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

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

data_ic20607
_database_code_depnum_ccdc_archive 'CCDC 2195267'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 Ag N2 O8 Rb S4'
_chemical_formula_weight         782.14

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   9.70500(7)
_cell_length_b                   9.70500(7)
_cell_length_c                   58.1123(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4740.12(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29801
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      29.99

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    2.477
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3633
_exptl_absorpt_correction_T_max  0.6476
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43051
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_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
_reflns_number_total             4631
_reflns_number_gt                4502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+3.4071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.023(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4631
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.000000 0.76665(4) 0.666667 0.03705(10) Uani 1 2 d S T P . .
Rb1 Rb 0.85742(2) 1.14258(2) 0.583333 0.02411(9) Uani 1 2 d S T P . .
S1 S 0.19259(9) 0.93925(9) 0.63663(2) 0.02679(14) Uani 1 1 d . . . . .
S2 S 0.29050(9) 0.77795(10) 0.67099(2) 0.02806(15) Uani 1 1 d . . . . .
O1 O 0.7162(4) 0.8844(4) 0.61808(4) 0.0474(7) Uani 1 1 d . . . . .
O2 O 0.7422(3) 0.8221(3) 0.57066(4) 0.0397(6) Uani 1 1 d . . . . .
O3 O 0.6669(3) 1.0058(3) 0.54258(4) 0.0363(5) Uani 1 1 d . . . . .
O4 O 0.5441(3) 1.1143(3) 0.57906(3) 0.0312(5) Uani 1 1 d . . . . .
N1 N 0.4842(3) 0.9800(3) 0.63900(4) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.6156(4) 0.9679(5) 0.64943(5) 0.0325(7) Uani 1 1 d . . . . .
H1A H 0.595435 0.950194 0.666166 0.039 Uiso 1 1 calc R U . . .
H1B H 0.714880 1.071147 0.647420 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6418(4) 0.8395(5) 0.64004(6) 0.0369(7) Uani 1 1 d . . . . .
H2A H 0.709877 0.820300 0.650724 0.044 Uiso 1 1 calc R U . . .
H2B H 0.538535 0.739615 0.638624 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7741(7) 0.7849(6) 0.61004(7) 0.0587(13) Uani 1 1 d . . . . .
H3A H 0.753821 0.703182 0.621822 0.070 Uiso 1 1 calc R U . . .
H3B H 0.890611 0.849444 0.607732 0.070 Uiso 1 1 calc R U . . .
C4 C 0.6986(6) 0.7062(5) 0.58840(8) 0.0496(10) Uani 1 1 d . . . . .
H4A H 0.732914 0.629129 0.584170 0.059 Uiso 1 1 calc R U . . .
H4B H 0.581554 0.647240 0.590275 0.059 Uiso 1 1 calc R U . . .
C5 C 0.6688(5) 0.7582(5) 0.54936(7) 0.0454(9) Uani 1 1 d . . . . .
H5A H 0.552571 0.690011 0.551502 0.055 Uiso 1 1 calc R U . . .
H5B H 0.710609 0.691961 0.542873 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7023(6) 0.8911(6) 0.53325(6) 0.0478(10) Uani 1 1 d . . . . .
H6A H 0.816180 0.945300 0.528911 0.057 Uiso 1 1 calc R U . . .
H6B H 0.639018 0.846071 0.519062 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4983(5) 0.9445(5) 0.54575(6) 0.0410(8) Uani 1 1 d . . . . .
H7A H 0.452829 0.848110 0.555532 0.049 Uiso 1 1 calc R U . . .
H7B H 0.443479 0.914975 0.530674 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4739(5) 1.0679(5) 0.55683(6) 0.0389(8) Uani 1 1 d . . . . .
H8A H 0.519170 1.162989 0.546774 0.047 Uiso 1 1 calc R U . . .
H8B H 0.358219 1.027450 0.558178 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4666(4) 0.9961(4) 0.59652(5) 0.0280(6) Uani 1 1 d . . . . .
H9A H 0.497158 0.913104 0.595378 0.034 Uiso 1 1 calc R U . . .
H9B H 0.349568 0.945057 0.595104 0.034 Uiso 1 1 calc R U . . .
C10 C 0.5231(3) 1.0856(4) 0.61917(5) 0.0254(6) Uani 1 1 d . . . . .
H10A H 0.639859 1.156938 0.618503 0.031 Uiso 1 1 calc R U . . .
H10B H 0.473770 1.152725 0.621223 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3368(3) 0.9047(3) 0.64815(4) 0.0221(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
Ag1 S1 2.4930(7) 9_556 ?
Ag1 S1 2.4930(7) . ?
Ag1 S2 2.7775(8) . ?
Ag1 S2 2.7775(9) 9_556 ?
Rb1 O2 2.826(3) . ?
Rb1 O2 2.826(3) 10_776 ?
Rb1 O3 2.887(2) . ?
Rb1 O3 2.887(2) 10_776 ?
Rb1 O4 2.924(2) 10_776 ?
Rb1 O4 2.924(2) . ?
Rb1 O1 2.966(3) 10_776 ?
Rb1 O1 2.967(3) . ?
Rb1 C9 3.406(3) 10_776 ?
Rb1 C3 3.508(4) 10_776 ?
Rb1 C6 3.608(4) 10_776 ?
Rb1 C10 3.657(3) 10_776 ?
S1 C11 1.728(3) . ?
S2 C11 1.710(3) . ?
O1 C3 1.418(4) . ?
O1 C2 1.423(4) . ?
O2 C5 1.408(4) . ?
O2 C4 1.425(5) . ?
O3 C6 1.426(4) . ?
O3 C7 1.447(4) . ?
O4 C8 1.424(4) . ?
O4 C9 1.431(4) . ?
N1 C11 1.348(4) . ?
N1 C10 1.461(4) . ?
N1 C1 1.469(4) . ?
C1 C2 1.494(5) . ?
C3 C4 1.463(7) . ?
C5 C6 1.492(6) . ?
C7 C8 1.479(5) . ?
C9 C10 1.520(4) . ?

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
S1 Ag1 S1 145.44(4) 9_556 . ?
S1 Ag1 S2 130.27(2) 9_556 . ?
S1 Ag1 S2 68.39(2) . . ?
S1 Ag1 S2 68.39(2) 9_556 9_556 ?
S1 Ag1 S2 130.27(2) . 9_556 ?
S2 Ag1 S2 124.18(4) . 9_556 ?
O2 Rb1 O2 104.78(11) . 10_776 ?
O2 Rb1 O3 58.01(7) . . ?
O2 Rb1 O3 136.12(7) 10_776 . ?
O2 Rb1 O3 136.11(7) . 10_776 ?
O2 Rb1 O3 58.01(7) 10_776 10_776 ?
O3 Rb1 O3 162.00(10) . 10_776 ?
O2 Rb1 O4 161.14(7) . 10_776 ?
O2 Rb1 O4 93.08(8) 10_776 10_776 ?
O3 Rb1 O4 104.68(7) . 10_776 ?
O3 Rb1 O4 59.35(6) 10_776 10_776 ?
O2 Rb1 O4 93.08(8) . . ?
O2 Rb1 O4 161.14(7) 10_776 . ?
O3 Rb1 O4 59.35(6) . . ?
O3 Rb1 O4 104.68(7) 10_776 . ?
O4 Rb1 O4 69.96(10) 10_776 . ?
O2 Rb1 O1 96.26(9) . 10_776 ?
O2 Rb1 O1 59.10(8) 10_776 10_776 ?
O3 Rb1 O1 81.53(8) . 10_776 ?
O3 Rb1 O1 104.54(9) 10_776 10_776 ?
O4 Rb1 O1 87.65(7) 10_776 10_776 ?
O4 Rb1 O1 125.74(7) . 10_776 ?
O2 Rb1 O1 59.10(8) . . ?
O2 Rb1 O1 96.26(9) 10_776 . ?
O3 Rb1 O1 104.54(9) . . ?
O3 Rb1 O1 81.53(8) 10_776 . ?
O4 Rb1 O1 125.74(7) 10_776 . ?
O4 Rb1 O1 87.66(7) . . ?
O1 Rb1 O1 141.28(10) 10_776 . ?
O2 Rb1 C9 151.88(7) . 10_776 ?
O2 Rb1 C9 81.61(8) 10_776 10_776 ?
O3 Rb1 C9 98.17(7) . 10_776 ?
O3 Rb1 C9 70.69(7) 10_776 10_776 ?
O4 Rb1 C9 24.65(7) 10_776 10_776 ?
O4 Rb1 C9 85.46(8) . 10_776 ?
O1 Rb1 C9 63.04(8) 10_776 10_776 ?
O1 Rb1 C9 148.54(7) . 10_776 ?
O2 Rb1 C3 86.55(11) . 10_776 ?
O2 Rb1 C3 42.08(10) 10_776 10_776 ?
O3 Rb1 C3 94.33(10) . 10_776 ?
O3 Rb1 C3 97.49(11) 10_776 10_776 ?
O4 Rb1 C3 103.32(10) 10_776 10_776 ?
O4 Rb1 C3 147.87(8) . 10_776 ?
O1 Rb1 C3 23.43(8) 10_776 10_776 ?
O1 Rb1 C3 118.80(9) . 10_776 ?
C9 Rb1 C3 80.21(10) 10_776 10_776 ?
O2 Rb1 C6 118.83(9) . 10_776 ?
O2 Rb1 C6 40.86(9) 10_776 10_776 ?
O3 Rb1 C6 176.01(8) . 10_776 ?
O3 Rb1 C6 21.98(8) 10_776 10_776 ?
O4 Rb1 C6 78.78(8) 10_776 10_776 ?
O4 Rb1 C6 124.23(8) . 10_776 ?
O1 Rb1 C6 96.74(10) 10_776 10_776 ?
O1 Rb1 C6 74.55(10) . 10_776 ?
C9 Rb1 C6 84.17(9) 10_776 10_776 ?
C3 Rb1 C6 82.86(11) 10_776 10_776 ?
O2 Rb1 C10 128.98(7) . 10_776 ?
O2 Rb1 C10 98.57(8) 10_776 10_776 ?
O3 Rb1 C10 73.66(7) . 10_776 ?
O3 Rb1 C10 94.70(7) 10_776 10_776 ?
O4 Rb1 C10 39.81(6) 10_776 10_776 ?
O4 Rb1 C10 73.96(7) . 10_776 ?
O1 Rb1 C10 58.97(7) 10_776 10_776 ?
O1 Rb1 C10 159.72(7) . 10_776 ?
C9 Rb1 C10 24.52(7) 10_776 10_776 ?
C3 Rb1 C10 81.40(9) 10_776 10_776 ?
C6 Rb1 C10 108.57(9) 10_776 10_776 ?
C11 S1 Ag1 90.36(10) . . ?
C11 S2 Ag1 81.62(10) . . ?
C3 O1 C2 113.6(3) . . ?
C3 O1 Rb1 100.2(2) . . ?
C2 O1 Rb1 144.9(2) . . ?
C5 O2 C4 113.8(3) . . ?
C5 O2 Rb1 123.3(2) . . ?
C4 O2 Rb1 118.6(2) . . ?
C6 O3 C7 113.1(3) . . ?
C6 O3 Rb1 108.8(2) . . ?
C7 O3 Rb1 114.66(19) . . ?
C8 O4 C9 114.4(3) . . ?
C8 O4 Rb1 114.67(18) . . ?
C9 O4 Rb1 96.88(16) . . ?
C11 N1 C10 121.6(2) . . ?
C11 N1 C1 121.5(2) . . ?
C10 N1 C1 116.8(2) . . ?
N1 C1 C2 115.6(3) . . ?
O1 C2 C1 110.2(3) . . ?
O1 C3 C4 111.9(4) . . ?
O2 C4 C3 109.7(3) . . ?
O2 C5 C6 109.1(3) . . ?
O3 C6 C5 113.8(3) . . ?
O3 C7 C8 109.2(3) . . ?
O4 C8 C7 113.9(3) . . ?
O4 C9 C10 105.2(3) . . ?
N1 C10 C9 112.9(3) . . ?
N1 C11 S2 121.5(2) . . ?
N1 C11 S1 119.0(2) . . ?
S2 C11 S1 119.56(16) . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_ic21234
_database_code_depnum_ccdc_archive 'CCDC 2195271'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H92 Cu4 N8 O16 S8'
_chemical_formula_weight         1595.97

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -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. 
;

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

_cell_length_a                   19.5073(4)
_cell_length_b                   19.5073(4)
_cell_length_c                   8.9948(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3422.83(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      30.02

_exptl_crystal_description       columnar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.7677
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38501
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5003
_reflns_number_gt                4840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+0.3255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2194 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.007(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5003
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0414
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.009
_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
Cu1 Cu 0.55517(2) 0.95280(2) 0.65659(2) 0.01524(5) Uani 1 1 d . . . . .
S1 S 0.51035(2) 0.89485(3) 0.46312(5) 0.01971(9) Uani 1 1 d . . . . .
S2 S 0.38648(2) 0.94740(2) 0.63444(4) 0.01532(8) Uani 1 1 d . . . . .
O1 O 0.26588(7) 0.78135(7) 0.41425(15) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.30390(8) 0.64303(7) 0.47475(16) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.43808(7) 0.62286(7) 0.36473(15) 0.0228(3) Uani 1 1 d . . . . .
O4 O 0.44642(7) 0.73977(7) 0.14098(14) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.38204(7) 0.88014(7) 0.37723(15) 0.0140(3) Uani 1 1 d . . . . .
C1 C 0.42431(9) 0.90507(9) 0.48108(19) 0.0143(3) Uani 1 1 d . . . . .
C2 C 0.30764(9) 0.89543(9) 0.37744(19) 0.0171(3) Uani 1 1 d . . . . .
H2A H 0.290564 0.892738 0.273959 0.020 Uiso 1 1 calc R U . . .
H2B H 0.301011 0.943158 0.411989 0.020 Uiso 1 1 calc R U . . .
C3 C 0.26475(10) 0.84867(10) 0.4730(2) 0.0187(4) Uani 1 1 d . . . . .
H3A H 0.282982 0.848349 0.575756 0.022 Uiso 1 1 calc R U . . .
H3B H 0.216967 0.865694 0.476373 0.022 Uiso 1 1 calc R U . . .
C4 C 0.22600(10) 0.73506(10) 0.5015(2) 0.0211(4) Uani 1 1 d . . . . .
H4A H 0.176887 0.747625 0.496133 0.025 Uiso 1 1 calc R U . . .
H4B H 0.240661 0.736977 0.606743 0.025 Uiso 1 1 calc R U . . .
C5 C 0.23667(10) 0.66419(10) 0.4404(2) 0.0218(4) Uani 1 1 d . . . . .
H5A H 0.203113 0.632137 0.485014 0.026 Uiso 1 1 calc R U . . .
H5B H 0.229910 0.664303 0.331349 0.026 Uiso 1 1 calc R U . . .
C6 C 0.32202(11) 0.58021(10) 0.4057(2) 0.0256(4) Uani 1 1 d . . . . .
H6A H 0.311020 0.581973 0.298308 0.031 Uiso 1 1 calc R U . . .
H6B H 0.296000 0.541963 0.450921 0.031 Uiso 1 1 calc R U . . .
C7 C 0.39785(11) 0.56923(10) 0.4272(2) 0.0255(4) Uani 1 1 d . . . . .
H7A H 0.407745 0.565965 0.534962 0.031 Uiso 1 1 calc R U . . .
H7B H 0.411160 0.525192 0.380797 0.031 Uiso 1 1 calc R U . . .
C8 C 0.44664(11) 0.61737(10) 0.2079(2) 0.0258(4) Uani 1 1 d . . . . .
H8A H 0.401293 0.615785 0.158597 0.031 Uiso 1 1 calc R U . . .
H8B H 0.471663 0.574687 0.183423 0.031 Uiso 1 1 calc R U . . .
C9 C 0.48640(9) 0.67853(9) 0.1540(2) 0.0211(3) Uani 1 1 d . . . . .
H9A H 0.524757 0.687174 0.223582 0.025 Uiso 1 1 calc R U . . .
H9B H 0.506429 0.667623 0.055675 0.025 Uiso 1 1 calc R U . . .
C10 C 0.42550(10) 0.76803(9) 0.2798(2) 0.0182(3) Uani 1 1 d . . . . .
H10A H 0.462646 0.764111 0.354353 0.022 Uiso 1 1 calc R U . . .
H10B H 0.384336 0.744121 0.317997 0.022 Uiso 1 1 calc R U . . .
C11 C 0.40959(10) 0.84304(9) 0.24707(18) 0.0155(3) Uani 1 1 d . . . . .
H11A H 0.452018 0.866096 0.213225 0.019 Uiso 1 1 calc R U . . .
H11B H 0.375830 0.845459 0.165057 0.019 Uiso 1 1 calc R U . . .
N2 N 0.63066(12) 0.58263(13) 0.1747(3) 0.0464(5) Uani 1 1 d . . . . .
C12 C 0.68186(13) 0.58835(12) 0.2321(3) 0.0326(5) Uani 1 1 d . . . . .
C13 C 0.74690(14) 0.59554(14) 0.3076(3) 0.0448(7) Uani 1 1 d . . . . .
H13A H 0.739048 0.610992 0.409833 0.067 Uiso 1 1 calc R U . . .
H13B H 0.775187 0.629278 0.255109 0.067 Uiso 1 1 calc R U . . .
H13C H 0.770542 0.551219 0.308912 0.067 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
Cu1 S1 2.2518(5) . ?
Cu1 S2 2.2639(5) 2_675 ?
Cu1 S2 2.2825(5) 8_656 ?
Cu1 Cu1 2.6147(3) 7_466 ?
Cu1 Cu1 2.6147(3) 8_656 ?
Cu1 Cu1 2.8329(4) 2_675 ?
S1 C1 1.6979(18) . ?
S2 C1 1.7689(18) . ?
O1 C3 1.416(2) . ?
O1 C4 1.427(2) . ?
O2 C5 1.409(2) . ?
O2 C6 1.418(2) . ?
O3 C7 1.423(2) . ?
O3 C8 1.424(2) . ?
O4 C10 1.425(2) . ?
O4 C9 1.432(2) . ?
N1 C1 1.338(2) . ?
N1 C11 1.477(2) . ?
N1 C2 1.482(2) . ?
C2 C3 1.507(3) . ?
C4 C5 1.502(3) . ?
C6 C7 1.507(3) . ?
C8 C9 1.503(3) . ?
C10 C11 1.525(2) . ?
N2 C12 1.130(3) . ?
C12 C13 1.445(4) . ?

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
S1 Cu1 S2 123.979(19) . 2_675 ?
S1 Cu1 S2 110.081(19) . 8_656 ?
S2 Cu1 S2 124.819(13) 2_675 8_656 ?
S1 Cu1 Cu1 99.801(15) . 7_466 ?
S2 Cu1 Cu1 119.456(14) 2_675 7_466 ?
S2 Cu1 Cu1 54.561(14) 8_656 7_466 ?
S1 Cu1 Cu1 148.982(16) . 8_656 ?
S2 Cu1 Cu1 55.226(13) 2_675 8_656 ?
S2 Cu1 Cu1 84.397(14) 8_656 8_656 ?
Cu1 Cu1 Cu1 65.604(9) 7_466 8_656 ?
S1 Cu1 Cu1 91.791(14) . 2_675 ?
S2 Cu1 Cu1 79.808(14) 2_675 2_675 ?
S2 Cu1 Cu1 110.596(13) 8_656 2_675 ?
Cu1 Cu1 Cu1 57.200(4) 7_466 2_675 ?
Cu1 Cu1 Cu1 57.200(4) 8_656 2_675 ?
C1 S1 Cu1 104.56(6) . . ?
C1 S2 Cu1 105.09(6) . 2_675 ?
C1 S2 Cu1 113.29(6) . 7_466 ?
Cu1 S2 Cu1 70.215(15) 2_675 7_466 ?
C3 O1 C4 111.91(14) . . ?
C5 O2 C6 112.90(15) . . ?
C7 O3 C8 113.61(15) . . ?
C10 O4 C9 114.03(14) . . ?
C1 N1 C11 120.49(15) . . ?
C1 N1 C2 121.98(14) . . ?
C11 N1 C2 117.12(14) . . ?
N1 C1 S1 120.01(13) . . ?
N1 C1 S2 117.21(13) . . ?
S1 C1 S2 122.78(10) . . ?
N1 C2 C3 115.00(15) . . ?
O1 C3 C2 109.86(15) . . ?
O1 C4 C5 107.82(15) . . ?
O2 C5 C4 108.58(15) . . ?
O2 C6 C7 108.12(16) . . ?
O3 C7 C6 112.69(16) . . ?
O3 C8 C9 108.68(16) . . ?
O4 C9 C8 114.05(16) . . ?
O4 C10 C11 105.08(14) . . ?
N1 C11 C10 113.01(14) . . ?
N2 C12 C13 179.2(3) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_hjw10_Lee_twin
_database_code_depnum_ccdc_archive 'CCDC 2195269'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H42 Ag Li N2 O9 S4'
_chemical_formula_weight         721.62

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   10.0460(19)
_cell_length_b                   10.0552(19)
_cell_length_c                   16.237(3)
_cell_angle_alpha                93.574(2)
_cell_angle_beta                 104.499(3)
_cell_angle_gamma                96.368(2)
_cell_volume                     1571.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    350
_cell_measurement_theta_min      1.578
_cell_measurement_theta_max      25.500

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5583
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.301
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5583
_reflns_number_gt                5002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+9.5909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5583
_refine_ls_number_parameters     381
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.45970(9) 0.56211(9) 0.76076(5) 0.0619(3) Uani 1 1 d . U . . .
Li1 Li -0.038(3) 0.149(3) 0.9993(17) 0.037(4) Uani 0.5 1 d . U P A 1
O9 O 0.0249(13) -0.0248(12) 1.0073(10) 0.049(3) Uani 0.5 1 d . U P A 1
H9A H 0.095253 -0.061683 1.017375 0.073 Uiso 0.5 1 d R U P A 1
H9B H -0.049147 -0.113283 0.990675 0.073 Uiso 0.5 1 d R U P A 1
Li1' Li 0.822(3) 1.017(3) 0.4843(17) 0.037(4) Uani 0.5 1 d . . P B -2
O9' O 0.987(3) 1.003(4) 0.494(3) 0.049(3) Uani 0.5 1 d . . P B -2
H9'A H 1.049259 0.935302 0.512237 0.073 Uiso 0.5 1 d R U P B -2
H9'B H 1.049759 1.052702 0.478737 0.073 Uiso 0.5 1 d R U P B -2
S1 S 0.5859(3) 0.7945(2) 0.74528(15) 0.0497(6) Uani 1 1 d . . . . .
S2 S 0.6025(3) 0.5429(2) 0.64696(17) 0.0570(7) Uani 1 1 d . U . . .
S3 S 0.4291(3) 0.4218(4) 0.87489(17) 0.0843(11) Uani 1 1 d . U . . .
S4 S 0.1773(3) 0.4394(3) 0.73818(16) 0.0552(6) Uani 1 1 d . U . . .
O1 O 0.8102(18) 1.1281(17) 0.6190(10) 0.054(3) Uani 0.5 1 d . U P C 1
O1' O 0.7652(18) 1.0987(17) 0.5827(10) 0.054(3) Uani 0.5 1 d . . P B 2
O2 O 0.8687(8) 1.2450(7) 0.4721(5) 0.0624(18) Uani 1 1 d . . . . .
O3 O 0.7082(7) 1.0295(7) 0.3713(4) 0.0549(16) Uani 1 1 d . . . . .
O4 O 0.7381(8) 0.8067(7) 0.4536(4) 0.068(2) Uani 1 1 d . . . . .
O5 O 0.1479(6) 0.2726(6) 1.0367(4) 0.0447(14) Uani 1 1 d . . . . .
O6 O -0.0894(8) 0.2885(7) 1.0821(4) 0.0604(18) Uani 1 1 d . . . . .
O7 O -0.2587(15) 0.0924(14) 0.9982(9) 0.049(3) Uani 0.5 1 d D U P A 1
O8 O -0.1278(13) 0.1792(14) 0.8764(9) 0.045(2) Uani 0.5 1 d . U P A 1
O7' O -0.3128(17) 0.1019(15) 0.9683(8) 0.049(3) Uani 0.5 1 d D . P A 2
O8' O -0.1800(13) 0.1827(14) 0.8331(9) 0.045(2) Uani 0.5 1 d . . P A 2
N1 N 0.7529(7) 0.7763(7) 0.6424(5) 0.0434(17) Uani 1 1 d . . . . .
N2 N 0.1921(7) 0.2651(7) 0.8549(4) 0.0402(16) Uani 1 1 d . . . . .
C1 C 0.814(3) 0.917(3) 0.6569(14) 0.031(4) Uani 0.5 1 d . U P C 1
H1A H 0.878769 0.932736 0.620704 0.037 Uiso 0.5 1 calc R U P C 1
H1B H 0.866909 0.936989 0.717337 0.037 Uiso 0.5 1 calc R U P C 1
C2 C 0.694(2) 1.018(2) 0.6346(14) 0.044(4) Uani 0.5 1 d . U P C 1
H2A H 0.618265 0.986502 0.582784 0.053 Uiso 0.5 1 calc R U P C 1
H2B H 0.656890 1.043950 0.683409 0.053 Uiso 0.5 1 calc R U P C 1
C1' C 0.791(3) 0.920(3) 0.6800(14) 0.031(4) Uani 0.5 1 d . . P B 2
H1'A H 0.892827 0.943401 0.698170 0.037 Uiso 0.5 1 calc R U P B 2
H1'B H 0.753533 0.934056 0.730384 0.037 Uiso 0.5 1 calc R U P B 2
C2' C 0.726(2) 1.009(2) 0.6086(14) 0.044(4) Uani 0.5 1 d . . P B 2
H2'A H 0.687293 0.944166 0.557625 0.053 Uiso 0.5 1 calc R U P B 2
H2'B H 0.644084 1.036185 0.625961 0.053 Uiso 0.5 1 calc R U P B 2
C3 C 0.7341(14) 1.2293(10) 0.5744(8) 0.069(3) Uani 1 1 d . . . . .
H3A H 0.695243 1.283429 0.613501 0.083 Uiso 0.5 1 calc R U P C 1
H3B H 0.657657 1.186893 0.525587 0.083 Uiso 0.5 1 calc R U P C 1
H3C H 0.728182 1.269944 0.630282 0.083 Uiso 0.5 1 calc R U P C 2
H3D H 0.642552 1.227215 0.533186 0.083 Uiso 0.5 1 calc R U P C 2
C4 C 0.8403(13) 1.3131(10) 0.5446(7) 0.066(3) Uani 1 1 d . . . . .
H4A H 0.806901 1.399495 0.529087 0.079 Uiso 1 1 calc R U . . .
H4B H 0.926634 1.333006 0.591343 0.079 Uiso 1 1 calc R U . . .
C5 C 0.7753(13) 1.2607(11) 0.3929(8) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.810273 1.340837 0.368273 0.085 Uiso 1 1 calc R U . . .
H5B H 0.683456 1.273636 0.401716 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7624(11) 1.1390(11) 0.3337(7) 0.063(3) Uani 1 1 d . . . . .
H6A H 0.699289 1.148731 0.277459 0.075 Uiso 1 1 calc R U . B .
H6B H 0.854178 1.124643 0.325251 0.075 Uiso 1 1 calc R U . . .
C7 C 0.6946(14) 0.9069(12) 0.3245(6) 0.071(3) Uani 1 1 d . U . . .
H7A H 0.785167 0.890438 0.315000 0.085 Uiso 1 1 calc R U . B .
H7B H 0.627862 0.906987 0.268103 0.085 Uiso 1 1 calc R U . . .
C8 C 0.6440(11) 0.7991(11) 0.3726(7) 0.063(3) Uani 1 1 d . U . . .
H8A H 0.550460 0.811787 0.378679 0.076 Uiso 1 1 calc R U . . .
H8B H 0.638129 0.709868 0.341498 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7333(13) 0.6841(10) 0.4936(7) 0.066(3) Uani 1 1 d . . . . .
H9C H 0.770352 0.615657 0.462163 0.079 Uiso 1 1 calc R U . . .
H9D H 0.635774 0.650378 0.490821 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8157(10) 0.7039(11) 0.5844(6) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.830904 0.614698 0.604832 0.068 Uiso 1 1 calc R U . . .
H10B H 0.907768 0.753634 0.587247 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6549(8) 0.7118(7) 0.6739(5) 0.0351(17) Uani 1 1 d . . . . .
C12 C 0.2613(10) 0.2057(12) 0.9324(6) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.355328 0.190699 0.928524 0.069 Uiso 1 1 calc R U . . .
H12B H 0.208913 0.116886 0.933868 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2738(10) 0.2880(12) 1.0135(6) 0.065(3) Uani 1 1 d . . . . .
H13A H 0.347782 0.259993 1.059275 0.078 Uiso 1 1 calc R U . . .
H13B H 0.299779 0.383802 1.006749 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1402(11) 0.3735(10) 1.1016(6) 0.056(3) Uani 1 1 d . . . . .
H14A H 0.115969 0.456836 1.075381 0.068 Uiso 1 1 calc R U . . .
H14B H 0.231250 0.394646 1.144012 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0345(13) 0.3231(13) 1.1437(7) 0.073(3) Uani 1 1 d . . . . .
H15A H 0.061904 0.243605 1.173508 0.088 Uiso 1 1 calc R U . . .
H15B H 0.024272 0.393302 1.186349 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2006(13) 0.2296(12) 1.1132(7) 0.070(3) Uani 1 1 d . U . . .
H16A H -0.224253 0.295107 1.153565 0.084 Uiso 1 1 calc R U . . .
H16B H -0.174257 0.149963 1.143214 0.084 Uiso 1 1 calc R U . . .
C17 C -0.3210(13) 0.1896(10) 1.0375(7) 0.074(3) Uani 1 1 d D U . . .
H17A H -0.404682 0.149842 1.053337 0.089 Uiso 0.5 1 calc R U P A 1
H17B H -0.343154 0.264782 1.002002 0.089 Uiso 0.5 1 calc R U P A 1
H17C H -0.398315 0.148767 1.059134 0.089 Uiso 0.5 1 calc R U P A 2
H17D H -0.349099 0.273578 1.013751 0.089 Uiso 0.5 1 calc R U P A 2
C18 C -0.329(2) 0.081(3) 0.9113(16) 0.056(5) Uani 0.5 1 d . . P A 1
H18A H -0.428607 0.085500 0.905799 0.068 Uiso 0.5 1 calc R U P A 1
H18B H -0.320292 -0.008152 0.884891 0.068 Uiso 0.5 1 calc R U P A 1
C19 C -0.274(3) 0.189(2) 0.8630(19) 0.053(5) Uani 0.5 1 d . U P A 1
H19A H -0.322405 0.174427 0.801422 0.063 Uiso 0.5 1 calc R U P A 1
H19B H -0.288245 0.279054 0.885376 0.063 Uiso 0.5 1 calc R U P A 1
C18' C -0.377(2) 0.126(3) 0.8825(16) 0.056(5) Uani 0.5 1 d . . P A 2
H18C H -0.471193 0.150128 0.879179 0.068 Uiso 0.5 1 calc R U P A 2
H18D H -0.386780 0.043066 0.844212 0.068 Uiso 0.5 1 calc R U P A 2
C19' C -0.292(3) 0.239(2) 0.8532(19) 0.053(5) Uani 0.5 1 d . . P A 2
H19C H -0.348997 0.274107 0.802325 0.063 Uiso 0.5 1 calc R U P A 2
H19D H -0.257871 0.313208 0.899163 0.063 Uiso 0.5 1 calc R U P A 2
C20 C -0.0615(9) 0.2743(9) 0.8363(6) 0.051(2) Uani 1 1 d . . . . .
H20A H -0.020709 0.355653 0.875959 0.061 Uiso 1 1 calc R U . A 1
H20B H -0.127465 0.300456 0.785547 0.061 Uiso 1 1 calc R U . A 1
C21 C 0.0513(8) 0.2062(9) 0.8102(6) 0.045(2) Uani 1 1 d . . . . .
H21A H 0.039072 0.110270 0.820761 0.054 Uiso 1 1 calc R U . . .
H21B H 0.039358 0.210261 0.748074 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2599(10) 0.3661(9) 0.8246(5) 0.049(2) 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
Ag1 S3 2.456(3) . ?
Ag1 S1 2.590(3) . ?
Ag1 S2 2.618(3) . ?
Ag1 S4 2.890(3) . ?
Li1 O9 1.27(3) 2_557 ?
Li1 O9 1.92(3) . ?
Li1 O8 2.03(3) . ?
Li1 O5 2.05(3) . ?
Li1 O6 2.08(3) . ?
Li1 O7 2.22(3) . ?
Li1 Li1 3.17(5) 2_557 ?
O9 O9 0.75(2) 2_557 ?
Li1' O9' 1.65(4) . ?
Li1' O3 1.92(3) . ?
Li1' O1' 1.99(3) . ?
Li1' O4 2.17(3) . ?
Li1' O2 2.32(3) . ?
Li1' C2' 2.45(3) . ?
Li1' C7 2.70(3) . ?
Li1' C6 2.76(3) . ?
S1 C11 1.710(8) . ?
S2 C11 1.717(8) . ?
S3 C22 1.705(10) . ?
S4 C22 1.698(11) . ?
O1 C3 1.46(2) . ?
O1 C2 1.60(3) . ?
O1' C2' 1.09(3) . ?
O1' C3 1.39(2) . ?
O2 C5 1.419(13) . ?
O2 C4 1.432(13) . ?
O3 C7 1.382(13) . ?
O3 C6 1.414(12) . ?
O4 C8 1.408(12) . ?
O4 C9 1.429(12) . ?
O5 C13 1.402(11) . ?
O5 C14 1.438(11) . ?
O6 C15 1.381(14) . ?
O6 C16 1.423(13) . ?
O7 C18 1.40(3) . ?
O7 C17 1.419(9) . ?
O8 C20 1.391(16) . ?
O8 C19 1.45(3) . ?
O7' C17 1.408(9) . ?
O7' C18' 1.43(3) . ?
O8' C20 1.410(16) . ?
O8' C19' 1.41(3) . ?
N1 C11 1.344(10) . ?
N1 C1 1.45(3) . ?
N1 C10 1.459(12) . ?
N1 C1' 1.50(3) . ?
N2 C22 1.346(10) . ?
N2 C21 1.458(10) . ?
N2 C12 1.472(12) . ?
C1 C2 1.65(4) . ?
C1' C2' 1.57(4) . ?
C3 C4 1.481(15) . ?
C5 C6 1.481(16) . ?
C7 C8 1.492(15) . ?
C9 C10 1.489(15) . ?
C12 C13 1.481(15) . ?
C14 C15 1.463(16) . ?
C16 C17 1.491(17) . ?
C18 C19 1.51(4) . ?
C18' C19' 1.52(4) . ?
C20 C21 1.519(13) . ?

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
S3 Ag1 S1 138.63(9) . . ?
S3 Ag1 S2 132.25(13) . . ?
S1 Ag1 S2 69.01(7) . . ?
S3 Ag1 S4 66.36(9) . . ?
S1 Ag1 S4 137.37(8) . . ?
S2 Ag1 S4 125.05(8) . . ?
O9 Li1 O9 13.7(11) 2_557 . ?
O9 Li1 O8 101.8(17) 2_557 . ?
O9 Li1 O8 111.5(13) . . ?
O9 Li1 O5 113.7(17) 2_557 . ?
O9 Li1 O5 100.9(13) . . ?
O8 Li1 O5 107.3(12) . . ?
O9 Li1 O6 139.3(19) 2_557 . ?
O9 Li1 O6 135.8(15) . . ?
O8 Li1 O6 109.8(13) . . ?
O5 Li1 O6 81.0(9) . . ?
O9 Li1 O7 88.8(15) 2_557 . ?
O9 Li1 O7 99.7(12) . . ?
O8 Li1 O7 81.0(11) . . ?
O5 Li1 O7 152.9(13) . . ?
O6 Li1 O7 71.9(9) . . ?
O9 Li1 Li1 8.3(7) 2_557 2_557 ?
O9 Li1 Li1 5.5(5) . 2_557 ?
O8 Li1 Li1 107.7(14) . 2_557 ?
O5 Li1 Li1 106.0(14) . 2_557 ?
O6 Li1 Li1 137.6(16) . 2_557 ?
O7 Li1 Li1 95.4(12) . 2_557 ?
O9 O9 Li1 143(3) 2_557 2_557 ?
O9 O9 Li1 24(2) 2_557 . ?
Li1 O9 Li1 166.3(11) 2_557 . ?
O9' Li1' O3 117(2) . . ?
O9' Li1' O1' 119(2) . . ?
O3 Li1' O1' 118.0(14) . . ?
O9' Li1' O4 98.7(18) . . ?
O3 Li1' O4 81.9(10) . . ?
O1' Li1' O4 111.8(13) . . ?
O9' Li1' O2 89.2(17) . . ?
O3 Li1' O2 79.5(10) . . ?
O1' Li1' O2 78.0(10) . . ?
O4 Li1' O2 161.3(14) . . ?
O9' Li1' C2' 121(2) . . ?
O3 Li1' C2' 122.0(13) . . ?
O1' Li1' C2' 25.9(8) . . ?
O4 Li1' C2' 86.6(11) . . ?
O2 Li1' C2' 103.9(11) . . ?
O9' Li1' C7 104.0(18) . . ?
O3 Li1' C7 29.1(5) . . ?
O1' Li1' C7 136.7(14) . . ?
O4 Li1' C7 56.4(7) . . ?
O2 Li1' C7 105.3(10) . . ?
C2' Li1' C7 126.2(12) . . ?
O9' Li1' C6 99.9(18) . . ?
O3 Li1' C6 28.5(5) . . ?
O1' Li1' C6 117.6(13) . . ?
O4 Li1' C6 107.2(10) . . ?
O2 Li1' C6 54.5(7) . . ?
C2' Li1' C6 135.0(12) . . ?
C7 Li1' C6 50.8(6) . . ?
C11 S1 Ag1 86.5(3) . . ?
C11 S2 Ag1 85.5(3) . . ?
C22 S3 Ag1 93.2(3) . . ?
C22 S4 Ag1 79.3(3) . . ?
C3 O1 C2 105.1(14) . . ?
C2' O1' C3 137(2) . . ?
C2' O1' Li1' 101.5(18) . . ?
C3 O1' Li1' 114.2(14) . . ?
C5 O2 C4 114.2(8) . . ?
C5 O2 Li1' 102.2(9) . . ?
C4 O2 Li1' 106.2(8) . . ?
C7 O3 C6 113.8(8) . . ?
C7 O3 Li1' 108.2(10) . . ?
C6 O3 Li1' 111.0(10) . . ?
C8 O4 C9 113.6(8) . . ?
C8 O4 Li1' 105.4(9) . . ?
C9 O4 Li1' 140.1(9) . . ?
C13 O5 C14 113.5(7) . . ?
C13 O5 Li1 137.5(9) . . ?
C14 O5 Li1 108.9(9) . . ?
C15 O6 C16 114.6(8) . . ?
C15 O6 Li1 102.2(10) . . ?
C16 O6 Li1 110.0(9) . . ?
C18 O7 C17 105.2(16) . . ?
C18 O7 Li1 103.9(15) . . ?
C17 O7 Li1 116.3(12) . . ?
C20 O8 C19 112.8(14) . . ?
C20 O8 Li1 119.2(12) . . ?
C19 O8 Li1 111.7(16) . . ?
C17 O7' C18' 120.4(16) . . ?
C20 O8' C19' 115.9(15) . . ?
C11 N1 C1 129.9(11) . . ?
C11 N1 C10 120.4(7) . . ?
C1 N1 C10 109.6(10) . . ?
C11 N1 C1' 111.3(10) . . ?
C10 N1 C1' 128.1(10) . . ?
C22 N2 C21 121.5(8) . . ?
C22 N2 C12 120.7(8) . . ?
C21 N2 C12 117.7(7) . . ?
N1 C1 C2 111.7(18) . . ?
O1 C2 C1 87.9(15) . . ?
N1 C1' C2' 107.0(17) . . ?
O1' C2' C1' 134(2) . . ?
O1' C2' Li1' 52.6(14) . . ?
C1' C2' Li1' 117.3(16) . . ?
O1' C3 C4 111.6(11) . . ?
O1 C3 C4 103.7(11) . . ?
O2 C4 C3 110.4(9) . . ?
O2 C5 C6 109.0(8) . . ?
O3 C6 C5 106.9(8) . . ?
O3 C6 Li1' 40.5(7) . . ?
C5 C6 Li1' 82.5(8) . . ?
O3 C7 C8 108.8(8) . . ?
O3 C7 Li1' 42.6(7) . . ?
C8 C7 Li1' 81.6(8) . . ?
O4 C8 C7 108.0(8) . . ?
O4 C9 C10 111.3(8) . . ?
N1 C10 C9 115.0(9) . . ?
N1 C11 S1 120.6(6) . . ?
N1 C11 S2 120.5(6) . . ?
S1 C11 S2 118.8(5) . . ?
N2 C12 C13 114.7(9) . . ?
O5 C13 C12 110.5(8) . . ?
O5 C14 C15 109.1(8) . . ?
O6 C15 C14 108.3(8) . . ?
O6 C16 C17 106.9(8) . . ?
O7' C17 C16 121.9(11) . . ?
O7 C17 C16 96.1(10) . . ?
O7 C18 C19 113(2) . . ?
O8 C19 C18 105.7(19) . . ?
O7' C18' C19' 111(2) . . ?
O8' C19' C18' 106.3(19) . . ?
O8 C20 C21 105.4(9) . . ?
O8' C20 C21 112.2(9) . . ?
N2 C21 C20 114.4(7) . . ?
N2 C22 S4 120.5(7) . . ?
N2 C22 S3 119.4(8) . . ?
S4 C22 S3 120.1(5) . . ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_IC20819
_database_code_depnum_ccdc_archive 'CCDC 2195265'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H20 Ag N O4 S2'
_chemical_formula_weight         402.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   16.7239(16)
_cell_length_b                   21.489(3)
_cell_length_c                   8.2014(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2947.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4800
_cell_measurement_theta_min      3.021
_cell_measurement_theta_max      29.787

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.659
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 19.2486
_diffrn_reflns_number            13261
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2592
_reflns_number_gt                2149
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+3.0552P] 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         2592
_refine_ls_number_parameters     172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.78683(2) 0.69166(2) 0.55617(4) 0.01649(14) Uani 1 1 d . U . . .
S1 S 0.80012(5) 0.64483(5) 0.26810(11) 0.0126(2) Uani 1 1 d . U . . .
S2 S 0.88967(6) 0.72501(5) 0.02954(12) 0.0152(3) Uani 1 1 d . . . . .
O1 O 1.02952(15) 0.52741(14) 0.2848(3) 0.0152(6) Uani 1 1 d . . . . .
O2 O 1.14065(15) 0.50001(14) 0.0541(3) 0.0147(6) Uani 1 1 d . . . . .
O3 O 1.25399(16) 0.60191(13) 0.0268(3) 0.0148(6) Uani 1 1 d . . . . .
O4 O 1.13370(16) 0.70430(14) 0.0294(3) 0.0164(7) Uani 1 1 d . . . . .
N1 N 0.95762(18) 0.66090(16) 0.2683(3) 0.0116(7) Uani 1 1 d . . . . .
C1 C 0.8891(2) 0.6768(2) 0.1970(4) 0.0107(9) Uani 1 1 d . . . . .
C2 C 0.9606(2) 0.6137(2) 0.3990(4) 0.0136(9) Uani 1 1 d . . . . .
H1A H 0.917155 0.622323 0.477787 0.016 Uiso 1 1 calc R U . . .
H1B H 1.012046 0.617900 0.457784 0.016 Uiso 1 1 calc R U . . .
C3 C 0.9525(2) 0.5473(2) 0.3389(5) 0.0140(9) Uani 1 1 d . . . . .
H3A H 0.933258 0.520101 0.428092 0.017 Uiso 1 1 calc R U . . .
H3B H 0.913595 0.545281 0.248027 0.017 Uiso 1 1 calc R U . . .
C4 C 1.0280(2) 0.4683(2) 0.2061(5) 0.0143(9) Uani 1 1 d . . . . .
H4A H 0.993323 0.470016 0.108374 0.017 Uiso 1 1 calc R U . . .
H4B H 1.006463 0.436316 0.281104 0.017 Uiso 1 1 calc R U . . .
C5 C 1.1118(2) 0.4521(2) 0.1579(5) 0.0154(9) Uani 1 1 d . . . . .
H5A H 1.146093 0.448685 0.255927 0.018 Uiso 1 1 calc R U . . .
H5B H 1.112707 0.411650 0.100004 0.018 Uiso 1 1 calc R U . . .
C6 C 1.2233(2) 0.4932(2) 0.0151(5) 0.0141(9) Uani 1 1 d . . . . .
H6A H 1.231584 0.455137 -0.050707 0.017 Uiso 1 1 calc R U . . .
H6B H 1.255214 0.489603 0.116236 0.017 Uiso 1 1 calc R U . . .
C7 C 1.2489(2) 0.5494(2) -0.0797(4) 0.0147(9) Uani 1 1 d . . . . .
H7A H 1.301641 0.541665 -0.130618 0.018 Uiso 1 1 calc R U . . .
H7B H 1.209815 0.557974 -0.167547 0.018 Uiso 1 1 calc R U . . .
C8 C 1.2585(2) 0.6588(2) -0.0626(4) 0.0144(9) Uani 1 1 d . . . . .
H8A H 1.290476 0.651880 -0.162580 0.017 Uiso 1 1 calc R U . . .
H8B H 1.286592 0.690283 0.004310 0.017 Uiso 1 1 calc R U . . .
C9 C 1.1780(2) 0.6837(2) -0.1098(5) 0.0148(9) Uani 1 1 d . . . . .
H9A H 1.184934 0.718907 -0.186294 0.018 Uiso 1 1 calc R U . . .
H9B H 1.147389 0.650767 -0.166688 0.018 Uiso 1 1 calc R U . . .
C10 C 1.0747(2) 0.6608(2) 0.0830(4) 0.0140(9) Uani 1 1 d . . . . .
H10A H 1.100089 0.621438 0.118703 0.017 Uiso 1 1 calc R U . . .
H10B H 1.036370 0.651448 -0.005703 0.017 Uiso 1 1 calc R U . . .
C11 C 1.0328(2) 0.6924(2) 0.2246(5) 0.0155(9) Uani 1 1 d . . . . .
H11A H 1.068820 0.692665 0.320426 0.019 Uiso 1 1 calc R U . . .
H11C H 1.021222 0.736164 0.195159 0.019 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 S1 2.4795(10) 8_756 ?
Ag1 S2 2.4925(11) 7_576 ?
Ag1 S1 2.5775(10) . ?
Ag1 Ag1 2.7937(7) 2_665 ?
S1 C1 1.739(4) . ?
S2 C1 1.721(4) . ?
O1 C4 1.426(5) . ?
O1 C3 1.428(4) . ?
O2 C5 1.420(5) . ?
O2 C6 1.426(4) . ?
O3 C8 1.428(5) . ?
O3 C7 1.429(5) . ?
O4 C10 1.429(5) . ?
O4 C9 1.431(5) . ?
N1 C1 1.331(5) . ?
N1 C11 1.472(5) . ?
N1 C2 1.476(5) . ?
C2 C3 1.516(6) . ?
C4 C5 1.498(5) . ?
C6 C7 1.499(6) . ?
C8 C9 1.500(6) . ?
C10 C11 1.518(5) . ?

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
S1 Ag1 S2 139.26(3) 8_756 7_576 ?
S1 Ag1 S1 122.32(4) 8_756 . ?
S2 Ag1 S1 98.09(3) 7_576 . ?
S1 Ag1 Ag1 96.06(3) 8_756 2_665 ?
S2 Ag1 Ag1 70.09(3) 7_576 2_665 ?
S1 Ag1 Ag1 112.85(2) . 2_665 ?
C1 S1 Ag1 96.12(13) . 8_755 ?
C1 S1 Ag1 103.12(13) . . ?
Ag1 S1 Ag1 115.69(4) 8_755 . ?
C1 S2 Ag1 111.03(13) . 7_575 ?
C4 O1 C3 113.1(3) . . ?
C5 O2 C6 112.9(3) . . ?
C8 O3 C7 111.4(3) . . ?
C10 O4 C9 113.6(3) . . ?
C1 N1 C11 120.7(3) . . ?
C1 N1 C2 121.6(3) . . ?
C11 N1 C2 117.6(3) . . ?
N1 C1 S2 120.0(3) . . ?
N1 C1 S1 119.2(3) . . ?
S2 C1 S1 120.7(2) . . ?
N1 C2 C3 114.0(3) . . ?
O1 C3 C2 107.6(3) . . ?
O1 C4 C5 108.1(3) . . ?
O2 C5 C4 107.9(3) . . ?
O2 C6 C7 108.1(3) . . ?
O3 C7 C6 109.6(3) . . ?
O3 C8 C9 113.0(3) . . ?
O4 C9 C8 111.7(3) . . ?
O4 C10 C11 105.1(3) . . ?
N1 C11 C10 112.0(3) . . ?

_refine_diff_density_max         1.358
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_hjw02_Lee
_database_code_depnum_ccdc_archive 'CCDC 2195268'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-08-06 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 Ag K N2 O8 S4'
_chemical_formula_weight         735.77

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   9.656(2)
_cell_length_b                   9.656(2)
_cell_length_c                   57.87(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4672(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3497
_cell_measurement_theta_min      2.112
_cell_measurement_theta_max      25.498

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.093
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36217
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3589
_reflns_number_gt                3495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+11.1122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1116 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.024(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3589
_refine_ls_number_parameters     186
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_restrained_S_all      1.351
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.25103(11) 1.000000 0.000000 0.0478(3) Uani 1 2 d S T P . .
K1 K -0.13718(13) 0.13718(13) 0.083333 0.0330(5) Uani 1 2 d S T P A .
S1 S 0.0786(2) 0.8047(2) 0.02991(3) 0.0358(4) Uani 1 1 d . . . . .
S2 S 0.2429(3) 0.7090(2) -0.00449(3) 0.0390(4) Uani 1 1 d . . . . .
O1 O -0.1026(9) 0.4425(7) 0.08694(8) 0.0538(18) Uani 1 1 d D . . . .
O2 O -0.0152(7) 0.3067(7) 0.12406(9) 0.0474(14) Uani 1 1 d D . . . .
O3 O 0.1680(8) 0.2307(10) 0.09627(9) 0.0604(19) Uani 1 1 d D . . . .
O4 O 0.1299(8) 0.2787(9) 0.04923(10) 0.0590(18) Uani 1 1 d D . . . .
N1 N 0.0380(7) 0.5135(7) 0.02721(9) 0.0331(13) Uani 1 1 d . . . . .
C1 C -0.0695(10) 0.4730(9) 0.04719(12) 0.0383(17) Uani 1 1 d . . . . .
H1A H -0.141451 0.355649 0.047679 0.046 Uiso 1 1 calc R U . . .
H1B H -0.136717 0.522911 0.045157 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0179(11) 0.5272(10) 0.06979(11) 0.0428(18) Uani 1 1 d . . . . .
H2A H 0.103659 0.499711 0.070767 0.051 Uiso 1 1 calc R U . . .
H2B H 0.065702 0.644201 0.071711 0.051 Uiso 1 1 calc R U . . .
C3 C -0.0768(15) 0.5018(16) 0.10979(16) 0.046(3) Uani 0.739(13) 1 d D U P A 1
H3A H -0.176543 0.443660 0.118897 0.056 Uiso 0.739(13) 1 calc R U P A 1
H3B H -0.043363 0.616819 0.109730 0.056 Uiso 0.739(13) 1 calc R U P A 1
C4 C 0.0531(14) 0.4775(11) 0.1203(2) 0.044(3) Uani 0.739(13) 1 d D U P A 1
H4A H 0.145997 0.518032 0.109776 0.053 Uiso 0.739(13) 1 calc R U P A 1
H4B H 0.089369 0.535811 0.135183 0.053 Uiso 0.739(13) 1 calc R U P A 1
C3' C -0.031(5) 0.534(4) 0.1069(4) 0.046(3) Uani 0.261(13) 1 d D . P A 2
H3'A H -0.102262 0.572066 0.112746 0.056 Uiso 0.261(13) 1 calc R U P A 2
H3'B H 0.069808 0.629690 0.102028 0.056 Uiso 0.261(13) 1 calc R U P A 2
C4' C 0.009(5) 0.460(3) 0.1272(5) 0.044(3) Uani 0.261(13) 1 d D . P A 2
H4'A H 0.122700 0.531354 0.131256 0.053 Uiso 0.261(13) 1 calc R U P A 2
H4'B H -0.055832 0.457615 0.140578 0.053 Uiso 0.261(13) 1 calc R U P A 2
C5 C 0.0987(12) 0.2696(13) 0.13357(14) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.043623 0.154652 0.137641 0.067 Uiso 1 1 calc R U . . .
H5B H 0.142616 0.331562 0.147986 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2328(11) 0.3050(12) 0.11763(15) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.300451 0.421968 0.115492 0.064 Uiso 1 1 calc R U . . .
H6B H 0.299960 0.263711 0.124144 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2938(13) 0.2887(16) 0.07952(18) 0.055(3) Uani 0.739(13) 1 d D U P A 1
H7A H 0.375645 0.260901 0.084128 0.066 Uiso 0.739(13) 1 calc R U P A 1
H7B H 0.345757 0.406470 0.078134 0.066 Uiso 0.739(13) 1 calc R U P A 1
C8 C 0.2175(17) 0.2093(18) 0.0566(2) 0.060(3) Uani 0.739(13) 1 d D U P A 1
H8A H 0.300925 0.227103 0.045159 0.072 Uiso 0.739(13) 1 calc R U P A 1
H8B H 0.146906 0.092659 0.058768 0.072 Uiso 0.739(13) 1 calc R U P A 1
C7' C 0.229(4) 0.165(4) 0.0800(4) 0.055(3) Uani 0.261(13) 1 d D . P A 2
H7'A H 0.147826 0.055073 0.075528 0.066 Uiso 0.261(13) 1 calc R U P A 2
H7'B H 0.326461 0.167620 0.085607 0.066 Uiso 0.261(13) 1 calc R U P A 2
C8' C 0.264(3) 0.285(5) 0.0604(6) 0.060(3) Uani 0.261(13) 1 d D . P A 2
H8'A H 0.331708 0.393920 0.066585 0.072 Uiso 0.261(13) 1 calc R U P A 2
H8'B H 0.327807 0.267335 0.048509 0.072 Uiso 0.261(13) 1 calc R U P A 2
C9 C 0.1760(13) 0.3551(11) 0.02724(14) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.197387 0.287546 0.016621 0.069 Uiso 1 1 calc R U . . .
H9B H 0.276388 0.458636 0.028965 0.069 Uiso 1 1 calc R U . . .
C10 C 0.0525(12) 0.3833(9) 0.01703(13) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.075782 0.405755 0.000349 0.057 Uiso 1 1 calc R U . . .
H10B H -0.052107 0.283710 0.018384 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1137(8) 0.6600(8) 0.01822(10) 0.0299(14) 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
Ag1 S1 2.4865(18) 8_675 ?
Ag1 S1 2.4865(18) . ?
Ag1 S2 2.784(2) 8_675 ?
Ag1 S2 2.784(2) . ?
K1 O3 2.720(6) 10 ?
K1 O3 2.720(6) . ?
K1 O2 2.774(5) 10 ?
K1 O2 2.774(5) . ?
K1 O1 2.803(6) . ?
K1 O1 2.804(6) 10 ?
K1 O4 2.981(6) . ?
K1 O4 2.981(6) 10 ?
K1 C2 3.376(8) 10 ?
K1 C7' 3.41(3) 10 ?
K1 C8 3.496(13) 10 ?
K1 C5 3.516(8) 10 ?
S1 C11 1.732(7) . ?
S2 C11 1.708(7) . ?
O1 C3' 1.407(13) . ?
O1 C3 1.412(9) . ?
O1 C2 1.434(10) . ?
O2 C4' 1.389(12) . ?
O2 C5 1.426(10) . ?
O2 C4 1.454(9) . ?
O3 C6 1.409(10) . ?
O3 C7' 1.412(12) . ?
O3 C7 1.431(9) . ?
O4 C8 1.384(10) . ?
O4 C8' 1.421(13) . ?
O4 C9 1.426(9) . ?
N1 C11 1.331(9) . ?
N1 C10 1.456(9) . ?
N1 C1 1.471(9) . ?
C1 C2 1.501(10) . ?
C3 C4 1.514(10) . ?
C3' C4' 1.520(13) . ?
C5 C6 1.483(13) . ?
C7 C8 1.523(11) . ?
C7' C8' 1.530(13) . ?
C9 C10 1.474(13) . ?

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
S1 Ag1 S1 146.21(10) 8_675 . ?
S1 Ag1 S2 68.24(6) 8_675 8_675 ?
S1 Ag1 S2 130.36(6) . 8_675 ?
S1 Ag1 S2 130.36(6) 8_675 . ?
S1 Ag1 S2 68.25(6) . . ?
S2 Ag1 S2 123.07(10) 8_675 . ?
O3 K1 O3 98.8(3) 10 . ?
O3 K1 O2 60.02(17) 10 10 ?
O3 K1 O2 133.33(17) . 10 ?
O3 K1 O2 133.32(17) 10 . ?
O3 K1 O2 60.02(17) . . ?
O2 K1 O2 163.5(2) 10 . ?
O3 K1 O1 163.8(2) 10 . ?
O3 K1 O1 95.2(2) . . ?
O2 K1 O1 104.16(18) 10 . ?
O2 K1 O1 61.57(16) . . ?
O3 K1 O1 95.2(2) 10 10 ?
O3 K1 O1 163.8(2) . 10 ?
O2 K1 O1 61.57(16) 10 10 ?
O2 K1 O1 104.16(18) . 10 ?
O1 K1 O1 72.3(3) . 10 ?
O3 K1 O4 93.3(2) 10 . ?
O3 K1 O4 58.97(18) . . ?
O2 K1 O4 79.86(19) 10 . ?
O2 K1 O4 106.08(19) . . ?
O1 K1 O4 86.93(18) . . ?
O1 K1 O4 128.49(16) 10 . ?
O3 K1 O4 58.97(18) 10 10 ?
O3 K1 O4 93.3(2) . 10 ?
O2 K1 O4 106.08(19) 10 10 ?
O2 K1 O4 79.86(19) . 10 ?
O1 K1 O4 128.49(16) . 10 ?
O1 K1 O4 86.92(18) 10 10 ?
O4 K1 O4 138.8(2) . 10 ?
O3 K1 C2 83.7(2) 10 10 ?
O3 K1 C2 150.05(16) . 10 ?
O2 K1 C2 73.64(17) 10 10 ?
O2 K1 C2 96.60(18) . 10 ?
O1 K1 C2 88.2(2) . 10 ?
O1 K1 C2 24.66(18) 10 10 ?
O4 K1 C2 150.97(18) . 10 ?
O4 K1 C2 62.33(19) 10 10 ?
O3 K1 C7' 23.4(5) 10 10 ?
O3 K1 C7' 80.8(6) . 10 ?
O2 K1 C7' 83.3(5) 10 10 ?
O2 K1 C7' 110.7(5) . 10 ?
O1 K1 C7' 172.2(4) . 10 ?
O1 K1 C7' 110.2(5) 10 10 ?
O4 K1 C7' 96.6(5) . 10 ?
O4 K1 C7' 45.7(5) 10 10 ?
C2 K1 C7' 91.9(5) 10 10 ?
O3 K1 C8 42.6(2) 10 10 ?
O3 K1 C8 81.7(3) . 10 ?
O2 K1 C8 100.0(2) 10 10 ?
O2 K1 C8 91.2(2) . 10 ?
O1 K1 C8 149.1(2) . 10 ?
O1 K1 C8 103.5(3) 10 10 ?
O4 K1 C8 116.4(3) . 10 ?
O4 K1 C8 23.0(2) 10 10 ?
C2 K1 C8 80.3(3) 10 10 ?
C7' K1 C8 24.0(5) 10 10 ?
O3 K1 C5 41.8(2) 10 10 ?
O3 K1 C5 115.2(2) . 10 ?
O2 K1 C5 22.50(19) 10 10 ?
O2 K1 C5 174.0(2) . 10 ?
O1 K1 C5 123.81(19) . 10 ?
O1 K1 C5 80.9(2) 10 10 ?
O4 K1 C5 72.6(2) . 10 ?
O4 K1 C5 97.2(2) 10 10 ?
C2 K1 C5 86.6(2) 10 10 ?
C7' K1 C5 63.9(5) 10 10 ?
C8 K1 C5 84.3(2) 10 10 ?
C11 S1 Ag1 90.7(2) . . ?
C11 S2 Ag1 81.7(2) . . ?
C3' O1 C2 101.9(19) . . ?
C3 O1 C2 119.2(8) . . ?
C3' O1 K1 118.9(14) . . ?
C3 O1 K1 113.6(6) . . ?
C2 O1 K1 100.6(4) . . ?
C4' O2 C5 118.5(17) . . ?
C5 O2 C4 111.9(7) . . ?
C4' O2 K1 122.3(13) . . ?
C5 O2 K1 109.4(5) . . ?
C4 O2 K1 111.2(6) . . ?
C6 O3 C7' 129.4(16) . . ?
C6 O3 C7 108.7(8) . . ?
C6 O3 K1 122.8(5) . . ?
C7' O3 K1 106.8(16) . . ?
C7 O3 K1 120.7(6) . . ?
C8 O4 C9 114.7(8) . . ?
C8' O4 C9 109.9(14) . . ?
C8 O4 K1 99.9(7) . . ?
C8' O4 K1 106.3(14) . . ?
C9 O4 K1 143.4(6) . . ?
C11 N1 C10 121.4(6) . . ?
C11 N1 C1 121.9(6) . . ?
C10 N1 C1 116.6(6) . . ?
N1 C1 C2 113.2(7) . . ?
O1 C2 C1 104.5(7) . . ?
O1 C3 C4 107.9(9) . . ?
O2 C4 C3 107.1(10) . . ?
O1 C3' C4' 120(3) . . ?
O2 C4' C3' 117(2) . . ?
O2 C5 C6 113.3(7) . . ?
O3 C6 C5 108.3(7) . . ?
O3 C7 C8 106.8(9) . . ?
O4 C8 C7 106.5(9) . . ?
O3 C7' C8' 98(2) . . ?
O4 C8' C7' 117(2) . . ?
O4 C9 C10 112.4(7) . . ?
N1 C10 C9 115.7(7) . . ?
N1 C11 S2 122.1(5) . . ?
N1 C11 S1 118.7(5) . . ?
S2 C11 S1 119.2(4) . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_hjw09_Lee
_database_code_depnum_ccdc_archive 'CCDC 2195266'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 Ag N2 Na O8 S4'
_chemical_formula_weight         719.66

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.430(6)
_cell_length_b                   20.015(5)
_cell_length_c                   18.982(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.95(2)
_cell_angle_gamma                90
_cell_volume                     11877(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5602
_cell_measurement_theta_min      1.205
_cell_measurement_theta_max      2.500

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.021
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44976
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.208
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13527
_reflns_number_gt                5601
_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. 
the exposed time is 30 sec per frame 
the default scan width is 0.3 degree per scan.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0884P)²] 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         13527
_refine_ls_number_parameters     693
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25042(2) 0.24709(3) 0.23546(3) 0.0608(2) Uani 1 1 d . . . . .
Na1 Na 0.50395(8) 0.27044(13) 0.51871(13) 0.0406(7) Uani 1 1 d . . . . .
S1 S 0.32099(5) 0.16947(10) 0.22756(9) 0.0442(5) Uani 1 1 d . . . . .
S2 S 0.31005(5) 0.28109(9) 0.32533(9) 0.0406(4) Uani 1 1 d . . . . .
S3 S 0.16999(5) 0.21113(10) 0.25166(9) 0.0441(5) Uani 1 1 d . . . . .
S4 S 0.19835(5) 0.29523(10) 0.13750(10) 0.0465(5) Uani 1 1 d . . . . .
O1 O 0.45339(13) 0.1340(2) 0.4004(2) 0.0394(11) Uani 1 1 d . . . . .
O2 O 0.49312(13) 0.1544(2) 0.5433(2) 0.0390(11) Uani 1 1 d . . . . .
O3 O 0.4654(2) 0.2562(3) 0.6226(3) 0.0687(17) Uani 1 1 d D . . . .
O4 O 0.42022(15) 0.2901(3) 0.4923(2) 0.0576(15) Uani 1 1 d D . . . .
O5 O 0.05879(14) 0.1589(2) 0.1034(2) 0.0455(12) Uani 1 1 d . . . . .
O6 O 0.00218(13) 0.1110(2) -0.0070(2) 0.0444(12) Uani 1 1 d . . . . .
O7 O 0.00955(13) 0.2130(2) -0.1038(2) 0.0398(11) Uani 1 1 d . . . . .
O8 O 0.07532(13) 0.2793(2) -0.0225(2) 0.0408(11) Uani 1 1 d . . . . .
N1 N 0.38391(15) 0.2180(3) 0.3197(3) 0.0344(13) Uani 1 1 d . . . . .
N2 N 0.11696(17) 0.2696(3) 0.1514(3) 0.0418(14) Uani 1 1 d . . . . .
C1 C 0.4135(2) 0.1707(4) 0.2935(3) 0.0448(18) Uani 1 1 d . . . . .
H1A H 0.439988 0.194723 0.285022 0.054 Uiso 1 1 calc R U . . .
H1B H 0.400641 0.153057 0.247407 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4251(2) 0.1128(3) 0.3421(4) 0.0464(19) Uani 1 1 d . . . . .
H2A H 0.398922 0.093937 0.359180 0.056 Uiso 1 1 calc R U . . .
H2B H 0.438875 0.077344 0.316027 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4655(2) 0.0805(3) 0.4458(4) 0.0417(17) Uani 1 1 d . . . . .
H3A H 0.474118 0.041988 0.417800 0.050 Uiso 1 1 calc R U . . .
H3B H 0.440841 0.066519 0.470931 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5020(2) 0.1006(3) 0.4987(4) 0.0450(19) Uani 1 1 d . . . . .
H4A H 0.510662 0.061501 0.528702 0.054 Uiso 1 1 calc R U . . .
H4B H 0.526565 0.113092 0.472831 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4612(2) 0.1398(4) 0.5888(4) 0.054(2) Uani 1 1 d . . . . .
H5A H 0.465554 0.094290 0.608603 0.064 Uiso 1 1 calc R U . . .
H5B H 0.432519 0.141891 0.562009 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4644(2) 0.1898(3) 0.6470(3) 0.0440(18) Uani 1 1 d . . . . .
H6A H 0.439677 0.184339 0.674780 0.053 Uiso 1 1 calc R U . . .
H6B H 0.490723 0.181016 0.679067 0.053 Uiso 1 1 calc R U . . .
C7 C 0.4368(4) 0.3087(7) 0.6182(7) 0.059(4) Uani 0.505(10) 1 d D U P A 1
H7A H 0.450561 0.350701 0.605113 0.070 Uiso 0.505(10) 1 calc R U P A 1
H7B H 0.424428 0.315293 0.663669 0.070 Uiso 0.505(10) 1 calc R U P A 1
C8 C 0.4027(5) 0.2863(9) 0.5601(6) 0.053(4) Uani 0.505(10) 1 d D U P A 1
H8A H 0.393810 0.239917 0.569114 0.063 Uiso 0.505(10) 1 calc R U P A 1
H8B H 0.377230 0.315550 0.559635 0.063 Uiso 0.505(10) 1 calc R U P A 1
C7' C 0.4193(4) 0.2696(8) 0.6084(9) 0.059(4) Uani 0.495(10) 1 d D . P A 2
H7'A H 0.408312 0.283804 0.653078 0.070 Uiso 0.495(10) 1 calc R U P A 2
H7'B H 0.404617 0.227423 0.593229 0.070 Uiso 0.495(10) 1 calc R U P A 2
C8' C 0.4072(6) 0.3227(7) 0.5521(6) 0.053(4) Uani 0.495(10) 1 d D . P A 2
H8'A H 0.376140 0.331997 0.546858 0.063 Uiso 0.495(10) 1 calc R U P A 2
H8'B H 0.423189 0.364843 0.562434 0.063 Uiso 0.495(10) 1 calc R U P A 2
C9 C 0.3924(2) 0.2512(3) 0.4454(3) 0.0430(18) Uani 1 1 d . . . . .
H9A H 0.362260 0.262401 0.450973 0.052 Uiso 1 1 calc R U . . .
H9B H 0.396883 0.203093 0.455873 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4022(2) 0.2663(3) 0.3714(3) 0.0380(17) Uani 1 1 d . . . . .
H10A H 0.390984 0.311228 0.357926 0.046 Uiso 1 1 calc R U . . .
H10B H 0.433590 0.267271 0.370388 0.046 Uiso 1 1 calc R U . . .
C11 C 0.34205(18) 0.2216(3) 0.2927(3) 0.0318(15) Uani 1 1 d . . . . .
C12 C 0.0819(2) 0.2433(4) 0.1870(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.056111 0.270225 0.172102 0.069 Uiso 1 1 calc R U . . .
H12B H 0.088860 0.250286 0.238556 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0708(2) 0.1719(4) 0.1753(4) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.095695 0.143795 0.192164 0.071 Uiso 1 1 calc R U . . .
H13B H 0.046893 0.159974 0.203127 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0505(2) 0.0898(4) 0.0932(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.025780 0.076338 0.118406 0.064 Uiso 1 1 calc R U . . .
H14B H 0.075677 0.063330 0.112127 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0410(2) 0.0779(4) 0.0166(4) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.064512 0.095291 -0.008998 0.063 Uiso 1 1 calc R U . . .
H15B H 0.038099 0.029366 0.007223 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0108(2) 0.1017(4) -0.0810(4) 0.0490(19) Uani 1 1 d . . . . .
H16A H -0.041500 0.112682 -0.091154 0.059 Uiso 1 1 calc R U . . .
H16B H -0.006790 0.054309 -0.093787 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0148(2) 0.1451(4) -0.1243(4) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.045385 0.132444 -0.116650 0.060 Uiso 1 1 calc R U . . .
H17B H 0.004974 0.139442 -0.175233 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0374(2) 0.2592(4) -0.1336(3) 0.0460(19) Uani 1 1 d . . . . .
H18A H 0.024779 0.304524 -0.133763 0.055 Uiso 1 1 calc R U . . .
H18B H 0.040308 0.246515 -0.183325 0.055 Uiso 1 1 calc R U . . .
C19 C 0.0806(2) 0.2601(4) -0.0925(4) 0.0423(18) Uani 1 1 d . . . . .
H19A H 0.093725 0.215143 -0.092810 0.051 Uiso 1 1 calc R U . . .
H19B H 0.099467 0.292087 -0.113943 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1144(2) 0.2836(5) 0.0215(4) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.134930 0.311021 -0.002118 0.071 Uiso 1 1 calc R U . . .
H20B H 0.126662 0.238351 0.029194 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1076(2) 0.3142(4) 0.0912(4) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.125904 0.354354 0.098456 0.062 Uiso 1 1 calc R U . . .
H21B H 0.077427 0.328990 0.089728 0.062 Uiso 1 1 calc R U . . .
C22 C 0.15799(19) 0.2591(3) 0.1784(3) 0.0351(16) Uani 1 1 d . . . . .
Ag2 Ag 0.500000 0.01656(5) 0.750000 0.0676(3) Uani 1 2 d S T P . .
Ag3 Ag 0.000000 -0.00112(4) 0.250000 0.0486(3) Uani 1 2 d S T P . .
Na2 Na 0.24848(7) 0.03001(13) 0.52861(13) 0.0375(6) Uani 1 1 d . . . . .
S5 S 0.44574(5) -0.03723(9) 0.65331(9) 0.0428(5) Uani 1 1 d . . . . .
S6 S 0.42339(5) 0.05945(9) 0.76123(9) 0.0423(5) Uani 1 1 d . . . . .
S7 S 0.07482(6) -0.08420(11) 0.23815(9) 0.0519(5) Uani 1 1 d . . . . .
S8 S 0.06243(6) 0.03045(10) 0.33043(10) 0.0497(5) Uani 1 1 d . . . . .
O9 O 0.32358(13) -0.0167(2) 0.4910(2) 0.0397(12) Uani 1 1 d . . . . .
O10 O 0.25758(13) 0.0410(2) 0.4028(2) 0.0343(11) Uani 1 1 d . . . . .
O11 O 0.24897(13) 0.1462(2) 0.4918(2) 0.0410(12) Uani 1 1 d . . . . .
O12 O 0.30584(14) 0.1031(2) 0.6099(2) 0.0442(12) Uani 1 1 d . . . . .
O13 O 0.20636(13) -0.1130(2) 0.4189(2) 0.0417(12) Uani 1 1 d . . . . .
O14 O 0.24225(13) -0.0842(2) 0.5628(2) 0.0384(11) Uani 1 1 d . . . . .
O15 O 0.20441(15) 0.0153(3) 0.6324(3) 0.0495(13) Uani 1 1 d . . . . .
O16 O 0.17006(14) 0.0546(2) 0.4956(2) 0.0481(13) Uani 1 1 d . . . . .
N3 N 0.36658(17) 0.0002(3) 0.6676(3) 0.0372(14) Uani 1 1 d . . . . .
N4 N 0.13633(16) -0.0331(3) 0.3305(3) 0.0389(14) Uani 1 1 d . . . . .
C23 C 0.3537(2) -0.0423(4) 0.6080(3) 0.0463(19) Uani 1 1 d . . . . .
H23A H 0.322709 -0.051415 0.606802 0.056 Uiso 1 1 calc R U . . .
H23B H 0.368941 -0.085525 0.614796 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3625(2) -0.0134(4) 0.5379(3) 0.0460(19) Uani 1 1 d . . . . .
H24A H 0.372080 0.033595 0.543999 0.055 Uiso 1 1 calc R U . . .
H24B H 0.385368 -0.039145 0.518008 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3297(2) -0.0007(4) 0.4206(3) 0.0424(18) Uani 1 1 d . . . . .
H25A H 0.349976 -0.032560 0.402263 0.051 Uiso 1 1 calc R U . . .
H25B H 0.341716 0.044911 0.418207 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2876(2) -0.0044(4) 0.3776(3) 0.0414(18) Uani 1 1 d . . . . .
H26A H 0.291320 0.006258 0.327611 0.050 Uiso 1 1 calc R U . . .
H26B H 0.276372 -0.050483 0.379209 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2601(2) 0.1058(3) 0.3749(3) 0.0446(18) Uani 1 1 d . . . . .
H27A H 0.247540 0.106632 0.324831 0.054 Uiso 1 1 calc R U . . .
H27B H 0.290336 0.120189 0.376825 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2359(2) 0.1512(3) 0.4183(3) 0.0449(18) Uani 1 1 d . . . . .
H28A H 0.239795 0.197817 0.402897 0.054 Uiso 1 1 calc R U . . .
H28B H 0.205036 0.140444 0.409786 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2891(2) 0.1760(3) 0.5123(3) 0.0425(17) Uani 1 1 d . . . . .
H29A H 0.288642 0.223517 0.497726 0.051 Uiso 1 1 calc R U . . .
H29B H 0.311751 0.152861 0.489118 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2980(2) 0.1707(3) 0.5913(4) 0.0442(18) Uani 1 1 d . . . . .
H30A H 0.323156 0.198248 0.607981 0.053 Uiso 1 1 calc R U . . .
H30B H 0.273088 0.187361 0.614108 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3213(2) 0.0992(4) 0.6827(4) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.299014 0.115590 0.711611 0.068 Uiso 1 1 calc R U . . .
H31B H 0.346672 0.128531 0.692056 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3331(2) 0.0306(4) 0.7040(4) 0.051(2) Uani 1 1 d . . . . .
H32A H 0.342407 0.030523 0.755492 0.061 Uiso 1 1 calc R U . . .
H32B H 0.307224 0.002334 0.696279 0.061 Uiso 1 1 calc R U . . .
C33 C 0.40815(19) 0.0067(3) 0.6922(3) 0.0355(16) Uani 1 1 d . . . . .
C34 C 0.1658(2) -0.0828(4) 0.3082(4) 0.0456(18) Uani 1 1 d . . . . .
H34A H 0.192525 -0.060277 0.298151 0.055 Uiso 1 1 calc R U . . .
H34B H 0.152996 -0.103621 0.263651 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1765(2) -0.1366(4) 0.3620(4) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.150031 -0.151706 0.381226 0.059 Uiso 1 1 calc R U . . .
H35B H 0.188962 -0.175282 0.338968 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2184(2) -0.1638(3) 0.4690(4) 0.0462(19) Uani 1 1 d . . . . .
H36A H 0.227774 -0.203937 0.444360 0.055 Uiso 1 1 calc R U . . .
H36B H 0.193601 -0.176246 0.494335 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2539(2) -0.1397(4) 0.5207(4) 0.0485(19) Uani 1 1 d . . . . .
H37A H 0.263691 -0.176969 0.552608 0.058 Uiso 1 1 calc R U . . .
H37B H 0.278224 -0.126233 0.494608 0.058 Uiso 1 1 calc R U . . .
C38 C 0.2136(2) -0.1027(4) 0.6122(4) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.223169 -0.144846 0.636210 0.062 Uiso 1 1 calc R U . . .
H38B H 0.184582 -0.109552 0.587858 0.062 Uiso 1 1 calc R U . . .
C39 C 0.2132(2) -0.0470(4) 0.6655(4) 0.050(2) Uani 1 1 d . . . . .
H39A H 0.191303 -0.056589 0.697983 0.060 Uiso 1 1 calc R U . . .
H39B H 0.241411 -0.044941 0.694089 0.060 Uiso 1 1 calc R U . . .
C40 C 0.1596(2) 0.0241(5) 0.6150(4) 0.065(2) Uani 1 1 d . . . . .
H40A H 0.146123 0.039328 0.656992 0.078 Uiso 1 1 calc R U . . .
H40B H 0.146155 -0.018442 0.598156 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1543(2) 0.0750(4) 0.5585(4) 0.065(2) Uani 1 1 d . . . . .
H41A H 0.123509 0.085691 0.548509 0.078 Uiso 1 1 calc R U . . .
H41B H 0.169289 0.116334 0.575598 0.078 Uiso 1 1 calc R U . . .
C42 C 0.1440(2) 0.0069(4) 0.4540(4) 0.0437(18) Uani 1 1 d . . . . .
H42A H 0.113282 0.014755 0.458382 0.052 Uiso 1 1 calc R U . . .
H42B H 0.151354 -0.039235 0.469525 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1538(2) 0.0179(4) 0.3785(4) 0.0451(18) Uani 1 1 d . . . . .
H43A H 0.142214 0.061813 0.361906 0.054 Uiso 1 1 calc R U . . .
H43B H 0.185254 0.019310 0.377437 0.054 Uiso 1 1 calc R U . . .
C44 C 0.0947(2) -0.0300(4) 0.3009(3) 0.0378(17) 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
Ag1 S2 2.4947(18) . ?
Ag1 S4 2.5365(19) . ?
Ag1 S3 2.6766(19) . ?
Ag1 S1 2.7249(19) . ?
Na1 O7 2.374(5) 8_556 ?
Na1 O2 2.401(5) . ?
Na1 O6 2.423(5) 8_556 ?
Na1 O3 2.436(6) . ?
Na1 O5 2.642(5) 8_556 ?
Na1 O8 2.646(5) 8_556 ?
Na1 O4 2.657(5) . ?
Na1 C7 3.073(14) . ?
S1 C11 1.699(6) . ?
S2 C11 1.715(7) . ?
S3 C22 1.700(7) . ?
S4 C22 1.714(7) . ?
O1 C3 1.404(7) . ?
O1 C2 1.411(7) . ?
O2 C4 1.413(7) . ?
O2 C5 1.420(7) . ?
O3 C7 1.380(9) . ?
O3 C6 1.409(8) . ?
O3 C7' 1.472(9) . ?
O4 C8' 1.406(9) . ?
O4 C9 1.414(8) . ?
O4 C8 1.455(9) . ?
O5 C13 1.403(8) . ?
O5 C14 1.417(8) . ?
O6 C15 1.418(8) . ?
O6 C16 1.433(7) . ?
O7 C17 1.428(8) . ?
O7 C18 1.429(7) . ?
O8 C19 1.410(8) . ?
O8 C20 1.413(7) . ?
N1 C11 1.364(7) . ?
N1 C1 1.449(8) . ?
N1 C10 1.454(8) . ?
N2 C22 1.354(8) . ?
N2 C12 1.450(8) . ?
N2 C21 1.457(9) . ?
C1 C2 1.503(9) . ?
C3 C4 1.500(9) . ?
C5 C6 1.486(9) . ?
C7 C8 1.523(9) . ?
C7' C8' 1.526(9) . ?
C9 C10 1.499(9) . ?
C12 C13 1.483(10) . ?
C14 C15 1.473(10) . ?
C16 C17 1.488(9) . ?
C18 C19 1.494(9) . ?
C20 C21 1.493(9) . ?
Ag2 S6 2.5857(18) 2_656 ?
Ag2 S6 2.5858(18) . ?
Ag2 S5 2.6053(19) . ?
Ag2 S5 2.6053(19) 2_656 ?
Ag3 S8 2.4412(18) . ?
Ag3 S8 2.4412(18) 2 ?
Ag3 S7 2.908(2) 2 ?
Ag3 S7 2.908(2) . ?
Na2 O14 2.390(5) . ?
Na2 O11 2.428(5) . ?
Na2 O10 2.444(5) . ?
Na2 O16 2.528(5) . ?
Na2 O15 2.540(5) . ?
Na2 O12 2.682(5) . ?
Na2 O9 2.703(5) . ?
S5 C33 1.701(7) . ?
S6 C33 1.712(7) . ?
S7 C44 1.683(6) . ?
S8 C44 1.709(7) . ?
O9 C25 1.406(7) . ?
O9 C24 1.439(7) . ?
O10 C27 1.406(7) . ?
O10 C26 1.430(7) . ?
O11 C29 1.413(7) . ?
O11 C28 1.416(7) . ?
O12 C30 1.412(8) . ?
O12 C31 1.420(8) . ?
O13 C36 1.416(7) . ?
O13 C35 1.435(7) . ?
O14 C38 1.414(7) . ?
O14 C37 1.437(8) . ?
O15 C39 1.411(8) . ?
O15 C40 1.423(8) . ?
O16 C41 1.401(8) . ?
O16 C42 1.439(7) . ?
N3 C33 1.347(8) . ?
N3 C23 1.441(8) . ?
N3 C32 1.451(8) . ?
N4 C44 1.372(7) . ?
N4 C43 1.438(8) . ?
N4 C34 1.452(8) . ?
C23 C24 1.503(9) . ?
C25 C26 1.482(9) . ?
C27 C28 1.488(9) . ?
C29 C30 1.501(9) . ?
C31 C32 1.467(10) . ?
C34 C35 1.498(9) . ?
C36 C37 1.487(9) . ?
C38 C39 1.505(9) . ?
C40 C41 1.475(11) . ?
C42 C43 1.514(9) . ?

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
S2 Ag1 S4 141.23(7) . . ?
S2 Ag1 S3 130.27(6) . . ?
S4 Ag1 S3 68.97(6) . . ?
S2 Ag1 S1 68.59(6) . . ?
S4 Ag1 S1 130.04(6) . . ?
S3 Ag1 S1 129.56(6) . . ?
O7 Na1 O2 110.59(19) 8_556 . ?
O7 Na1 O6 70.62(17) 8_556 8_556 ?
O2 Na1 O6 170.57(18) . 8_556 ?
O7 Na1 O3 154.6(2) 8_556 . ?
O2 Na1 O3 68.74(17) . . ?
O6 Na1 O3 105.95(19) 8_556 . ?
O7 Na1 O5 114.30(17) 8_556 8_556 ?
O2 Na1 O5 119.76(18) . 8_556 ?
O6 Na1 O5 66.32(16) 8_556 8_556 ?
O3 Na1 O5 85.28(19) . 8_556 ?
O7 Na1 O8 67.15(15) 8_556 8_556 ?
O2 Na1 O8 80.48(16) . 8_556 ?
O6 Na1 O8 108.16(17) 8_556 8_556 ?
O3 Na1 O8 134.7(2) . 8_556 ?
O5 Na1 O8 82.04(15) 8_556 8_556 ?
O7 Na1 O4 88.10(17) 8_556 . ?
O2 Na1 O4 91.30(18) . . ?
O6 Na1 O4 79.34(17) 8_556 . ?
O3 Na1 O4 66.69(19) . . ?
O5 Na1 O4 127.35(17) 8_556 . ?
O8 Na1 O4 148.61(17) 8_556 . ?
O7 Na1 C7 133.9(3) 8_556 . ?
O2 Na1 C7 90.1(3) . . ?
O6 Na1 C7 82.9(3) 8_556 . ?
O3 Na1 C7 25.9(3) . . ?
O5 Na1 C7 86.5(3) 8_556 . ?
O8 Na1 C7 159.0(3) 8_556 . ?
O4 Na1 C7 49.4(3) . . ?
C11 S1 Ag1 82.4(2) . . ?
C11 S2 Ag1 89.5(2) . . ?
C22 S3 Ag1 83.5(2) . . ?
C22 S4 Ag1 87.7(2) . . ?
C3 O1 C2 111.1(5) . . ?
C4 O2 C5 113.8(5) . . ?
C4 O2 Na1 125.4(4) . . ?
C5 O2 Na1 116.1(4) . . ?
C7 O3 C6 134.5(9) . . ?
C6 O3 C7' 100.2(8) . . ?
C7 O3 Na1 103.8(8) . . ?
C6 O3 Na1 113.9(4) . . ?
C7' O3 Na1 113.1(7) . . ?
C8' O4 C9 123.4(9) . . ?
C9 O4 C8 105.2(7) . . ?
C8' O4 Na1 106.3(8) . . ?
C9 O4 Na1 124.9(4) . . ?
C8 O4 Na1 106.5(7) . . ?
C13 O5 C14 109.9(6) . . ?
C13 O5 Na1 125.9(5) . 8_455 ?
C14 O5 Na1 109.8(4) . 8_455 ?
C15 O6 C16 113.4(5) . . ?
C15 O6 Na1 113.1(4) . 8_455 ?
C16 O6 Na1 108.9(4) . 8_455 ?
C17 O7 C18 114.5(5) . . ?
C17 O7 Na1 114.9(4) . 8_455 ?
C18 O7 Na1 114.1(4) . 8_455 ?
C19 O8 C20 113.2(5) . . ?
C19 O8 Na1 111.1(4) . 8_455 ?
C20 O8 Na1 124.0(4) . 8_455 ?
C11 N1 C1 122.3(5) . . ?
C11 N1 C10 121.1(5) . . ?
C1 N1 C10 116.3(5) . . ?
C22 N2 C12 120.5(6) . . ?
C22 N2 C21 120.0(6) . . ?
C12 N2 C21 119.1(6) . . ?
N1 C1 C2 114.7(6) . . ?
O1 C2 C1 110.0(6) . . ?
O1 C3 C4 110.2(6) . . ?
O2 C4 C3 114.9(5) . . ?
O2 C5 C6 108.5(6) . . ?
O3 C6 C5 113.1(6) . . ?
O3 C7 C8 103.1(11) . . ?
O3 C7 Na1 50.3(6) . . ?
C8 C7 Na1 87.6(7) . . ?
O4 C8 C7 108.9(10) . . ?
O3 C7' C8' 115.0(12) . . ?
O4 C8' C7' 99.8(10) . . ?
O4 C9 C10 107.8(5) . . ?
N1 C10 C9 113.3(5) . . ?
N1 C11 S1 121.9(5) . . ?
N1 C11 S2 118.7(5) . . ?
S1 C11 S2 119.4(3) . . ?
N2 C12 C13 117.3(6) . . ?
O5 C13 C12 111.0(6) . . ?
O5 C14 C15 108.0(6) . . ?
O6 C15 C14 108.4(6) . . ?
O6 C16 C17 110.5(5) . . ?
O7 C17 C16 108.7(5) . . ?
O7 C18 C19 111.1(6) . . ?
O8 C19 C18 107.9(5) . . ?
O8 C20 C21 110.7(6) . . ?
N2 C21 C20 114.0(6) . . ?
N2 C22 S3 121.3(5) . . ?
N2 C22 S4 119.0(5) . . ?
S3 C22 S4 119.8(4) . . ?
S6 Ag2 S6 141.22(9) 2_656 . ?
S6 Ag2 S5 128.78(6) 2_656 . ?
S6 Ag2 S5 69.40(6) . . ?
S6 Ag2 S5 69.39(6) 2_656 2_656 ?
S6 Ag2 S5 128.78(6) . 2_656 ?
S5 Ag2 S5 131.19(9) . 2_656 ?
S8 Ag3 S8 150.00(10) . 2 ?
S8 Ag3 S7 134.72(6) . 2 ?
S8 Ag3 S7 65.94(6) 2 2 ?
S8 Ag3 S7 65.94(6) . . ?
S8 Ag3 S7 134.73(6) 2 . ?
S7 Ag3 S7 110.24(9) 2 . ?
O14 Na2 O11 175.67(18) . . ?
O14 Na2 O10 111.90(18) . . ?
O11 Na2 O10 68.12(15) . . ?
O14 Na2 O16 98.54(17) . . ?
O11 Na2 O16 77.13(16) . . ?
O10 Na2 O16 87.13(16) . . ?
O14 Na2 O15 67.14(17) . . ?
O11 Na2 O15 110.78(18) . . ?
O10 Na2 O15 153.72(18) . . ?
O16 Na2 O15 67.61(17) . . ?
O14 Na2 O12 115.78(17) . . ?
O11 Na2 O12 67.61(15) . . ?
O10 Na2 O12 111.87(16) . . ?
O16 Na2 O12 128.05(17) . . ?
O15 Na2 O12 90.32(16) . . ?
O14 Na2 O9 80.77(16) . . ?
O11 Na2 O9 102.88(16) . . ?
O10 Na2 O9 65.10(14) . . ?
O16 Na2 O9 149.05(17) . . ?
O15 Na2 O9 136.57(18) . . ?
O12 Na2 O9 77.71(14) . . ?
C33 S5 Ag2 85.1(2) . . ?
C33 S6 Ag2 85.5(2) . . ?
C44 S7 Ag3 79.6(2) . . ?
C44 S8 Ag3 94.4(2) . . ?
C25 O9 C24 112.7(5) . . ?
C25 O9 Na2 112.5(4) . . ?
C24 O9 Na2 122.1(4) . . ?
C27 O10 C26 113.3(5) . . ?
C27 O10 Na2 118.0(4) . . ?
C26 O10 Na2 114.7(4) . . ?
C29 O11 C28 113.7(5) . . ?
C29 O11 Na2 111.0(4) . . ?
C28 O11 Na2 109.9(4) . . ?
C30 O12 C31 109.2(5) . . ?
C30 O12 Na2 106.8(4) . . ?
C31 O12 Na2 132.2(5) . . ?
C36 O13 C35 112.2(5) . . ?
C38 O14 C37 112.5(5) . . ?
C38 O14 Na2 120.4(4) . . ?
C37 O14 Na2 123.7(4) . . ?
C39 O15 C40 111.0(6) . . ?
C39 O15 Na2 110.5(4) . . ?
C40 O15 Na2 114.2(4) . . ?
C41 O16 C42 115.4(6) . . ?
C41 O16 Na2 105.5(4) . . ?
C42 O16 Na2 119.5(4) . . ?
C33 N3 C23 120.8(6) . . ?
C33 N3 C32 121.3(6) . . ?
C23 N3 C32 117.7(5) . . ?
C44 N4 C43 120.9(6) . . ?
C44 N4 C34 121.4(5) . . ?
C43 N4 C34 117.2(5) . . ?
N3 C23 C24 113.9(6) . . ?
O9 C24 C23 107.9(5) . . ?
O9 C25 C26 108.1(5) . . ?
O10 C26 C25 111.5(5) . . ?
O10 C27 C28 107.5(5) . . ?
O11 C28 C27 113.0(5) . . ?
O11 C29 C30 108.3(5) . . ?
O12 C30 C29 109.1(5) . . ?
O12 C31 C32 111.8(6) . . ?
N3 C32 C31 115.8(6) . . ?
N3 C33 S5 119.5(5) . . ?
N3 C33 S6 120.6(5) . . ?
S5 C33 S6 119.9(4) . . ?
N4 C34 C35 113.5(6) . . ?
O13 C35 C34 111.1(6) . . ?
O13 C36 C37 109.9(6) . . ?
O14 C37 C36 113.6(6) . . ?
O14 C38 C39 107.6(6) . . ?
O15 C39 C38 111.7(6) . . ?
O15 C40 C41 106.9(7) . . ?
O16 C41 C40 113.3(6) . . ?
O16 C42 C43 105.2(5) . . ?
N4 C43 C42 113.2(6) . . ?
N4 C44 S7 121.9(5) . . ?
N4 C44 S8 118.1(5) . . ?
S7 C44 S8 120.0(4) . . ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -1.587
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_ic21486
_database_code_depnum_ccdc_archive 'CCDC 2195270'
loop_
_audit_author_name
_audit_author_address
'Biing-Chiau Tzeng'
;National Chung Cheng University
Taiwan
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H160 Cu8 N8 O32 S16'
_chemical_formula_weight         2863.51

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.0623(9)
_cell_length_b                   13.8962(10)
_cell_length_c                   17.5548(12)
_cell_angle_alpha                75.058(2)
_cell_angle_beta                 79.229(2)
_cell_angle_gamma                74.115(2)
_cell_volume                     2937.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6891
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      23.26

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.779
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7616
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53694
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13392
_reflns_number_gt                8733
_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       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+3.3388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13392
_refine_ls_number_parameters     698
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.018
_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
Cu1 Cu 0.14433(5) 0.49042(4) 0.50442(3) 0.02731(14) Uani 1 1 d . . . . .
Cu2 Cu 0.36537(5) 0.48011(4) 0.56885(3) 0.02902(14) Uani 1 1 d D . . . .
Cu3 Cu 0.26414(4) 0.32756(4) 0.59224(3) 0.02561(14) Uani 1 1 d D . . . .
Cu4 Cu 0.16456(4) 0.50273(4) 0.64972(3) 0.02487(13) Uani 1 1 d D . . . .
S1 S 0.15326(10) 0.65492(9) 0.44483(7) 0.0287(3) Uani 1 1 d . . . . .
S2 S 0.24886(9) 0.62813(8) 0.59602(7) 0.0240(2) Uani 1 1 d D . . . .
S3 S 0.42728(9) 0.48655(9) 0.43802(7) 0.0290(3) Uani 1 1 d . . . . .
S4 S 0.26643(9) 0.35609(8) 0.46040(7) 0.0254(2) Uani 1 1 d D . . . .
S5 S 0.20947(10) 0.41579(9) 0.77127(7) 0.0308(3) Uani 1 1 d . . . . .
S6 S 0.39732(9) 0.32742(8) 0.65771(7) 0.0255(2) Uani 1 1 d D . . . .
S7 S 0.12811(10) 0.25304(9) 0.65678(8) 0.0321(3) Uani 1 1 d . . . . .
S8 S 0.01747(9) 0.47924(8) 0.61338(7) 0.0264(2) Uani 1 1 d . . . . .
O1 O 0.2045(3) 0.9305(2) 0.2717(2) 0.0386(9) Uani 1 1 d D . . . .
O2 O 0.0660(3) 1.2021(3) 0.2278(2) 0.0482(10) Uani 1 1 d D . . . .
O3 O 0.0747(3) 1.1343(2) 0.4160(2) 0.0351(8) Uani 1 1 d . . . . .
O4 O 0.2295(3) 0.9715(2) 0.50423(19) 0.0318(8) Uani 1 1 d . . . . .
O5 O 0.6027(3) 0.3292(3) 0.2177(3) 0.0501(11) Uani 1 1 d D . . . .
O6 O 0.7072(3) 0.1136(2) 0.2382(2) 0.0391(8) Uani 1 1 d . . . . .
O7 O 0.5678(3) -0.0220(3) 0.2705(2) 0.0413(9) Uani 1 1 d . . . . .
O8 O 0.3903(3) 0.1407(2) 0.3127(2) 0.0374(8) Uani 1 1 d . . . . .
O9 O 0.2989(4) 0.1047(3) 0.9334(2) 0.0571(12) Uani 1 1 d . . . . .
O10 O 0.3717(3) 0.1231(3) 1.0685(2) 0.0418(9) Uani 1 1 d . . . . .
O11 O 0.5526(3) 0.2173(3) 1.0263(2) 0.0525(10) Uani 1 1 d . . . . .
O12 O 0.5530(4) 0.3235(3) 0.8622(2) 0.0542(11) Uani 1 1 d D . . . .
O13 O -0.1181(4) 0.1982(3) 0.8918(2) 0.0565(11) Uani 1 1 d D . . . .
O14 O -0.1129(3) 0.2936(3) 1.0196(2) 0.0532(10) Uani 1 1 d D . . . .
O15 O -0.1208(3) 0.5042(3) 0.9558(2) 0.0483(10) Uani 1 1 d . . . . .
O16 O -0.2224(3) 0.5402(2) 0.8136(2) 0.0370(8) Uani 1 1 d . . . . .
N1 N 0.2818(3) 0.7633(3) 0.4622(2) 0.0234(8) Uani 1 1 d . . . . .
N2 N 0.4046(3) 0.3929(3) 0.3308(2) 0.0322(9) Uani 1 1 d D . . . .
N3 N 0.3830(3) 0.2775(3) 0.8153(2) 0.0335(9) Uani 1 1 d D . . . .
N4 N -0.0676(3) 0.3338(3) 0.7153(2) 0.0265(8) Uani 1 1 d . . . . .
C1 C 0.2310(4) 0.6880(3) 0.4962(3) 0.0246(9) Uani 1 1 d . . . . .
C2 C 0.2855(4) 0.8076(3) 0.3765(3) 0.0290(10) Uani 1 1 d . . . . .
H2A H 0.285310 0.754039 0.348744 0.035 Uiso 1 1 calc R U . . .
H2B H 0.353396 0.829699 0.357102 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1930(4) 0.8976(3) 0.3558(3) 0.0302(11) Uani 1 1 d . . . . .
H3A H 0.124153 0.877334 0.375250 0.036 Uiso 1 1 calc R U . . .
H3B H 0.194086 0.953708 0.380560 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1220(5) 1.0182(4) 0.2452(4) 0.0516(15) Uani 1 1 d D U . . .
H4A H 0.055232 1.016640 0.282482 0.062 Uiso 1 1 calc R U . . .
H4B H 0.107235 1.017044 0.192148 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1559(4) 1.1142(4) 0.2405(4) 0.0478(14) Uani 1 1 d D U . . .
H5A H 0.183441 1.109626 0.290465 0.057 Uiso 1 1 calc R U . . .
H5B H 0.214418 1.122147 0.196225 0.057 Uiso 1 1 calc R U . . .
C6 C -0.0040(4) 1.2253(4) 0.2964(3) 0.0456(14) Uani 1 1 d . . . . .
H6A H -0.045055 1.171706 0.316584 0.055 Uiso 1 1 d R U . . .
H6B H -0.056196 1.291252 0.280378 0.055 Uiso 1 1 d R U . . .
C7 C 0.0477(4) 1.2322(4) 0.3639(3) 0.0397(12) Uani 1 1 d . . . . .
H7A H 0.113395 1.257706 0.342458 0.048 Uiso 1 1 calc R U . . .
H7B H -0.002169 1.281426 0.393685 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1171(4) 1.1405(4) 0.4834(3) 0.0386(12) Uani 1 1 d . . . . .
H8A H 0.064959 1.190629 0.511317 0.046 Uiso 1 1 calc R U . . .
H8B H 0.184151 1.164618 0.465742 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1398(4) 1.0374(4) 0.5393(3) 0.0390(12) Uani 1 1 d . . . . .
H9A H 0.155394 1.044559 0.590346 0.047 Uiso 1 1 calc R U . . .
H9B H 0.076304 1.007835 0.550074 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2639(4) 0.8756(3) 0.5559(3) 0.0322(11) Uani 1 1 d . . . . .
H10A H 0.201167 0.847856 0.582966 0.039 Uiso 1 1 calc R U . . .
H10B H 0.301462 0.884149 0.596857 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3392(4) 0.8019(3) 0.5080(3) 0.0294(11) Uani 1 1 d . . . . .
H11A H 0.391404 0.837149 0.471089 0.035 Uiso 1 1 calc R U . . .
H11B H 0.379832 0.743149 0.544620 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3714(4) 0.4101(3) 0.4040(3) 0.0249(10) Uani 1 1 d . . . . .
C13 C 0.4571(5) 0.4590(5) 0.2668(4) 0.0285(16) Uani 0.668(7) 1 d D U P A 1
H13A H 0.440566 0.528223 0.278177 0.034 Uiso 0.668(7) 1 calc R U P A 1
H13B H 0.429123 0.465565 0.216587 0.034 Uiso 0.668(7) 1 calc R U P A 1
C14 C 0.5760(5) 0.4171(5) 0.2573(4) 0.0322(15) Uani 0.668(7) 1 d D . P A 1
H14A H 0.611784 0.471276 0.224847 0.039 Uiso 0.668(7) 1 calc R U P A 1
H14B H 0.602047 0.394288 0.309997 0.039 Uiso 0.668(7) 1 calc R U P A 1
C13' C 0.4996(10) 0.4389(12) 0.2919(7) 0.0285(16) Uani 0.332(7) 1 d D . P A 2
H13C H 0.479222 0.512562 0.293316 0.034 Uiso 0.332(7) 1 calc R U P A 2
H13D H 0.559400 0.405616 0.324317 0.034 Uiso 0.332(7) 1 calc R U P A 2
C14' C 0.5404(12) 0.4298(11) 0.2072(7) 0.0322(15) Uani 0.332(7) 1 d D . P A 2
H14C H 0.480715 0.439605 0.176434 0.039 Uiso 0.332(7) 1 calc R U P A 2
H14D H 0.584180 0.479754 0.180208 0.039 Uiso 0.332(7) 1 calc R U P A 2
C15 C 0.7117(4) 0.2885(4) 0.2225(3) 0.0375(12) Uani 1 1 d . . . . .
H15A H 0.724867 0.271367 0.278682 0.045 Uiso 1 1 calc R U . . .
H15B H 0.752014 0.340339 0.192583 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7505(4) 0.1952(4) 0.1895(3) 0.0415(13) Uani 1 1 d . . . . .
H16A H 0.729680 0.210553 0.135436 0.050 Uiso 1 1 calc R U . . .
H16B H 0.829789 0.174347 0.185196 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7282(4) 0.0293(4) 0.2007(4) 0.0432(13) Uani 1 1 d . . . . .
H17A H 0.806568 0.003772 0.188090 0.052 Uiso 1 1 calc R U . . .
H17B H 0.695915 0.051828 0.150419 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6818(4) -0.0542(4) 0.2549(4) 0.0459(14) Uani 1 1 d . . . . .
H18A H 0.700950 -0.114496 0.230404 0.055 Uiso 1 1 calc R U . . .
H18B H 0.712971 -0.075023 0.305590 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5310(5) -0.0135(4) 0.3499(3) 0.0426(13) Uani 1 1 d . . . . .
H19A H 0.571393 0.027075 0.366152 0.051 Uiso 1 1 calc R U . . .
H19B H 0.542548 -0.082524 0.385591 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4143(5) 0.0379(4) 0.3563(4) 0.0467(14) Uani 1 1 d . . . . .
H20A H 0.375800 -0.001927 0.337281 0.056 Uiso 1 1 calc R U . . .
H20B H 0.386852 0.036585 0.412973 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4320(4) 0.2077(3) 0.3405(3) 0.0319(11) Uani 1 1 d . . . . .
H21A H 0.509976 0.198352 0.322944 0.038 Uiso 1 1 calc R U . . .
H21B H 0.419787 0.194728 0.399225 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3721(4) 0.3140(3) 0.3046(3) 0.0327(11) Uani 1 1 d . . . . .
H22A H 0.386156 0.325601 0.245972 0.039 Uiso 1 1 calc R U . . .
H22B H 0.294122 0.320301 0.320272 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3323(4) 0.3368(3) 0.7540(3) 0.0288(10) Uani 1 1 d . . . . .
C24 C 0.3332(4) 0.2765(4) 0.8975(3) 0.0359(12) Uani 1 1 d . . . . .
H24A H 0.297950 0.347706 0.902553 0.043 Uiso 1 1 calc R U . . .
H24B H 0.389830 0.249438 0.933143 0.043 Uiso 1 1 calc R U . . .
C25 C 0.2514(5) 0.2123(4) 0.9238(3) 0.0427(13) Uani 1 1 d . . . . .
H25A H 0.210360 0.225855 0.974920 0.051 Uiso 1 1 calc R U . . .
H25B H 0.200333 0.233189 0.884043 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2752(6) 0.0443(4) 1.0103(4) 0.0528(16) Uani 1 1 d . . . . .
H26A H 0.269264 -0.023086 1.004876 0.063 Uiso 1 1 calc R U . . .
H26B H 0.204940 0.078619 1.035244 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3578(4) 0.0275(4) 1.0633(3) 0.0425(13) Uani 1 1 d . . . . .
H27A H 0.335135 -0.010822 1.116915 0.051 Uiso 1 1 calc R U . . .
H27B H 0.426662 -0.013751 1.042051 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4499(4) 0.1113(5) 1.1197(3) 0.0481(15) Uani 1 1 d . . . . .
H28A H 0.511416 0.053300 1.111167 0.058 Uiso 1 1 calc R U . . .
H28B H 0.417929 0.096625 1.175911 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4870(5) 0.2081(5) 1.1012(3) 0.0502(15) Uani 1 1 d . . . . .
H29A H 0.424343 0.267552 1.099528 0.060 Uiso 1 1 calc R U . . .
H29B H 0.528525 0.207422 1.143154 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5734(6) 0.3167(5) 0.9949(4) 0.0588(17) Uani 1 1 d . . . . .
H30A H 0.620483 0.329248 1.027571 0.071 Uiso 1 1 calc R U . . .
H30B H 0.505307 0.369966 0.995926 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6263(5) 0.3219(6) 0.9121(4) 0.0601(18) Uani 1 1 d . . . . .
H31A H 0.654302 0.384473 0.893334 0.072 Uiso 1 1 calc R U . . .
H31B H 0.687617 0.261671 0.910148 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5743(6) 0.2569(6) 0.8101(5) 0.078(2) Uani 1 1 d D U . . .
H32A H 0.637813 0.201344 0.825162 0.094 Uiso 1 1 calc R U . . .
H32B H 0.594334 0.295454 0.756001 0.094 Uiso 1 1 calc R U . . .
C33 C 0.4905(4) 0.2102(4) 0.8063(3) 0.0468(14) Uani 1 1 d D U . . .
H33A H 0.496975 0.150457 0.851834 0.056 Uiso 1 1 d R U . . .
H33B H 0.501154 0.184252 0.757189 0.056 Uiso 1 1 d R U . . .
C34 C 0.0212(4) 0.3519(3) 0.6664(3) 0.0248(10) Uani 1 1 d . . . . .
C35 C -0.0760(4) 0.2285(4) 0.7505(3) 0.0329(11) Uani 1 1 d . . . . .
H35A H -0.036999 0.185025 0.712549 0.040 Uiso 1 1 calc R U . . .
H35B H -0.152429 0.226567 0.757769 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0320(4) 0.1814(4) 0.8308(3) 0.0441(13) Uani 1 1 d . . . . .
H36A H -0.000785 0.106923 0.835658 0.053 Uiso 1 1 calc DR U . . .
H36B H 0.024803 0.213885 0.834807 0.053 Uiso 1 1 calc R U . . .
C37 C -0.1072(10) 0.1460(14) 0.9727(6) 0.053(3) Uani 0.668(7) 1 d D . P A 1
H37A H -0.069382 0.073168 0.975719 0.063 Uiso 0.668(7) 1 calc R U P A 1
H37B H -0.178625 0.149077 1.004519 0.063 Uiso 0.668(7) 1 calc R U P A 1
C38 C -0.0443(18) 0.1990(16) 1.003(2) 0.056(3) Uani 0.668(7) 1 d D . P A 1
H38A H -0.015681 0.154878 1.052080 0.067 Uiso 0.668(7) 1 calc R U P A 1
H38B H 0.016980 0.213291 0.962913 0.067 Uiso 0.668(7) 1 calc R U P A 1
C37' C -0.076(2) 0.150(3) 0.9649(6) 0.053(3) Uani 0.332(7) 1 d D . P A 2
H37C H -0.015687 0.092066 0.953414 0.063 Uiso 0.332(7) 1 calc DR U P A 2
H37D H -0.132068 0.118826 1.000294 0.063 Uiso 0.332(7) 1 calc R U P A 2
C38' C -0.035(4) 0.201(3) 1.014(5) 0.056(3) Uani 0.332(7) 1 d D . P A 2
H38C H -0.026537 0.156322 1.068083 0.067 Uiso 0.332(7) 1 calc R U P A 2
H38D H 0.035278 0.214908 0.989339 0.067 Uiso 0.332(7) 1 calc R U P A 2
C39 C -0.0616(5) 0.3537(5) 1.0478(4) 0.0530(16) Uani 1 1 d . . . . .
H39A H 0.010110 0.354213 1.017083 0.064 Uiso 1 1 calc R U . . .
H39B H -0.052336 0.324474 1.104488 0.064 Uiso 1 1 calc R U . . .
C40 C -0.1296(5) 0.4587(5) 1.0380(3) 0.0497(15) Uani 1 1 d . . . . .
H40A H -0.205176 0.457101 1.058748 0.060 Uiso 1 1 calc R U . . .
H40B H -0.105474 0.498548 1.067485 0.060 Uiso 1 1 calc R U . . .
C41 C -0.2053(5) 0.5880(4) 0.9327(3) 0.0476(14) Uani 1 1 d . . . . .
H41A H -0.201161 0.647388 0.952380 0.057 Uiso 1 1 calc R U . . .
H41B H -0.274858 0.570611 0.955822 0.057 Uiso 1 1 calc R U . . .
C42 C -0.1976(5) 0.6147(4) 0.8445(3) 0.0414(13) Uani 1 1 d . . . . .
H42A H -0.247548 0.681785 0.827609 0.050 Uiso 1 1 calc R U . . .
H42B H -0.123952 0.621509 0.822049 0.050 Uiso 1 1 calc R U . . .
C43 C -0.1360(4) 0.4562(4) 0.8021(3) 0.0345(11) Uani 1 1 d . . . . .
H43A H -0.131568 0.401397 0.851133 0.041 Uiso 1 1 calc R U . . .
H43B H -0.067519 0.477901 0.788240 0.041 Uiso 1 1 calc R U . . .
C44 C -0.1577(4) 0.4176(4) 0.7344(3) 0.0299(10) Uani 1 1 d . . . . .
H44A H -0.224496 0.392871 0.749968 0.036 Uiso 1 1 calc R U . . .
H44B H -0.167525 0.474439 0.686891 0.036 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
Cu1 S1 2.2804(12) . ?
Cu1 S8 2.2873(13) . ?
Cu1 S4 2.2976(13) . ?
Cu1 Cu4 2.6659(8) . ?
Cu1 Cu3 2.6667(8) . ?
Cu2 S6 2.2719(12) . ?
Cu2 S3 2.2750(14) . ?
Cu2 S2 2.3012(12) . ?
Cu2 Cu3 2.7008(8) . ?
Cu2 Cu4 2.7170(8) . ?
Cu2 S3 2.8462(13) 2_666 ?
Cu3 S4 2.2409(13) . ?
Cu3 S6 2.2566(12) . ?
Cu3 S7 2.2723(13) . ?
Cu3 Cu4 2.7710(8) . ?
Cu4 S2 2.2256(12) . ?
Cu4 S5 2.2599(13) . ?
Cu4 S8 2.2615(12) . ?
S1 C1 1.694(4) . ?
S2 C1 1.763(5) . ?
S3 C12 1.712(4) . ?
S4 C12 1.760(5) . ?
S5 C23 1.702(5) . ?
S6 C23 1.764(5) . ?
S7 C34 1.688(5) . ?
S8 C34 1.766(4) . ?
O1 C3 1.420(5) . ?
O1 C4 1.428(6) . ?
O2 C6 1.421(7) . ?
O2 C5 1.447(6) . ?
O3 C7 1.424(6) . ?
O3 C8 1.429(6) . ?
O4 C10 1.414(5) . ?
O4 C9 1.423(6) . ?
O5 C15 1.390(6) . ?
O5 C14' 1.396(15) . ?
O5 C14 1.486(6) . ?
O6 C16 1.417(6) . ?
O6 C17 1.426(6) . ?
O7 C19 1.412(6) . ?
O7 C18 1.427(6) . ?
O8 C20 1.417(6) . ?
O8 C21 1.418(5) . ?
O9 C26 1.424(7) . ?
O9 C25 1.432(6) . ?
O10 C27 1.417(6) . ?
O10 C28 1.432(6) . ?
O11 C29 1.425(7) . ?
O11 C30 1.430(7) . ?
O12 C32 1.403(6) . ?
O12 C31 1.407(7) . ?
O13 C36 1.415(7) . ?
O13 C37' 1.423(10) . ?
O13 C37 1.432(11) . ?
O14 C38' 1.420(10) . ?
O14 C39 1.427(7) . ?
O14 C38 1.438(12) . ?
O15 C41 1.401(6) . ?
O15 C40 1.414(7) . ?
O16 C43 1.411(6) . ?
O16 C42 1.417(6) . ?
N1 C1 1.342(5) . ?
N1 C2 1.468(6) . ?
N1 C11 1.471(5) . ?
N2 C12 1.338(6) . ?
N2 C13 1.450(8) . ?
N2 C22 1.476(6) . ?
N2 C13' 1.520(9) . ?
N3 C23 1.337(6) . ?
N3 C33 1.465(6) . ?
N3 C24 1.466(6) . ?
N4 C34 1.349(6) . ?
N4 C35 1.460(6) . ?
N4 C44 1.469(6) . ?
C2 C3 1.502(6) . ?
C4 C5 1.494(6) . ?
C6 C7 1.503(7) . ?
C8 C9 1.502(7) . ?
C10 C11 1.518(7) . ?
C13 C14 1.496(7) . ?
C13' C14' 1.508(9) . ?
C15 C16 1.480(7) . ?
C17 C18 1.489(8) . ?
C19 C20 1.493(8) . ?
C21 C22 1.504(6) . ?
C24 C25 1.508(7) . ?
C26 C27 1.486(8) . ?
C28 C29 1.491(8) . ?
C30 C31 1.480(9) . ?
C32 C33 1.436(7) . ?
C35 C36 1.538(7) . ?
C37 C38 1.483(9) . ?
C37' C38' 1.493(10) . ?
C39 C40 1.472(8) . ?
C41 C42 1.487(8) . ?
C43 C44 1.523(6) . ?

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
S1 Cu1 S8 113.22(5) . . ?
S1 Cu1 S4 119.94(5) . . ?
S8 Cu1 S4 126.59(5) . . ?
S1 Cu1 Cu4 95.80(4) . . ?
S8 Cu1 Cu4 53.67(3) . . ?
S4 Cu1 Cu4 113.77(4) . . ?
S1 Cu1 Cu3 137.03(4) . . ?
S8 Cu1 Cu3 84.63(4) . . ?
S4 Cu1 Cu3 53.04(3) . . ?
Cu4 Cu1 Cu3 62.61(2) . . ?
S6 Cu2 S3 119.50(5) . . ?
S6 Cu2 S2 124.71(5) . . ?
S3 Cu2 S2 114.92(5) . . ?
S6 Cu2 Cu3 53.13(3) . . ?
S3 Cu2 Cu3 97.57(4) . . ?
S2 Cu2 Cu3 111.63(4) . . ?
S6 Cu2 Cu4 83.41(4) . . ?
S3 Cu2 Cu4 132.31(4) . . ?
S2 Cu2 Cu4 51.85(3) . . ?
Cu3 Cu2 Cu4 61.52(2) . . ?
S6 Cu2 S3 94.69(4) . 2_666 ?
S3 Cu2 S3 79.14(4) . 2_666 ?
S2 Cu2 S3 104.38(4) . 2_666 ?
Cu3 Cu2 S3 141.31(3) . 2_666 ?
Cu4 Cu2 S3 144.46(3) . 2_666 ?
S4 Cu3 S6 127.06(5) . . ?
S4 Cu3 S7 110.44(5) . . ?
S6 Cu3 S7 120.47(5) . . ?
S4 Cu3 Cu1 55.01(3) . . ?
S6 Cu3 Cu1 126.58(4) . . ?
S7 Cu3 Cu1 96.76(4) . . ?
S4 Cu3 Cu2 88.96(3) . . ?
S6 Cu3 Cu2 53.65(3) . . ?
S7 Cu3 Cu2 149.19(4) . . ?
Cu1 Cu3 Cu2 74.46(2) . . ?
S4 Cu3 Cu4 111.86(4) . . ?
S6 Cu3 Cu4 82.45(3) . . ?
S7 Cu3 Cu4 90.46(4) . . ?
Cu1 Cu3 Cu4 58.68(2) . . ?
Cu2 Cu3 Cu4 59.53(2) . . ?
S2 Cu4 S5 113.02(5) . . ?
S2 Cu4 S8 127.99(5) . . ?
S5 Cu4 S8 117.10(5) . . ?
S2 Cu4 Cu1 89.47(4) . . ?
S5 Cu4 Cu1 146.36(4) . . ?
S8 Cu4 Cu1 54.57(3) . . ?
S2 Cu4 Cu2 54.40(3) . . ?
S5 Cu4 Cu2 98.14(4) . . ?
S8 Cu4 Cu2 127.41(4) . . ?
Cu1 Cu4 Cu2 74.21(2) . . ?
S2 Cu4 Cu3 111.60(4) . . ?
S5 Cu4 Cu3 88.97(4) . . ?
S8 Cu4 Cu3 82.70(3) . . ?
Cu1 Cu4 Cu3 58.71(2) . . ?
Cu2 Cu4 Cu3 58.95(2) . . ?
C1 S1 Cu1 106.60(15) . . ?
C1 S2 Cu4 115.26(14) . . ?
C1 S2 Cu2 95.70(15) . . ?
Cu4 S2 Cu2 73.75(4) . . ?
C12 S3 Cu2 109.05(17) . . ?
C12 S3 Cu2 137.63(17) . 2_666 ?
Cu2 S3 Cu2 100.86(4) . 2_666 ?
C12 S4 Cu3 114.51(15) . . ?
C12 S4 Cu1 104.48(15) . . ?
Cu3 S4 Cu1 71.96(4) . . ?
C23 S5 Cu4 105.21(17) . . ?
C23 S6 Cu3 103.52(16) . . ?
C23 S6 Cu2 112.38(15) . . ?
Cu3 S6 Cu2 73.22(4) . . ?
C34 S7 Cu3 104.82(16) . . ?
C34 S8 Cu4 99.91(15) . . ?
C34 S8 Cu1 113.24(16) . . ?
Cu4 S8 Cu1 71.76(4) . . ?
C3 O1 C4 112.2(4) . . ?
C6 O2 C5 116.7(4) . . ?
C7 O3 C8 111.4(4) . . ?
C10 O4 C9 113.2(4) . . ?
C15 O5 C14' 132.0(7) . . ?
C15 O5 C14 103.9(4) . . ?
C16 O6 C17 111.9(4) . . ?
C19 O7 C18 113.4(4) . . ?
C20 O8 C21 113.8(4) . . ?
C26 O9 C25 115.1(5) . . ?
C27 O10 C28 112.2(4) . . ?
C29 O11 C30 113.9(5) . . ?
C32 O12 C31 123.2(5) . . ?
C36 O13 C37' 106.4(9) . . ?
C36 O13 C37 120.9(7) . . ?
C38' O14 C39 105.6(17) . . ?
C39 O14 C38 114.8(8) . . ?
C41 O15 C40 114.7(4) . . ?
C43 O16 C42 115.2(4) . . ?
C1 N1 C2 120.8(4) . . ?
C1 N1 C11 121.8(4) . . ?
C2 N1 C11 117.4(3) . . ?
C12 N2 C13 124.3(4) . . ?
C12 N2 C22 121.2(4) . . ?
C13 N2 C22 113.5(5) . . ?
C12 N2 C13' 111.2(6) . . ?
C22 N2 C13' 125.3(6) . . ?
C23 N3 C33 123.5(4) . . ?
C23 N3 C24 121.2(4) . . ?
C33 N3 C24 115.3(4) . . ?
C34 N4 C35 119.9(4) . . ?
C34 N4 C44 121.8(4) . . ?
C35 N4 C44 118.2(4) . . ?
N1 C1 S1 120.7(3) . . ?
N1 C1 S2 116.5(3) . . ?
S1 C1 S2 122.8(3) . . ?
N1 C2 C3 113.1(4) . . ?
O1 C3 C2 107.3(4) . . ?
O1 C4 C5 110.1(4) . . ?
O2 C5 C4 110.1(4) . . ?
O2 C6 C7 116.5(5) . . ?
O3 C7 C6 110.5(4) . . ?
O3 C8 C9 110.3(4) . . ?
O4 C9 C8 109.1(4) . . ?
O4 C10 C11 109.2(4) . . ?
N1 C11 C10 112.4(4) . . ?
N2 C12 S3 119.9(3) . . ?
N2 C12 S4 117.5(3) . . ?
S3 C12 S4 122.5(3) . . ?
N2 C13 C14 111.1(6) . . ?
O5 C14 C13 109.4(5) . . ?
C14' C13' N2 116.2(10) . . ?
O5 C14' C13' 101.7(11) . . ?
O5 C15 C16 110.9(4) . . ?
O6 C16 C15 111.2(5) . . ?
O6 C17 C18 109.5(5) . . ?
O7 C18 C17 111.4(4) . . ?
O7 C19 C20 108.9(5) . . ?
O8 C20 C19 114.2(4) . . ?
O8 C21 C22 105.3(4) . . ?
N2 C22 C21 111.5(4) . . ?
N3 C23 S5 119.6(4) . . ?
N3 C23 S6 117.2(4) . . ?
S5 C23 S6 123.1(3) . . ?
N3 C24 C25 112.9(4) . . ?
O9 C25 C24 112.8(5) . . ?
O9 C26 C27 113.0(5) . . ?
O10 C27 C26 109.9(4) . . ?
O10 C28 C29 108.6(4) . . ?
O11 C29 C28 109.4(5) . . ?
O11 C30 C31 108.8(5) . . ?
O12 C31 C30 110.2(5) . . ?
O12 C32 C33 117.7(6) . . ?
C32 C33 N3 113.3(5) . . ?
N4 C34 S7 119.2(3) . . ?
N4 C34 S8 117.5(3) . . ?
S7 C34 S8 123.3(3) . . ?
N4 C35 C36 115.3(4) . . ?
O13 C36 C35 108.0(4) . . ?
O13 C37 C38 106.6(16) . . ?
O14 C38 C37 108.9(14) . . ?
O13 C37' C38' 126(4) . . ?
O14 C38' C37' 106(2) . . ?
O14 C39 C40 107.9(5) . . ?
O15 C40 C39 107.5(5) . . ?
O15 C41 C42 108.9(5) . . ?
O16 C42 C41 112.5(4) . . ?
O16 C43 C44 106.7(4) . . ?
N4 C44 C43 110.0(4) . . ?

_refine_diff_density_max         2.046
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.111

