127 0.746556 0.777003 0.037 Uiso 1 1 calc R U . . .
C3 C 0.33124(19) 0.68393(10) 0.68104(13) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.271554 0.709419 0.648327 0.036 Uiso 1 1 calc R U . . .
C4 C 0.56835(19) 0.65208(10) 0.84549(13) 0.0306(5) Uani 1 1 d . . . . .
C5 C 0.5489(2) 0.63574(11) 0.92388(13) 0.0351(5) Uani 1 1 d . . . . .
C6 C 0.6462(2) 0.63551(13) 0.98664(15) 0.0458(6) Uani 1 1 d . . . . .
H6 H 0.637322 0.624372 1.040845 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7544(2) 0.65111(13) 0.97134(17) 0.0529(7) Uani 1 1 d . . . . .
H7 H 0.819186 0.649850 1.014905 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7701(2) 0.66840(13) 0.89434(17) 0.0490(7) Uani 1 1 d . . . . .
H8 H 0.845312 0.679993 0.885296 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6770(2) 0.66920(11) 0.82901(14) 0.0374(5) Uani 1 1 d . . . . .
C10 C 0.6967(2) 0.68809(14) 0.74374(16) 0.0494(6) Uani 1 1 d . . . . .
H10 H 0.620625 0.684407 0.705531 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7378(4) 0.76034(19) 0.7410(3) 0.1015(14) Uani 1 1 d . . . . .
H11A H 0.750743 0.770865 0.685673 0.152 Uiso 1 1 calc R U . . .
H11B H 0.810398 0.766067 0.780177 0.152 Uiso 1 1 calc R U . . .
H11C H 0.678981 0.790903 0.755445 0.152 Uiso 1 1 calc R U . . .
C12 C 0.7804(3) 0.6389(2) 0.7143(2) 0.0857(11) Uani 1 1 d . . . . .
H12A H 0.786549 0.649673 0.657597 0.129 Uiso 1 1 calc R U . . .
H12B H 0.751485 0.592681 0.717006 0.129 Uiso 1 1 calc R U . . .
H12C H 0.856794 0.642822 0.749332 0.129 Uiso 1 1 calc R U . . .
C13 C 0.4290(2) 0.61945(12) 0.94001(13) 0.0377(5) Uani 1 1 d . . . . .
H13 H 0.373365 0.650569 0.905382 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4168(3) 0.63109(15) 1.02968(15) 0.0559(7) Uani 1 1 d . . . . .
H14A H 0.444486 0.676489 1.046772 0.084 Uiso 1 1 calc R U . . .
H14B H 0.462912 0.597424 1.064674 0.084 Uiso 1 1 calc R U . . .
H14C H 0.335234 0.626762 1.034737 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3924(2) 0.54695(13) 0.91477(16) 0.0482(6) Uani 1 1 d . . . . .
H15A H 0.381795 0.542761 0.855033 0.072 Uiso 1 1 calc R U . . .
H15B H 0.319516 0.536340 0.932865 0.072 Uiso 1 1 calc R U . . .
H15C H 0.452689 0.515428 0.940303 0.072 Uiso 1 1 calc R U . . .
C16 C 0.31551(17) 0.57998(10) 0.59474(12) 0.0257(4) Uani 1 1 d . . . . .
C17 C 0.23248(18) 0.53115(11) 0.60184(13) 0.0310(5) Uani 1 1 d . . . . .
C18 C 0.1840(2) 0.49624(11) 0.53074(15) 0.0388(5) Uani 1 1 d . . . . .
H18 H 0.127080 0.462581 0.533163 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2177(2) 0.50992(12) 0.45737(15) 0.0397(6) Uani 1 1 d . . . . .
H19 H 0.183883 0.485482 0.409735 0.048 Uiso 1 1 calc R U . . .
C20 C 0.29934(19) 0.55835(12) 0.45198(13) 0.0355(5) Uani 1 1 d . . . . .
H20 H 0.320523 0.567475 0.400460 0.043 Uiso 1 1 calc R U . . .
C21 C 0.35188(18) 0.59449(10) 0.52097(12) 0.0290(5) Uani 1 1 d . . . . .
C22 C 0.44665(19) 0.64526(11) 0.51478(14) 0.0339(5) Uani 1 1 d . . . . .
H22 H 0.466602 0.669251 0.568513 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4068(3) 0.69745(13) 0.44902(17) 0.0580(8) Uani 1 1 d . . . . .
H23A H 0.470842 0.728210 0.444881 0.087 Uiso 1 1 calc R U . . .
H23B H 0.341929 0.723204 0.463287 0.087 Uiso 1 1 calc R U . . .
H23C H 0.381662 0.674707 0.396339 0.087 Uiso 1 1 calc R U . . .
C24 C 0.5544(3) 0.60885(17) 0.4991(3) 0.0908(13) Uani 1 1 d . . . . .
H24A H 0.536448 0.584280 0.447036 0.136 Uiso 1 1 calc R U . . .
H24B H 0.580597 0.576887 0.543682 0.136 Uiso 1 1 calc R U . . .
H24C H 0.615787 0.641888 0.496335 0.136 Uiso 1 1 calc R U . . .
C25 C 0.1940(2) 0.51529(12) 0.68209(14) 0.0392(5) Uani 1 1 d . . . . .
H25 H 0.233215 0.547954 0.724110 0.047 Uiso 1 1 calc R U . . .
C26 C 0.2299(2) 0.44439(14) 0.71164(19) 0.0606(8) Uani 1 1 d . . . . .
H26A H 0.191351 0.411266 0.671974 0.091 Uiso 1 1 calc R U . . .
H26B H 0.207575 0.436535 0.764961 0.091 Uiso 1 1 calc R U . . .
H26C H 0.314081 0.439693 0.717008 0.091 Uiso 1 1 calc R U . . .
C27 C 0.0634(2) 0.52421(16) 0.67536(17) 0.0541(7) Uani 1 1 d . . . . .
H27A H 0.042036 0.570837 0.659473 0.081 Uiso 1 1 calc R U . . .
H27B H 0.041613 0.514354 0.728419 0.081 Uiso 1 1 calc R U . . .
H27C H 0.022783 0.493157 0.633869 0.081 Uiso 1 1 calc R U . . .
C28 C 0.77508(19) 0.42265(10) 0.80844(12) 0.0294(5) Uani 1 1 d . . . . .
C29 C 0.7981(2) 0.48015(11) 0.85810(13) 0.0360(5) Uani 1 1 d . . . . .
H29 H 0.735306 0.507872 0.866597 0.043 Uiso 1 1 calc R U . . .
C30 C 0.9086(2) 0.49772(11) 0.89489(14) 0.0407(6) Uani 1 1 d . . . . .
H30 H 0.920991 0.537538 0.927253 0.049 Uiso 1 1 calc R U . . .
C31 C 1.0015(2) 0.45806(12) 0.88520(14) 0.0397(6) Uani 1 1 d . . . . .
H31 H 1.077825 0.469879 0.911042 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9816(2) 0.40077(12) 0.83720(14) 0.0362(5) Uani 1 1 d . . . . .
H32 H 1.045239 0.372985 0.830512 0.043 Uiso 1 1 calc R U . . .
C33 C 0.87100(19) 0.38288(10) 0.79857(13) 0.0312(5) Uani 1 1 d . . . . .
C34 C 0.90456(19) 0.31906(11) 0.69006(13) 0.0327(5) Uani 1 1 d . . . . .
H34 H 0.944171 0.357707 0.675320 0.039 Uiso 1 1 calc R U . . .
C35 C 0.90328(18) 0.25750(11) 0.64079(14) 0.0326(5) Uani 1 1 d . . . . .
C36 C 0.8807(2) 0.19575(12) 0.67446(15) 0.0402(6) Uani 1 1 d . . . . .
H36 H 0.866549 0.194219 0.729020 0.048 Uiso 1 1 calc R U . . .
C37 C 0.8783(2) 0.13678(13) 0.63029(18) 0.0507(7) Uani 1 1 d . . . . .
H37 H 0.864562 0.094813 0.654603 0.061 Uiso 1 1 calc R U . . .
C38 C 0.8962(2) 0.13908(13) 0.55037(18) 0.0512(7) Uani 1 1 d . . . . .
H38 H 0.892266 0.098718 0.519006 0.061 Uiso 1 1 calc R U . . .
C39 C 0.9194(2) 0.19916(13) 0.51619(16) 0.0456(6) Uani 1 1 d . . . . .
H39 H 0.931060 0.200109 0.461026 0.055 Uiso 1 1 calc R U . . .
C40 C 0.92618(19) 0.25884(12) 0.56069(14) 0.0368(5) Uani 1 1 d . . . . .
C41 C 1.0591(4) 0.31291(19) 0.4565(3) 0.1177(18) Uani 1 1 d . . . . .
H41A H 1.023016 0.283578 0.411449 0.177 Uiso 1 1 calc R U . . .
H41B H 1.122367 0.288566 0.491163 0.177 Uiso 1 1 calc R U . . .
H41C H 1.089831 0.353427 0.434059 0.177 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 C1 2.090(2) . ?
Ag1 S1 2.3476(5) . ?
S1 C28 1.768(2) . ?
S2 C41 1.764(3) . ?
S2 C40 1.771(2) . ?
N1 C34 1.267(3) . ?
N1 C33 1.419(3) . ?
N2 C1 1.359(3) . ?
N2 C2 1.383(3) . ?
N2 C4 1.444(3) . ?
N3 C1 1.348(3) . ?
N3 C3 1.382(3) . ?
N3 C16 1.443(2) . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.394(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.400(3) . ?
C5 C13 1.514(3) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.521(3) . ?
C10 C11 1.513(4) . ?
C10 C12 1.525(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.534(3) . ?
C13 C14 1.538(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.393(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.396(3) . ?
C17 C25 1.515(3) . ?
C18 C19 1.373(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.516(3) . ?
C22 C23 1.514(3) . ?
C22 C24 1.519(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.521(3) . ?
C25 C27 1.527(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.403(3) . ?
C28 C33 1.408(3) . ?
C29 C30 1.375(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C34 C35 1.466(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.376(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C1 Ag1 S1 178.33(5) . . ?
C28 S1 Ag1 103.18(7) . . ?
C41 S2 C40 102.00(14) . . ?
C34 N1 C33 116.97(18) . . ?
C1 N2 C2 111.07(17) . . ?
C1 N2 C4 122.53(17) . . ?
C2 N2 C4 125.94(17) . . ?
C1 N3 C3 111.49(17) . . ?
C1 N3 C16 124.48(16) . . ?
C3 N3 C16 123.99(17) . . ?
N3 C1 N2 104.11(16) . . ?
N3 C1 Ag1 130.14(14) . . ?
N2 C1 Ag1 125.72(14) . . ?
C3 C2 N2 106.69(18) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N3 106.63(18) . . ?
C2 C3 H3 126.7 . . ?
N3 C3 H3 126.7 . . ?
C9 C4 C5 123.2(2) . . ?
C9 C4 N2 117.55(19) . . ?
C5 C4 N2 119.21(19) . . ?
C4 C5 C6 116.3(2) . . ?
C4 C5 C13 121.82(19) . . ?
C6 C5 C13 121.8(2) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.7(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C10 119.8(2) . . ?
C4 C9 C10 122.7(2) . . ?
C11 C10 C9 111.3(2) . . ?
C11 C10 C12 111.5(3) . . ?
C9 C10 C12 110.9(2) . . ?
C11 C10 H10 107.7 . . ?
C9 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 111.95(19) . . ?
C5 C13 C14 113.0(2) . . ?
C15 C13 C14 109.5(2) . . ?
C5 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 123.12(19) . . ?
C17 C16 N3 119.09(18) . . ?
C21 C16 N3 117.77(18) . . ?
C16 C17 C18 117.1(2) . . ?
C16 C17 C25 122.89(19) . . ?
C18 C17 C25 120.0(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 117.0(2) . . ?
C20 C21 C22 120.32(19) . . ?
C16 C21 C22 122.68(19) . . ?
C23 C22 C21 111.5(2) . . ?
C23 C22 C24 111.0(2) . . ?
C21 C22 C24 110.0(2) . . ?
C23 C22 H22 108.1 . . ?
C21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 111.4(2) . . ?
C17 C25 C27 111.54(19) . . ?
C26 C25 C27 110.3(2) . . ?
C17 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.7(2) . . ?
C29 C28 S1 122.93(17) . . ?
C33 C28 S1 120.39(16) . . ?
C30 C29 C28 122.2(2) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.8(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 121.5(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 120.4(2) . . ?
C32 C33 N1 119.36(19) . . ?
C28 C33 N1 120.2(2) . . ?
N1 C34 C35 122.4(2) . . ?
N1 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C40 118.7(2) . . ?
C36 C35 C34 119.4(2) . . ?
C40 C35 C34 121.9(2) . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.1(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 119.1(2) . . ?
C39 C40 S2 120.76(19) . . ?
C35 C40 S2 120.08(17) . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C3 N3 C1 N2 0.5(2) . . . . ?
C16 N3 C1 N2 178.31(17) . . . . ?
C3 N3 C1 Ag1 178.34(14) . . . . ?
C16 N3 C1 Ag1 -3.8(3) . . . . ?
C2 N2 C1 N3 -0.8(2) . . . . ?
C4 N2 C1 N3 -173.39(17) . . . . ?
C2 N2 C1 Ag1 -178.74(14) . . . . ?
C4 N2 C1 Ag1 8.6(3) . . . . ?
C1 N2 C2 C3 0.8(2) . . . . ?
C4 N2 C2 C3 173.09(19) . . . . ?
N2 C2 C3 N3 -0.4(2) . . . . ?
C1 N3 C3 C2 0.0(2) . . . . ?
C16 N3 C3 C2 -177.88(18) . . . . ?
C1 N2 C4 C9 79.9(2) . . . . ?
C2 N2 C4 C9 -91.6(2) . . . . ?
C1 N2 C4 C5 -99.4(2) . . . . ?
C2 N2 C4 C5 89.1(3) . . . . ?
C9 C4 C5 C6 -1.7(3) . . . . ?
N2 C4 C5 C6 177.60(19) . . . . ?
C9 C4 C5 C13 178.1(2) . . . . ?
N2 C4 C5 C13 -2.6(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C13 C5 C6 C7 -179.3(2) . . . . ?
C5 C6 C7 C8 1.0(4) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C7 C8 C9 C10 -179.5(2) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
N2 C4 C9 C8 -177.97(19) . . . . ?
C5 C4 C9 C10 -178.9(2) . . . . ?
N2 C4 C9 C10 1.8(3) . . . . ?
C8 C9 C10 C11 -63.9(3) . . . . ?
C4 C9 C10 C11 116.3(3) . . . . ?
C8 C9 C10 C12 60.9(3) . . . . ?
C4 C9 C10 C12 -119.0(3) . . . . ?
C4 C5 C13 C15 79.0(3) . . . . ?
C6 C5 C13 C15 -101.2(2) . . . . ?
C4 C5 C13 C14 -156.7(2) . . . . ?
C6 C5 C13 C14 23.0(3) . . . . ?
C1 N3 C16 C17 82.1(2) . . . . ?
C3 N3 C16 C17 -100.3(2) . . . . ?
C1 N3 C16 C21 -99.4(2) . . . . ?
C3 N3 C16 C21 78.2(2) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
N3 C16 C17 C18 177.90(18) . . . . ?
C21 C16 C17 C25 179.6(2) . . . . ?
N3 C16 C17 C25 -2.0(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C25 C17 C18 C19 179.9(2) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C19 C20 C21 C16 -1.4(3) . . . . ?
C19 C20 C21 C22 176.7(2) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
N3 C16 C21 C20 -177.28(18) . . . . ?
C17 C16 C21 C22 -176.8(2) . . . . ?
N3 C16 C21 C22 4.7(3) . . . . ?
C20 C21 C22 C23 55.1(3) . . . . ?
C16 C21 C22 C23 -126.9(2) . . . . ?
C20 C21 C22 C24 -68.4(3) . . . . ?
C16 C21 C22 C24 109.5(3) . . . . ?
C16 C17 C25 C26 -113.5(2) . . . . ?
C18 C17 C25 C26 66.6(3) . . . . ?
C16 C17 C25 C27 122.8(2) . . . . ?
C18 C17 C25 C27 -57.1(3) . . . . ?
Ag1 S1 C28 C29 28.11(19) . . . . ?
Ag1 S1 C28 C33 -150.83(15) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
S1 C28 C29 C30 -178.28(18) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C28 -0.9(3) . . . . ?
C31 C32 C33 N1 -178.4(2) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
S1 C28 C33 C32 179.36(16) . . . . ?
C29 C28 C33 N1 177.83(19) . . . . ?
S1 C28 C33 N1 -3.2(3) . . . . ?
C34 N1 C33 C32 -61.9(3) . . . . ?
C34 N1 C33 C28 120.6(2) . . . . ?
C33 N1 C34 C35 174.5(2) . . . . ?
N1 C34 C35 C36 -20.8(3) . . . . ?
N1 C34 C35 C40 160.2(2) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
C34 C35 C36 C37 179.8(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C36 C37 C38 C39 2.0(4) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C39 C40 C35 -3.1(4) . . . . ?
C38 C39 C40 S2 -179.33(19) . . . . ?
C36 C35 C40 C39 3.4(3) . . . . ?
C34 C35 C40 C39 -177.6(2) . . . . ?
C36 C35 C40 S2 179.74(17) . . . . ?
C34 C35 C40 S2 -1.3(3) . . . . ?
C41 S2 C40 C39 -39.4(3) . . . . ?
C41 S2 C40 C35 144.3(3) . . . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_S1122
_database_code_depnum_ccdc_archive 'CCDC 2201239'
loop_
_audit_author_name
_audit_author_address
'Saeed Ataie'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C41 H48 Au N3 S2'
_chemical_formula_moiety         'C41 H48 Au N3 S2'
_chemical_formula_weight         843.91
#=============================================================
# 6. CRYSTAL DATA

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

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

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

#------------------------------------------------
_cell_length_a                   11.7500(2)
_cell_length_b                   19.7459(3)
_cell_length_c                   16.6374(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.4840(10)
_cell_angle_gamma                90
_cell_volume                     3795.67(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    208(2)
_cell_measurement_reflns_used    8570
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_size_min          0.077
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_max          0.27

_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      208(2)
_diffrn_reflns_number            23366
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.616
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_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_number_total             6690
_reflns_number_gt                5675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6690
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+1.1843P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Au Au -2.0133 8.8022 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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
Au1 Au 0.46222(2) 0.49235(2) 0.26053(2) 0.02486(4) Uani 1 1 d . . . . .
S1 S 0.36715(6) 0.59455(3) 0.24543(5) 0.03000(17) Uani 1 1 d . . . . .
S2 S 0.04646(9) 0.66199(4) 0.48583(6) 0.0505(2) Uani 1 1 d . . . . .
N1 N 0.63439(18) 0.38237(10) 0.33052(13) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.52637(18) 0.35023(10) 0.21930(13) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.1501(2) 0.67541(11) 0.25134(15) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.5461(2) 0.40328(13) 0.27228(16) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.6683(2) 0.31714(13) 0.31555(17) 0.0285(7) Uani 1 1 d . . . . .
H2 H 0.727525 0.291879 0.347723 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6001(2) 0.29710(13) 0.24605(17) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.602013 0.254823 0.220359 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4300(3) 0.34862(13) 0.15134(18) 0.0298(7) Uani 1 1 d . . . . .
C5 C 0.4501(3) 0.36428(13) 0.07302(18) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.3532(3) 0.36411(15) 0.0104(2) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.362143 0.374809 -0.043192 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2449(3) 0.34856(15) 0.0255(2) 0.0479(9) Uani 1 1 d . . . . .
H7 H 0.180924 0.349340 -0.017585 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2290(3) 0.33185(15) 0.1032(2) 0.0449(9) Uani 1 1 d . . . . .
H8 H 0.154581 0.320532 0.112137 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3219(3) 0.33154(14) 0.16864(19) 0.0349(7) Uani 1 1 d . . . . .
C10 C 0.6838(2) 0.42137(13) 0.40230(16) 0.0242(6) Uani 1 1 d . . . . .
C11 C 0.7683(2) 0.46958(13) 0.39504(17) 0.0285(7) Uani 1 1 d . . . . .
C12 C 0.8163(3) 0.50452(14) 0.46631(19) 0.0357(7) Uani 1 1 d . . . . .
H12 H 0.872418 0.538035 0.464024 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7831(3) 0.49084(15) 0.53930(19) 0.0387(8) Uani 1 1 d . . . . .
H13 H 0.817474 0.514576 0.586474 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6999(3) 0.44273(14) 0.54451(18) 0.0333(7) Uani 1 1 d . . . . .
H14 H 0.677807 0.434187 0.595085 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6483(2) 0.40669(13) 0.47572(17) 0.0272(7) Uani 1 1 d . . . . .
C16 C 0.8070(3) 0.48537(15) 0.31510(19) 0.0380(8) Uani 1 1 d . . . . .
H16 H 0.767288 0.453363 0.273419 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7728(3) 0.55712(17) 0.2858(2) 0.0585(11) Uani 1 1 d . . . . .
H17A H 0.793534 0.564437 0.232669 0.088 Uiso 1 1 calc R U . . .
H17B H 0.813103 0.589633 0.324546 0.088 Uiso 1 1 calc R U . . .
H17C H 0.689893 0.562845 0.281646 0.088 Uiso 1 1 calc R U . . .
C18 C 0.9375(3) 0.47502(18) 0.3220(2) 0.0527(9) Uani 1 1 d . . . . .
H18A H 0.959681 0.485241 0.269961 0.079 Uiso 1 1 calc R U . . .
H18B H 0.957017 0.428363 0.336732 0.079 Uiso 1 1 calc R U . . .
H18C H 0.978534 0.504907 0.363753 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5531(3) 0.35574(14) 0.48191(18) 0.0330(7) Uani 1 1 d . . . . .
H19 H 0.535157 0.331015 0.429361 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4436(3) 0.39280(19) 0.4943(3) 0.0812(15) Uani 1 1 d . . . . .
H20A H 0.420192 0.424393 0.449708 0.122 Uiso 1 1 calc R U . . .
H20B H 0.458799 0.417342 0.545640 0.122 Uiso 1 1 calc R U . . .
H20C H 0.382098 0.360207 0.495422 0.122 Uiso 1 1 calc R U . . .
C21 C 0.5899(3) 0.30427(16) 0.5490(2) 0.0556(10) Uani 1 1 d . . . . .
H21A H 0.526878 0.272907 0.550798 0.083 Uiso 1 1 calc R U . . .
H21B H 0.609686 0.327383 0.601155 0.083 Uiso 1 1 calc R U . . .
H21C H 0.656816 0.279527 0.538166 0.083 Uiso 1 1 calc R U . . .
C22 C 0.5706(3) 0.37992(14) 0.05668(18) 0.0360(8) Uani 1 1 d . . . . .
H22 H 0.625116 0.348599 0.090633 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6088(3) 0.45216(15) 0.0820(2) 0.0459(9) Uani 1 1 d . . . . .
H23A H 0.681505 0.461938 0.064636 0.069 Uiso 1 1 calc R U . . .
H23B H 0.618794 0.456345 0.140980 0.069 Uiso 1 1 calc R U . . .
H23C H 0.550267 0.483942 0.056497 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5811(3) 0.36775(18) -0.0328(2) 0.0552(10) Uani 1 1 d . . . . .
H24A H 0.536410 0.401656 -0.067184 0.083 Uiso 1 1 calc R U . . .
H24B H 0.551715 0.323040 -0.049546 0.083 Uiso 1 1 calc R U . . .
H24C H 0.661679 0.370885 -0.038326 0.083 Uiso 1 1 calc R U . . .
C25 C 0.2157(4) 0.3608(2) 0.2823(3) 0.0788(13) Uani 1 1 d . . . . .
H25A H 0.242748 0.407133 0.280849 0.118 Uiso 1 1 calc R U . . .
H25B H 0.208376 0.349128 0.337713 0.118 Uiso 1 1 calc R U . . .
H25C H 0.140963 0.356438 0.246602 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3022(3) 0.31320(16) 0.2533(2) 0.0446(9) Uani 1 1 d . . . . .
H26 H 0.377081 0.318381 0.291236 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2649(4) 0.23945(19) 0.2572(3) 0.0932(16) Uani 1 1 d . . . . .
H27A H 0.194112 0.232055 0.217953 0.140 Uiso 1 1 calc R U . . .
H27B H 0.251476 0.229316 0.311736 0.140 Uiso 1 1 calc R U . . .
H27C H 0.325264 0.210094 0.244288 0.140 Uiso 1 1 calc R U . . .
C28 C 0.2266(2) 0.57437(13) 0.19338(16) 0.0250(6) Uani 1 1 d . . . . .
C29 C 0.2023(3) 0.51754(14) 0.14269(17) 0.0317(7) Uani 1 1 d . . . . .
H29 H 0.263584 0.489340 0.134407 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0913(3) 0.50177(14) 0.10461(18) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.077974 0.462881 0.071651 0.042 Uiso 1 1 calc R U . . .
C31 C -0.0004(3) 0.54249(14) 0.11444(18) 0.0343(7) Uani 1 1 d . . . . .
H31 H -0.076098 0.531817 0.088243 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0207(3) 0.59947(14) 0.16361(17) 0.0317(7) Uani 1 1 d . . . . .
H32 H -0.041275 0.627640 0.170564 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1325(3) 0.61554(13) 0.20284(16) 0.0273(7) Uani 1 1 d . . . . .
C34 C 0.0970(2) 0.67969(13) 0.31164(18) 0.0292(7) Uani 1 1 d . . . . .
H34 H 0.055242 0.641965 0.324862 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0989(2) 0.74122(13) 0.36092(18) 0.0292(7) Uani 1 1 d . . . . .
C36 C 0.1219(3) 0.80326(14) 0.3270(2) 0.0367(8) Uani 1 1 d . . . . .
H36 H 0.136396 0.804736 0.273312 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1238(3) 0.86237(15) 0.3713(2) 0.0472(9) Uani 1 1 d . . . . .
H37 H 0.137660 0.903973 0.347329 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1053(3) 0.86040(16) 0.4506(2) 0.0457(9) Uani 1 1 d . . . . .
H38 H 0.108381 0.900630 0.481135 0.055 Uiso 1 1 calc R U . . .
C39 C 0.0823(3) 0.79983(16) 0.4856(2) 0.0414(8) Uani 1 1 d . . . . .
H39 H 0.070815 0.798904 0.540019 0.050 Uiso 1 1 calc R U . . .
C40 C 0.0759(2) 0.73971(14) 0.44051(18) 0.0340(7) Uani 1 1 d . . . . .
C41 C -0.0614(4) 0.6859(2) 0.5423(3) 0.106(2) Uani 1 1 d . . . . .
H41A H -0.090915 0.645823 0.565303 0.158 Uiso 1 1 calc R U . . .
H41B H -0.124115 0.708609 0.506447 0.158 Uiso 1 1 calc R U . . .
H41C H -0.028066 0.716304 0.586110 0.158 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
Au1 C1 2.008(3) . ?
Au1 S1 2.2982(7) . ?
S1 C28 1.765(3) . ?
S2 C40 1.772(3) . ?
S2 C41 1.773(4) . ?
N1 C1 1.349(3) . ?
N1 C2 1.384(3) . ?
N1 C10 1.451(3) . ?
N2 C1 1.361(3) . ?
N2 C3 1.381(3) . ?
N2 C4 1.448(3) . ?
N3 C34 1.277(3) . ?
N3 C33 1.425(3) . ?
C2 C3 1.341(4) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 C9 1.394(4) . ?
C4 C5 1.401(4) . ?
C5 C6 1.397(4) . ?
C5 C22 1.521(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9400 . ?
C7 C8 1.379(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9400 . ?
C9 C26 1.512(4) . ?
C10 C15 1.391(4) . ?
C10 C11 1.397(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.514(4) . ?
C12 C13 1.368(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9400 . ?
C15 C19 1.522(4) . ?
C16 C17 1.528(4) . ?
C16 C18 1.531(4) . ?
C16 H16 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C21 1.514(4) . ?
C19 C20 1.526(4) . ?
C19 H19 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.531(4) . ?
C22 C24 1.535(4) . ?
C22 H22 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.526(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.526(4) . ?
C26 H26 0.9900 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 C29 1.402(4) . ?
C28 C33 1.404(4) . ?
C29 C30 1.378(4) . ?
C29 H29 0.9400 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.393(4) . ?
C32 H32 0.9400 . ?
C34 C35 1.464(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.396(4) . ?
C35 C40 1.399(4) . ?
C36 C37 1.378(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.377(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.399(4) . ?
C39 H39 0.9400 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?

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
C1 Au1 S1 179.21(8) . . ?
C28 S1 Au1 104.37(9) . . ?
C40 S2 C41 102.05(16) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C10 124.7(2) . . ?
C2 N1 C10 123.8(2) . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C4 122.6(2) . . ?
C3 N2 C4 126.2(2) . . ?
C34 N3 C33 117.3(2) . . ?
N1 C1 N2 104.3(2) . . ?
N1 C1 Au1 129.62(19) . . ?
N2 C1 Au1 126.0(2) . . ?
C3 C2 N1 106.4(2) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 124.1(3) . . ?
C9 C4 N2 117.2(3) . . ?
C5 C4 N2 118.7(3) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C22 121.7(3) . . ?
C4 C5 C22 122.1(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 116.8(3) . . ?
C4 C9 C26 123.3(3) . . ?
C8 C9 C26 119.9(3) . . ?
C15 C10 C11 123.3(3) . . ?
C15 C10 N1 118.2(2) . . ?
C11 C10 N1 118.4(2) . . ?
C10 C11 C12 116.5(3) . . ?
C10 C11 C16 123.2(3) . . ?
C12 C11 C16 120.3(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 117.4(3) . . ?
C14 C15 C19 119.9(3) . . ?
C10 C15 C19 122.6(3) . . ?
C11 C16 C17 111.5(3) . . ?
C11 C16 C18 111.3(3) . . ?
C17 C16 C18 110.5(3) . . ?
C11 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 112.2(3) . . ?
C21 C19 C20 110.9(3) . . ?
C15 C19 C20 109.9(2) . . ?
C21 C19 H19 107.9 . . ?
C15 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 C23 112.1(2) . . ?
C5 C22 C24 112.5(3) . . ?
C23 C22 C24 110.0(3) . . ?
C5 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 C27 111.2(3) . . ?
C9 C26 C25 111.7(3) . . ?
C27 C26 C25 111.2(3) . . ?
C9 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C25 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.9(3) . . ?
C29 C28 S1 123.1(2) . . ?
C33 C28 S1 120.0(2) . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 118.9(3) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 N3 118.8(2) . . ?
C28 C33 N3 120.5(3) . . ?
N3 C34 C35 122.4(3) . . ?
N3 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C40 119.1(3) . . ?
C36 C35 C34 119.1(3) . . ?
C40 C35 C34 121.8(3) . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.3(3) . . ?
C39 C40 S2 120.2(2) . . ?
C35 C40 S2 120.5(2) . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -1.1(3) . . . . ?
C10 N1 C1 N2 -177.9(2) . . . . ?
C2 N1 C1 Au1 -179.33(19) . . . . ?
C10 N1 C1 Au1 3.9(4) . . . . ?
C3 N2 C1 N1 1.4(3) . . . . ?
C4 N2 C1 N1 173.6(2) . . . . ?
C3 N2 C1 Au1 179.70(19) . . . . ?
C4 N2 C1 Au1 -8.1(4) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C10 N1 C2 C3 177.2(2) . . . . ?
N1 C2 C3 N2 0.5(3) . . . . ?
C1 N2 C3 C2 -1.2(3) . . . . ?
C4 N2 C3 C2 -173.0(3) . . . . ?
C1 N2 C4 C9 -79.3(3) . . . . ?
C3 N2 C4 C9 91.7(3) . . . . ?
C1 N2 C4 C5 100.6(3) . . . . ?
C3 N2 C4 C5 -88.5(3) . . . . ?
C9 C4 C5 C6 1.9(4) . . . . ?
N2 C4 C5 C6 -177.9(2) . . . . ?
C9 C4 C5 C22 -177.5(3) . . . . ?
N2 C4 C5 C22 2.7(4) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C22 C5 C6 C7 178.7(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C5 C4 C9 C8 -1.5(4) . . . . ?
N2 C4 C9 C8 178.4(2) . . . . ?
C5 C4 C9 C26 178.5(3) . . . . ?
N2 C4 C9 C26 -1.7(4) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C7 C8 C9 C26 179.9(3) . . . . ?
C1 N1 C10 C15 98.8(3) . . . . ?
C2 N1 C10 C15 -77.6(3) . . . . ?
C1 N1 C10 C11 -84.0(3) . . . . ?
C2 N1 C10 C11 99.6(3) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
N1 C10 C11 C12 -178.0(2) . . . . ?
C15 C10 C11 C16 179.9(2) . . . . ?
N1 C10 C11 C16 2.9(4) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C16 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C10 -0.2(4) . . . . ?
C13 C14 C15 C19 -177.5(3) . . . . ?
C11 C10 C15 C14 0.5(4) . . . . ?
N1 C10 C15 C14 177.5(2) . . . . ?
C11 C10 C15 C19 177.8(2) . . . . ?
N1 C10 C15 C19 -5.2(4) . . . . ?
C10 C11 C16 C17 113.3(3) . . . . ?
C12 C11 C16 C17 -65.7(4) . . . . ?
C10 C11 C16 C18 -122.8(3) . . . . ?
C12 C11 C16 C18 58.1(4) . . . . ?
C14 C15 C19 C21 -53.6(4) . . . . ?
C10 C15 C19 C21 129.2(3) . . . . ?
C14 C15 C19 C20 70.3(4) . . . . ?
C10 C15 C19 C20 -106.9(3) . . . . ?
C6 C5 C22 C23 102.3(3) . . . . ?
C4 C5 C22 C23 -78.3(3) . . . . ?
C6 C5 C22 C24 -22.2(4) . . . . ?
C4 C5 C22 C24 157.2(3) . . . . ?
C4 C9 C26 C27 -114.3(3) . . . . ?
C8 C9 C26 C27 65.6(4) . . . . ?
C4 C9 C26 C25 120.8(3) . . . . ?
C8 C9 C26 C25 -59.2(4) . . . . ?
Au1 S1 C28 C29 -25.7(2) . . . . ?
Au1 S1 C28 C33 153.23(19) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
S1 C28 C29 C30 178.0(2) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C31 C32 C33 N3 178.7(2) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
S1 C28 C33 C32 -178.6(2) . . . . ?
C29 C28 C33 N3 -178.1(2) . . . . ?
S1 C28 C33 N3 2.9(3) . . . . ?
C34 N3 C33 C32 59.8(4) . . . . ?
C34 N3 C33 C28 -121.6(3) . . . . ?
C33 N3 C34 C35 -173.8(3) . . . . ?
N3 C34 C35 C36 23.2(4) . . . . ?
N3 C34 C35 C40 -158.1(3) . . . . ?
C40 C35 C36 C37 0.9(5) . . . . ?
C34 C35 C36 C37 179.6(3) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C36 C37 C38 C39 -1.5(5) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C39 C40 C35 3.2(5) . . . . ?
C38 C39 C40 S2 179.9(2) . . . . ?
C36 C35 C40 C39 -3.1(4) . . . . ?
C34 C35 C40 C39 178.1(3) . . . . ?
C36 C35 C40 S2 -179.9(2) . . . . ?
C34 C35 C40 S2 1.4(4) . . . . ?
C41 S2 C40 C39 40.7(3) . . . . ?
C41 S2 C40 C35 -142.6(3) . . . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_k1162_0m
_database_code_depnum_ccdc_archive 'CCDC 2201240'
loop_
_audit_author_name
_audit_author_address
'Saeed Ataie'
;University of Ottawa
Canada
;
_audit_update_record             
;
2023-02-08 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_audit_creation_date             2023-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 Ag N3 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C42.50 H53 Ag Cl N3 S2'
_chemical_formula_weight         813.32
_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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9305(4)
_cell_length_b                   12.5740(3)
_cell_length_c                   19.3854(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.8880(10)
_cell_angle_gamma                90
_cell_volume                     4077.29(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    200.05
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0479 before and 0.0326 after correction. The Ratio of minimum to maximum transmission is 0.9034. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0650
-1.00 0.00 0.00 0.0170
0.00 -1.00 0.00 0.0740
0.00 1.00 0.00 0.1190
0.00 -1.00 -1.00 0.1450
0.00 -1.00 1.00 0.0820
0.00 1.00 -1.00 0.2320
1.00 1.00 1.00 0.1010
0.00 0.00 1.00 0.1010
0.00 0.00 -1.00 0.2520

_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.048
_diffrn_reflns_theta_min         1.217
_diffrn_ambient_temperature      200.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8604
_reflns_number_total             11390
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.011
_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)+(0.0290P)²+3.1498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1A-C43A = Cl1B-C43B = Cl2A-C43A = Cl2B-C43B
 1.771 with sigma of 0.01
 Cl1A-Cl2A = Cl2A-Cl2B
 2.916 with sigma of 0.01
 Cl1A-C43A \\sim Cl1B-C43B \\sim Cl2B-C43B \\sim Cl2A-C43A
 with sigma of 0.02
 Cl1A-Cl2A \\sim Cl2A-Cl2B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl1B \\sim Cl2B \\sim C43B \\sim Cl1A \\sim Cl2A \\sim C43A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 Cl1B, Cl2B, C43B, Cl1A, Cl2A, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Cl1A, Cl2A, C43A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Cl1B, Cl2B, C43B}
5. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=0.5*(1-FVAR(2))
 Sof(Cl1A)=Sof(Cl2A)=Sof(C43A)=Sof(H43C)=Sof(H43D)=0.5*FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C37(H37), C40(H40)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C43B(H43A,H43B), C43A(H43C,H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C33(H33), C34(H34), C35(H35)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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 0.25392(2) 0.37599(2) 0.30685(2) 0.03210(5) Uani 1 1 d . . . . .
S1 S 0.14830(3) 0.46821(6) 0.19760(3) 0.05237(16) Uani 1 1 d . . . . .
S2 S 0.57469(3) 0.29805(5) 0.28388(3) 0.04221(12) Uani 1 1 d . . . . .
N1 N 0.32543(10) 0.40657(14) 0.22944(8) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.25309(9) 0.23497(12) 0.43458(7) 0.0266(3) Uani 1 1 d . . . . .
N3 N 0.18046(9) 0.37085(12) 0.44541(8) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.22552(10) 0.32554(15) 0.40160(9) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.1445(2) 0.5933(3) 0.24082(19) 0.0910(12) Uani 1 1 d . . . . .
H2A H 0.101234 0.592245 0.269014 0.136 Uiso 1 1 calc R U . . .
H2B H 0.134789 0.650165 0.205975 0.136 Uiso 1 1 calc R U . . .
H2C H 0.195549 0.606045 0.271159 0.136 Uiso 1 1 calc R U . . .
C3 C 0.22368(12) 0.49090(17) 0.14544(10) 0.0359(4) Uani 1 1 d . . . . .
C4 C 0.30306(12) 0.45267(15) 0.16672(9) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.35575(13) 0.46813(16) 0.11695(10) 0.0360(4) Uani 1 1 d . . . . .
H5 H 0.408390 0.440060 0.126658 0.043 Uiso 1 1 calc R U . . .
C6 C 0.33315(15) 0.52231(16) 0.05523(11) 0.0414(5) Uani 1 1 d . . . . .
H6 H 0.370738 0.531955 0.024098 0.050 Uiso 1 1 calc R U . . .
C7 C 0.25701(16) 0.56274(17) 0.03789(11) 0.0464(5) Uani 1 1 d . . . . .
H7 H 0.242234 0.601590 -0.004153 0.056 Uiso 1 1 calc R U . . .
C8 C 0.20274(14) 0.54551(18) 0.08299(11) 0.0436(5) Uani 1 1 d . . . . .
H8 H 0.149741 0.571643 0.071040 0.052 Uiso 1 1 calc R U . . .
C9 C 0.40745(11) 0.37021(15) 0.24591(9) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.421267 0.364260 0.297285 0.038 Uiso 1 1 calc R U . . .
H9B H 0.442702 0.425145 0.230343 0.038 Uiso 1 1 calc R U . . .
C10 C 0.42572(12) 0.26448(15) 0.21377(9) 0.0320(4) Uani 1 1 d . . . . .
C11 C 0.36804(14) 0.20825(17) 0.17109(11) 0.0398(5) Uani 1 1 d . . . . .
H11 H 0.315220 0.235747 0.161478 0.048 Uiso 1 1 calc R U . . .
C12 C 0.38548(17) 0.11218(18) 0.14180(12) 0.0508(6) Uani 1 1 d . . . . .
H12 H 0.344922 0.074322 0.112370 0.061 Uiso 1 1 calc R U . . .
C13 C 0.46163(17) 0.07206(17) 0.15554(12) 0.0501(6) Uani 1 1 d . . . . .
H13 H 0.473734 0.006397 0.135300 0.060 Uiso 1 1 calc R U . . .
C14 C 0.52084(15) 0.12627(16) 0.19854(11) 0.0431(5) Uani 1 1 d . . . . .
H14 H 0.573339 0.097698 0.208062 0.052 Uiso 1 1 calc R U . . .
C15 C 0.50349(13) 0.22283(15) 0.22791(10) 0.0335(4) Uani 1 1 d . . . . .
C16 C 0.66671(16) 0.2299(2) 0.28179(16) 0.0628(7) Uani 1 1 d . . . . .
H16A H 0.676510 0.224404 0.233395 0.094 Uiso 1 1 calc R U . . .
H16B H 0.663690 0.158463 0.301402 0.094 Uiso 1 1 calc R U . . .
H16C H 0.710483 0.269444 0.309410 0.094 Uiso 1 1 calc R U . . .
C17 C 0.18030(11) 0.30917(16) 0.50502(10) 0.0320(4) Uani 1 1 d . . . . .
H17 H 0.153209 0.324572 0.543256 0.038 Uiso 1 1 calc R U . . .
C18 C 0.22589(11) 0.22365(15) 0.49796(9) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.237245 0.166631 0.530116 0.036 Uiso 1 1 calc R U . . .
C19 C 0.13954(11) 0.47110(15) 0.43188(9) 0.0300(4) Uani 1 1 d . . . . .
C20 C 0.18325(12) 0.56465(16) 0.44438(10) 0.0357(4) Uani 1 1 d . . . . .
C21 C 0.14241(15) 0.66030(19) 0.42862(13) 0.0478(5) Uani 1 1 d . . . . .
H21 H 0.170580 0.725709 0.435688 0.057 Uiso 1 1 calc R U . . .
C22 C 0.06188(16) 0.6610(2) 0.40297(13) 0.0546(6) Uani 1 1 d . . . . .
H22 H 0.035092 0.726776 0.392405 0.066 Uiso 1 1 calc R U . . .
C23 C 0.02023(14) 0.5678(2) 0.39261(12) 0.0492(6) Uani 1 1 d . . . . .
H23 H -0.035506 0.569948 0.375767 0.059 Uiso 1 1 calc R U . . .
C24 C 0.05764(12) 0.46955(18) 0.40618(10) 0.0377(4) Uani 1 1 d . . . . .
C25 C -0.07479(15) 0.3725(3) 0.40063(15) 0.0618(7) Uani 1 1 d . . . . .
H25A H -0.078059 0.403003 0.446634 0.093 Uiso 1 1 calc R U . . .
H25B H -0.097851 0.300895 0.397736 0.093 Uiso 1 1 calc R U . . .
H25C H -0.104568 0.417527 0.364297 0.093 Uiso 1 1 calc R U . . .
C26 C 0.01251(13) 0.36663(19) 0.39007(12) 0.0437(5) Uani 1 1 d . . . . .
H26 H 0.039185 0.311210 0.422636 0.052 Uiso 1 1 calc R U . . .
C27 C 0.01797(17) 0.3306(3) 0.31577(15) 0.0673(8) Uani 1 1 d . . . . .
H27A H -0.010204 0.381646 0.282468 0.101 Uiso 1 1 calc R U . . .
H27B H -0.006623 0.260289 0.307634 0.101 Uiso 1 1 calc R U . . .
H27C H 0.074235 0.326872 0.309489 0.101 Uiso 1 1 calc R U . . .
C28 C 0.27134(13) 0.56642(16) 0.47384(11) 0.0394(5) Uani 1 1 d . . . . .
H28 H 0.289027 0.491086 0.482603 0.047 Uiso 1 1 calc R U . . .
C29 C 0.32090(16) 0.6139(2) 0.42217(15) 0.0596(7) Uani 1 1 d . . . . .
H29A H 0.311341 0.573711 0.378359 0.089 Uiso 1 1 calc R U . . .
H29B H 0.377749 0.610245 0.441818 0.089 Uiso 1 1 calc R U . . .
H29C H 0.305463 0.688325 0.413099 0.089 Uiso 1 1 calc R U . . .
C30 C 0.28618(16) 0.62497(19) 0.54365(13) 0.0541(6) Uani 1 1 d . . . . .
H30A H 0.271197 0.699887 0.536432 0.081 Uiso 1 1 calc R U . . .
H30B H 0.342936 0.620028 0.563435 0.081 Uiso 1 1 calc R U . . .
H30C H 0.253927 0.592565 0.575900 0.081 Uiso 1 1 calc R U . . .
C31 C 0.30454(11) 0.16205(14) 0.40477(9) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.38674(11) 0.16765(15) 0.42676(9) 0.0291(4) Uani 1 1 d . . . . .
C33 C 0.43497(13) 0.10261(17) 0.39290(11) 0.0405(5) Uani 1 1 d . . . . .
H33 H 0.491370 0.105398 0.405958 0.049 Uiso 1 1 calc R U . . .
C34 C 0.40230(16) 0.03424(19) 0.34074(12) 0.0504(6) Uani 1 1 d . . . . .
H34 H 0.436323 -0.008934 0.317843 0.060 Uiso 1 1 calc R U . . .
C35 C 0.32122(16) 0.02802(19) 0.32164(12) 0.0498(6) Uani 1 1 d . . . . .
H35 H 0.299658 -0.020915 0.286357 0.060 Uiso 1 1 calc R U . . .
C36 C 0.26965(13) 0.09197(17) 0.35286(11) 0.0388(4) Uani 1 1 d . . . . .
C37 C 0.42343(11) 0.24181(15) 0.48446(10) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.382594 0.254807 0.515669 0.037 Uiso 1 1 calc R U . . .
C38 C 0.44408(14) 0.34918(17) 0.45457(12) 0.0431(5) Uani 1 1 d . . . . .
H38A H 0.464471 0.397440 0.492908 0.065 Uiso 1 1 calc R U . . .
H38B H 0.395988 0.379866 0.427159 0.065 Uiso 1 1 calc R U . . .
H38C H 0.484985 0.338986 0.424513 0.065 Uiso 1 1 calc R U . . .
C39 C 0.49758(13) 0.19579(18) 0.52909(11) 0.0408(5) Uani 1 1 d . . . . .
H39A H 0.542299 0.196462 0.502465 0.061 Uiso 1 1 calc R U . . .
H39B H 0.486807 0.122503 0.542106 0.061 Uiso 1 1 calc R U . . .
H39C H 0.511308 0.238830 0.571392 0.061 Uiso 1 1 calc R U . . .
C40 C 0.18021(15) 0.0850(2) 0.32955(13) 0.0529(6) Uani 1 1 d . . . . .
H40 H 0.153743 0.133846 0.359659 0.064 Uiso 1 1 calc R U . . .
C41 C 0.1491(2) -0.0275(3) 0.33865(19) 0.0831(10) Uani 1 1 d . . . . .
H41A H 0.091006 -0.028947 0.324226 0.125 Uiso 1 1 calc R U . . .
H41B H 0.161868 -0.048486 0.387786 0.125 Uiso 1 1 calc R U . . .
H41C H 0.174419 -0.077043 0.309763 0.125 Uiso 1 1 calc R U . . .
C42 C 0.15779(19) 0.1215(2) 0.25404(15) 0.0706(8) Uani 1 1 d . . . . .
H42A H 0.182363 0.073992 0.223339 0.106 Uiso 1 1 calc R U . . .
H42B H 0.177073 0.194217 0.249329 0.106 Uiso 1 1 calc R U . . .
H42C H 0.099537 0.119724 0.240926 0.106 Uiso 1 1 calc R U . . .
Cl1B Cl -0.0266(8) -0.0897(10) 0.5399(8) 0.102(4) Uani 0.286(11) 1 d D U P A -2
Cl2B Cl 0.0231(9) 0.1049(10) 0.4837(14) 0.082(4) Uani 0.286(11) 1 d D U P A -2
C43B C 0.0092(12) -0.0330(13) 0.4664(7) 0.088(6) Uani 0.286(11) 1 d D U P A -2
H43A H 0.060386 -0.066545 0.459699 0.105 Uiso 0.286(11) 1 calc R U P A -2
H43B H -0.030064 -0.044063 0.423545 0.105 Uiso 0.286(11) 1 calc R U P A -2
Cl1A Cl -0.0023(10) -0.1181(11) 0.4915(16) 0.075(5) Uani 0.214(11) 1 d D U P A
-1
Cl2A Cl 0.0078(15) 0.1070(13) 0.5204(10) 0.096(5) Uani 0.214(11) 1 d D U P A -1
C43A C 0.0198(15) 0.0080(14) 0.4578(11) 0.064(5) Uani 0.214(11) 1 d D U P A -1
H43C H 0.075459 0.008676 0.447875 0.077 Uiso 0.214(11) 1 calc R U P A -1
H43D H -0.016573 0.022264 0.413734 0.077 Uiso 0.214(11) 1 calc R U P A -1


_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 S1 2.8030(6) . ?
Ag1 N1 2.1040(15) . ?
Ag1 C1 2.0688(18) . ?
S1 C2 1.788(4) . ?
S1 C3 1.770(2) . ?
S2 C15 1.767(2) . ?
S2 C16 1.784(2) . ?
N1 C4 1.347(2) . ?
N1 C9 1.450(2) . ?
N2 C1 1.353(2) . ?
N2 C18 1.384(2) . ?
N2 C31 1.445(2) . ?
N3 C1 1.352(2) . ?
N3 C17 1.392(2) . ?
N3 C19 1.443(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.427(3) . ?
C3 C8 1.389(3) . ?
C4 C5 1.425(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(3) . ?
C10 C11 1.374(3) . ?
C10 C15 1.404(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.343(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.397(3) . ?
C20 C28 1.513(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C24 C26 1.511(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.525(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.526(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.524(3) . ?
C28 C30 1.527(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.393(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.514(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 C40 1.514(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.531(3) . ?
C37 C39 1.524(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.528(4) . ?
C40 C42 1.525(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl1B C43B 1.781(7) . ?
Cl2B C43B 1.775(7) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
Cl1A C43A 1.776(7) . ?
Cl2A C43A 1.772(7) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 S1 75.86(5) . . ?
C1 Ag1 S1 126.09(5) . . ?
C1 Ag1 N1 158.05(7) . . ?
C2 S1 Ag1 94.28(13) . . ?
C3 S1 Ag1 93.79(7) . . ?
C3 S1 C2 101.94(14) . . ?
C15 S2 C16 104.14(12) . . ?
C4 N1 Ag1 127.57(13) . . ?
C4 N1 C9 117.42(16) . . ?
C9 N1 Ag1 114.98(12) . . ?
C1 N2 C18 111.60(15) . . ?
C1 N2 C31 122.01(15) . . ?
C18 N2 C31 126.38(15) . . ?
C1 N3 C17 111.12(15) . . ?
C1 N3 C19 123.76(15) . . ?
C17 N3 C19 125.11(15) . . ?
N2 C1 Ag1 124.54(13) . . ?
N3 C1 Ag1 131.26(13) . . ?
N3 C1 N2 104.16(15) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S1 120.71(15) . . ?
C8 C3 S1 117.92(17) . . ?
C8 C3 C4 121.36(19) . . ?
N1 C4 C3 121.78(17) . . ?
N1 C4 C5 123.48(18) . . ?
C5 C4 C3 114.74(17) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(2) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
N1 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
N1 C9 C10 115.73(16) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C11 C10 C9 121.74(19) . . ?
C11 C10 C15 118.90(19) . . ?
C15 C10 C9 119.35(17) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 S2 116.78(14) . . ?
C14 C15 S2 123.46(17) . . ?
C14 C15 C10 119.8(2) . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17 126.7 . . ?
C18 C17 N3 106.66(16) . . ?
C18 C17 H17 126.7 . . ?
N2 C18 H18 126.8 . . ?
C17 C18 N2 106.46(16) . . ?
C17 C18 H18 126.8 . . ?
C20 C19 N3 118.66(16) . . ?
C20 C19 C24 123.03(18) . . ?
C24 C19 N3 118.31(17) . . ?
C19 C20 C21 117.2(2) . . ?
C19 C20 C28 123.04(17) . . ?
C21 C20 C28 119.7(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.5(2) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C26 121.82(18) . . ?
C23 C24 C19 116.8(2) . . ?
C23 C24 C26 121.28(19) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C24 C26 C25 113.6(2) . . ?
C24 C26 H26 107.6 . . ?
C24 C26 C27 110.3(2) . . ?
C25 C26 H26 107.6 . . ?
C25 C26 C27 110.0(2) . . ?
C27 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28 107.6 . . ?
C20 C28 C29 111.62(19) . . ?
C20 C28 C30 111.06(19) . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 111.2(2) . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N2 118.74(16) . . ?
C32 C31 C36 122.91(18) . . ?
C36 C31 N2 118.29(17) . . ?
C31 C32 C37 122.26(16) . . ?
C33 C32 C31 117.24(18) . . ?
C33 C32 C37 120.49(18) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(2) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C40 122.91(19) . . ?
C35 C36 C31 117.0(2) . . ?
C35 C36 C40 120.1(2) . . ?
C32 C37 H37 107.7 . . ?
C32 C37 C38 110.81(16) . . ?
C32 C37 C39 113.17(16) . . ?
C38 C37 H37 107.7 . . ?
C39 C37 H37 107.7 . . ?
C39 C37 C38 109.48(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C41 111.5(2) . . ?
C36 C40 C42 111.0(2) . . ?
C41 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C42 C40 C41 110.5(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1B C43B H43A 110.3 . . ?
Cl1B C43B H43B 110.3 . . ?
Cl2B C43B Cl1B 106.9(6) . . ?
Cl2B C43B H43A 110.3 . . ?
Cl2B C43B H43B 110.3 . . ?
H43A C43B H43B 108.6 . . ?
Cl1A C43A H43C 109.9 . . ?
Cl1A C43A H43D 109.9 . . ?
Cl2A C43A Cl1A 108.8(6) . . ?
Cl2A C43A H43C 109.9 . . ?
Cl2A C43A H43D 109.9 . . ?
H43C C43A H43D 108.3 . . ?

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 S1 C3 C4 5.45(17) . . . . ?
Ag1 S1 C3 C8 -175.46(17) . . . . ?
Ag1 N1 C4 C3 1.9(3) . . . . ?
Ag1 N1 C4 C5 -178.68(14) . . . . ?
Ag1 N1 C9 C10 98.81(16) . . . . ?
S1 C3 C4 N1 -5.9(3) . . . . ?
S1 C3 C4 C5 174.62(14) . . . . ?
S1 C3 C8 C7 -177.30(17) . . . . ?
N1 C4 C5 C6 -175.20(19) . . . . ?
N1 C9 C10 C11 0.9(3) . . . . ?
N1 C9 C10 C15 -179.12(16) . . . . ?
N2 C31 C32 C33 -174.73(17) . . . . ?
N2 C31 C32 C37 4.6(3) . . . . ?
N2 C31 C36 C35 175.53(19) . . . . ?
N2 C31 C36 C40 -3.6(3) . . . . ?
N3 C17 C18 N2 0.2(2) . . . . ?
N3 C19 C20 C21 177.98(18) . . . . ?
N3 C19 C20 C28 -2.1(3) . . . . ?
N3 C19 C24 C23 -178.99(18) . . . . ?
N3 C19 C24 C26 -2.2(3) . . . . ?
C1 N2 C18 C17 -0.1(2) . . . . ?
C1 N2 C31 C32 97.9(2) . . . . ?
C1 N2 C31 C36 -79.4(2) . . . . ?
C1 N3 C17 C18 -0.2(2) . . . . ?
C1 N3 C19 C20 -79.1(2) . . . . ?
C1 N3 C19 C24 100.3(2) . . . . ?
C2 S1 C3 C4 100.6(2) . . . . ?
C2 S1 C3 C8 -80.3(2) . . . . ?
C3 C4 C5 C6 4.3(3) . . . . ?
C4 N1 C9 C10 -79.4(2) . . . . ?
C4 C3 C8 C7 1.8(3) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 C8 -1.6(3) . . . . ?
C6 C7 C8 C3 1.4(3) . . . . ?
C8 C3 C4 N1 175.04(19) . . . . ?
C8 C3 C4 C5 -4.4(3) . . . . ?
C9 N1 C4 C3 179.86(17) . . . . ?
C9 N1 C4 C5 -0.7(3) . . . . ?
C9 C10 C11 C12 179.68(19) . . . . ?
C9 C10 C15 S2 0.7(2) . . . . ?
C9 C10 C15 C14 -179.79(17) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C10 C15 S2 -179.32(15) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 S2 179.67(16) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C16 S2 C15 C10 -173.72(17) . . . . ?
C16 S2 C15 C14 6.8(2) . . . . ?
C17 N3 C1 Ag1 -177.90(14) . . . . ?
C17 N3 C1 N2 0.2(2) . . . . ?
C17 N3 C19 C20 99.6(2) . . . . ?
C17 N3 C19 C24 -80.9(2) . . . . ?
C18 N2 C1 Ag1 178.21(13) . . . . ?
C18 N2 C1 N3 -0.04(19) . . . . ?
C18 N2 C31 C32 -82.0(2) . . . . ?
C18 N2 C31 C36 100.7(2) . . . . ?
C19 N3 C1 Ag1 1.0(3) . . . . ?
C19 N3 C1 N2 179.10(16) . . . . ?
C19 N3 C17 C18 -179.15(17) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C19 C20 C28 C29 116.5(2) . . . . ?
C19 C20 C28 C30 -118.8(2) . . . . ?
C19 C24 C26 C25 149.1(2) . . . . ?
C19 C24 C26 C27 -86.9(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C19 C24 C26 177.21(19) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C20 C28 C29 -63.6(3) . . . . ?
C21 C20 C28 C30 61.1(3) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C22 C23 C24 C26 -175.8(2) . . . . ?
C23 C24 C26 C25 -34.3(3) . . . . ?
C23 C24 C26 C27 89.8(3) . . . . ?
C24 C19 C20 C21 -1.5(3) . . . . ?
C24 C19 C20 C28 178.45(19) . . . . ?
C28 C20 C21 C22 -178.8(2) . . . . ?
C31 N2 C1 Ag1 -1.7(2) . . . . ?
C31 N2 C1 N3 -179.98(15) . . . . ?
C31 N2 C18 C17 179.83(17) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C31 C32 C37 C38 -91.1(2) . . . . ?
C31 C32 C37 C39 145.51(18) . . . . ?
C31 C36 C40 C41 -122.2(3) . . . . ?
C31 C36 C40 C42 114.2(2) . . . . ?
C32 C31 C36 C35 -1.7(3) . . . . ?
C32 C31 C36 C40 179.3(2) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C32 C37 C38 88.2(2) . . . . ?
C33 C32 C37 C39 -35.2(3) . . . . ?
C33 C34 C35 C36 1.6(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C35 C36 C40 178.7(2) . . . . ?
C35 C36 C40 C41 58.8(3) . . . . ?
C35 C36 C40 C42 -64.8(3) . . . . ?
C36 C31 C32 C33 2.4(3) . . . . ?
C36 C31 C32 C37 -178.25(18) . . . . ?
C37 C32 C33 C34 179.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT042_k1162_0m            
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PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: One cocrystallized molecule of dichloromethane was 
found disordered  and close to a crystallographic inversion center 
(ratio 0.57:0.43 for part -1/part -2), 
accounting for 0.5 DCM per asymmetric unit.
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