# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2058012'
loop_
_audit_author_name
_audit_author_address
'Anupam Sarkar'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Ag6 Cd2 N14 O22 S6'
_chemical_formula_weight         2187.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5557(5)
_cell_length_b                   12.7795(7)
_cell_length_c                   12.8750(7)
_cell_angle_alpha                61.256(6)
_cell_angle_beta                 72.894(4)
_cell_angle_gamma                84.428(4)
_cell_volume                     1728.75(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6081
_cell_measurement_theta_min      3.296
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_F_000             1058.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.524
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13492
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6081
_reflns_number_gt                5530
_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    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0370P)²+8.5779P] 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         6081
_refine_ls_number_parameters     427
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_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
Cd1 Cd 1.000000 0.000000 0.000000 0.01314(12) Uani 1 2 d S . P . .
Cd2 Cd 0.000000 0.500000 0.000000 0.01966(13) Uani 1 2 d S . P . .
Ag1 Ag 0.59336(3) 0.38013(3) -0.07718(3) 0.01740(10) Uani 1 1 d . . . . .
Ag2 Ag 0.40921(3) 0.30640(4) 0.15780(4) 0.02033(11) Uani 1 1 d . . . . .
Ag3 Ag 0.58215(3) 0.45354(3) 0.14919(3) 0.01784(10) Uani 1 1 d . . . . .
S1 S 0.32931(9) 0.34104(10) -0.01024(11) 0.0146(2) Uani 1 1 d . . . . .
S2 S 0.68519(10) 0.30534(10) 0.09022(11) 0.0143(2) Uani 1 1 d . . . . .
S3 S 0.31627(10) 0.42812(11) 0.25918(11) 0.0157(2) Uani 1 1 d . . . . .
O1 O 0.1462(3) 0.0843(3) 0.0243(3) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.1722(3) 0.2716(3) -0.1300(3) 0.0186(7) Uani 1 1 d . . . . .
O3 O 0.8478(3) 0.0374(4) 0.1294(4) 0.0322(10) Uani 1 1 d . . . . .
O4 O 0.8723(3) 0.1369(4) 0.2234(4) 0.0338(10) Uani 1 1 d . . . . .
O5 O 0.1296(3) 0.4348(4) 0.5521(3) 0.0315(9) Uani 1 1 d . . . . .
O6 O 0.1388(4) 0.2656(4) 0.5443(4) 0.0466(12) Uani 1 1 d . . . . .
O7 O 0.0201(3) 0.6776(3) 0.0067(4) 0.0289(9) Uani 1 1 d . . . . .
O8 O 0.7660(8) 0.1399(12) 0.4296(9) 0.174(6) Uani 1 1 d D . . . .
O9 O 0.7930(8) 0.1522(8) 0.6205(8) 0.138(4) Uani 1 1 d D . . . .
O10 O 0.0966(9) 0.0730(8) 0.2610(7) 0.136(4) Uani 1 1 d . . . . .
O11 O 0.1781(8) 0.1132(6) 0.4278(9) 0.114(3) Uani 1 1 d . . . . .
N1 N 0.5076(3) 0.2452(4) -0.1006(4) 0.0174(9) Uani 1 1 d . . . . .
N2 N 0.5098(3) 0.1514(4) 0.2527(4) 0.0173(9) Uani 1 1 d . . . . .
N3 N 0.4893(3) 0.4015(4) 0.3506(4) 0.0166(9) Uani 1 1 d . . . . .
N4 N 1.0104(3) -0.1710(4) 0.1722(4) 0.0165(9) Uani 1 1 d . . . . .
H4A H 0.952835 -0.208524 0.233085 0.020 Uiso 1 1 calc R U . . .
N5 N 1.0930(4) -0.3344(4) 0.3987(4) 0.0265(10) Uani 1 1 d . . . . .
H5A H 1.098462 -0.407318 0.458189 0.040 Uiso 1 1 calc R U . . .
H5B H 1.135358 -0.282257 0.398417 0.040 Uiso 1 1 calc R U . . .
H5C H 1.022220 -0.314423 0.412292 0.040 Uiso 1 1 calc R U . . .
N6 N 0.0870(4) 0.4093(5) 0.1572(4) 0.0334(12) Uani 1 1 d . . . . .
H6 H 0.157813 0.409412 0.147046 0.040 Uiso 1 1 calc R U . . .
N7 N -0.1470(4) 0.4518(4) 0.1783(4) 0.0237(10) Uani 1 1 d . . . . .
H7 H -0.216784 0.448782 0.184309 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3949(4) 0.2447(4) -0.0702(4) 0.0144(10) Uani 1 1 d . . . . .
C2 C 0.3311(4) 0.1680(4) -0.0799(4) 0.0133(10) Uani 1 1 d . . . . .
C3 C 0.3859(4) 0.0851(4) -0.1152(5) 0.0190(11) Uani 1 1 d . . . . .
H3 H 0.345192 0.029779 -0.117832 0.023 Uiso 1 1 calc R U . . .
C4 C 0.5006(4) 0.0855(5) -0.1462(5) 0.0217(11) Uani 1 1 d . . . . .
H4 H 0.538595 0.031574 -0.171184 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5579(4) 0.1680(5) -0.1393(5) 0.0197(11) Uani 1 1 d . . . . .
H5 H 0.635472 0.169886 -0.162820 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2060(4) 0.1757(4) -0.0595(4) 0.0141(10) Uani 1 1 d . . . . .
C7 C 0.6225(4) 0.1643(4) 0.2098(4) 0.0142(10) Uani 1 1 d . . . . .
C8 C 0.6896(4) 0.0691(4) 0.2575(4) 0.0159(10) Uani 1 1 d . . . . .
C9 C 0.6389(4) -0.0394(4) 0.3546(5) 0.0206(11) Uani 1 1 d . . . . .
H9 H 0.682044 -0.103555 0.388511 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5238(5) -0.0515(5) 0.4005(5) 0.0252(12) Uani 1 1 d . . . . .
H10 H 0.488396 -0.123184 0.466108 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4632(5) 0.0451(5) 0.3469(5) 0.0250(12) Uani 1 1 d . . . . .
H11 H 0.385769 0.036506 0.377199 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8139(4) 0.0823(4) 0.1996(5) 0.0196(11) Uani 1 1 d . . . . .
C13 C 0.3768(4) 0.3956(4) 0.3787(4) 0.0147(10) Uani 1 1 d . . . . .
C14 C 0.3092(4) 0.3672(4) 0.4978(4) 0.0174(10) Uani 1 1 d . . . . .
C15 C 0.3602(5) 0.3482(5) 0.5866(5) 0.0237(12) Uani 1 1 d . . . . .
H15 H 0.316891 0.332349 0.665377 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4752(5) 0.3528(5) 0.5591(5) 0.0253(12) Uani 1 1 d . . . . .
H16 H 0.510444 0.338397 0.618594 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5362(4) 0.3796(5) 0.4393(5) 0.0230(11) Uani 1 1 d . . . . .
H17 H 0.613692 0.382409 0.419867 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1829(4) 0.3549(5) 0.5319(4) 0.0245(12) Uani 1 1 d . . . . .
C19 C 1.1247(4) -0.2119(5) 0.1702(5) 0.0183(10) Uani 1 1 d . . . . .
H19A H 1.168364 -0.153254 0.170097 0.022 Uiso 1 1 calc R U . . .
H19B H 1.158407 -0.215479 0.093934 0.022 Uiso 1 1 calc R U . . .
C20 C 1.1309(5) -0.3329(5) 0.2778(5) 0.0240(12) Uani 1 1 d . . . . .
H20A H 1.085502 -0.391356 0.279713 0.029 Uiso 1 1 calc R U . . .
H20B H 1.207465 -0.356680 0.264756 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0002(5) 0.3512(6) 0.2776(5) 0.0340(14) Uani 1 1 d . . . . .
H21A H 0.031254 0.338569 0.343219 0.041 Uiso 1 1 calc R U . . .
H21B H -0.023318 0.273846 0.292743 0.041 Uiso 1 1 calc R U . . .
C22 C -0.0994(4) 0.4275(5) 0.2789(5) 0.0271(12) Uani 1 1 d . . . . .
H22A H -0.155791 0.386748 0.357588 0.032 Uiso 1 1 calc R U . . .
H22B H -0.076838 0.502456 0.270175 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.272(4) 2_755 ?
Cd1 N4 2.272(4) . ?
Cd1 O3 2.318(4) . ?
Cd1 O3 2.318(4) 2_755 ?
Cd1 O1 2.381(3) 1_655 ?
Cd1 O1 2.381(3) 2_655 ?
Cd2 N7 2.329(4) . ?
Cd2 N7 2.329(4) 2_565 ?
Cd2 N6 2.331(5) . ?
Cd2 N6 2.331(5) 2_565 ?
Cd2 O7 2.352(4) . ?
Cd2 O7 2.352(4) 2_565 ?
Ag1 N1 2.297(4) . ?
Ag1 S2 2.4808(12) . ?
Ag1 S3 2.4973(13) 2_665 ?
Ag1 Ag3 2.9377(5) 2_665 ?
Ag1 Ag2 2.9921(6) . ?
Ag2 N2 2.260(4) . ?
Ag2 S1 2.4806(12) . ?
Ag2 S3 2.4878(12) . ?
Ag2 Ag3 2.9518(5) . ?
Ag3 N3 2.289(4) . ?
Ag3 S2 2.4832(12) . ?
Ag3 S1 2.4916(12) 2_665 ?
S1 C1 1.771(5) . ?
S2 C7 1.770(5) . ?
S3 C13 1.770(5) . ?
O1 C6 1.255(6) . ?
O2 C6 1.250(6) . ?
O3 C12 1.246(6) . ?
O4 C12 1.246(7) . ?
O5 C18 1.256(7) . ?
O6 C18 1.237(7) . ?
N1 C5 1.337(6) . ?
N1 C1 1.352(6) . ?
N2 C11 1.346(7) . ?
N2 C7 1.354(6) . ?
N3 C17 1.337(7) . ?
N3 C13 1.351(6) . ?
N4 C19 1.476(6) . ?
N4 H4A 0.8600 . ?
N5 C20 1.479(7) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 C21 1.482(7) . ?
N6 H6 0.8600 . ?
N7 C22 1.471(7) . ?
N7 H7 0.8600 . ?
C1 C2 1.395(7) . ?
C2 C3 1.393(7) . ?
C2 C6 1.516(6) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.398(7) . ?
C8 C9 1.388(7) . ?
C8 C12 1.505(7) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.401(7) . ?
C14 C15 1.382(7) . ?
C14 C18 1.519(7) . ?
C15 C16 1.381(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.516(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 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
N4 Cd1 N4 180.0 2_755 . ?
N4 Cd1 O3 94.22(14) 2_755 . ?
N4 Cd1 O3 85.78(14) . . ?
N4 Cd1 O3 85.78(14) 2_755 2_755 ?
N4 Cd1 O3 94.22(14) . 2_755 ?
O3 Cd1 O3 180.0 . 2_755 ?
N4 Cd1 O1 92.44(13) 2_755 1_655 ?
N4 Cd1 O1 87.56(13) . 1_655 ?
O3 Cd1 O1 99.68(14) . 1_655 ?
O3 Cd1 O1 80.32(14) 2_755 1_655 ?
N4 Cd1 O1 87.56(13) 2_755 2_655 ?
N4 Cd1 O1 92.44(13) . 2_655 ?
O3 Cd1 O1 80.32(14) . 2_655 ?
O3 Cd1 O1 99.68(14) 2_755 2_655 ?
O1 Cd1 O1 180.00(17) 1_655 2_655 ?
N7 Cd2 N7 180.0 . 2_565 ?
N7 Cd2 N6 76.71(16) . . ?
N7 Cd2 N6 103.29(16) 2_565 . ?
N7 Cd2 N6 103.29(16) . 2_565 ?
N7 Cd2 N6 76.71(16) 2_565 2_565 ?
N6 Cd2 N6 180.0 . 2_565 ?
N7 Cd2 O7 84.58(15) . . ?
N7 Cd2 O7 95.42(15) 2_565 . ?
N6 Cd2 O7 86.13(17) . . ?
N6 Cd2 O7 93.87(17) 2_565 . ?
N7 Cd2 O7 95.42(15) . 2_565 ?
N7 Cd2 O7 84.58(15) 2_565 2_565 ?
N6 Cd2 O7 93.87(17) . 2_565 ?
N6 Cd2 O7 86.13(17) 2_565 2_565 ?
O7 Cd2 O7 180.0 . 2_565 ?
N1 Ag1 S2 119.08(11) . . ?
N1 Ag1 S3 121.05(11) . 2_665 ?
S2 Ag1 S3 112.53(4) . 2_665 ?
N1 Ag1 Ag3 89.29(10) . 2_665 ?
S2 Ag1 Ag3 135.64(3) . 2_665 ?
S3 Ag1 Ag3 71.63(3) 2_665 2_665 ?
N1 Ag1 Ag2 85.30(10) . . ?
S2 Ag1 Ag2 73.91(3) . . ?
S3 Ag1 Ag2 136.78(3) 2_665 . ?
Ag3 Ag1 Ag2 75.549(15) 2_665 . ?
N2 Ag2 S1 127.12(10) . . ?
N2 Ag2 S3 119.99(10) . . ?
S1 Ag2 S3 110.38(4) . . ?
N2 Ag2 Ag3 84.45(10) . . ?
S1 Ag2 Ag3 128.17(3) . . ?
S3 Ag2 Ag3 71.50(3) . . ?
N2 Ag2 Ag1 88.54(10) . . ?
S1 Ag2 Ag1 70.74(3) . . ?
S3 Ag2 Ag1 129.00(3) . . ?
Ag3 Ag2 Ag1 70.456(14) . . ?
N3 Ag3 S2 121.37(10) . . ?
N3 Ag3 S1 118.74(10) . 2_665 ?
S2 Ag3 S1 111.90(4) . 2_665 ?
N3 Ag3 Ag1 87.97(10) . 2_665 ?
S2 Ag3 Ag1 136.51(3) . 2_665 ?
S1 Ag3 Ag1 71.57(3) 2_665 2_665 ?
N3 Ag3 Ag2 87.05(10) . . ?
S2 Ag3 Ag2 74.62(3) . . ?
S1 Ag3 Ag2 136.88(3) 2_665 . ?
Ag1 Ag3 Ag2 75.909(14) 2_665 . ?
C1 S1 Ag2 106.87(16) . . ?
C1 S1 Ag3 109.33(16) . 2_665 ?
Ag2 S1 Ag3 93.87(4) . 2_665 ?
C7 S2 Ag1 109.33(16) . . ?
C7 S2 Ag3 105.34(16) . . ?
Ag1 S2 Ag3 87.37(4) . . ?
C13 S3 Ag2 107.07(16) . . ?
C13 S3 Ag1 107.86(16) . 2_665 ?
Ag2 S3 Ag1 93.21(4) . 2_665 ?
C6 O1 Cd1 124.5(3) . 1_455 ?
C12 O3 Cd1 146.9(4) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Ag1 126.5(3) . . ?
C1 N1 Ag1 115.4(3) . . ?
C11 N2 C7 118.2(4) . . ?
C11 N2 Ag2 123.2(3) . . ?
C7 N2 Ag2 118.5(3) . . ?
C17 N3 C13 118.6(4) . . ?
C17 N3 Ag3 126.0(3) . . ?
C13 N3 Ag3 115.4(3) . . ?
C19 N4 Cd1 114.1(3) . . ?
C19 N4 H4A 123.0 . . ?
Cd1 N4 H4A 123.0 . . ?
C20 N5 H5A 109.5 . . ?
C20 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C20 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C21 N6 Cd2 108.8(3) . . ?
C21 N6 H6 125.6 . . ?
Cd2 N6 H6 125.6 . . ?
C22 N7 Cd2 107.9(3) . . ?
C22 N7 H7 126.0 . . ?
Cd2 N7 H7 126.0 . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 S1 117.5(4) . . ?
C2 C1 S1 120.4(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C6 119.2(4) . . ?
C1 C2 C6 122.5(4) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 118.4(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C6 O1 126.0(4) . . ?
O2 C6 C2 116.9(4) . . ?
O1 C6 C2 117.1(4) . . ?
N2 C7 C8 121.5(4) . . ?
N2 C7 S2 118.7(4) . . ?
C8 C7 S2 119.8(4) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C12 120.7(4) . . ?
C7 C8 C12 120.4(4) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.4(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.4(5) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
O3 C12 O4 126.4(5) . . ?
O3 C12 C8 114.8(5) . . ?
O4 C12 C8 118.9(4) . . ?
N3 C13 C14 121.6(4) . . ?
N3 C13 S3 117.9(4) . . ?
C14 C13 S3 120.5(4) . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C18 119.6(4) . . ?
C13 C14 C18 122.0(4) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 117.6(5) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N3 C17 C16 123.3(5) . . ?
N3 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
O6 C18 O5 124.1(5) . . ?
O6 C18 C14 119.1(5) . . ?
O5 C18 C14 116.7(5) . . ?
N4 C19 C20 114.3(4) . . ?
N4 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N4 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N5 C20 C19 113.4(4) . . ?
N5 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N6 C21 C22 110.9(5) . . ?
N6 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N7 C22 C21 111.2(5) . . ?
N7 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N7 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?

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
C5 N1 C1 C2 -0.9(7) . . . . ?
Ag1 N1 C1 C2 179.8(3) . . . . ?
C5 N1 C1 S1 176.3(4) . . . . ?
Ag1 N1 C1 S1 -3.0(5) . . . . ?
Ag2 S1 C1 N1 -49.9(4) . . . . ?
Ag3 S1 C1 N1 50.5(4) 2_665 . . . ?
Ag2 S1 C1 C2 127.3(4) . . . . ?
Ag3 S1 C1 C2 -132.2(3) 2_665 . . . ?
N1 C1 C2 C3 3.8(7) . . . . ?
S1 C1 C2 C3 -173.3(4) . . . . ?
N1 C1 C2 C6 -173.2(4) . . . . ?
S1 C1 C2 C6 9.7(6) . . . . ?
C1 C2 C3 C4 -3.7(7) . . . . ?
C6 C2 C3 C4 173.4(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C1 N1 C5 C4 -2.1(7) . . . . ?
Ag1 N1 C5 C4 177.1(4) . . . . ?
C3 C4 C5 N1 2.0(8) . . . . ?
Cd1 O1 C6 O2 46.2(7) 1_455 . . . ?
Cd1 O1 C6 C2 -131.7(3) 1_455 . . . ?
C3 C2 C6 O2 -116.3(5) . . . . ?
C1 C2 C6 O2 60.7(6) . . . . ?
C3 C2 C6 O1 61.8(6) . . . . ?
C1 C2 C6 O1 -121.3(5) . . . . ?
C11 N2 C7 C8 2.7(7) . . . . ?
Ag2 N2 C7 C8 -174.8(3) . . . . ?
C11 N2 C7 S2 -177.5(4) . . . . ?
Ag2 N2 C7 S2 5.0(5) . . . . ?
Ag1 S2 C7 N2 -48.5(4) . . . . ?
Ag3 S2 C7 N2 44.1(4) . . . . ?
Ag1 S2 C7 C8 131.3(3) . . . . ?
Ag3 S2 C7 C8 -136.1(3) . . . . ?
N2 C7 C8 C9 -2.7(7) . . . . ?
S2 C7 C8 C9 177.5(4) . . . . ?
N2 C7 C8 C12 173.7(4) . . . . ?
S2 C7 C8 C12 -6.1(6) . . . . ?
C7 C8 C9 C10 0.9(7) . . . . ?
C12 C8 C9 C10 -175.5(5) . . . . ?
C8 C9 C10 C11 0.7(8) . . . . ?
C7 N2 C11 C10 -1.0(7) . . . . ?
Ag2 N2 C11 C10 176.4(4) . . . . ?
C9 C10 C11 N2 -0.7(8) . . . . ?
Cd1 O3 C12 O4 1.5(10) . . . . ?
Cd1 O3 C12 C8 -179.6(4) . . . . ?
C9 C8 C12 O3 75.9(6) . . . . ?
C7 C8 C12 O3 -100.5(5) . . . . ?
C9 C8 C12 O4 -105.1(6) . . . . ?
C7 C8 C12 O4 78.6(6) . . . . ?
C17 N3 C13 C14 0.0(7) . . . . ?
Ag3 N3 C13 C14 -178.7(3) . . . . ?
C17 N3 C13 S3 178.7(4) . . . . ?
Ag3 N3 C13 S3 0.0(5) . . . . ?
Ag2 S3 C13 N3 50.2(4) . . . . ?
Ag1 S3 C13 N3 -49.1(4) 2_665 . . . ?
Ag2 S3 C13 C14 -131.1(4) . . . . ?
Ag1 S3 C13 C14 129.7(4) 2_665 . . . ?
N3 C13 C14 C15 1.8(7) . . . . ?
S3 C13 C14 C15 -176.9(4) . . . . ?
N3 C13 C14 C18 -177.2(5) . . . . ?
S3 C13 C14 C18 4.1(7) . . . . ?
C13 C14 C15 C16 -2.5(7) . . . . ?
C18 C14 C15 C16 176.6(5) . . . . ?
C14 C15 C16 C17 1.5(8) . . . . ?
C13 N3 C17 C16 -1.1(7) . . . . ?
Ag3 N3 C17 C16 177.4(4) . . . . ?
C15 C16 C17 N3 0.4(8) . . . . ?
C15 C14 C18 O6 -105.4(6) . . . . ?
C13 C14 C18 O6 73.6(7) . . . . ?
C15 C14 C18 O5 70.9(6) . . . . ?
C13 C14 C18 O5 -110.0(5) . . . . ?
Cd1 N4 C19 C20 -173.4(3) . . . . ?
N4 C19 C20 N5 -64.7(6) . . . . ?
Cd2 N6 C21 C22 -38.9(6) . . . . ?
Cd2 N7 C22 C21 -43.7(5) . . . . ?
N6 C21 C22 N7 57.4(7) . . . . ?

_refine_diff_density_max         2.057
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.141



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2058014'
loop_
_audit_author_name
_audit_author_address
'Anupam Sarkar'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 Cd Cu6 N12 O22 S6'
_chemical_formula_weight         1754.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6027(5)
_cell_length_b                   12.0784(4)
_cell_length_c                   12.2986(5)
_cell_angle_alpha                64.612(4)
_cell_angle_beta                 82.183(4)
_cell_angle_gamma                75.630(4)
_cell_volume                     1507.52(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9239
_cell_measurement_theta_min      3.368
_cell_measurement_theta_max      30.256

_exptl_crystal_description       block-shaped
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not-measured
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             874
_exptl_transmission_factor_min   0.527
_exptl_transmission_factor_max   0.762
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14200
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9239
_reflns_number_gt                6832
_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    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0512P)²+7.2342P] 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         9239
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.004
_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
Cu2 Cu 0.87801(4) 1.03391(4) 0.85486(4) 0.01226(10) Uani 1 1 d . . . . .
Cu1 Cu 1.08775(4) 0.85399(4) 0.93008(4) 0.01137(10) Uani 1 1 d . . . . .
S3 S 1.20554(7) 0.81094(7) 1.08210(7) 0.01084(15) Uani 1 1 d . . . . .
S2 S 1.13866(7) 1.03087(7) 0.79092(7) 0.01128(15) Uani 1 1 d . . . . .
S1 S 0.83266(7) 0.85018(7) 0.98600(7) 0.01098(15) Uani 1 1 d . . . . .
C1 C 0.9015(3) 0.7377(3) 0.9273(3) 0.0092(6) Uani 1 1 d . . . . .
C3 C 0.9116(3) 0.5701(3) 0.8674(3) 0.0125(6) Uani 1 1 d . . . . .
H3 H 0.875847 0.514381 0.857329 0.015 Uiso 1 1 calc R U . . .
C4 C 1.0310(3) 0.5668(3) 0.8386(3) 0.0131(6) Uani 1 1 d . . . . .
H4 H 1.075916 0.511037 0.807398 0.016 Uiso 1 1 calc R U . . .
N2 N 0.9355(3) 1.0922(3) 0.6809(3) 0.0137(5) Uani 1 1 d . . . . .
C7 C 1.0541(3) 1.0850(3) 0.6625(3) 0.0124(6) Uani 1 1 d . . . . .
C2 C 0.8433(3) 0.6560(3) 0.9118(3) 0.0094(6) Uani 1 1 d . . . . .
C5 C 1.0822(3) 0.6493(3) 0.8575(3) 0.0128(6) Uani 1 1 d . . . . .
H5 H 1.163061 0.646703 0.839730 0.015 Uiso 1 1 calc R U . . .
Cd1 Cd 0.500000 0.500000 1.000000 0.01119(8) Uani 1 2 d S . P . .
Cu3 Cu 0.94904(4) 0.82839(4) 1.12913(4) 0.01427(10) Uani 1 1 d . . . . .
N4 N 0.4108(3) 0.7033(3) 0.8917(2) 0.0140(6) Uani 1 1 d . . . . .
H4A H 0.389717 0.753375 0.927139 0.017 Uiso 1 1 calc R U . . .
N1 N 1.0203(3) 0.7324(3) 0.9002(2) 0.0109(5) Uani 1 1 d . . . . .
O6 O 1.4615(2) 0.5401(3) 1.1774(2) 0.0225(6) Uani 1 1 d . . . . .
N3 N 1.0614(3) 0.6704(3) 1.2350(2) 0.0120(5) Uani 1 1 d . . . . .
O3 O 1.2955(3) 1.0305(3) 0.4824(2) 0.0238(6) Uani 1 1 d . . . . .
O5 O 1.4310(3) 0.6572(3) 1.2817(2) 0.0230(6) Uani 1 1 d . . . . .
O4 O 1.2894(2) 1.1744(3) 0.5520(2) 0.0205(5) Uani 1 1 d . . . . .
C11 C 0.8668(3) 1.1383(3) 0.5849(3) 0.0204(7) Uani 1 1 d . . . . .
H11 H 0.784841 1.146848 0.597748 0.024 Uiso 1 1 calc R U . . .
C17 C 1.0344(3) 0.5680(3) 1.3296(3) 0.0158(7) Uani 1 1 d . . . . .
H17 H 0.954797 0.564686 1.350312 0.019 Uiso 1 1 calc R U . . .
C18 C 1.3970(3) 0.5925(3) 1.2399(3) 0.0158(7) Uani 1 1 d . . . . .
C8 C 1.1077(3) 1.1183(3) 0.5463(3) 0.0146(6) Uani 1 1 d . . . . .
C12 C 1.2413(3) 1.1066(3) 0.5263(3) 0.0160(7) Uani 1 1 d . . . . .
C14 C 1.2694(3) 0.5782(3) 1.2704(3) 0.0133(6) Uani 1 1 d . . . . .
C13 C 1.1768(3) 0.6747(3) 1.2061(3) 0.0116(6) Uani 1 1 d . . . . .
C9 C 1.0356(4) 1.1609(4) 0.4486(3) 0.0226(8) Uani 1 1 d . . . . .
H9 H 1.069005 1.180851 0.371179 0.027 Uiso 1 1 calc R U . . .
O1 O 0.6391(2) 0.7549(2) 0.9229(2) 0.0175(5) Uani 1 1 d . . . . .
O2 O 0.6870(2) 0.5472(2) 0.9766(2) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.3877(3) 0.7521(3) 0.7616(3) 0.0141(6) Uani 1 1 d . . . . .
H19A H 0.329247 0.830585 0.737173 0.017 Uiso 1 1 calc R U . . .
H19B H 0.356554 0.692553 0.746802 0.017 Uiso 1 1 calc R U . . .
C6 C 0.7124(3) 0.6533(3) 0.9401(3) 0.0116(6) Uani 1 1 d . . . . .
C16 C 1.1212(4) 0.4686(3) 1.3963(3) 0.0185(7) Uani 1 1 d . . . . .
H16 H 1.100260 0.399000 1.460069 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5033(3) 0.7727(3) 0.6895(3) 0.0157(7) Uani 1 1 d . . . . .
H20A H 0.534010 0.832437 0.704469 0.019 Uiso 1 1 calc R U . . .
H20B H 0.561786 0.694232 0.714992 0.019 Uiso 1 1 calc R U . . .
C15 C 1.2397(4) 0.4739(3) 1.3670(3) 0.0195(7) Uani 1 1 d . . . . .
H15 H 1.299196 0.408167 1.411514 0.023 Uiso 1 1 calc R U . . .
N5 N 0.4840(3) 0.8208(3) 0.5584(3) 0.0158(6) Uani 1 1 d . . . . .
H5A H 0.552531 0.832369 0.517428 0.024 Uiso 1 1 calc R U . . .
H5B H 0.456792 0.765430 0.544646 0.024 Uiso 1 1 calc R U . . .
H5C H 0.431087 0.893333 0.534908 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9126(4) 1.1733(4) 0.4683(3) 0.0251(8) Uani 1 1 d . . . . .
H10 H 0.862541 1.204539 0.404024 0.030 Uiso 1 1 calc R U . . .
O9 O 1.3083(3) 0.4996(3) 0.7186(3) 0.0304(7) Uani 1 1 d . . . . .
O8 O 0.6531(3) 0.9805(3) 0.7358(3) 0.0347(7) Uani 1 1 d . . . . .
O7 O 0.4104(4) 0.6511(3) 0.5111(3) 0.0469(10) Uani 1 1 d . . . . .
O10 O 1.2738(5) 1.2811(5) 0.7124(4) 0.0737(17) Uani 1 1 d . . . . .
C21 C 0.4696(4) 0.9435(4) 1.0278(4) 0.0351(10) Uani 1 1 d . . . . .
H21A H 0.387894 0.970843 1.051029 0.042 Uiso 1 1 calc R U . . .
H21B H 0.468076 0.911861 0.967750 0.042 Uiso 1 1 calc R U . . .
O11 O 0.4205(10) 1.0226(12) 0.7675(13) 0.212(5) Uani 1 1 d . . . . .
N6 N 0.5262(9) 0.8499(7) 1.1255(8) 0.163(6) Uani 1 1 d . . . . .
H6A H 0.488542 0.786570 1.154877 0.244 Uiso 1 1 calc R U . . .
H6B H 0.600816 0.823413 1.104243 0.244 Uiso 1 1 calc R U . . .
H6C H 0.526510 0.878073 1.181419 0.244 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
Cu2 N2 2.017(3) . ?
Cu2 S1 2.2544(9) . ?
Cu2 S3 2.2787(9) 2_777 ?
Cu2 Cu1 2.7864(6) . ?
Cu2 Cu3 2.9794(6) 2_777 ?
Cu1 N1 2.003(3) . ?
Cu1 S2 2.2491(9) . ?
Cu1 S3 2.2677(9) . ?
Cu1 Cu3 2.6842(6) . ?
S3 C13 1.768(3) . ?
S2 C7 1.761(4) . ?
S2 Cu3 2.2792(9) 2_777 ?
S1 C1 1.775(3) . ?
S1 Cu3 2.2504(9) . ?
C1 N1 1.365(4) . ?
C1 C2 1.412(4) . ?
C3 C4 1.377(5) . ?
C3 C2 1.401(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
N2 C11 1.346(5) . ?
N2 C7 1.351(4) . ?
C7 C8 1.407(5) . ?
C2 C6 1.516(5) . ?
C5 N1 1.338(4) . ?
C5 H5 0.9300 . ?
Cd1 N4 2.277(3) . ?
Cd1 N4 2.277(3) 2_667 ?
Cd1 O2 2.327(2) . ?
Cd1 O2 2.327(2) 2_667 ?
Cd1 O6 2.393(3) 1_455 ?
Cd1 O6 2.393(3) 2_767 ?
Cu3 N3 2.033(3) . ?
N4 C19 1.486(4) . ?
N4 H4A 0.8600 . ?
O6 C18 1.255(4) . ?
N3 C13 1.347(4) . ?
N3 C17 1.356(4) . ?
O3 C12 1.256(4) . ?
O5 C18 1.259(5) . ?
O4 C12 1.256(5) . ?
C11 C10 1.379(5) . ?
C11 H11 0.9300 . ?
C17 C16 1.382(5) . ?
C17 H17 0.9300 . ?
C18 C14 1.510(5) . ?
C8 C9 1.391(5) . ?
C8 C12 1.517(5) . ?
C14 C15 1.392(5) . ?
C14 C13 1.399(5) . ?
C9 C10 1.396(6) . ?
C9 H9 0.9300 . ?
O1 C6 1.259(4) . ?
O2 C6 1.262(4) . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 C15 1.383(6) . ?
C16 H16 0.9300 . ?
C20 N5 1.489(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 H15 0.9300 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
C10 H10 0.9300 . ?
C21 N6 1.354(8) . ?
C21 C21 1.541(9) 2_677 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?

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 Cu2 S1 131.30(9) . . ?
N2 Cu2 S3 115.47(8) . 2_777 ?
S1 Cu2 S3 110.73(3) . 2_777 ?
N2 Cu2 Cu1 91.75(9) . . ?
S1 Cu2 Cu1 70.83(2) . . ?
S3 Cu2 Cu1 127.94(3) 2_777 . ?
N2 Cu2 Cu3 83.47(8) . 2_777 ?
S1 Cu2 Cu3 130.51(3) . 2_777 ?
S3 Cu2 Cu3 66.07(2) 2_777 2_777 ?
Cu1 Cu2 Cu3 74.869(16) . 2_777 ?
N1 Cu1 S2 126.93(8) . . ?
N1 Cu1 S3 127.28(8) . . ?
S2 Cu1 S3 100.49(3) . . ?
N1 Cu1 Cu3 92.24(8) . . ?
S2 Cu1 Cu3 127.31(3) . . ?
S3 Cu1 Cu3 71.88(2) . . ?
N1 Cu1 Cu2 90.21(8) . . ?
S2 Cu1 Cu2 72.67(3) . . ?
S3 Cu1 Cu2 129.00(3) . . ?
Cu3 Cu1 Cu2 73.739(17) . . ?
C13 S3 Cu1 108.55(12) . . ?
C13 S3 Cu2 102.83(11) . 2_777 ?
Cu1 S3 Cu2 102.72(3) . 2_777 ?
C7 S2 Cu1 108.73(11) . . ?
C7 S2 Cu3 101.64(11) . 2_777 ?
Cu1 S2 Cu3 101.56(3) . 2_777 ?
C1 S1 Cu3 107.88(11) . . ?
C1 S1 Cu2 106.58(10) . . ?
Cu3 S1 Cu2 93.58(3) . . ?
N1 C1 C2 120.9(3) . . ?
N1 C1 S1 114.2(2) . . ?
C2 C1 S1 124.8(2) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C11 N2 C7 118.8(3) . . ?
C11 N2 Cu2 126.0(2) . . ?
C7 N2 Cu2 115.2(2) . . ?
N2 C7 C8 121.6(3) . . ?
N2 C7 S2 116.8(2) . . ?
C8 C7 S2 121.6(3) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 C6 117.3(3) . . ?
C1 C2 C6 125.1(3) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N4 Cd1 N4 180.0 . 2_667 ?
N4 Cd1 O2 92.91(10) . . ?
N4 Cd1 O2 87.09(10) 2_667 . ?
N4 Cd1 O2 87.09(10) . 2_667 ?
N4 Cd1 O2 92.91(10) 2_667 2_667 ?
O2 Cd1 O2 180.0 . 2_667 ?
N4 Cd1 O6 88.49(10) . 1_455 ?
N4 Cd1 O6 91.51(10) 2_667 1_455 ?
O2 Cd1 O6 89.90(9) . 1_455 ?
O2 Cd1 O6 90.10(9) 2_667 1_455 ?
N4 Cd1 O6 91.51(10) . 2_767 ?
N4 Cd1 O6 88.49(10) 2_667 2_767 ?
O2 Cd1 O6 90.10(9) . 2_767 ?
O2 Cd1 O6 89.90(9) 2_667 2_767 ?
O6 Cd1 O6 180.0 1_455 2_767 ?
N3 Cu3 S1 127.64(8) . . ?
N3 Cu3 S2 117.22(8) . 2_777 ?
S1 Cu3 S2 108.82(3) . 2_777 ?
N3 Cu3 Cu1 93.32(8) . . ?
S1 Cu3 Cu1 72.93(2) . . ?
S2 Cu3 Cu1 131.05(3) 2_777 . ?
N3 Cu3 Cu2 85.81(8) . 2_777 ?
S1 Cu3 Cu2 135.65(3) . 2_777 ?
S2 Cu3 Cu2 68.47(2) 2_777 2_777 ?
Cu1 Cu3 Cu2 77.468(16) . 2_777 ?
C19 N4 Cd1 122.0(2) . . ?
C19 N4 H4A 119.0 . . ?
Cd1 N4 H4A 119.0 . . ?
C5 N1 C1 119.5(3) . . ?
C5 N1 Cu1 125.2(2) . . ?
C1 N1 Cu1 115.3(2) . . ?
C18 O6 Cd1 151.5(2) . 1_655 ?
C13 N3 C17 118.5(3) . . ?
C13 N3 Cu3 112.8(2) . . ?
C17 N3 Cu3 128.7(2) . . ?
N2 C11 C10 122.9(4) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N3 C17 C16 122.2(3) . . ?
N3 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
O6 C18 O5 124.6(4) . . ?
O6 C18 C14 119.7(3) . . ?
O5 C18 C14 115.7(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C12 119.9(3) . . ?
C7 C8 C12 121.4(3) . . ?
O3 C12 O4 124.8(3) . . ?
O3 C12 C8 116.7(3) . . ?
O4 C12 C8 118.5(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C18 121.7(3) . . ?
C13 C14 C18 120.1(3) . . ?
N3 C13 C14 122.4(3) . . ?
N3 C13 S3 116.1(2) . . ?
C14 C13 S3 121.5(3) . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C6 O2 Cd1 128.3(2) . . ?
N4 C19 C20 109.0(3) . . ?
N4 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O1 C6 O2 125.7(3) . . ?
O1 C6 C2 118.6(3) . . ?
O2 C6 C2 115.7(3) . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N5 C20 C19 110.6(3) . . ?
N5 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C20 N5 H5A 109.5 . . ?
C20 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C20 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C11 C10 C9 118.7(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N6 C21 C21 112.2(6) . 2_677 ?
N6 C21 H21A 109.2 . . ?
C21 C21 H21A 109.2 2_677 . ?
N6 C21 H21B 109.2 . . ?
C21 C21 H21B 109.2 2_677 . ?
H21A C21 H21B 107.9 . . ?
C21 N6 H6A 109.5 . . ?
C21 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C21 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 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
Cu3 S1 C1 N1 -46.8(2) . . . . ?
Cu2 S1 C1 N1 52.6(2) . . . . ?
Cu3 S1 C1 C2 131.3(3) . . . . ?
Cu2 S1 C1 C2 -129.2(3) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C11 N2 C7 C8 -3.3(5) . . . . ?
Cu2 N2 C7 C8 177.8(2) . . . . ?
C11 N2 C7 S2 177.2(3) . . . . ?
Cu2 N2 C7 S2 -1.7(3) . . . . ?
Cu1 S2 C7 N2 48.8(3) . . . . ?
Cu3 S2 C7 N2 -57.8(3) 2_777 . . . ?
Cu1 S2 C7 C8 -130.7(3) . . . . ?
Cu3 S2 C7 C8 122.7(3) 2_777 . . . ?
C4 C3 C2 C1 -0.9(5) . . . . ?
C4 C3 C2 C6 179.5(3) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
S1 C1 C2 C3 -178.2(2) . . . . ?
N1 C1 C2 C6 179.4(3) . . . . ?
S1 C1 C2 C6 1.4(5) . . . . ?
C3 C4 C5 N1 -1.2(5) . . . . ?
C4 C5 N1 C1 0.2(5) . . . . ?
C4 C5 N1 Cu1 179.9(2) . . . . ?
C2 C1 N1 C5 0.5(4) . . . . ?
S1 C1 N1 C5 178.7(2) . . . . ?
C2 C1 N1 Cu1 -179.3(2) . . . . ?
S1 C1 N1 Cu1 -1.0(3) . . . . ?
C7 N2 C11 C10 3.1(6) . . . . ?
Cu2 N2 C11 C10 -178.2(3) . . . . ?
C13 N3 C17 C16 -0.3(5) . . . . ?
Cu3 N3 C17 C16 -177.7(3) . . . . ?
Cd1 O6 C18 O5 -126.7(5) 1_655 . . . ?
Cd1 O6 C18 C14 54.0(7) 1_655 . . . ?
N2 C7 C8 C9 0.8(5) . . . . ?
S2 C7 C8 C9 -179.8(3) . . . . ?
N2 C7 C8 C12 -178.3(3) . . . . ?
S2 C7 C8 C12 1.2(5) . . . . ?
C9 C8 C12 O3 -62.5(5) . . . . ?
C7 C8 C12 O3 116.5(4) . . . . ?
C9 C8 C12 O4 116.1(4) . . . . ?
C7 C8 C12 O4 -64.9(4) . . . . ?
O6 C18 C14 C15 83.3(4) . . . . ?
O5 C18 C14 C15 -96.0(4) . . . . ?
O6 C18 C14 C13 -100.9(4) . . . . ?
O5 C18 C14 C13 79.8(4) . . . . ?
C17 N3 C13 C14 -0.4(5) . . . . ?
Cu3 N3 C13 C14 177.3(2) . . . . ?
C17 N3 C13 S3 -179.9(2) . . . . ?
Cu3 N3 C13 S3 -2.1(3) . . . . ?
C15 C14 C13 N3 0.6(5) . . . . ?
C18 C14 C13 N3 -175.4(3) . . . . ?
C15 C14 C13 S3 180.0(3) . . . . ?
C18 C14 C13 S3 4.0(4) . . . . ?
Cu1 S3 C13 N3 -46.0(3) . . . . ?
Cu2 S3 C13 N3 62.4(3) 2_777 . . . ?
Cu1 S3 C13 C14 134.6(3) . . . . ?
Cu2 S3 C13 C14 -117.0(3) 2_777 . . . ?
C7 C8 C9 C10 2.1(6) . . . . ?
C12 C8 C9 C10 -178.8(4) . . . . ?
Cd1 N4 C19 C20 -76.8(3) . . . . ?
Cd1 O2 C6 O1 9.5(5) . . . . ?
Cd1 O2 C6 C2 -168.7(2) . . . . ?
C3 C2 C6 O1 -145.9(3) . . . . ?
C1 C2 C6 O1 34.5(5) . . . . ?
C3 C2 C6 O2 32.4(4) . . . . ?
C1 C2 C6 O2 -147.2(3) . . . . ?
N3 C17 C16 C15 0.9(5) . . . . ?
N4 C19 C20 N5 179.6(3) . . . . ?
C17 C16 C15 C14 -0.7(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C18 C14 C15 C16 175.9(3) . . . . ?
N2 C11 C10 C9 -0.2(6) . . . . ?
C8 C9 C10 C11 -2.4(6) . . . . ?

_refine_diff_density_max         2.259
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.137



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2058013'
loop_
_audit_author_name
_audit_author_address
'Anupam Sarkar'
;Indian Institute of Science
India
;
_audit_update_record             
;
2021-01-22 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 Ag6 Cd N12 O22 S6'
_chemical_formula_weight         2020.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8171(11)
_cell_length_b                   12.2377(10)
_cell_length_c                   12.5376(11)
_cell_angle_alpha                65.730(4)
_cell_angle_beta                 81.992(5)
_cell_angle_gamma                76.182(4)
_cell_volume                     1603.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5633
_cell_measurement_theta_min      1.777
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   0.568
_exptl_transmission_factor_max   0.787
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.395
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17411
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.777
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             5633
_reflns_number_gt                4633
_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    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0588P)²+3.9460P] 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         5633
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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
Cd1 Cd 0.000000 0.000000 0.000000 0.03419(13) Uani 1 2 d S . P . .
Ag1 Ag 0.40534(3) -0.35081(3) 0.07333(3) 0.03759(12) Uani 1 1 d . . . . .
Ag3 Ag 0.37658(3) -0.46888(3) -0.15399(3) 0.04247(12) Uani 1 1 d . . . . .
Ag2 Ag 0.55369(4) -0.32418(4) -0.13628(4) 0.05063(14) Uani 1 1 d . . . . .
S2 S 0.27682(9) -0.29970(10) -0.08951(9) 0.0289(2) Uani 1 1 d . . . . .
O3 O 0.0364(4) -0.0601(6) -0.1620(4) 0.0790(15) Uani 1 1 d . . . . .
N4 N 0.0896(4) -0.1941(4) 0.1105(3) 0.0436(10) Uani 1 1 d . . . . .
H4 H 0.111047 -0.243974 0.075812 0.052 Uiso 1 1 calc R U . . .
N2 N 0.4174(3) -0.1612(4) -0.2447(3) 0.0349(9) Uani 1 1 d . . . . .
C7 C 0.3058(4) -0.1684(4) -0.2121(4) 0.0291(9) Uani 1 1 d . . . . .
C10 C 0.3554(5) 0.0291(5) -0.4023(5) 0.0516(14) Uani 1 1 d . . . . .
H10 H 0.374585 0.096555 -0.465794 0.062 Uiso 1 1 calc R U . . .
C8 C 0.2137(4) -0.0787(4) -0.2727(4) 0.0329(10) Uani 1 1 d . . . . .
C11 C 0.4401(5) -0.0636(5) -0.3387(4) 0.0417(11) Uani 1 1 d . . . . .
H11 H 0.517673 -0.058840 -0.361713 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2411(5) 0.0200(5) -0.3699(4) 0.0471(13) Uani 1 1 d . . . . .
H9 H 0.181749 0.080483 -0.413470 0.056 Uiso 1 1 calc R U . . .
C12 C 0.0891(4) -0.0906(5) -0.2374(4) 0.0380(11) Uani 1 1 d . . . . .
C19 C 0.1145(5) -0.2426(5) 0.2342(5) 0.0475(12) Uani 1 1 d . . . . .
H19A H 0.147081 -0.185088 0.249469 0.057 Uiso 1 1 calc R U . . .
H19B H 0.171170 -0.319024 0.254349 0.057 Uiso 1 1 calc R U . . .
O4 O 0.0458(5) -0.1401(8) -0.2843(6) 0.119(3) Uani 1 1 d . . . . .
C20 C 0.0046(5) -0.2635(6) 0.3070(4) 0.0496(13) Uani 1 1 d . . . . .
H20A H -0.027950 -0.320080 0.290307 0.059 Uiso 1 1 calc R U . . .
H20B H -0.051590 -0.186716 0.286090 0.059 Uiso 1 1 calc R U . . .
N5 N 0.0241(4) -0.3136(4) 0.4342(3) 0.0461(11) Uani 1 1 d . . . . .
H5A H -0.043237 -0.324819 0.474617 0.069 Uiso 1 1 calc R U . . .
H5B H 0.074598 -0.384837 0.454024 0.069 Uiso 1 1 calc R U . . .
H5C H 0.052692 -0.261255 0.450117 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4866(3) -0.2168(3) 0.1020(3) 0.0306(8) Uani 1 1 d . . . . .
N3 N 0.4534(3) -0.4061(4) -0.3407(3) 0.0396(9) Uani 1 1 d . . . . .
C2 C 0.6629(4) -0.1471(4) 0.0919(4) 0.0285(9) Uani 1 1 d . . . . .
C1 C 0.6026(4) -0.2248(4) 0.0761(3) 0.0266(9) Uani 1 1 d . . . . .
C13 C 0.5693(4) -0.4128(4) -0.3567(4) 0.0313(9) Uani 1 1 d . . . . .
C5 C 0.4290(4) -0.1326(4) 0.1431(4) 0.0333(10) Uani 1 1 d . . . . .
H5 H 0.349330 -0.127814 0.160914 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4387(6) -0.3297(7) -0.5470(5) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.392128 -0.302241 -0.610595 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3896(5) -0.3629(6) -0.4342(5) 0.0561(15) Uani 1 1 d . . . . .
H17 H 0.309044 -0.354750 -0.423298 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5992(4) -0.0601(4) 0.1324(4) 0.0347(10) Uani 1 1 d . . . . .
H3 H 0.636403 -0.005502 0.141112 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7920(4) -0.1495(4) 0.0657(4) 0.0313(10) Uani 1 1 d . . . . .
C14 C 0.6250(4) -0.3798(4) -0.4671(4) 0.0369(10) Uani 1 1 d . . . . .
C4 C 0.4818(4) -0.0530(5) 0.1601(4) 0.0388(11) Uani 1 1 d . . . . .
H4A H 0.439445 0.003990 0.189387 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7546(4) -0.3904(5) -0.4848(4) 0.0413(12) Uani 1 1 d . . . . .
C15 C 0.5563(5) -0.3378(6) -0.5636(5) 0.0601(17) Uani 1 1 d . . . . .
H15 H 0.590748 -0.315568 -0.638906 0.072 Uiso 1 1 calc R U . . .
O1 O 0.8609(3) -0.2498(3) 0.0871(3) 0.0431(8) Uani 1 1 d . . . . .
O2 O 0.8198(3) -0.0466(3) 0.0259(4) 0.0499(9) Uani 1 1 d . . . . .
O5 O 0.7992(3) -0.3188(4) -0.4632(4) 0.0574(10) Uani 1 1 d . . . . .
O6 O 0.8107(4) -0.4701(5) -0.5200(4) 0.0694(12) Uani 1 1 d . . . . .
S1 S 0.67120(9) -0.33255(10) 0.01571(10) 0.0301(2) Uani 1 1 d . . . . .
S3 S 0.65303(9) -0.46688(10) -0.23195(9) 0.0300(2) Uani 1 1 d . . . . .
O10 O 0.8386(5) -0.4806(4) -0.7344(4) 0.0753(13) Uani 1 1 d . . . . .
N6 N 0.9549(5) -0.3353(5) -0.0940(5) 0.0713(15) Uani 1 1 d . . . . .
H6A H 0.994331 -0.274936 -0.124084 0.107 Uiso 1 1 calc R U . . .
H6B H 0.927462 -0.344634 -0.151675 0.107 Uiso 1 1 calc R U . . .
H6C H 0.895669 -0.317212 -0.047809 0.107 Uiso 1 1 calc R U . . .
O7 O 0.0981(7) -0.1520(6) 0.4964(5) 0.115(2) Uani 1 1 d . . . . .
O8 O 0.1982(6) 0.0055(9) 0.2812(10) 0.169(4) Uani 1 1 d . . . . .
C21 C 1.0326(5) -0.4493(6) -0.0253(6) 0.0559(14) Uani 1 1 d . . . . .
H21A H 1.063360 -0.439188 0.037127 0.067 Uiso 1 1 calc R U . . .
H21B H 1.097734 -0.468837 -0.075171 0.067 Uiso 1 1 calc R U . . .
O9 O 1.0683(7) -0.5751(13) -0.7475(8) 0.218(6) Uani 1 1 d . . . . .
O11 O 0.2507(12) 0.1878(11) 0.3124(9) 0.204(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.280(3) 2_655 ?
Cd1 O2 2.280(3) 1_455 ?
Cd1 N4 2.277(4) . ?
Cd1 N4 2.277(4) 2 ?
Cd1 O3 2.384(4) . ?
Cd1 O3 2.384(4) 2 ?
Ag1 N1 2.253(4) . ?
Ag1 S3 2.4726(11) 2_645 ?
Ag1 S2 2.4953(11) . ?
Ag1 Ag2 2.8934(6) . ?
Ag1 Ag3 2.9510(6) 2_645 ?
Ag3 N3 2.271(4) . ?
Ag3 S1 2.4797(11) 2_645 ?
Ag3 S2 2.5048(12) . ?
Ag3 Ag2 3.1286(6) . ?
Ag2 N2 2.295(4) . ?
Ag2 S1 2.4656(11) . ?
Ag2 S3 2.4934(12) . ?
S2 C7 1.774(4) . ?
O3 C12 1.198(6) . ?
N4 C19 1.460(6) . ?
N2 C7 1.339(6) . ?
N2 C11 1.339(6) . ?
C7 C8 1.392(6) . ?
C10 C11 1.365(8) . ?
C10 C9 1.372(8) . ?
C8 C9 1.384(7) . ?
C8 C12 1.501(7) . ?
C12 O4 1.226(7) . ?
C19 C20 1.490(7) . ?
C20 N5 1.484(6) . ?
N1 C5 1.339(6) . ?
N1 C1 1.354(5) . ?
N3 C17 1.329(6) . ?
N3 C13 1.344(6) . ?
C2 C3 1.384(7) . ?
C2 C1 1.403(6) . ?
C2 C6 1.510(6) . ?
C1 S1 1.764(5) . ?
C13 C14 1.388(6) . ?
C13 S3 1.769(4) . ?
C5 C4 1.372(7) . ?
C16 C15 1.362(9) . ?
C16 C17 1.384(9) . ?
C3 C4 1.372(7) . ?
C6 O1 1.247(6) . ?
C6 O2 1.257(5) . ?
C14 C15 1.397(7) . ?
C14 C18 1.499(7) . ?
C18 O6 1.244(7) . ?
C18 O5 1.255(7) . ?
N6 C21 1.467(8) . ?
C21 C21 1.486(11) 2_745 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O2 180.00(17) 2_655 1_455 ?
O2 Cd1 N4 85.66(14) 2_655 . ?
O2 Cd1 N4 94.34(14) 1_455 . ?
O2 Cd1 N4 94.34(14) 2_655 2 ?
O2 Cd1 N4 85.66(14) 1_455 2 ?
N4 Cd1 N4 180.0 . 2 ?
O2 Cd1 O3 91.66(15) 2_655 . ?
O2 Cd1 O3 88.34(15) 1_455 . ?
N4 Cd1 O3 86.78(18) . . ?
N4 Cd1 O3 93.22(18) 2 . ?
O2 Cd1 O3 88.34(15) 2_655 2 ?
O2 Cd1 O3 91.66(15) 1_455 2 ?
N4 Cd1 O3 93.22(18) . 2 ?
N4 Cd1 O3 86.78(18) 2 2 ?
O3 Cd1 O3 180.0 . 2 ?
N1 Ag1 S3 124.39(9) . 2_645 ?
N1 Ag1 S2 125.33(9) . . ?
S3 Ag1 S2 104.48(4) 2_645 . ?
N1 Ag1 Ag2 89.58(9) . . ?
S3 Ag1 Ag2 131.45(3) 2_645 . ?
S2 Ag1 Ag2 72.60(3) . . ?
N1 Ag1 Ag3 87.05(9) . 2_645 ?
S3 Ag1 Ag3 73.83(3) 2_645 2_645 ?
S2 Ag1 Ag3 132.86(3) . 2_645 ?
Ag2 Ag1 Ag3 74.788(16) . 2_645 ?
N3 Ag3 S1 132.17(11) . 2_645 ?
N3 Ag3 S2 114.83(11) . . ?
S1 Ag3 S2 111.13(4) 2_645 . ?
N3 Ag3 Ag1 90.00(10) . 2_645 ?
S1 Ag3 Ag1 70.67(3) 2_645 2_645 ?
S2 Ag3 Ag1 128.90(3) . 2_645 ?
N3 Ag3 Ag2 80.10(10) . . ?
S1 Ag3 Ag2 130.37(3) 2_645 . ?
S2 Ag3 Ag2 68.35(3) . . ?
Ag1 Ag3 Ag2 73.598(15) 2_645 . ?
N2 Ag2 S1 126.95(10) . . ?
N2 Ag2 S3 115.60(10) . . ?
S1 Ag2 S3 112.20(4) . . ?
N2 Ag2 Ag1 90.26(9) . . ?
S1 Ag2 Ag1 71.88(3) . . ?
S3 Ag2 Ag1 133.92(3) . . ?
N2 Ag2 Ag3 81.36(9) . . ?
S1 Ag2 Ag3 137.20(3) . . ?
S3 Ag2 Ag3 70.34(3) . . ?
Ag1 Ag2 Ag3 77.418(16) . . ?
C7 S2 Ag1 110.87(14) . . ?
C7 S2 Ag3 101.86(15) . . ?
Ag1 S2 Ag3 97.89(4) . . ?
C12 O3 Cd1 159.7(4) . . ?
C19 N4 Cd1 126.7(4) . . ?
C7 N2 C11 118.2(4) . . ?
C7 N2 Ag2 115.9(3) . . ?
C11 N2 Ag2 125.8(3) . . ?
N2 C7 C8 122.2(4) . . ?
N2 C7 S2 117.8(3) . . ?
C8 C7 S2 120.0(3) . . ?
C11 C10 C9 118.1(5) . . ?
C7 C8 C9 117.7(4) . . ?
C7 C8 C12 121.5(4) . . ?
C9 C8 C12 120.8(4) . . ?
N2 C11 C10 123.4(5) . . ?
C10 C9 C8 120.4(5) . . ?
O3 C12 O4 121.2(5) . . ?
O3 C12 C8 122.0(5) . . ?
O4 C12 C8 116.7(5) . . ?
N4 C19 C20 109.4(4) . . ?
C19 C20 N5 112.1(4) . . ?
C5 N1 C1 118.9(4) . . ?
C5 N1 Ag1 124.9(3) . . ?
C1 N1 Ag1 116.2(3) . . ?
C17 N3 C13 118.8(4) . . ?
C17 N3 Ag3 123.4(3) . . ?
C13 N3 Ag3 117.8(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C6 117.5(4) . . ?
C1 C2 C6 124.9(4) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 S1 116.3(3) . . ?
C2 C1 S1 122.3(3) . . ?
N3 C13 C14 122.2(4) . . ?
N3 C13 S3 118.5(3) . . ?
C14 C13 S3 119.3(3) . . ?
N1 C5 C4 123.1(4) . . ?
C15 C16 C17 119.0(5) . . ?
N3 C17 C16 122.4(5) . . ?
C4 C3 C2 121.1(4) . . ?
O1 C6 O2 125.8(4) . . ?
O1 C6 C2 119.2(4) . . ?
O2 C6 C2 114.9(4) . . ?
C13 C14 C15 117.8(5) . . ?
C13 C14 C18 122.3(4) . . ?
C15 C14 C18 119.9(4) . . ?
C5 C4 C3 117.9(5) . . ?
O6 C18 O5 124.5(5) . . ?
O6 C18 C14 117.5(5) . . ?
O5 C18 C14 118.0(5) . . ?
C16 C15 C14 119.7(5) . . ?
C6 O2 Cd1 129.4(3) . 1_655 ?
C1 S1 Ag2 111.21(14) . . ?
C1 S1 Ag3 106.12(14) . 2_645 ?
Ag2 S1 Ag3 91.74(4) . 2_645 ?
C13 S3 Ag1 111.94(15) . 2_645 ?
C13 S3 Ag2 101.28(16) . . ?
Ag1 S3 Ag2 94.43(4) 2_645 . ?
N6 C21 C21 109.8(6) . 2_745 ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.115



