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

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

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1999533'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H23 Ag3 N2 O3 S2'
_chemical_formula_weight         643.06

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.6560(10)
_cell_length_b                   7.3664(6)
_cell_length_c                   24.205(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.522(2)
_cell_angle_gamma                90
_cell_volume                     2020.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9184
_cell_measurement_theta_min      2.8976
_cell_measurement_theta_max      30.4626

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    3.097
_shelx_estimated_absorpt_T_min   0.6213
_shelx_estimated_absorpt_T_max   0.7461
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   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 D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13333
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.898
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3560
_reflns_number_gt                3129
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+4.3438P] 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         3560
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.67541(3) 0.74152(5) 0.42352(2) 0.04553(11) Uani 1 1 d . . . . .
Ag2 Ag 0.59892(3) 0.50156(4) 0.56139(2) 0.04149(10) Uani 1 1 d . . . . .
Ag3 Ag 0.62971(3) -0.00056(4) 0.55154(2) 0.03887(10) Uani 1 1 d . . . . .
S1 S 0.54411(7) 0.22682(11) 0.59926(3) 0.02670(18) Uani 1 1 d . . . . .
S2 S 0.71276(7) 0.72423(11) 0.52760(3) 0.02666(19) Uani 1 1 d . . . . .
N1 N 0.3561(3) 0.7597(4) 0.57183(15) 0.0424(8) Uani 1 1 d . . . . .
N2 N 0.7868(3) 0.7382(5) 0.35995(13) 0.0403(8) Uani 1 1 d . . . . .
O1 O 0.3855(5) 0.6632(6) 0.61404(17) 0.0976(15) Uani 1 1 d . . . . .
O2 O 0.2716(3) 0.8650(5) 0.5633(2) 0.0853(13) Uani 1 1 d . . . . .
O3 O 0.4205(3) 0.7567(4) 0.53686(13) 0.0455(7) Uani 1 1 d . . . . .
C1 C 0.8368(4) 0.8886(7) 0.34831(18) 0.0533(12) Uani 1 1 d . . . . .
H1 H 0.8304 0.9947 0.3697 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8991(5) 0.8982(8) 0.3056(2) 0.0674(15) Uani 1 1 d . . . . .
H2 H 0.9353 1.0085 0.2985 0.081 Uiso 1 1 calc R U . . .
C3 C 0.9070(4) 0.7493(7) 0.2746(2) 0.0605(14) Uani 1 1 d . . . . .
H3 H 0.9474 0.7539 0.2448 0.073 Uiso 1 1 calc R U . . .
C4 C 0.8567(4) 0.5924(7) 0.2864(2) 0.0572(12) Uani 1 1 d . . . . .
H4 H 0.8627 0.4853 0.2653 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7961(4) 0.5902(7) 0.32977(18) 0.0491(11) Uani 1 1 d . . . . .
H5 H 0.7606 0.4804 0.3379 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8704(3) 0.6906(6) 0.56336(16) 0.0361(8) Uani 1 1 d . . . . .
C7 C 0.9421(4) 0.8223(7) 0.5369(2) 0.0555(12) Uani 1 1 d . . . . .
H7A H 0.9269 0.7999 0.4959 0.083 Uiso 1 1 calc R U . . .
H7AB H 1.0262 0.8049 0.5540 0.083 Uiso 1 1 calc R U . . .
H7AC H 0.9195 0.9470 0.5436 0.083 Uiso 1 1 calc R U . . .
C8 C 0.8861(4) 0.7249(7) 0.62650(18) 0.0542(12) Uani 1 1 d . . . . .
H8A H 0.8709 0.8532 0.6328 0.081 Uiso 1 1 calc R U . . .
H8AB H 0.9671 0.6944 0.6464 0.081 Uiso 1 1 calc R U . . .
H8AC H 0.8306 0.6493 0.6411 0.081 Uiso 1 1 calc R U . . .
C9 C 0.9008(4) 0.4938(6) 0.5525(2) 0.0521(11) Uani 1 1 d . . . . .
H9A H 0.8818 0.4705 0.5115 0.078 Uiso 1 1 calc R U . . .
H9AB H 0.8549 0.4118 0.5709 0.078 Uiso 1 1 calc R U . . .
H9AC H 0.9852 0.4731 0.5682 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6091(3) 0.2120(5) 0.67647(15) 0.0350(8) Uani 1 1 d . . . . .
C11 C 0.7419(4) 0.2179(7) 0.68700(19) 0.0539(12) Uani 1 1 d . . . . .
H11A H 0.7690 0.1197 0.6658 0.081 Uiso 1 1 calc R U . . .
H11B H 0.7767 0.2029 0.7277 0.081 Uiso 1 1 calc R U . . .
H11C H 0.7663 0.3350 0.6743 0.081 Uiso 1 1 calc R U . . .
C12 C 0.5640(5) 0.3699(8) 0.70474(18) 0.0672(15) Uani 1 1 d . . . . .
H12A H 0.5878 0.4838 0.6897 0.101 Uiso 1 1 calc R U . . .
H12B H 0.5971 0.3645 0.7458 0.101 Uiso 1 1 calc R U . . .
H12C H 0.4777 0.3643 0.6971 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5694(5) 0.0342(8) 0.6968(2) 0.0720(16) Uani 1 1 d . . . . .
H13A H 0.4831 0.0274 0.6861 0.108 Uiso 1 1 calc R U . . .
H13B H 0.5967 0.0265 0.7382 0.108 Uiso 1 1 calc R U . . .
H13C H 0.6028 -0.0666 0.6792 0.108 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.233(3) . ?
Ag1 S2 2.4574(9) . ?
Ag1 S1 2.4992(9) 3_666 ?
Ag2 S1 2.3703(9) . ?
Ag2 S2 2.3723(9) . ?
Ag2 Ag2 3.3085(6) 3_666 ?
Ag3 S2 2.3761(9) 1_545 ?
Ag3 S1 2.3820(9) . ?
S1 C10 1.848(4) . ?
S1 Ag1 2.4992(9) 3_666 ?
S2 C6 1.855(4) . ?
S2 Ag3 2.3760(9) 1_565 ?
N1 O1 1.226(5) . ?
N1 O2 1.233(5) . ?
N1 O3 1.256(4) . ?
N2 C1 1.313(6) . ?
N2 C5 1.330(6) . ?
C1 C2 1.397(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.344(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.356(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.517(6) . ?
C6 C7 1.518(6) . ?
C6 C9 1.529(6) . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 C12 1.505(6) . ?
C10 C13 1.509(6) . ?
C10 C11 1.509(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 S2 135.52(8) . . ?
N2 Ag1 S1 125.38(8) . 3_666 ?
S2 Ag1 S1 99.08(3) . 3_666 ?
S1 Ag2 S2 161.22(3) . . ?
S1 Ag2 Ag2 98.46(2) . 3_666 ?
S2 Ag2 Ag2 91.36(2) . 3_666 ?
S2 Ag3 S1 163.54(3) 1_545 . ?
C10 S1 Ag2 110.95(13) . . ?
C10 S1 Ag3 109.24(13) . . ?
Ag2 S1 Ag3 103.39(3) . . ?
C10 S1 Ag1 112.66(12) . 3_666 ?
Ag2 S1 Ag1 100.93(3) . 3_666 ?
Ag3 S1 Ag1 118.81(4) . 3_666 ?
C6 S2 Ag2 108.62(13) . . ?
C6 S2 Ag3 114.56(13) . 1_565 ?
Ag2 S2 Ag3 102.31(3) . 1_565 ?
C6 S2 Ag1 113.83(12) . . ?
Ag2 S2 Ag1 114.20(4) . . ?
Ag3 S2 Ag1 102.78(3) 1_565 . ?
O1 N1 O2 124.1(4) . . ?
O1 N1 O3 117.2(4) . . ?
O2 N1 O3 118.6(4) . . ?
C1 N2 C5 118.4(4) . . ?
C1 N2 Ag1 119.8(3) . . ?
C5 N2 Ag1 121.5(3) . . ?
N2 C1 C2 122.4(5) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 121.6(5) . . ?
N2 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C8 C6 C7 111.7(4) . . ?
C8 C6 C9 110.6(4) . . ?
C7 C6 C9 111.1(4) . . ?
C8 C6 S2 108.7(3) . . ?
C7 C6 S2 107.5(3) . . ?
C9 C6 S2 106.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
C6 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
C6 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C6 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C12 C10 C13 110.9(4) . . ?
C12 C10 C11 110.8(4) . . ?
C13 C10 C11 110.5(4) . . ?
C12 C10 S1 108.1(3) . . ?
C13 C10 S1 107.2(3) . . ?
C11 C10 S1 109.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1999534'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H94 Ag10 F12 N9 O8 S6'
_chemical_formula_weight         2772.67

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'
F F 0.0171 0.0103 '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                   12.36(6)
_cell_length_b                   13.39(6)
_cell_length_c                   14.98(7)
_cell_angle_alpha                70.25(13)
_cell_angle_beta                 82.72(12)
_cell_angle_gamma                89.18(14)
_cell_volume                     2313(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    364
_cell_measurement_theta_min      3.4541
_cell_measurement_theta_max      19.6768

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             1357
_exptl_transmission_factor_min   0.5807
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    2.282
_shelx_estimated_absorpt_T_min   0.5807
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   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 D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13362
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7987
_reflns_number_gt                6403
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+26.5161P] 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         7987
_refine_ls_number_parameters     564
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.187
_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 0.09358(5) 0.46774(4) 0.42563(4) 0.02990(15) Uani 1 1 d . . . . .
Ag2 Ag 0.10562(5) 0.67598(5) 0.24641(4) 0.03546(16) Uani 1 1 d . . . . .
Ag3 Ag 0.10468(5) 0.25897(5) 0.60543(4) 0.03609(16) Uani 1 1 d . . . . .
Ag4 Ag 0.15310(6) 0.54695(5) 0.57371(5) 0.03963(17) Uani 1 1 d . . . . .
Ag5A Ag 0.1838(2) 0.76498(17) 0.4486(3) 0.0482(9) Uani 0.913(13) 1 d . . P A 1
Ag5B Ag 0.1557(18) 0.7765(8) 0.4100(15) 0.033(4) Uani 0.087(13) 1 d . . P A 2
S1 S 0.00145(14) 0.30566(13) 0.46423(13) 0.0248(4) Uani 1 1 d . . . . .
S2 S 0.21094(14) 0.61713(13) 0.38610(13) 0.0249(4) Uani 1 1 d . . . . .
S3 S 0.09134(14) 0.37782(13) 0.68935(13) 0.0251(4) Uani 1 1 d . . . . .
F1 F 0.4218(8) 0.5967(6) 0.7567(6) 0.106(3) Uani 1 1 d . . . . .
F2 F 0.5136(6) 0.7101(8) 0.6422(7) 0.105(3) Uani 1 1 d . . . . .
F3 F 0.4007(6) 0.7497(6) 0.7331(6) 0.087(2) Uani 1 1 d . . . . .
F4 F -0.0285(10) 1.0273(7) 0.1075(8) 0.145(4) Uani 1 1 d . . . . .
F5 F 0.1410(10) 1.0549(6) 0.0724(6) 0.137(4) Uani 1 1 d . . . . .
F6 F 0.0634(9) 1.0843(5) 0.1846(6) 0.117(3) Uani 1 1 d . . . . .
O1 O 0.1258(5) 0.8588(4) 0.1697(4) 0.0432(14) Uani 1 1 d . . . . .
O2 O 0.0307(5) 0.8897(4) 0.2897(4) 0.0455(15) Uani 1 1 d . . . . .
O3 O 0.3090(6) 0.6032(5) 0.6195(5) 0.061(2) Uani 1 1 d . . . . .
O4 O 0.2959(8) 0.7653(5) 0.5838(7) 0.082(3) Uani 1 1 d . . . . .
N1 N 0.2749(5) 0.9136(5) 0.3678(6) 0.0380(16) Uani 1 1 d . . . . .
N2 N 0.2351(6) 0.1462(5) 0.6136(5) 0.0383(16) Uani 1 1 d . . . . .
N3 N 0.1533(6) 0.6687(6) 0.0968(5) 0.0421(17) Uani 1 1 d . . . . .
N4 N 0.5062(15) 0.6331(16) 0.9413(16) 0.174(8) Uani 1 1 d D . . . .
C1 C 0.1751(6) 0.3423(5) 0.7855(6) 0.0295(17) Uani 1 1 d . . . . .
C2 C 0.1397(7) 0.2342(6) 0.8532(6) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.1824 0.2151 0.9071 0.061 Uiso 1 1 calc R U . . .
H2B H 0.1513 0.1825 0.8199 0.061 Uiso 1 1 calc R U . . .
H2C H 0.0620 0.2339 0.8771 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2943(6) 0.3485(6) 0.7454(6) 0.0367(18) Uani 1 1 d . . . . .
H3A H 0.3151 0.4219 0.7055 0.055 Uiso 1 1 calc R U . . .
H3B H 0.3063 0.3024 0.7066 0.055 Uiso 1 1 calc R U . . .
H3C H 0.3386 0.3253 0.7982 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1604(8) 0.4171(7) 0.8384(6) 0.044(2) Uani 1 1 d . . . . .
H4A H 0.0832 0.4174 0.8632 0.066 Uiso 1 1 calc R U . . .
H4B H 0.1843 0.4886 0.7954 0.066 Uiso 1 1 calc R U . . .
H4C H 0.2039 0.3953 0.8917 0.066 Uiso 1 1 calc R U . . .
C5 C 0.0490(7) 0.2530(6) 0.3728(6) 0.0343(18) Uani 1 1 d . . . . .
C6 C 0.0259(8) 0.1403(7) 0.4165(7) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.0558 0.1040 0.3724 0.078 Uiso 1 1 calc R U . . .
H6B H -0.0533 0.1271 0.4312 0.078 Uiso 1 1 calc R U . . .
H6C H 0.0594 0.1132 0.4757 0.078 Uiso 1 1 calc R U . . .
C7 C -0.0139(10) 0.2977(9) 0.2877(7) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.0136 0.2682 0.2378 0.098 Uiso 1 1 calc R U . . .
H7B H -0.0043 0.3751 0.2623 0.098 Uiso 1 1 calc R U . . .
H7C H -0.0916 0.2785 0.3080 0.098 Uiso 1 1 calc R U . . .
C8 C 0.1686(8) 0.2803(8) 0.3426(7) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.2084 0.2507 0.3979 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1797 0.3576 0.3172 0.077 Uiso 1 1 calc R U . . .
H8C H 0.1959 0.2503 0.2930 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3541(6) 0.5859(6) 0.3629(6) 0.0303(17) Uani 1 1 d . . . . .
C10 C 0.3715(7) 0.4852(7) 0.4343(7) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.3203 0.4314 0.4315 0.070 Uiso 1 1 calc R U . . .
H10B H 0.3595 0.4920 0.4979 0.070 Uiso 1 1 calc R U . . .
H10C H 0.4465 0.4638 0.4220 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3708(8) 0.5835(9) 0.2638(7) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.4465 0.5659 0.2483 0.086 Uiso 1 1 calc R U . . .
H11B H 0.3557 0.6533 0.2191 0.086 Uiso 1 1 calc R U . . .
H11C H 0.3214 0.5297 0.2587 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4265(7) 0.6702(8) 0.3704(8) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.4101 0.6762 0.4341 0.080 Uiso 1 1 calc R U . . .
H12B H 0.4141 0.7381 0.3217 0.080 Uiso 1 1 calc R U . . .
H12C H 0.5030 0.6514 0.3604 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2034(8) 0.0476(7) 0.6487(7) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.1283 0.0286 0.6691 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2757(10) -0.0254(8) 0.6559(8) 0.065(3) Uani 1 1 d . . . . .
H14 H 0.2537 -0.0983 0.6810 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3839(10) 0.0038(9) 0.6269(10) 0.075(4) Uani 1 1 d . . . . .
H15 H 0.4361 -0.0500 0.6321 0.090 Uiso 1 1 calc R U . . .
C16 C 0.4182(8) 0.1050(9) 0.5918(9) 0.065(3) Uani 1 1 d . . . . .
H16 H 0.4929 0.1259 0.5715 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3402(7) 0.1738(7) 0.5874(7) 0.045(2) Uani 1 1 d . . . . .
H17 H 0.3602 0.2472 0.5642 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1617(11) 0.5799(9) 0.0853(8) 0.069(3) Uani 1 1 d . . . . .
H18 H 0.1624 0.5176 0.1397 0.083 Uiso 1 1 calc R U . . .
C19 C 0.1697(13) 0.5708(11) -0.0017(10) 0.094(5) Uani 1 1 d . . . . .
H19 H 0.1769 0.5026 -0.0076 0.113 Uiso 1 1 calc R U . . .
C20 C 0.1677(13) 0.6553(13) -0.0796(10) 0.103(6) Uani 1 1 d . . . . .
H20 H 0.1730 0.6487 -0.1412 0.124 Uiso 1 1 calc R U . . .
C21 C 0.1583(13) 0.7468(11) -0.0688(9) 0.091(5) Uani 1 1 d . . . . .
H21 H 0.1559 0.8099 -0.1222 0.109 Uiso 1 1 calc R U . . .
C22 C 0.1521(9) 0.7499(8) 0.0208(6) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.1463 0.8175 0.0283 0.064 Uiso 1 1 calc R U . . .
C23 C 0.2940(7) 0.9783(7) 0.4123(8) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.2735 0.9571 0.4795 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3418(8) 1.0745(7) 0.3659(8) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.3539 1.1204 0.4003 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3726(8) 1.1061(7) 0.2710(9) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.4057 1.1744 0.2376 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3560(10) 1.0405(8) 0.2253(8) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.3780 1.0595 0.1585 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3072(8) 0.9461(7) 0.2758(7) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.2951 0.8994 0.2422 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4152(8) 0.6862(7) 0.6897(8) 0.048(2) Uani 1 1 d . . . . .
C29 C 0.3300(7) 0.6856(6) 0.6248(6) 0.0356(18) Uani 1 1 d . . . . .
C30 C 0.0742(6) 0.9097(6) 0.2083(6) 0.0332(17) Uani 1 1 d . . . . .
C31 C 0.0617(11) 1.0172(8) 0.1421(8) 0.063(3) Uani 1 1 d . . . . .
C32 C 0.5987(19) 0.6037(14) 0.9005(13) 0.111(6) Uani 1 1 d D . . . .
H32 H 0.5927 0.5521 0.8706 0.133 Uiso 1 1 calc R U . . .
C33 C 0.6910(16) 0.6391(13) 0.8990(11) 0.093(5) Uani 1 1 d D . . . .
H33 H 0.7507 0.6120 0.8687 0.112 Uiso 1 1 calc R U . . .
C34 C 0.7123(16) 0.7093(15) 0.9349(13) 0.121(7) Uani 1 1 d D . . . .
H34 H 0.7841 0.7368 0.9296 0.145 Uiso 1 1 calc R U . . .
C35 C 0.6247(19) 0.7416(12) 0.9812(11) 0.101(5) Uani 1 1 d D . . . .
H35 H 0.6354 0.7912 1.0122 0.121 Uiso 1 1 calc R U . . .
C36 C 0.522(2) 0.7047(15) 0.9842(12) 0.123(7) Uani 1 1 d D . . . .
H36 H 0.4622 0.7290 1.0164 0.148 Uiso 1 1 calc R U . . .
C38 C 0.416(3) 0.9370(18) 0.032(2) 0.174(14) Uani 1 1 d D . . . .
C39 C 0.488(4) 1.0782(18) -0.088(2) 0.224(18) Uani 1 1 d D . . . .
N5 N 0.395(3) 1.011(3) -0.055(3) 0.195(11) Uiso 0.5 1 d . . P . .
C40 C 0.395(3) 1.011(3) -0.055(3) 0.195(11) Uiso 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.323(9) . ?
Ag1 S2 2.350(9) . ?
Ag1 Ag4 2.934(10) . ?
Ag1 Ag4 3.056(14) 2_566 ?
Ag1 Ag2 3.140(11) . ?
Ag1 Ag3 3.175(11) . ?
Ag1 Ag1 3.316(10) 2_566 ?
Ag2 N3 2.278(12) . ?
Ag2 O1 2.329(11) . ?
Ag2 S2 2.498(9) . ?
Ag2 S3 2.521(11) 2_566 ?
Ag2 Ag5B 3.29(3) . ?
Ag3 N2 2.179(10) . ?
Ag3 S3 2.331(8) . ?
Ag3 S1 2.501(9) . ?
Ag3 O2 2.559(10) 2_566 ?
Ag3 Ag5B 3.31(3) 2_566 ?
Ag4 O3 2.341(10) . ?
Ag4 S3 2.403(9) . ?
Ag4 S2 2.649(12) . ?
Ag4 S1 2.697(9) 2_566 ?
Ag4 Ag5A 2.887(11) . ?
Ag4 Ag1 3.056(14) 2_566 ?
Ag4 Ag5B 3.217(17) . ?
Ag5A N1 2.187(10) . ?
Ag5A S2 2.463(9) . ?
Ag5A S1 2.511(10) 2_566 ?
Ag5A O4 2.594(13) . ?
Ag5B N1 2.24(2) . ?
Ag5B S2 2.358(16) . ?
Ag5B S1 2.503(14) 2_566 ?
Ag5B O2 2.59(3) . ?
Ag5B Ag3 3.31(3) 2_566 ?
S1 C5 1.777(10) . ?
S1 Ag5B 2.503(14) 2_566 ?
S1 Ag5A 2.511(10) 2_566 ?
S1 Ag4 2.697(9) 2_566 ?
S2 C9 1.829(10) . ?
S3 C1 1.808(11) . ?
S3 Ag2 2.521(11) 2_566 ?
F1 C28 1.287(13) . ?
F2 C28 1.314(13) . ?
F3 C28 1.231(11) . ?
F4 C31 1.274(16) . ?
F5 C31 1.306(14) . ?
F6 C31 1.265(14) . ?
O1 C30 1.169(10) . ?
O2 C30 1.210(11) . ?
O2 Ag3 2.559(10) 2_566 ?
O3 C29 1.167(11) . ?
O4 C29 1.142(11) . ?
N1 C23 1.299(12) . ?
N1 C27 1.308(13) . ?
N2 C13 1.291(13) . ?
N2 C17 1.328(13) . ?
N3 C18 1.259(13) . ?
N3 C22 1.283(12) . ?
N4 C32 1.344(16) . ?
N4 C36 1.351(16) . ?
C1 C4 1.469(12) . ?
C1 C2 1.494(11) . ?
C1 C3 1.511(12) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.445(13) . ?
C5 C8 1.502(14) . ?
C5 C7 1.520(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.444(12) . ?
C9 C11 1.483(14) . ?
C9 C12 1.493(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.300(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.331(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.315(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.339(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.33(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.291(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.349(17) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.343(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.344(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.315(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.338(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.522(13) . ?
C30 C31 1.465(13) . ?
C32 C33 1.24(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.27(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.35(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 N5 1.402(19) . ?
C38 C39 1.51(4) 2_675 ?
C39 N5 1.399(19) . ?
C39 C38 1.51(4) 2_675 ?

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 171.33(7) . . ?
S1 Ag1 Ag4 121.7(2) . . ?
S2 Ag1 Ag4 58.9(2) . . ?
S1 Ag1 Ag4 58.31(18) . 2_566 ?
S2 Ag1 Ag4 130.20(19) . 2_566 ?
Ag4 Ag1 Ag4 112.81(12) . 2_566 ?
S1 Ag1 Ag2 132.3(2) . . ?
S2 Ag1 Ag2 51.7(2) . . ?
Ag4 Ag1 Ag2 102.1(3) . . ?
Ag4 Ag1 Ag2 89.55(16) 2_566 . ?
S1 Ag1 Ag3 51.3(2) . . ?
S2 Ag1 Ag3 124.1(2) . . ?
Ag4 Ag1 Ag3 76.1(3) . . ?
Ag4 Ag1 Ag3 95.61(17) 2_566 . ?
Ag2 Ag1 Ag3 174.83(4) . . ?
S1 Ag1 Ag1 88.9(3) . 2_566 ?
S2 Ag1 Ag1 97.9(3) . 2_566 ?
Ag4 Ag1 Ag1 58.2(3) . 2_566 ?
Ag4 Ag1 Ag1 54.7(2) 2_566 2_566 ?
Ag2 Ag1 Ag1 100.3(3) . 2_566 ?
Ag3 Ag1 Ag1 83.0(3) . 2_566 ?
N3 Ag2 O1 84.3(3) . . ?
N3 Ag2 S2 128.4(3) . . ?
O1 Ag2 S2 110.7(2) . . ?
N3 Ag2 S3 113.0(2) . 2_566 ?
O1 Ag2 S3 111.0(2) . 2_566 ?
S2 Ag2 S3 106.8(3) . 2_566 ?
N3 Ag2 Ag1 120.1(3) . . ?
O1 Ag2 Ag1 153.71(18) . . ?
S2 Ag2 Ag1 47.60(19) . . ?
S3 Ag2 Ag1 70.47(18) 2_566 . ?
N3 Ag2 Ag5B 147.7(3) . . ?
O1 Ag2 Ag5B 73.7(4) . . ?
S2 Ag2 Ag5B 45.6(4) . . ?
S3 Ag2 Ag5B 97.0(3) 2_566 . ?
Ag1 Ag2 Ag5B 80.1(4) . . ?
N2 Ag3 S3 123.4(3) . . ?
N2 Ag3 S1 118.0(3) . . ?
S3 Ag3 S1 115.5(2) . . ?
N2 Ag3 O2 91.0(4) . 2_566 ?
S3 Ag3 O2 102.1(3) . 2_566 ?
S1 Ag3 O2 94.2(3) . 2_566 ?
N2 Ag3 Ag1 123.0(3) . . ?
S3 Ag3 Ag1 83.4(4) . . ?
S1 Ag3 Ag1 46.46(19) . . ?
O2 Ag3 Ag1 135.5(2) 2_566 . ?
N2 Ag3 Ag5B 128.0(4) . 2_566 ?
S3 Ag3 Ag5B 100.6(3) . 2_566 ?
S1 Ag3 Ag5B 48.6(4) . 2_566 ?
O2 Ag3 Ag5B 50.5(3) 2_566 2_566 ?
Ag1 Ag3 Ag5B 84.9(3) . 2_566 ?
O3 Ag4 S3 108.5(3) . . ?
O3 Ag4 S2 98.6(3) . . ?
S3 Ag4 S2 134.30(15) . . ?
O3 Ag4 S1 113.7(3) . 2_566 ?
S3 Ag4 S1 114.9(3) . 2_566 ?
S2 Ag4 S1 84.74(18) . 2_566 ?
O3 Ag4 Ag5A 77.1(3) . . ?
S3 Ag4 Ag5A 167.93(8) . . ?
S2 Ag4 Ag5A 52.62(16) . . ?
S1 Ag4 Ag5A 53.3(2) 2_566 . ?
O3 Ag4 Ag1 139.1(2) . . ?
S3 Ag4 Ag1 87.7(3) . . ?
S2 Ag4 Ag1 49.4(3) . . ?
S1 Ag4 Ag1 90.8(2) 2_566 . ?
Ag5A Ag4 Ag1 94.8(3) . . ?
O3 Ag4 Ag1 152.8(2) . 2_566 ?
S3 Ag4 Ag1 73.41(18) . 2_566 ?
S2 Ag4 Ag1 98.23(17) . 2_566 ?
S1 Ag4 Ag1 47.1(2) 2_566 2_566 ?
Ag5A Ag4 Ag1 96.62(18) . 2_566 ?
Ag1 Ag4 Ag1 67.19(12) . 2_566 ?
O3 Ag4 Ag5B 87.9(6) . . ?
S3 Ag4 Ag5B 161.9(5) . . ?
S2 Ag4 Ag5B 46.2(4) . . ?
S1 Ag4 Ag5B 49.1(3) 2_566 . ?
Ag1 Ag4 Ag5B 84.4(6) . . ?
Ag1 Ag4 Ag5B 88.5(5) 2_566 . ?
N1 Ag5A S2 117.1(4) . . ?
N1 Ag5A S1 141.8(2) . 2_566 ?
S2 Ag5A S1 92.8(2) . 2_566 ?
N1 Ag5A O4 84.0(4) . . ?
S2 Ag5A O4 117.1(3) . . ?
S1 Ag5A O4 103.8(4) 2_566 . ?
N1 Ag5A Ag4 156.3(3) . . ?
S2 Ag5A Ag4 58.7(3) . . ?
S1 Ag5A Ag4 59.47(17) 2_566 . ?
O4 Ag5A Ag4 79.0(3) . . ?
N1 Ag5B S2 119.6(7) . . ?
N1 Ag5B S1 139.2(10) . 2_566 ?
S2 Ag5B S1 95.6(5) . 2_566 ?
N1 Ag5B O2 90.2(5) . . ?
S2 Ag5B O2 114.7(12) . . ?
S1 Ag5B O2 93.3(8) 2_566 . ?
N1 Ag5B Ag4 130.5(12) . . ?
S2 Ag5B Ag4 54.1(4) . . ?
S1 Ag5B Ag4 54.6(3) 2_566 . ?
O2 Ag5B Ag4 139.1(9) . . ?
N1 Ag5B Ag2 118.6(7) . . ?
S2 Ag5B Ag2 49.1(5) . . ?
S1 Ag5B Ag2 99.6(9) 2_566 . ?
O2 Ag5B Ag2 65.5(7) . . ?
Ag4 Ag5B Ag2 93.1(6) . . ?
N1 Ag5B Ag3 136.8(7) . 2_566 ?
S2 Ag5B Ag3 94.8(8) . 2_566 ?
S1 Ag5B Ag3 48.6(5) 2_566 2_566 ?
O2 Ag5B Ag3 49.6(5) . 2_566 ?
Ag4 Ag5B Ag3 90.1(4) . 2_566 ?
Ag2 Ag5B Ag3 64.0(6) . 2_566 ?
C5 S1 Ag1 106.5(4) . . ?
C5 S1 Ag3 116.8(4) . . ?
Ag1 S1 Ag3 82.2(2) . . ?
C5 S1 Ag5B 122.6(6) . 2_566 ?
Ag1 S1 Ag5B 130.2(5) . 2_566 ?
Ag3 S1 Ag5B 82.7(8) . 2_566 ?
C5 S1 Ag5A 114.2(4) . 2_566 ?
Ag1 S1 Ag5A 133.31(14) . 2_566 ?
Ag3 S1 Ag5A 98.4(3) . 2_566 ?
C5 S1 Ag4 117.2(3) . 2_566 ?
Ag1 S1 Ag4 74.6(3) . 2_566 ?
Ag3 S1 Ag4 125.23(17) . 2_566 ?
Ag5B S1 Ag4 76.3(5) 2_566 2_566 ?
Ag5A S1 Ag4 67.2(3) 2_566 2_566 ?
C9 S2 Ag1 112.3(4) . . ?
C9 S2 Ag5B 123.1(6) . . ?
Ag1 S2 Ag5B 123.1(5) . . ?
C9 S2 Ag5A 114.1(3) . . ?
Ag1 S2 Ag5A 125.8(2) . . ?
C9 S2 Ag2 117.2(4) . . ?
Ag1 S2 Ag2 80.7(2) . . ?
Ag5B S2 Ag2 85.3(8) . . ?
Ag5A S2 Ag2 101.4(3) . . ?
C9 S2 Ag4 107.9(3) . . ?
Ag1 S2 Ag4 71.61(15) . . ?
Ag5B S2 Ag4 79.7(5) . . ?
Ag5A S2 Ag4 68.7(3) . . ?
Ag2 S2 Ag4 133.3(3) . . ?
C1 S3 Ag3 112.5(3) . . ?
C1 S3 Ag4 109.6(3) . . ?
Ag3 S3 Ag4 105.6(4) . . ?
C1 S3 Ag2 110.6(4) . 2_566 ?
Ag3 S3 Ag2 92.09(18) . 2_566 ?
Ag4 S3 Ag2 124.79(15) . 2_566 ?
C30 O1 Ag2 115.0(6) . . ?
C30 O2 Ag3 131.3(6) . 2_566 ?
C30 O2 Ag5B 110.7(7) . . ?
Ag3 O2 Ag5B 79.9(5) 2_566 . ?
C29 O3 Ag4 129.5(6) . . ?
C29 O4 Ag5A 115.8(6) . . ?
C23 N1 C27 116.3(8) . . ?
C23 N1 Ag5A 118.5(7) . . ?
C27 N1 Ag5A 125.0(6) . . ?
C23 N1 Ag5B 130.3(9) . . ?
C27 N1 Ag5B 110.9(9) . . ?
C13 N2 C17 120.9(8) . . ?
C13 N2 Ag3 114.9(7) . . ?
C17 N2 Ag3 124.1(6) . . ?
C18 N3 C22 116.4(9) . . ?
C18 N3 Ag2 119.6(7) . . ?
C22 N3 Ag2 122.7(7) . . ?
C32 N4 C36 113.7(16) . . ?
C4 C1 C2 108.1(8) . . ?
C4 C1 C3 107.2(7) . . ?
C2 C1 C3 112.4(7) . . ?
C4 C1 S3 110.4(6) . . ?
C2 C1 S3 108.6(6) . . ?
C3 C1 S3 110.1(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 113.1(8) . . ?
C6 C5 C7 109.6(8) . . ?
C8 C5 C7 110.2(9) . . ?
C6 C5 S1 104.2(7) . . ?
C8 C5 S1 108.9(6) . . ?
C7 C5 S1 110.5(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 113.4(8) . . ?
C10 C9 C12 110.1(8) . . ?
C11 C9 C12 109.7(8) . . ?
C10 C9 S2 107.1(6) . . ?
C11 C9 S2 106.4(6) . . ?
C12 C9 S2 110.0(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 119.2(10) . . ?
N2 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.5(11) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 122.2(10) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C15 114.6(11) . . ?
C17 C16 H16 122.7 . . ?
C15 C16 H16 122.7 . . ?
C16 C17 N2 123.6(10) . . ?
C16 C17 H17 118.2 . . ?
N2 C17 H17 118.2 . . ?
N3 C18 C19 121.8(12) . . ?
N3 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 121.3(12) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 117.6(12) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 117.8(12) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N3 C22 C21 125.2(11) . . ?
N3 C22 H22 117.4 . . ?
C21 C22 H22 117.4 . . ?
N1 C23 C24 121.9(10) . . ?
N1 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 120.3(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 118.6(10) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 118.1(11) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
N1 C27 C26 124.9(9) . . ?
N1 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
F3 C28 F1 103.5(10) . . ?
F3 C28 F2 104.7(8) . . ?
F1 C28 F2 106.3(10) . . ?
F3 C28 C29 115.6(8) . . ?
F1 C28 C29 113.7(8) . . ?
F2 C28 C29 112.1(9) . . ?
O4 C29 O3 126.4(9) . . ?
O4 C29 C28 117.5(8) . . ?
O3 C29 C28 116.1(8) . . ?
O1 C30 O2 132.3(8) . . ?
O1 C30 C31 111.0(9) . . ?
O2 C30 C31 116.7(8) . . ?
F6 C31 F4 106.8(11) . . ?
F6 C31 F5 100.8(11) . . ?
F4 C31 F5 109.1(12) . . ?
F6 C31 C30 110.6(10) . . ?
F4 C31 C30 112.3(10) . . ?
F5 C31 C30 116.3(10) . . ?
C33 C32 N4 124.7(13) . . ?
C33 C32 H32 117.7 . . ?
N4 C32 H32 117.7 . . ?
C32 C33 C34 125.1(14) . . ?
C32 C33 H33 117.4 . . ?
C34 C33 H33 117.4 . . ?
C33 C34 C35 115.0(16) . . ?
C33 C34 H34 122.5 . . ?
C35 C34 H34 122.5 . . ?
C36 C35 C34 121.5(14) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N4 C36 C35 119.9(16) . . ?
N4 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N5 C38 C39 133(3) . 2_675 ?
N5 C39 C38 122(3) . 2_675 ?
C39 N5 C38 105.2(18) . . ?

_refine_diff_density_max         1.730
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1999537'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H78 Ag12 N18 O18 S6'
_chemical_formula_weight         2682.08

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.5159(7)
_cell_length_b                   24.5159(7)
_cell_length_c                   11.1964(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5827.8(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.8783
_cell_measurement_theta_max      25.3537

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    3.184
_shelx_estimated_absorpt_T_min   0.6232
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6232
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   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 D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14342
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.878
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2379
_reflns_number_gt                2281
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+13.4052P] 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         2379
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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 0.31317(2) 0.49902(2) 0.15916(2) 0.03188(6) Uani 1 1 d . . . . .
Ag2 Ag 0.36883(2) 0.62051(2) 0.33514(2) 0.02297(6) Uani 1 1 d . . . . .
S1 S 0.26001(2) 0.53609(2) 0.30273(4) 0.01781(10) Uani 1 1 d . . . . .
O1 O 0.42607(8) 0.58946(8) 0.47776(15) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.43673(9) 0.50831(8) 0.49923(17) 0.0440(4) Uani 1 1 d . . . . .
O3 O 0.41149(8) 0.52868(9) 0.32630(15) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.30555(9) 0.40728(8) 0.12343(17) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.28803(10) 0.23020(9) 0.08048(19) 0.0374(5) Uani 1 1 d . . . . .
H2B H 0.3205 0.2251 0.0951 0.045 Uiso 1 1 calc R U . . .
H2C H 0.2521 0.1981 0.0564 0.045 Uiso 1 1 calc R U . . .
N3 N 0.42452(8) 0.54131(8) 0.43450(16) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.22997(10) 0.48616(10) 0.43848(19) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.1842 0.4720 0.4468 0.033 Uiso 1 1 calc R U . . .
C2 C 0.26340(13) 0.52279(15) 0.5489(2) 0.0484(7) Uani 1 1 d . . . . .
H2A H 0.3085 0.5373 0.5422 0.073 Uiso 1 1 calc R U . . .
H2AB H 0.2461 0.4957 0.6192 0.073 Uiso 1 1 calc R U . . .
H2AC H 0.2573 0.5592 0.5569 0.073 Uiso 1 1 calc R U . . .
C3 C 0.23640(16) 0.42857(13) 0.4208(3) 0.0552(8) Uani 1 1 d . . . . .
H3A H 0.2103 0.4041 0.3531 0.083 Uiso 1 1 calc R U . . .
H3AB H 0.2225 0.4026 0.4931 0.083 Uiso 1 1 calc R U . . .
H3AC H 0.2806 0.4416 0.4046 0.083 Uiso 1 1 calc R U . . .
C4 C 0.35338(10) 0.39671(11) 0.1464(2) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.3921 0.4311 0.1734 0.035 Uiso 1 1 calc R U . . .
C5 C 0.34965(10) 0.33950(10) 0.1330(2) 0.0286(5) Uani 1 1 d . . . . .
H5 H 0.3853 0.3351 0.1496 0.034 Uiso 1 1 calc R U . . .
C6 C 0.29341(10) 0.28752(10) 0.09502(19) 0.0261(4) Uani 1 1 d . . . . .
C7 C 0.24366(10) 0.29835(10) 0.0701(2) 0.0289(5) Uani 1 1 d . . . . .
H7 H 0.2044 0.2649 0.0430 0.035 Uiso 1 1 calc R U . . .
C8 C 0.25182(10) 0.35732(11) 0.0850(2) 0.0301(5) Uani 1 1 d . . . . .
H8 H 0.2173 0.3634 0.0671 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
Ag1 N1 2.1983(17) . ?
Ag1 S1 2.5087(5) . ?
Ag1 S1 2.5752(5) 15 ?
Ag1 Ag2 3.0729(2) 14_455 ?
Ag1 Ag2 3.2483(2) . ?
Ag2 S1 2.4517(5) . ?
Ag2 S1 2.4662(5) 2_665 ?
Ag2 O1 2.4831(16) . ?
Ag2 Ag2 3.0112(3) 2_665 ?
Ag2 Ag2 3.0113(3) 3_565 ?
Ag2 Ag1 3.0727(2) 15 ?
S1 C1 1.857(2) . ?
S1 Ag2 2.4662(5) 3_565 ?
S1 Ag1 2.5754(5) 14_455 ?
O1 N3 1.259(2) . ?
O2 N3 1.229(2) . ?
O3 N3 1.252(2) . ?
N1 C8 1.344(3) . ?
N1 C4 1.346(3) . ?
N2 C6 1.354(3) . ?
N2 H2B 0.8800 . ?
N2 H2C 0.8800 . ?
C1 C2 1.506(4) . ?
C1 C3 1.510(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(3) . ?
C7 C8 1.367(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 S1 133.91(5) . . ?
N1 Ag1 S1 117.68(5) . 15 ?
S1 Ag1 S1 108.41(2) . 15 ?
N1 Ag1 Ag2 130.88(5) . 14_455 ?
S1 Ag1 Ag2 78.677(12) . 14_455 ?
S1 Ag1 Ag2 50.850(11) 15 14_455 ?
N1 Ag1 Ag2 146.13(5) . . ?
S1 Ag1 Ag2 48.337(11) . . ?
S1 Ag1 Ag2 74.488(12) 15 . ?
Ag2 Ag1 Ag2 82.114(7) 14_455 . ?
S1 Ag2 S1 156.37(2) . 2_665 ?
S1 Ag2 O1 112.31(4) . . ?
S1 Ag2 O1 91.21(4) 2_665 . ?
S1 Ag2 Ag2 111.717(12) . 2_665 ?
S1 Ag2 Ag2 52.028(12) 2_665 2_665 ?
O1 Ag2 Ag2 123.41(4) . 2_665 ?
S1 Ag2 Ag2 52.463(12) . 3_565 ?
S1 Ag2 Ag2 111.288(12) 2_665 3_565 ?
O1 Ag2 Ag2 137.41(4) . 3_565 ?
Ag2 Ag2 Ag2 60.0 2_665 3_565 ?
S1 Ag2 Ag1 124.792(13) . 15 ?
S1 Ag2 Ag1 54.071(12) 2_665 15 ?
O1 Ag2 Ag1 81.81(4) . 15 ?
Ag2 Ag2 Ag1 100.396(7) 2_665 15 ?
Ag2 Ag2 Ag1 140.717(5) 3_565 15 ?
S1 Ag2 Ag1 49.857(11) . . ?
S1 Ag2 Ag1 126.946(13) 2_665 . ?
O1 Ag2 Ag1 98.73(4) . . ?
Ag2 Ag2 Ag1 137.076(5) 2_665 . ?
Ag2 Ag2 Ag1 95.623(6) 3_565 . ?
Ag1 Ag2 Ag1 75.911(4) 15 . ?
C1 S1 Ag2 109.92(7) . . ?
C1 S1 Ag2 108.04(7) . 3_565 ?
Ag2 S1 Ag2 75.511(15) . 3_565 ?
C1 S1 Ag1 113.09(7) . . ?
Ag2 S1 Ag1 81.806(15) . . ?
Ag2 S1 Ag1 137.75(2) 3_565 . ?
C1 S1 Ag1 108.85(7) . 14_455 ?
Ag2 S1 Ag1 136.81(2) . 14_455 ?
Ag2 S1 Ag1 75.070(14) 3_565 14_455 ?
Ag1 S1 Ag1 99.842(16) . 14_455 ?
N3 O1 Ag2 106.46(12) . . ?
C8 N1 C4 115.88(18) . . ?
C8 N1 Ag1 122.27(15) . . ?
C4 N1 Ag1 121.71(15) . . ?
C6 N2 H2B 120.0 . . ?
C6 N2 H2C 120.0 . . ?
H2B N2 H2C 120.0 . . ?
O2 N3 O3 121.59(19) . . ?
O2 N3 O1 119.15(19) . . ?
O3 N3 O1 119.24(18) . . ?
C2 C1 C3 112.6(2) . . ?
C2 C1 S1 111.11(16) . . ?
C3 C1 S1 108.45(16) . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
S1 C1 H1 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
C1 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
C1 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
N1 C4 C5 124.0(2) . . ?
N1 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N2 C6 C5 121.6(2) . . ?
N2 C6 C7 122.1(2) . . ?
C5 C6 C7 116.36(19) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N1 C8 C7 124.1(2) . . ?
N1 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1999536'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H82 Ag12 F18 N8 O12 S6'
_chemical_formula_weight         3056.23

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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.9007(10)
_cell_length_b                   20.5190(16)
_cell_length_c                   17.5600(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.023(2)
_cell_angle_gamma                90
_cell_volume                     4789.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.9752
_cell_measurement_theta_max      25.3581

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.616
_shelx_estimated_absorpt_T_min   0.5923
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32609
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8437
_reflns_number_gt                7387
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+27.6929P] 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         8437
_refine_ls_number_parameters     612
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.177
_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 0.42653(3) 0.43034(2) 0.61083(2) 0.03340(10) Uani 1 1 d . . . . .
Ag2 Ag 0.49309(3) 0.37009(2) 0.47848(2) 0.03271(10) Uani 1 1 d . . . . .
Ag3 Ag 0.28205(3) 0.42699(2) 0.44244(2) 0.03213(10) Uani 1 1 d . . . . .
Ag4A Ag 0.2530(3) 0.57825(16) 0.4229(2) 0.0363(6) Uani 0.79(4) 1 d . . P A 1
Ag4B Ag 0.265(2) 0.5898(18) 0.439(2) 0.060(4) Uani 0.21(4) 1 d . . P A 2
Ag5 Ag 0.64408(4) 0.47684(2) 0.71548(3) 0.05105(14) Uani 1 1 d . . . . .
Ag6 Ag 0.57515(4) 0.41782(3) 0.35199(3) 0.05839(16) Uani 1 1 d . . . . .
S1 S 0.29760(8) 0.51183(6) 0.55015(7) 0.0241(2) Uani 1 1 d . . . . .
S2 S 0.39353(9) 0.41344(6) 0.34924(7) 0.0243(2) Uani 1 1 d . . . . .
S3 S 0.59234(9) 0.38627(6) 0.61656(7) 0.0257(3) Uani 1 1 d . . . . .
F1 F 0.3469(7) 0.3464(3) 0.8546(4) 0.146(3) Uani 1 1 d . . . . .
F2 F 0.4297(6) 0.4257(5) 0.9033(4) 0.153(3) Uani 1 1 d . . . . .
F3 F 0.2808(5) 0.4406(3) 0.8393(4) 0.117(2) Uani 1 1 d . . . . .
F4 F -0.0225(5) 0.4165(3) 0.2338(4) 0.126(3) Uani 1 1 d . . . . .
F5 F -0.0711(4) 0.5115(4) 0.2338(4) 0.136(3) Uani 1 1 d . . . . .
F6 F 0.0143(4) 0.4832(4) 0.1607(3) 0.122(2) Uani 1 1 d . . . . .
F7A F 0.582(3) 0.1375(10) 0.4953(15) 0.196(16) Uani 0.52(3) 1 d D . P B 1
F8A F 0.6543(16) 0.1627(10) 0.408(2) 0.165(15) Uani 0.52(3) 1 d D . P B 1
F9A F 0.4954(15) 0.1436(10) 0.3729(19) 0.219(17) Uani 0.52(3) 1 d D . P B 1
F7B F 0.5259(19) 0.1255(10) 0.4472(18) 0.130(11) Uani 0.48(3) 1 d D . P B 2
F8B F 0.6727(14) 0.1574(12) 0.472(2) 0.208(19) Uani 0.48(3) 1 d D . P B 2
F9B F 0.578(3) 0.1615(11) 0.3548(12) 0.172(16) Uani 0.48(3) 1 d D . P B 2
O1 O 0.3614(4) 0.3742(2) 0.7109(3) 0.0596(12) Uani 1 1 d . . . . .
O2 O 0.4354(4) 0.4655(3) 0.7625(3) 0.0581(12) Uani 1 1 d . . . . .
O3 O 0.4777(5) 0.2517(3) 0.4622(4) 0.0867(19) Uani 1 1 d . . . . .
O4 O 0.6101(4) 0.2821(3) 0.4298(4) 0.0757(16) Uani 1 1 d . . . . .
O5 O 0.1098(3) 0.4642(3) 0.3609(3) 0.0553(12) Uani 1 1 d . . . . .
O6 O 0.1534(3) 0.5376(2) 0.2835(3) 0.0471(10) Uani 1 1 d . . . . .
N1 N 0.7039(4) 0.4729(3) 0.8482(3) 0.0459(12) Uani 1 1 d . . . . .
N2 N 0.1417(4) 0.6643(2) 0.4083(3) 0.0411(12) Uani 1 1 d . . . . .
N3 N 0.6585(4) 0.3681(2) 0.2729(3) 0.0400(11) Uani 1 1 d . . . . .
N4 N 0.2030(3) 0.3249(2) 0.4391(3) 0.0381(11) Uani 1 1 d . . . . .
C1 C 0.6195(4) 0.3054(3) 0.6656(3) 0.0358(12) Uani 1 1 d . . . . .
H1 H 0.6533 0.2785 0.6335 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6942(6) 0.3154(3) 0.7464(4) 0.0557(18) Uani 1 1 d . . . . .
H2A H 0.6646 0.3438 0.7785 0.083 Uiso 1 1 calc R U . . .
H2B H 0.7552 0.3357 0.7402 0.083 Uiso 1 1 calc R U . . .
H2C H 0.7112 0.2732 0.7731 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5252(5) 0.2706(3) 0.6664(5) 0.0538(18) Uani 1 1 d . . . . .
H3A H 0.5426 0.2296 0.6959 0.081 Uiso 1 1 calc R U . . .
H3B H 0.4849 0.2613 0.6116 0.081 Uiso 1 1 calc R U . . .
H3C H 0.4862 0.2981 0.6922 0.081 Uiso 1 1 calc R U . . .
C4 C 0.1940(4) 0.5028(3) 0.5957(3) 0.0344(12) Uani 1 1 d . . . . .
H4 H 0.2244 0.5046 0.6548 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1421(5) 0.4382(3) 0.5760(4) 0.0507(16) Uani 1 1 d . . . . .
H5A H 0.0891 0.4347 0.6023 0.076 Uiso 1 1 calc R U . . .
H5B H 0.1911 0.4030 0.5947 0.076 Uiso 1 1 calc R U . . .
H5C H 0.1123 0.4346 0.5182 0.076 Uiso 1 1 calc R U . . .
C6 C 0.1232(4) 0.5601(3) 0.5723(4) 0.0488(16) Uani 1 1 d . . . . .
H6A H 0.0917 0.5597 0.5145 0.073 Uiso 1 1 calc R U . . .
H6B H 0.1610 0.6007 0.5877 0.073 Uiso 1 1 calc R U . . .
H6C H 0.0710 0.5571 0.5995 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7994(5) 0.4582(4) 0.8862(4) 0.0537(17) Uani 1 1 d . . . . .
H7 H 0.8396 0.4405 0.8558 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8427(6) 0.4668(4) 0.9654(4) 0.0616(19) Uani 1 1 d . . . . .
H8 H 0.9103 0.4538 0.9899 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7881(6) 0.4940(4) 1.0084(4) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.8178 0.5030 1.0634 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6887(7) 0.5087(5) 0.9723(5) 0.081(3) Uani 1 1 d . . . . .
H10 H 0.6473 0.5260 1.0020 0.097 Uiso 1 1 calc R U . . .
C11 C 0.6512(6) 0.4976(4) 0.8915(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.5829 0.5085 0.8659 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1568(6) 0.7134(4) 0.4592(4) 0.0545(17) Uani 1 1 d . . . . .
H12 H 0.2207 0.7174 0.4978 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0831(7) 0.7593(4) 0.4585(5) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.0967 0.7948 0.4948 0.088 Uiso 1 1 calc R U . . .
C14 C -0.0099(6) 0.7521(4) 0.4040(5) 0.070(2) Uani 1 1 d . . . . .
H14 H -0.0623 0.7821 0.4029 0.084 Uiso 1 1 calc R U . . .
C15 C -0.0260(5) 0.7021(4) 0.3517(5) 0.063(2) Uani 1 1 d . . . . .
H15 H -0.0896 0.6961 0.3133 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0518(4) 0.6602(3) 0.3559(4) 0.0502(16) Uani 1 1 d . . . . .
H16 H 0.0403 0.6257 0.3183 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2558(5) 0.2717(3) 0.4675(4) 0.0511(16) Uani 1 1 d . . . . .
H17 H 0.3259 0.2764 0.4926 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2150(6) 0.2101(3) 0.4628(5) 0.0608(19) Uani 1 1 d . . . . .
H18 H 0.2560 0.1734 0.4834 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1145(7) 0.2033(4) 0.4279(5) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.0835 0.1616 0.4238 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0593(6) 0.2573(4) 0.3988(5) 0.063(2) Uani 1 1 d . . . . .
H20 H -0.0111 0.2535 0.3743 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1047(5) 0.3171(3) 0.4046(4) 0.0459(15) Uani 1 1 d . . . . .
H21 H 0.0649 0.3542 0.3835 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7054(5) 0.3111(4) 0.2884(5) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.6975 0.2859 0.3315 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7667(6) 0.2862(4) 0.2434(6) 0.076(3) Uani 1 1 d . . . . .
H23 H 0.8004 0.2456 0.2566 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7756(6) 0.3217(6) 0.1815(6) 0.082(3) Uani 1 1 d . . . . .
H24 H 0.8161 0.3062 0.1502 0.099 Uiso 1 1 calc R U . . .
C25 C 0.7290(6) 0.3776(5) 0.1642(5) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.7350 0.4024 0.1202 0.094 Uiso 1 1 calc R U . . .
C26 C 0.6715(5) 0.4000(3) 0.2100(4) 0.0505(16) Uani 1 1 d . . . . .
H26 H 0.6386 0.4408 0.1963 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3320(4) 0.3455(3) 0.2835(3) 0.0324(11) Uani 1 1 d . . . . .
H27 H 0.3220 0.3089 0.3181 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3969(5) 0.3210(4) 0.2349(5) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.3632 0.2846 0.2015 0.101 Uiso 1 1 calc R U . . .
H28B H 0.4615 0.3061 0.2705 0.101 Uiso 1 1 calc R U . . .
H28C H 0.4086 0.3562 0.2010 0.101 Uiso 1 1 calc R U . . .
C29 C 0.2301(4) 0.3669(3) 0.2324(4) 0.0451(15) Uani 1 1 d . . . . .
H29A H 0.2371 0.4068 0.2038 0.068 Uiso 1 1 calc R U . . .
H29B H 0.1863 0.3753 0.2660 0.068 Uiso 1 1 calc R U . . .
H29C H 0.2006 0.3325 0.1939 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3604(7) 0.4046(4) 0.8370(4) 0.062(2) Uani 1 1 d . . . . .
C31 C 0.3885(5) 0.4146(3) 0.7643(4) 0.0461(15) Uani 1 1 d . . . . .
C32 C 0.5517(6) 0.2421(4) 0.4413(5) 0.0586(18) Uani 1 1 d D . . . .
C33 C 0.5749(8) 0.1714(4) 0.4285(7) 0.108(4) Uani 1 1 d D . . . .
C34 C 0.1003(4) 0.4945(3) 0.2994(3) 0.0375(13) Uani 1 1 d . . . . .
C35 C 0.0043(5) 0.4781(4) 0.2315(4) 0.0526(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 S3 2.4504(12) . ?
Ag1 S1 2.4546(12) . ?
Ag1 O1 2.484(5) . ?
Ag1 Ag2 3.0075(6) . ?
Ag1 Ag3 3.0503(6) . ?
Ag1 Ag6 3.1848(8) 3_666 ?
Ag1 Ag5 3.1904(7) . ?
Ag2 S3 2.4359(13) . ?
Ag2 O3 2.447(6) . ?
Ag2 S2 2.4531(12) . ?
Ag2 Ag6 2.9458(7) . ?
Ag2 Ag3 3.0468(6) . ?
Ag2 Ag4B 3.35(4) 3_666 ?
Ag3 N4 2.358(5) . ?
Ag3 O5 2.522(4) . ?
Ag3 S1 2.5327(13) . ?
Ag3 S2 2.5773(13) . ?
Ag3 Ag4A 3.136(3) . ?
Ag3 Ag4B 3.35(4) . ?
Ag4A N2 2.311(6) . ?
Ag4A S1 2.534(4) . ?
Ag4A S3 2.551(4) 3_666 ?
Ag4A O6 2.573(6) . ?
Ag4A Ag5 3.357(4) 3_666 ?
Ag4B N2 2.239(16) . ?
Ag4B S1 2.456(15) . ?
Ag4B S3 2.509(15) 3_666 ?
Ag4B Ag2 3.35(4) 3_666 ?
Ag5 N1 2.235(5) . ?
Ag5 S3 2.5015(13) . ?
Ag5 S2 2.5070(13) 3_666 ?
Ag5 Ag4A 3.357(4) 3_666 ?
Ag6 N3 2.292(5) . ?
Ag6 S2 2.5126(13) . ?
Ag6 S1 2.5271(13) 3_666 ?
Ag6 Ag1 3.1847(8) 3_666 ?
S1 C4 1.850(5) . ?
S1 Ag6 2.5271(13) 3_666 ?
S2 C27 1.852(5) . ?
S2 Ag5 2.5070(13) 3_666 ?
S3 C1 1.856(5) . ?
S3 Ag4B 2.509(15) 3_666 ?
S3 Ag4A 2.551(4) 3_666 ?
F1 C30 1.261(9) . ?
F2 C30 1.348(11) . ?
F3 C30 1.341(9) . ?
F4 C35 1.320(9) . ?
F5 C35 1.263(9) . ?
F6 C35 1.295(8) . ?
F7A C33 1.342(16) . ?
F8A C33 1.271(14) . ?
F9A C33 1.367(16) . ?
F7B C33 1.261(15) . ?
F8B C33 1.381(17) . ?
F9B C33 1.323(15) . ?
O1 C31 1.226(8) . ?
O2 C31 1.237(8) . ?
O3 C32 1.206(8) . ?
O4 C32 1.212(9) . ?
O5 C34 1.220(7) . ?
O6 C34 1.234(7) . ?
N1 C11 1.303(10) . ?
N1 C7 1.334(8) . ?
N2 C16 1.320(8) . ?
N2 C12 1.321(9) . ?
N3 C22 1.329(9) . ?
N3 C26 1.339(8) . ?
N4 C17 1.329(8) . ?
N4 C21 1.332(7) . ?
C1 C3 1.497(8) . ?
C1 C2 1.507(8) . ?
C4 C5 1.501(8) . ?
C4 C6 1.510(8) . ?
C7 C8 1.356(9) . ?
C8 C9 1.338(11) . ?
C9 C10 1.375(12) . ?
C10 C11 1.381(11) . ?
C12 C13 1.391(10) . ?
C13 C14 1.372(12) . ?
C14 C15 1.351(12) . ?
C15 C16 1.366(9) . ?
C17 C18 1.377(9) . ?
C18 C19 1.358(11) . ?
C19 C20 1.360(11) . ?
C20 C21 1.371(9) . ?
C22 C23 1.415(12) . ?
C23 C24 1.345(13) . ?
C24 C25 1.308(13) . ?
C25 C26 1.368(10) . ?
C27 C28 1.499(8) . ?
C27 C29 1.503(8) . ?
C30 C31 1.454(9) . ?
C32 C33 1.515(10) . ?
C34 C35 1.545(8) . ?

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 145.87(4) . . ?
S3 Ag1 O1 109.44(12) . . ?
S1 Ag1 O1 104.62(12) . . ?
S3 Ag1 Ag2 51.80(3) . . ?
S1 Ag1 Ag2 107.18(3) . . ?
O1 Ag1 Ag2 127.90(11) . . ?
S3 Ag1 Ag3 112.08(3) . . ?
S1 Ag1 Ag3 53.46(3) . . ?
O1 Ag1 Ag3 113.75(12) . . ?
Ag2 Ag1 Ag3 60.387(14) . . ?
S3 Ag1 Ag6 114.58(3) . 3_666 ?
S1 Ag1 Ag6 51.27(3) . 3_666 ?
O1 Ag1 Ag6 106.43(11) . 3_666 ?
Ag2 Ag1 Ag6 125.660(18) . 3_666 ?
Ag3 Ag1 Ag6 100.283(17) . 3_666 ?
S3 Ag1 Ag5 50.59(3) . . ?
S1 Ag1 Ag5 119.66(3) . . ?
O1 Ag1 Ag5 102.20(12) . . ?
Ag2 Ag1 Ag5 96.540(17) . . ?
Ag3 Ag1 Ag5 144.017(19) . . ?
Ag6 Ag1 Ag5 69.634(16) 3_666 . ?
S3 Ag2 O3 104.85(17) . . ?
S3 Ag2 S2 150.83(4) . . ?
O3 Ag2 S2 104.20(17) . . ?
S3 Ag2 Ag6 118.28(3) . . ?
O3 Ag2 Ag6 106.36(14) . . ?
S2 Ag2 Ag6 54.55(3) . . ?
S3 Ag2 Ag1 52.23(3) . . ?
O3 Ag2 Ag1 117.52(14) . . ?
S2 Ag2 Ag1 110.36(3) . . ?
Ag6 Ag2 Ag1 136.11(2) . . ?
S3 Ag2 Ag3 112.63(3) . . ?
O3 Ag2 Ag3 108.06(15) . . ?
S2 Ag2 Ag3 54.60(3) . . ?
Ag6 Ag2 Ag3 106.134(19) . . ?
Ag1 Ag2 Ag3 60.503(14) . . ?
S3 Ag2 Ag4B 48.2(5) . 3_666 ?
O3 Ag2 Ag4B 109.6(6) . 3_666 ?
S2 Ag2 Ag4B 122.2(3) . 3_666 ?
Ag6 Ag2 Ag4B 71.4(4) . 3_666 ?
Ag1 Ag2 Ag4B 93.7(7) . 3_666 ?
Ag3 Ag2 Ag4B 141.2(6) . 3_666 ?
N4 Ag3 O5 84.06(16) . . ?
N4 Ag3 S1 124.52(12) . . ?
O5 Ag3 S1 94.31(12) . . ?
N4 Ag3 S2 104.50(12) . . ?
O5 Ag3 S2 108.65(11) . . ?
S1 Ag3 S2 127.78(4) . . ?
N4 Ag3 Ag2 94.47(11) . . ?
O5 Ag3 Ag2 158.51(11) . . ?
S1 Ag3 Ag2 103.99(3) . . ?
S2 Ag3 Ag2 50.89(3) . . ?
N4 Ag3 Ag1 102.37(12) . . ?
O5 Ag3 Ag1 142.16(11) . . ?
S1 Ag3 Ag1 51.14(3) . . ?
S2 Ag3 Ag1 105.68(3) . . ?
Ag2 Ag3 Ag1 59.111(13) . . ?
N4 Ag3 Ag4A 146.34(13) . . ?
O5 Ag3 Ag4A 64.39(13) . . ?
S1 Ag3 Ag4A 51.79(8) . . ?
S2 Ag3 Ag4A 96.87(8) . . ?
Ag2 Ag3 Ag4A 119.18(7) . . ?
Ag1 Ag3 Ag4A 96.37(7) . . ?
N4 Ag3 Ag4B 148.8(4) . . ?
O5 Ag3 Ag4B 68.7(7) . . ?
S1 Ag3 Ag4B 46.9(7) . . ?
S2 Ag3 Ag4B 98.7(3) . . ?
Ag2 Ag3 Ag4B 116.5(5) . . ?
Ag1 Ag3 Ag4B 91.0(8) . . ?
N2 Ag4A S1 119.4(2) . . ?
N2 Ag4A S3 110.01(18) . 3_666 ?
S1 Ag4A S3 112.63(13) . 3_666 ?
N2 Ag4A O6 89.2(2) . . ?
S1 Ag4A O6 126.09(16) . . ?
S3 Ag4A O6 95.46(17) 3_666 . ?
N2 Ag4A Ag3 145.95(19) . . ?
S1 Ag4A Ag3 51.75(7) . . ?
S3 Ag4A Ag3 102.72(12) 3_666 . ?
O6 Ag4A Ag3 78.42(13) . . ?
N2 Ag4A Ag5 126.19(19) . 3_666 ?
S1 Ag4A Ag5 114.26(12) . 3_666 ?
S3 Ag4A Ag5 47.73(8) 3_666 3_666 ?
O6 Ag4A Ag5 55.00(12) . 3_666 ?
Ag3 Ag4A Ag5 71.17(8) . 3_666 ?
N2 Ag4B S1 126.1(8) . . ?
N2 Ag4B S3 114.0(7) . 3_666 ?
S1 Ag4B S3 116.9(7) . 3_666 ?
N2 Ag4B Ag3 136.9(17) . . ?
S1 Ag4B Ag3 48.8(6) . . ?
S3 Ag4B Ag3 98.1(9) 3_666 . ?
N2 Ag4B Ag2 122.5(18) . 3_666 ?
S1 Ag4B Ag2 83.6(9) . 3_666 ?
S3 Ag4B Ag2 46.4(6) 3_666 3_666 ?
Ag3 Ag4B Ag2 100.4(4) . 3_666 ?
N1 Ag5 S3 129.87(14) . . ?
N1 Ag5 S2 118.01(14) . 3_666 ?
S3 Ag5 S2 111.90(4) . 3_666 ?
N1 Ag5 Ag1 126.20(14) . . ?
S3 Ag5 Ag1 49.19(3) . . ?
S2 Ag5 Ag1 88.32(3) 3_666 . ?
N1 Ag5 Ag4A 129.45(16) . 3_666 ?
S3 Ag5 Ag4A 49.00(6) . 3_666 ?
S2 Ag5 Ag4A 92.91(6) 3_666 3_666 ?
Ag1 Ag5 Ag4A 90.88(6) . 3_666 ?
N3 Ag6 S2 130.97(12) . . ?
N3 Ag6 S1 106.80(12) . 3_666 ?
S2 Ag6 S1 122.20(4) . 3_666 ?
N3 Ag6 Ag2 133.25(13) . . ?
S2 Ag6 Ag2 52.69(3) . . ?
S1 Ag6 Ag2 91.47(3) 3_666 . ?
N3 Ag6 Ag1 126.50(12) . 3_666 ?
S2 Ag6 Ag1 88.35(3) . 3_666 ?
S1 Ag6 Ag1 49.27(3) 3_666 3_666 ?
Ag2 Ag6 Ag1 98.217(18) . 3_666 ?
C4 S1 Ag1 107.85(18) . . ?
C4 S1 Ag4B 114.8(4) . . ?
Ag1 S1 Ag4B 136.9(4) . . ?
C4 S1 Ag6 104.00(19) . 3_666 ?
Ag1 S1 Ag6 79.46(4) . 3_666 ?
Ag4B S1 Ag6 95.6(12) . 3_666 ?
C4 S1 Ag3 110.30(19) . . ?
Ag1 S1 Ag3 75.39(4) . . ?
Ag4B S1 Ag3 84.3(12) . . ?
Ag6 S1 Ag3 142.20(5) 3_666 . ?
C4 S1 Ag4A 114.4(2) . . ?
Ag1 S1 Ag4A 135.09(10) . . ?
Ag6 S1 Ag4A 103.55(9) 3_666 . ?
Ag3 S1 Ag4A 76.46(9) . . ?
C27 S2 Ag2 109.62(18) . . ?
C27 S2 Ag5 113.38(18) . 3_666 ?
Ag2 S2 Ag5 137.00(5) . 3_666 ?
C27 S2 Ag6 108.50(17) . . ?
Ag2 S2 Ag6 72.76(4) . . ?
Ag5 S2 Ag6 92.96(4) 3_666 . ?
C27 S2 Ag3 102.87(17) . . ?
Ag2 S2 Ag3 74.51(4) . . ?
Ag5 S2 Ag3 96.12(4) 3_666 . ?
Ag6 S2 Ag3 140.49(5) . . ?
C1 S3 Ag2 108.59(19) . . ?
C1 S3 Ag1 114.20(18) . . ?
Ag2 S3 Ag1 75.97(4) . . ?
C1 S3 Ag5 111.34(19) . . ?
Ag2 S3 Ag5 139.14(5) . . ?
Ag1 S3 Ag5 80.22(4) . . ?
C1 S3 Ag4B 106.3(5) . 3_666 ?
Ag2 S3 Ag4B 85.4(11) . 3_666 ?
Ag1 S3 Ag4B 139.0(3) . 3_666 ?
Ag5 S3 Ag4B 91.5(13) . 3_666 ?
C1 S3 Ag4A 107.94(19) . 3_666 ?
Ag2 S3 Ag4A 92.59(10) . 3_666 ?
Ag1 S3 Ag4A 137.83(9) . 3_666 ?
Ag5 S3 Ag4A 83.27(10) . 3_666 ?
C31 O1 Ag1 97.7(4) . . ?
C32 O3 Ag2 98.4(5) . . ?
C34 O5 Ag3 119.7(4) . . ?
C34 O6 Ag4A 102.0(4) . . ?
C11 N1 C7 116.4(6) . . ?
C11 N1 Ag5 119.5(5) . . ?
C7 N1 Ag5 122.8(5) . . ?
C16 N2 C12 116.8(6) . . ?
C16 N2 Ag4B 128.8(15) . . ?
C12 N2 Ag4B 113.3(15) . . ?
C16 N2 Ag4A 119.7(5) . . ?
C12 N2 Ag4A 122.5(4) . . ?
C22 N3 C26 114.9(6) . . ?
C22 N3 Ag6 124.9(5) . . ?
C26 N3 Ag6 119.8(4) . . ?
C17 N4 C21 116.9(5) . . ?
C17 N4 Ag3 121.3(4) . . ?
C21 N4 Ag3 121.7(4) . . ?
C3 C1 C2 114.8(6) . . ?
C3 C1 S3 111.8(4) . . ?
C2 C1 S3 107.8(4) . . ?
C5 C4 C6 113.3(5) . . ?
C5 C4 S1 111.8(4) . . ?
C6 C4 S1 109.4(4) . . ?
N1 C7 C8 124.1(7) . . ?
C9 C8 C7 118.6(7) . . ?
C8 C9 C10 119.4(7) . . ?
C9 C10 C11 117.6(8) . . ?
N1 C11 C10 123.8(7) . . ?
N2 C12 C13 122.6(7) . . ?
C14 C13 C12 118.3(8) . . ?
C15 C14 C13 119.4(7) . . ?
C14 C15 C16 118.0(7) . . ?
N2 C16 C15 124.8(7) . . ?
N4 C17 C18 124.0(7) . . ?
C19 C18 C17 118.3(7) . . ?
C18 C19 C20 118.5(7) . . ?
C19 C20 C21 120.3(7) . . ?
N4 C21 C20 122.0(7) . . ?
N3 C22 C23 122.9(8) . . ?
C24 C23 C22 117.9(8) . . ?
C25 C24 C23 120.4(8) . . ?
C24 C25 C26 119.5(9) . . ?
N3 C26 C25 124.3(8) . . ?
C28 C27 C29 112.1(5) . . ?
C28 C27 S2 111.2(4) . . ?
C29 C27 S2 109.6(4) . . ?
F1 C30 F3 109.3(8) . . ?
F1 C30 F2 102.2(8) . . ?
F3 C30 F2 100.6(7) . . ?
F1 C30 C31 116.6(7) . . ?
F3 C30 C31 112.6(6) . . ?
F2 C30 C31 114.0(7) . . ?
O1 C31 O2 126.8(6) . . ?
O1 C31 C30 118.3(7) . . ?
O2 C31 C30 114.9(7) . . ?
O3 C32 O4 127.6(7) . . ?
O3 C32 C33 116.1(8) . . ?
O4 C32 C33 116.3(7) . . ?
F7B C33 F9B 108.2(13) . . ?
F8A C33 F7A 109.2(13) . . ?
F8A C33 F9A 109.0(13) . . ?
F7A C33 F9A 104.1(12) . . ?
F7B C33 F8B 102.6(13) . . ?
F9B C33 F8B 101.8(13) . . ?
F7B C33 C32 121.5(15) . . ?
F8A C33 C32 114.6(12) . . ?
F9B C33 C32 111.1(13) . . ?
F7A C33 C32 109.4(12) . . ?
F9A C33 C32 110.0(12) . . ?
F8B C33 C32 109.5(15) . . ?
O5 C34 O6 130.5(6) . . ?
O5 C34 C35 114.6(5) . . ?
O6 C34 C35 114.9(5) . . ?
F5 C35 F6 108.1(7) . . ?
F5 C35 F4 105.9(7) . . ?
F6 C35 F4 102.6(7) . . ?
F5 C35 C34 113.2(6) . . ?
F6 C35 C34 114.3(6) . . ?
F4 C35 C34 111.9(6) . . ?

_refine_diff_density_max         1.340
_refine_diff_density_min         -1.281
_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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1999535'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H86 Ag12 N14 O20 S6'
_chemical_formula_weight         2786.20

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      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                   22.4694(10)
_cell_length_b                   22.3474(8)
_cell_length_c                   17.3851(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.6030(10)
_cell_angle_gamma                90
_cell_volume                     8720.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8824
_cell_measurement_theta_min      2.9001
_cell_measurement_theta_max      25.0042

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_F_000             5408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.842
_shelx_estimated_absorpt_T_min   0.6370
_shelx_estimated_absorpt_T_max   0.7452
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   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 D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20719
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        23.255
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6105
_reflns_number_gt                4857
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+80.7517P] 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         6105
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 0.34148(2) 0.19193(2) 0.49085(3) 0.02847(14) Uani 1 1 d . . . . .
Ag2 Ag 0.29253(2) 0.26339(2) 0.36341(3) 0.03278(15) Uani 1 1 d . . . . .
Ag3 Ag 0.37024(2) 0.32619(2) 0.48445(3) 0.03902(16) Uani 1 1 d . . . . .
Ag4 Ag 0.32382(3) 0.33570(2) 0.68485(3) 0.03811(16) Uani 1 1 d . . . . .
Ag5 Ag 0.25148(3) 0.41848(2) 0.52347(3) 0.03878(16) Uani 1 1 d . . . . .
Ag6 Ag 0.31690(3) 0.16692(3) 0.65922(3) 0.04244(17) Uani 1 1 d . . . . .
S1 S 0.37057(8) 0.25667(7) 0.60045(10) 0.0309(4) Uani 1 1 d . . . . .
S2 S 0.28256(8) 0.15528(7) 0.37579(10) 0.0293(4) Uani 1 1 d . . . . .
S3 S 0.28315(8) 0.36772(7) 0.40205(10) 0.0294(4) Uani 1 1 d . . . . .
O1 O 0.3688(2) 0.0843(2) 0.5446(3) 0.0449(13) Uani 1 1 d . . . . .
O2 O 0.4507(3) 0.0372(2) 0.5214(3) 0.0636(17) Uani 1 1 d . . . . .
O3 O 0.4326(2) 0.1225(2) 0.4677(3) 0.0562(15) Uani 1 1 d . . . . .
O4 O 0.3519(2) 0.4350(2) 0.6041(3) 0.0457(13) Uani 1 1 d . . . . .
O5 O 0.4208(2) 0.5022(2) 0.5956(3) 0.0494(14) Uani 1 1 d . . . . .
O6 O 0.4156(2) 0.4300(2) 0.5138(3) 0.0536(15) Uani 1 1 d . . . . .
O7 O 0.2034(3) 0.2565(2) 0.2178(3) 0.0515(14) Uani 1 1 d . . . . .
O8 O 0.2590(3) 0.2345(2) 0.1236(3) 0.0656(18) Uani 1 1 d . . . . .
O9 O 0.2972(3) 0.2788(3) 0.2225(3) 0.0651(17) Uani 1 1 d . . . . .
O101 O 0.5462(3) 0.0789(3) 0.3990(4) 0.084(2) Uiso 1 1 d . . . . .
N1 N 0.3705(3) 0.3820(2) 0.7864(3) 0.0330(14) Uani 1 1 d . . . . .
N2 N 0.2376(3) 0.5191(3) 0.5297(3) 0.0391(15) Uani 1 1 d . . . . .
N3 N 0.3656(3) 0.1068(3) 0.7470(3) 0.0426(16) Uani 1 1 d . . . . .
N4 N 0.4623(3) 0.3135(3) 0.4260(3) 0.0373(15) Uani 1 1 d . . . . .
N5 N 0.2527(3) 0.2557(2) 0.1877(4) 0.0393(16) Uani 1 1 d . . . . .
N6 N 0.4177(3) 0.0813(3) 0.5115(4) 0.0414(16) Uani 1 1 d . . . . .
N7 N 0.3964(3) 0.4555(3) 0.5709(3) 0.0342(15) Uani 1 1 d . . . . .
C1 C 0.4504(4) 0.2481(4) 0.6293(7) 0.083(4) Uani 1 1 d . . . . .
H1 H 0.4428 0.2450 0.6854 0.100 Uiso 1 1 calc R U . A 1
C2 C 0.4810(3) 0.3057(4) 0.6377(5) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.4828 0.3249 0.5871 0.075 Uiso 1 1 calc R U . . .
H2AB H 0.5216 0.2993 0.6593 0.075 Uiso 1 1 calc R U . . .
H2AC H 0.4592 0.3315 0.6722 0.075 Uiso 1 1 calc R U . . .
C3A C 0.4750(6) 0.1944(7) 0.6266(19) 0.085(9) Uani 0.72(4) 1 d . . P B 1
H3A1 H 0.4863 0.1860 0.5739 0.128 Uiso 0.72(4) 1 calc R U P B 1
H3A2 H 0.4464 0.1643 0.6426 0.128 Uiso 0.72(4) 1 calc R U P B 1
H3A3 H 0.5106 0.1932 0.6614 0.128 Uiso 0.72(4) 1 calc R U P B 1
C3B C 0.4664(12) 0.2002(12) 0.680(2) 0.021(9) Uiso 0.28(4) 1 d . . P B 2
H3B1 H 0.5092 0.1924 0.6775 0.031 Uiso 0.28(4) 1 calc R U P B 2
H3B2 H 0.4441 0.1642 0.6636 0.031 Uiso 0.28(4) 1 calc R U P B 2
H3B3 H 0.4568 0.2109 0.7323 0.031 Uiso 0.28(4) 1 calc R U P B 2
C4 C 0.4120(3) 0.4238(3) 0.7763(4) 0.0347(17) Uani 1 1 d . . . . .
H4 H 0.4208 0.4344 0.7251 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4423(3) 0.4521(3) 0.8357(4) 0.0354(18) Uani 1 1 d . . . . .
H5 H 0.4719 0.4811 0.8257 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4295(3) 0.4382(4) 0.9099(5) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.4497 0.4575 0.9522 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3868(4) 0.3958(4) 0.9217(4) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.3770 0.3850 0.9724 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3582(3) 0.3688(3) 0.8586(4) 0.0427(19) Uani 1 1 d . . . . .
H8 H 0.3285 0.3396 0.8672 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3342(3) 0.1157(3) 0.3125(4) 0.0412(19) Uani 1 1 d . . . . .
H9 H 0.3558 0.0844 0.3440 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2985(4) 0.0854(5) 0.2510(6) 0.101(4) Uani 1 1 d . . . . .
H10A H 0.2757 0.1151 0.2206 0.152 Uiso 1 1 calc R U . . .
H10B H 0.2711 0.0571 0.2739 0.152 Uiso 1 1 calc R U . . .
H10C H 0.3251 0.0637 0.2175 0.152 Uiso 1 1 calc R U . . .
C11 C 0.3800(4) 0.1566(5) 0.2802(6) 0.084(3) Uani 1 1 d . . . . .
H11A H 0.4071 0.1332 0.2494 0.126 Uiso 1 1 calc R U . . .
H11B H 0.4027 0.1762 0.3226 0.126 Uiso 1 1 calc R U . . .
H11C H 0.3600 0.1870 0.2477 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4811(4) 0.2585(4) 0.4100(5) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.4554 0.2258 0.4192 0.070 Uiso 1 1 calc R U . . .
C13 C 0.5363(5) 0.2465(4) 0.3807(6) 0.084(4) Uani 1 1 d . . . . .
H13 H 0.5487 0.2064 0.3730 0.100 Uiso 1 1 calc R U . . .
C14 C 0.5726(4) 0.2936(4) 0.3631(6) 0.080(3) Uani 1 1 d . . . . .
H14 H 0.6098 0.2870 0.3407 0.097 Uiso 1 1 calc R U . . .
C15 C 0.5536(4) 0.3503(4) 0.3786(5) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.5776 0.3838 0.3672 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4993(3) 0.3583(3) 0.4108(4) 0.0385(19) Uani 1 1 d . . . . .
H16 H 0.4875 0.3980 0.4228 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3716(3) 0.1217(4) 0.8209(5) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.3528 0.1571 0.8379 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4045(4) 0.0875(5) 0.8744(5) 0.072(3) Uani 1 1 d . . . . .
H18 H 0.4089 0.0998 0.9267 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4307(4) 0.0355(6) 0.8504(7) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.4527 0.0109 0.8860 0.096 Uiso 1 1 calc R U . . .
C20 C 0.4246(4) 0.0201(4) 0.7754(7) 0.071(3) Uani 1 1 d . . . . .
H20 H 0.4426 -0.0155 0.7575 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3920(4) 0.0563(4) 0.7248(5) 0.059(2) Uani 1 1 d . . . . .
H21 H 0.3882 0.0449 0.6722 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2007(4) 0.5472(3) 0.4793(4) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.1752 0.5235 0.4467 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1973(4) 0.6078(3) 0.4719(5) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.1708 0.6255 0.4343 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2330(4) 0.6428(3) 0.5198(5) 0.049(2) Uani 1 1 d . . . . .
H24 H 0.2319 0.6851 0.5158 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2704(3) 0.6150(3) 0.5735(5) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.2950 0.6380 0.6081 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2718(3) 0.5535(3) 0.5766(4) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.2981 0.5347 0.6136 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2869(4) 0.4729(4) 0.3232(6) 0.075(3) Uiso 1 1 d . . . . .
H27A H 0.3080 0.4979 0.2869 0.112 Uiso 1 1 calc R U . . .
H27B H 0.2863 0.4932 0.3731 0.112 Uiso 1 1 calc R U . . .
H27C H 0.2459 0.4662 0.3033 0.112 Uiso 1 1 calc R U . . .
C28 C 0.3643(4) 0.3986(4) 0.2924(5) 0.056(2) Uani 1 1 d . . . . .
H28A H 0.3504 0.3715 0.2510 0.084 Uiso 1 1 calc R U . . .
H28B H 0.3918 0.3772 0.3280 0.084 Uiso 1 1 calc R U . . .
H28C H 0.3848 0.4328 0.2704 0.084 Uiso 1 1 calc R U . . .
C29 C 0.3157(5) 0.4188(4) 0.3320(7) 0.105(5) Uani 1 1 d . . . . .
H29 H 0.3429 0.4360 0.3734 0.126 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 2.4572(17) . ?
Ag1 S2 2.4869(17) . ?
Ag1 Ag2 2.9066(7) . ?
Ag1 Ag6 3.0548(8) . ?
Ag1 Ag3 3.0724(7) . ?
Ag1 Ag5 3.2349(7) 7_556 ?
Ag2 S2 2.4370(17) . ?
Ag2 S3 2.4381(17) . ?
Ag2 O9 2.481(5) . ?
Ag2 Ag6 2.9220(8) 7_556 ?
Ag2 Ag3 3.0187(8) . ?
Ag3 N4 2.362(6) . ?
Ag3 S1 2.5454(19) . ?
Ag3 S3 2.5472(18) . ?
Ag3 O6 2.576(5) . ?
Ag4 N1 2.262(5) . ?
Ag4 S1 2.5526(18) . ?
Ag4 S2 2.5762(18) 7_556 ?
Ag5 N2 2.273(6) . ?
Ag5 S3 2.5270(18) . ?
Ag5 S2 2.5475(18) 7_556 ?
Ag5 Ag1 3.2348(7) 7_556 ?
Ag6 N3 2.275(6) . ?
Ag6 S3 2.5633(18) 7_556 ?
Ag6 S1 2.5755(19) . ?
Ag6 Ag2 2.9220(8) 7_556 ?
S1 C1 1.851(8) . ?
S2 C9 1.860(7) . ?
S2 Ag5 2.5475(18) 7_556 ?
S2 Ag4 2.5762(18) 7_556 ?
S3 C29 1.843(8) . ?
S3 Ag6 2.5633(18) 7_556 ?
O1 N6 1.266(8) . ?
O2 N6 1.242(7) . ?
O3 N6 1.248(8) . ?
O4 N7 1.263(7) . ?
O5 N7 1.246(7) . ?
O6 N7 1.239(7) . ?
O7 N5 1.247(8) . ?
O8 N5 1.226(8) . ?
O9 N5 1.254(8) . ?
N1 C8 1.331(9) . ?
N1 C4 1.336(9) . ?
N2 C22 1.337(9) . ?
N2 C26 1.338(9) . ?
N3 C17 1.329(10) . ?
N3 C21 1.341(10) . ?
N4 C12 1.334(9) . ?
N4 C16 1.335(8) . ?
C1 C3A 1.321(15) . ?
C1 C3B 1.42(2) . ?
C1 C2 1.464(10) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4 C5 1.366(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.473(11) . ?
C9 C11 1.502(11) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.391(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.350(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.361(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.378(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?

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 158.56(6) . . ?
S1 Ag1 Ag2 110.22(4) . . ?
S2 Ag1 Ag2 53.03(4) . . ?
S1 Ag1 Ag6 54.41(5) . . ?
S2 Ag1 Ag6 126.71(5) . . ?
Ag2 Ag1 Ag6 138.79(2) . . ?
S1 Ag1 Ag3 53.42(4) . . ?
S2 Ag1 Ag3 113.43(4) . . ?
Ag2 Ag1 Ag3 60.573(17) . . ?
Ag6 Ag1 Ag3 105.12(2) . . ?
S1 Ag1 Ag5 131.07(5) . 7_556 ?
S2 Ag1 Ag5 50.85(4) . 7_556 ?
Ag2 Ag1 Ag5 98.04(2) . 7_556 ?
Ag6 Ag1 Ag5 77.884(19) . 7_556 ?
Ag3 Ag1 Ag5 151.43(2) . 7_556 ?
S2 Ag2 S3 156.11(6) . . ?
S2 Ag2 O9 103.47(15) . . ?
S3 Ag2 O9 98.48(15) . . ?
S2 Ag2 Ag1 54.62(4) . . ?
S3 Ag2 Ag1 110.48(5) . . ?
O9 Ag2 Ag1 142.91(16) . . ?
S2 Ag2 Ag6 117.39(5) . 7_556 ?
S3 Ag2 Ag6 56.27(4) . 7_556 ?
O9 Ag2 Ag6 82.29(16) . 7_556 ?
Ag1 Ag2 Ag6 133.03(3) . 7_556 ?
S2 Ag2 Ag3 116.87(4) . . ?
S3 Ag2 Ag3 54.40(4) . . ?
O9 Ag2 Ag3 125.11(13) . . ?
Ag1 Ag2 Ag3 62.432(18) . . ?
Ag6 Ag2 Ag3 107.62(2) 7_556 . ?
N4 Ag3 S1 107.25(15) . . ?
N4 Ag3 S3 117.84(15) . . ?
S1 Ag3 S3 129.98(6) . . ?
N4 Ag3 O6 81.17(19) . . ?
S1 Ag3 O6 113.95(13) . . ?
S3 Ag3 O6 94.03(13) . . ?
N4 Ag3 Ag2 97.73(14) . . ?
S1 Ag3 Ag2 104.44(4) . . ?
S3 Ag3 Ag2 51.10(4) . . ?
O6 Ag3 Ag2 140.17(13) . . ?
N4 Ag3 Ag1 95.07(14) . . ?
S1 Ag3 Ag1 50.82(4) . . ?
S3 Ag3 Ag1 102.64(4) . . ?
O6 Ag3 Ag1 162.64(13) . . ?
Ag2 Ag3 Ag1 56.995(16) . . ?
N1 Ag4 S1 125.22(15) . . ?
N1 Ag4 S2 132.23(15) . 7_556 ?
S1 Ag4 S2 102.55(6) . 7_556 ?
N2 Ag5 S3 121.90(16) . . ?
N2 Ag5 S2 124.12(16) . 7_556 ?
S3 Ag5 S2 112.87(6) . 7_556 ?
N2 Ag5 Ag1 131.97(15) . 7_556 ?
S3 Ag5 Ag1 78.39(4) . 7_556 ?
S2 Ag5 Ag1 49.20(4) 7_556 7_556 ?
N3 Ag6 S3 119.08(17) . 7_556 ?
N3 Ag6 S1 120.43(16) . . ?
S3 Ag6 S1 119.21(6) 7_556 . ?
N3 Ag6 Ag2 141.33(16) . 7_556 ?
S3 Ag6 Ag2 52.28(4) 7_556 7_556 ?
S1 Ag6 Ag2 86.44(4) . 7_556 ?
N3 Ag6 Ag1 130.41(16) . . ?
S3 Ag6 Ag1 81.39(4) 7_556 . ?
S1 Ag6 Ag1 50.89(4) . . ?
Ag2 Ag6 Ag1 87.78(2) 7_556 . ?
C1 S1 Ag1 111.7(4) . . ?
C1 S1 Ag3 104.2(4) . . ?
Ag1 S1 Ag3 75.76(5) . . ?
C1 S1 Ag4 109.6(3) . . ?
Ag1 S1 Ag4 138.69(7) . . ?
Ag3 S1 Ag4 92.67(6) . . ?
C1 S1 Ag6 106.1(3) . . ?
Ag1 S1 Ag6 74.70(5) . . ?
Ag3 S1 Ag6 143.61(7) . . ?
Ag4 S1 Ag6 95.65(6) . . ?
C9 S2 Ag2 110.9(3) . . ?
C9 S2 Ag1 108.0(2) . . ?
Ag2 S2 Ag1 72.35(5) . . ?
C9 S2 Ag5 108.3(3) . 7_556 ?
Ag2 S2 Ag5 137.21(7) . 7_556 ?
Ag1 S2 Ag5 79.95(5) . 7_556 ?
C9 S2 Ag4 112.8(2) . 7_556 ?
Ag2 S2 Ag4 88.49(6) . 7_556 ?
Ag1 S2 Ag4 138.90(7) . 7_556 ?
Ag5 S2 Ag4 91.72(6) 7_556 7_556 ?
C29 S3 Ag2 111.6(3) . . ?
C29 S3 Ag5 114.2(3) . . ?
Ag2 S3 Ag5 133.67(7) . . ?
C29 S3 Ag3 106.2(4) . . ?
Ag2 S3 Ag3 74.50(5) . . ?
Ag5 S3 Ag3 86.10(6) . . ?
C29 S3 Ag6 106.2(5) . 7_556 ?
Ag2 S3 Ag6 71.45(5) . 7_556 ?
Ag5 S3 Ag6 101.99(6) . 7_556 ?
Ag3 S3 Ag6 139.51(7) . 7_556 ?
N7 O6 Ag3 115.0(4) . . ?
N5 O9 Ag2 110.5(4) . . ?
C8 N1 C4 117.1(6) . . ?
C8 N1 Ag4 121.7(5) . . ?
C4 N1 Ag4 121.3(5) . . ?
C22 N2 C26 116.8(6) . . ?
C22 N2 Ag5 121.1(5) . . ?
C26 N2 Ag5 121.5(5) . . ?
C17 N3 C21 117.4(7) . . ?
C17 N3 Ag6 121.7(5) . . ?
C21 N3 Ag6 120.7(5) . . ?
C12 N4 C16 116.3(7) . . ?
C12 N4 Ag3 119.5(5) . . ?
C16 N4 Ag3 124.1(5) . . ?
O8 N5 O7 121.9(7) . . ?
O8 N5 O9 118.4(7) . . ?
O7 N5 O9 119.7(7) . . ?
O2 N6 O3 119.7(7) . . ?
O2 N6 O1 120.2(7) . . ?
O3 N6 O1 120.0(6) . . ?
O6 N7 O5 119.8(6) . . ?
O6 N7 O4 120.8(6) . . ?
O5 N7 O4 119.4(6) . . ?
C3A C1 C2 127.3(9) . . ?
C3B C1 C2 119.9(13) . . ?
C3A C1 S1 119.1(8) . . ?
C3B C1 S1 117.4(12) . . ?
C2 C1 S1 112.4(6) . . ?
C3A C1 H1 93.6 . . ?
C2 C1 H1 93.6 . . ?
S1 C1 H1 93.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
C1 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1 C3B H3B1 109.5 . . ?
C1 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C1 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N1 C4 C5 123.5(7) . . ?
N1 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 118.4(7) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 119.1(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C7 122.8(7) . . ?
N1 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C11 111.6(8) . . ?
C10 C9 S2 108.3(6) . . ?
C11 C9 S2 112.8(6) . . ?
C10 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
S2 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 123.5(8) . . ?
N4 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 118.1(8) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N4 C16 C15 123.6(7) . . ?
N4 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N3 C17 C18 122.5(9) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.9(10) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 118.9(9) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.5(10) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N3 C21 C20 122.7(9) . . ?
N3 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N2 C22 C23 124.1(7) . . ?
N2 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 118.7(7) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C25 118.5(7) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N2 C26 C25 122.6(7) . . ?
N2 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C28 127.2(8) . . ?
C27 C29 S3 114.8(7) . . ?
C28 C29 S3 118.0(6) . . ?
C27 C29 H29 90.6 . . ?
C28 C29 H29 90.6 . . ?
S3 C29 H29 90.6 . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1999538'
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H260 Ag50 B4 F16 N16 O6 S33'
_chemical_formula_weight         9350.58

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.8642(16)
_cell_length_b                   22.8925(18)
_cell_length_c                   27.241(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.205(2)
_cell_angle_gamma                90
_cell_volume                     12991.0(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9764
_cell_measurement_theta_min      2.9539
_cell_measurement_theta_max      28.2949

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_F_000             8892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    3.987
_shelx_estimated_absorpt_T_min   0.0550
_shelx_estimated_absorpt_T_max   0.0962
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.0550
_exptl_absorpt_correction_T_max  0.0962
_exptl_absorpt_process_details   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 D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76939
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18604
_reflns_number_gt                15089
_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       'Apex2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+148.9368P] 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         18604
_refine_ls_number_parameters     1366
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.131
_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 0.33456(3) 0.49825(3) 0.51094(2) 0.02882(14) Uani 1 1 d . . . . .
Ag2 Ag 0.72798(3) 0.63872(3) 0.50626(3) 0.04831(19) Uani 1 1 d . . . . .
Ag3 Ag 0.65920(4) 0.50415(3) 0.67354(3) 0.04790(19) Uani 1 1 d . . . . .
Ag4 Ag 0.65029(4) 0.64248(3) 0.62932(3) 0.04989(19) Uani 1 1 d . . . . .
Ag5 Ag 0.61623(4) 0.35134(3) 0.64728(3) 0.05022(19) Uani 1 1 d . . . . .
Ag6 Ag 0.28366(3) 0.64161(4) 0.53121(3) 0.0526(2) Uani 1 1 d . . . . .
Ag7 Ag 0.58990(4) 0.73476(3) 0.52347(3) 0.0524(2) Uani 1 1 d . . . . .
Ag8 Ag 0.56351(4) 0.74500(3) 0.40777(3) 0.0532(2) Uani 1 1 d . . . . .
Ag9 Ag 0.43387(4) 0.73652(3) 0.53668(3) 0.0512(2) Uani 1 1 d . . . . .
Ag10 Ag 0.29899(3) 0.41065(4) 0.60875(3) 0.0534(2) Uani 1 1 d . . . . .
Ag11 Ag 0.38932(4) 0.64567(4) 0.64268(3) 0.0523(2) Uani 1 1 d . . . . .
Ag12 Ag 0.45994(4) 0.35336(3) 0.66185(3) 0.0515(2) Uani 1 1 d . . . . .
Ag13 Ag 0.59661(4) 0.24874(3) 0.57043(3) 0.0570(2) Uani 1 1 d . . . . .
Ag14 Ag 0.39860(4) 0.50009(4) 0.69060(3) 0.0575(2) Uani 1 1 d . . . . .
Ag15 Ag 0.52680(4) 0.66161(4) 0.68815(3) 0.0597(2) Uani 1 1 d . . . . .
Ag16 Ag 0.22838(4) 0.52976(4) 0.57873(3) 0.0627(2) Uani 1 1 d . . . . .
Ag17 Ag 0.53071(4) 0.53412(4) 0.73054(3) 0.0630(2) Uani 1 1 d . . . . .
Ag18 Ag 0.50902(3) 0.35539(3) 0.54580(2) 0.03020(14) Uani 1 1 d . . . . .
Ag19 Ag 0.51870(3) 0.55560(3) 0.62049(2) 0.03037(14) Uani 1 1 d . . . . .
Ag20 Ag 0.43564(3) 0.45407(3) 0.58731(2) 0.03101(15) Uani 1 1 d . . . . .
Ag21 Ag 0.41216(3) 0.40209(3) 0.46784(2) 0.03130(15) Uani 1 1 d . . . . .
Ag22 Ag 0.59662(3) 0.45825(3) 0.57679(2) 0.03063(14) Uani 1 1 d . . . . .
Ag23 Ag 0.42474(3) 0.59844(3) 0.54066(2) 0.03125(15) Uani 1 1 d . . . . .
Ag24 Ag 0.19988(3) 0.47000(3) 0.46649(3) 0.04535(18) Uani 1 1 d . . . . .
Ag25 Ag 0.25813(3) 0.57866(3) 0.42216(3) 0.04629(18) Uani 1 1 d . . . . .
S1 S 0.5000 0.5000 0.5000 0.0177(5) Uani 1 2 d S . P . .
S2 S 0.62381(9) 0.35631(9) 0.54111(8) 0.0291(4) Uani 1 1 d . . . . .
S3 S 0.51577(9) 0.65519(9) 0.59085(8) 0.0305(5) Uani 1 1 d . . . . .
S4 S 0.31425(9) 0.46122(9) 0.42863(7) 0.0275(4) Uani 1 1 d . . . . .
S5 S 0.35004(9) 0.53606(9) 0.59335(7) 0.0301(4) Uani 1 1 d . . . . .
S6 S 0.39444(9) 0.35385(9) 0.55294(8) 0.0302(4) Uani 1 1 d . . . . .
S7 S 0.52969(10) 0.45841(9) 0.65495(8) 0.0324(5) Uani 1 1 d . . . . .
S8 S 0.71246(11) 0.41022(10) 0.66303(8) 0.0384(5) Uani 1 1 d . . . . .
S9 S 0.20516(10) 0.41427(10) 0.55065(8) 0.0379(5) Uani 1 1 d . . . . .
S10 S 0.34112(10) 0.71319(10) 0.58321(9) 0.0390(5) Uani 1 1 d . . . . .
S11 S 0.36120(11) 0.39974(11) 0.68637(9) 0.0434(6) Uani 1 1 d . . . . .
S12 S 0.63236(10) 0.59857(10) 0.70947(8) 0.0398(5) Uani 1 1 d . . . . .
S13 S 0.19430(10) 0.58240(10) 0.49553(9) 0.0395(5) Uani 1 1 d . . . . .
S14 S 0.69089(11) 0.70744(10) 0.56699(9) 0.0410(5) Uani 1 1 d . . . . .
S15 S 0.50286(11) 0.79322(10) 0.48488(9) 0.0421(6) Uani 1 1 d . . . . .
S16 S 0.42418(11) 0.59898(12) 0.71953(9) 0.0454(6) Uani 1 1 d . . . . .
S17 S 0.53687(11) 0.27366(11) 0.65322(10) 0.0462(6) Uani 1 1 d . . . . .
F1 F 1.0241(5) 0.8321(5) 0.3694(5) 0.162(5) Uani 1 1 d . . . . .
F2 F 1.0333(5) 0.7862(7) 0.4414(4) 0.185(6) Uani 1 1 d . . . . .
F3 F 0.9955(8) 0.7441(7) 0.3804(6) 0.206(6) Uani 1 1 d . . . . .
F4 F 0.9364(4) 0.8091(5) 0.4104(4) 0.137(4) Uani 1 1 d . . . . .
N1 N 0.5456(5) 0.4829(6) 0.8009(3) 0.077(3) Uani 1 1 d . U . . .
N2 N 0.1755(4) 0.5540(4) 0.6469(3) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.1255(3) 0.4496(3) 0.4036(3) 0.0433(19) Uani 1 1 d . . . . .
N4 N 0.6509(5) 0.7989(4) 0.3933(3) 0.059(2) Uani 1 1 d . U . . .
N5 N 0.5254(4) 0.7554(4) 0.7156(3) 0.051(2) Uani 1 1 d . . . . .
N6 N 0.6942(4) 0.2046(4) 0.5790(3) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.0691(7) 0.7440(6) 0.6317(6) 0.102(4) Uani 1 1 d . . . . .
N8 N 0.8029(12) 0.4804(7) 0.8813(11) 0.211(12) Uani 1 1 d . . . . .
C1 C 0.7964(6) 0.3282(6) 0.7008(6) 0.094(5) Uani 1 1 d . . . . .
H1A H 0.8286 0.3160 0.7263 0.141 Uiso 1 1 calc R U . . .
H1AB H 0.8158 0.3287 0.6689 0.141 Uiso 1 1 calc R U . . .
H1AC H 0.7604 0.3006 0.6996 0.141 Uiso 1 1 calc R U . . .
C2 C 0.8266(6) 0.4317(6) 0.7131(5) 0.082(4) Uani 1 1 d . . . . .
H2A H 0.8599 0.4202 0.7380 0.124 Uiso 1 1 calc R U . . .
H2AB H 0.8104 0.4706 0.7209 0.124 Uiso 1 1 calc R U . . .
H2AC H 0.8448 0.4326 0.6807 0.124 Uiso 1 1 calc R U . . .
C3 C 0.7379(8) 0.3898(8) 0.7606(5) 0.106(5) Uani 1 1 d . . . . .
H3A H 0.7692 0.3843 0.7884 0.159 Uiso 1 1 calc R U . . .
H3AB H 0.7060 0.3584 0.7604 0.159 Uiso 1 1 calc R U . . .
H3AC H 0.7164 0.4275 0.7638 0.159 Uiso 1 1 calc R U . . .
C4 C 0.7475(5) 0.7653(4) 0.5896(4) 0.058(3) Uani 1 1 d . . . . .
C5 C 0.8027(6) 0.7363(6) 0.6168(6) 0.102(5) Uani 1 1 d . . . . .
H5A H 0.8387 0.7637 0.6207 0.152 Uiso 1 1 calc R U . . .
H5AB H 0.8159 0.7020 0.5984 0.152 Uiso 1 1 calc R U . . .
H5AC H 0.7898 0.7241 0.6493 0.152 Uiso 1 1 calc R U . . .
C6 C 0.7686(7) 0.7991(5) 0.5462(5) 0.091(5) Uani 1 1 d . . . . .
H6A H 0.7984 0.8300 0.5576 0.136 Uiso 1 1 calc R U . . .
H6AB H 0.7310 0.8166 0.5287 0.136 Uiso 1 1 calc R U . . .
H6AC H 0.7902 0.7728 0.5240 0.136 Uiso 1 1 calc R U . . .
C7 C 0.7101(7) 0.8065(6) 0.6213(6) 0.096(5) Uani 1 1 d . . . . .
H7A H 0.7372 0.8399 0.6312 0.144 Uiso 1 1 calc R U . . .
H7AB H 0.6972 0.7857 0.6506 0.144 Uiso 1 1 calc R U . . .
H7AC H 0.6717 0.8204 0.6024 0.144 Uiso 1 1 calc R U . . .
C8 C 0.5092(5) 0.8708(4) 0.5046(4) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.4501(8) 0.9004(6) 0.4881(8) 0.134(8) Uani 1 1 d . . . . .
H9A H 0.4509 0.9407 0.5004 0.202 Uiso 1 1 calc R U . . .
H9AB H 0.4133 0.8798 0.5007 0.202 Uiso 1 1 calc R U . . .
H9AC H 0.4463 0.9008 0.4521 0.202 Uiso 1 1 calc R U . . .
C10 C 0.5228(9) 0.8729(6) 0.5586(5) 0.102(5) Uani 1 1 d . . . . .
H10A H 0.5232 0.9137 0.5697 0.153 Uiso 1 1 calc R U . . .
H10B H 0.5647 0.8551 0.5669 0.153 Uiso 1 1 calc R U . . .
H10C H 0.4894 0.8514 0.5750 0.153 Uiso 1 1 calc R U . . .
C11 C 0.5660(9) 0.8968(6) 0.4795(7) 0.121(7) Uani 1 1 d . . . . .
H11A H 0.5710 0.9380 0.4888 0.182 Uiso 1 1 calc R U . . .
H11B H 0.5585 0.8938 0.4438 0.182 Uiso 1 1 calc R U . . .
H11C H 0.6051 0.8754 0.4898 0.182 Uiso 1 1 calc R U . . .
C12 C 0.2976(5) 0.7766(4) 0.6069(4) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.2430(5) 0.7543(5) 0.6361(5) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.2193 0.7875 0.6488 0.104 Uiso 1 1 calc R U . . .
H13B H 0.2604 0.7306 0.6637 0.104 Uiso 1 1 calc R U . . .
H13C H 0.2141 0.7304 0.6149 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2724(6) 0.8127(5) 0.5628(5) 0.078(4) Uani 1 1 d . . . . .
H14A H 0.2449 0.8442 0.5740 0.116 Uiso 1 1 calc R U . . .
H14B H 0.2474 0.7875 0.5397 0.116 Uiso 1 1 calc R U . . .
H14C H 0.3086 0.8296 0.5463 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3447(5) 0.8116(5) 0.6405(5) 0.072(4) Uani 1 1 d . . . . .
H15A H 0.3238 0.8475 0.6511 0.108 Uiso 1 1 calc R U . . .
H15B H 0.3826 0.8217 0.6226 0.108 Uiso 1 1 calc R U . . .
H15C H 0.3578 0.7880 0.6694 0.108 Uiso 1 1 calc R U . . .
C16 C 0.7725(5) 0.3884(5) 0.7125(4) 0.061(3) Uani 1 1 d . . . . .
C17 C 0.1175(4) 0.6249(4) 0.4874(4) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.0679(4) 0.5897(5) 0.5146(4) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.0269 0.6106 0.5131 0.088 Uiso 1 1 calc R U . . .
H18B H 0.0831 0.5845 0.5490 0.088 Uiso 1 1 calc R U . . .
H18C H 0.0620 0.5513 0.4989 0.088 Uiso 1 1 calc R U . . .
C19 C 0.0996(5) 0.6289(5) 0.4332(4) 0.052(3) Uani 1 1 d . . . . .
H19A H 0.0592 0.6503 0.4280 0.078 Uiso 1 1 calc R U . . .
H19B H 0.0945 0.5894 0.4195 0.078 Uiso 1 1 calc R U . . .
H19C H 0.1336 0.6494 0.4167 0.078 Uiso 1 1 calc R U . . .
C20 C 0.1269(5) 0.6839(4) 0.5112(4) 0.057(3) Uani 1 1 d . . . . .
H20A H 0.0882 0.7076 0.5048 0.085 Uiso 1 1 calc R U . . .
H20B H 0.1636 0.7036 0.4974 0.085 Uiso 1 1 calc R U . . .
H20C H 0.1351 0.6790 0.5467 0.085 Uiso 1 1 calc R U . . .
C21 C 0.1326(4) 0.3734(5) 0.5698(4) 0.049(2) Uani 1 1 d . . . . .
C22 C 0.1083(5) 0.3360(5) 0.5271(4) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.0693 0.3155 0.5357 0.086 Uiso 1 1 calc R U . . .
H22B H 0.1412 0.3074 0.5194 0.086 Uiso 1 1 calc R U . . .
H22C H 0.0986 0.3608 0.4983 0.086 Uiso 1 1 calc R U . . .
C23 C 0.1499(6) 0.3394(6) 0.6147(4) 0.083(4) Uani 1 1 d . . . . .
H23A H 0.1116 0.3198 0.6259 0.124 Uiso 1 1 calc R U . . .
H23B H 0.1672 0.3657 0.6405 0.124 Uiso 1 1 calc R U . . .
H23C H 0.1823 0.3102 0.6075 0.124 Uiso 1 1 calc R U . . .
C24 C 0.0831(5) 0.4201(6) 0.5796(5) 0.078(4) Uani 1 1 d . . . . .
H24A H 0.0453 0.4018 0.5929 0.117 Uiso 1 1 calc R U . . .
H24B H 0.0703 0.4402 0.5488 0.117 Uiso 1 1 calc R U . . .
H24C H 0.1016 0.4484 0.6033 0.117 Uiso 1 1 calc R U . . .
C25 C 0.3249(5) 0.3647(5) 0.7394(4) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.3100(7) 0.3011(6) 0.7256(5) 0.087(4) Uani 1 1 d . . . . .
H26A H 0.2912 0.2814 0.7532 0.131 Uiso 1 1 calc R U . . .
H26B H 0.3497 0.2812 0.7177 0.131 Uiso 1 1 calc R U . . .
H26C H 0.2795 0.3001 0.6968 0.131 Uiso 1 1 calc R U . . .
C27 C 0.3745(6) 0.3691(8) 0.7824(4) 0.098(5) Uani 1 1 d . . . . .
H27A H 0.3544 0.3589 0.8129 0.147 Uiso 1 1 calc R U . . .
H27B H 0.3909 0.4092 0.7847 0.147 Uiso 1 1 calc R U . . .
H27C H 0.4099 0.3422 0.7772 0.147 Uiso 1 1 calc R U . . .
C28 C 0.2641(6) 0.3973(7) 0.7498(5) 0.090(5) Uani 1 1 d . . . . .
H28A H 0.2421 0.3770 0.7757 0.135 Uiso 1 1 calc R U . . .
H28B H 0.2358 0.3988 0.7199 0.135 Uiso 1 1 calc R U . . .
H28C H 0.2749 0.4371 0.7606 0.135 Uiso 1 1 calc R U . . .
C29 C 0.3694(5) 0.6178(5) 0.7692(4) 0.056(3) Uani 1 1 d . . . . .
C30 C 0.3919(8) 0.5843(8) 0.8140(5) 0.106(6) Uani 1 1 d . . . . .
H30A H 0.3590 0.5857 0.8382 0.158 Uiso 1 1 calc R U . . .
H30B H 0.4317 0.6016 0.8281 0.158 Uiso 1 1 calc R U . . .
H30C H 0.3998 0.5436 0.8050 0.158 Uiso 1 1 calc R U . . .
C31 C 0.3719(7) 0.6820(6) 0.7780(5) 0.091(4) Uani 1 1 d . . . . .
H31A H 0.3394 0.6928 0.8010 0.136 Uiso 1 1 calc R U . . .
H31B H 0.3635 0.7027 0.7468 0.136 Uiso 1 1 calc R U . . .
H31C H 0.4145 0.6927 0.7921 0.136 Uiso 1 1 calc R U . . .
C32 C 0.3027(6) 0.6006(7) 0.7519(5) 0.099(5) Uani 1 1 d . . . . .
H32A H 0.2725 0.6132 0.7761 0.148 Uiso 1 1 calc R U . . .
H32B H 0.3005 0.5581 0.7482 0.148 Uiso 1 1 calc R U . . .
H32C H 0.2916 0.6193 0.7202 0.148 Uiso 1 1 calc R U . . .
C33 C 0.5514(5) 0.2275(6) 0.7089(5) 0.075(4) Uani 1 1 d . . . . .
C34 C 0.4912(6) 0.2002(6) 0.7214(5) 0.076(4) Uani 1 1 d . . . . .
H34A H 0.4983 0.1772 0.7516 0.115 Uiso 1 1 calc R U . . .
H34B H 0.4757 0.1746 0.6945 0.115 Uiso 1 1 calc R U . . .
H34C H 0.4591 0.2306 0.7266 0.115 Uiso 1 1 calc R U . . .
C35 C 0.6090(12) 0.1979(17) 0.7072(14) 0.14(2) Uani 0.73(5) 1 d . . P A 1
H35A H 0.6176 0.1766 0.7381 0.204 Uiso 0.73(5) 1 calc R U P A 1
H35B H 0.6436 0.2259 0.7026 0.204 Uiso 0.73(5) 1 calc R U P A 1
H35C H 0.6065 0.1703 0.6797 0.204 Uiso 0.73(5) 1 calc R U P A 1
C35A C 0.583(2) 0.1651(17) 0.6806(15) 0.043(13) Uiso 0.27(5) 1 d . . P A 2
H35Z H 0.5962 0.1363 0.7059 0.065 Uiso 0.27(5) 1 calc R U P A 2
H35D H 0.6210 0.1765 0.6628 0.065 Uiso 0.27(5) 1 calc R U P A 2
H35E H 0.5509 0.1481 0.6576 0.065 Uiso 0.27(5) 1 calc R U P A 2
C36 C 0.5548(15) 0.2779(12) 0.7577(7) 0.076(11) Uani 0.58(4) 1 d . . P A 1
H36A H 0.5515 0.2570 0.7889 0.114 Uiso 0.58(4) 1 calc R U P A 1
H36B H 0.5191 0.3056 0.7533 0.114 Uiso 0.58(4) 1 calc R U P A 1
H36C H 0.5956 0.2991 0.7582 0.114 Uiso 0.58(4) 1 calc R U P A 1
C36A C 0.592(2) 0.2509(17) 0.7428(14) 0.080(12) Uiso 0.42(4) 1 d . . P A 2
H36D H 0.5815 0.2923 0.7470 0.121 Uiso 0.42(4) 1 calc R U P A 2
H36E H 0.6360 0.2475 0.7322 0.121 Uiso 0.42(4) 1 calc R U P A 2
H36F H 0.5885 0.2304 0.7740 0.121 Uiso 0.42(4) 1 calc R U P A 2
C37 C 0.6884(4) 0.6214(4) 0.7603(3) 0.051(3) Uani 1 1 d D . . . .
C38 C 0.6498(13) 0.6615(9) 0.7934(10) 0.052(9) Uani 0.38(2) 1 d D . P B 1
H38A H 0.6777 0.6752 0.8211 0.078 Uiso 0.38(2) 1 calc R U P B 1
H38B H 0.6137 0.6396 0.8057 0.078 Uiso 0.38(2) 1 calc R U P B 1
H38C H 0.6335 0.6951 0.7742 0.078 Uiso 0.38(2) 1 calc R U P B 1
C39 C 0.7225(14) 0.5755(11) 0.7881(11) 0.071(10) Uiso 0.38(2) 1 d D . P B 1
H39A H 0.7549 0.5932 0.8110 0.107 Uiso 0.38(2) 1 calc R U P B 1
H39B H 0.7436 0.5495 0.7654 0.107 Uiso 0.38(2) 1 calc R U P B 1
H39C H 0.6920 0.5531 0.8066 0.107 Uiso 0.38(2) 1 calc R U P B 1
C40 C 0.7381(10) 0.6640(10) 0.7366(9) 0.050(8) Uiso 0.38(2) 1 d D . P B 1
H40A H 0.7708 0.6760 0.7617 0.075 Uiso 0.38(2) 1 calc R U P B 1
H40B H 0.7154 0.6986 0.7234 0.075 Uiso 0.38(2) 1 calc R U P B 1
H40C H 0.7586 0.6437 0.7099 0.075 Uiso 0.38(2) 1 calc R U P B 1
C38A C 0.7551(7) 0.6037(10) 0.7468(8) 0.100(11) Uani 0.62(2) 1 d D . P B 2
H38D H 0.7833 0.6009 0.7767 0.150 Uiso 0.62(2) 1 calc R U P B 2
H38E H 0.7721 0.6331 0.7248 0.150 Uiso 0.62(2) 1 calc R U P B 2
H38F H 0.7531 0.5658 0.7302 0.150 Uiso 0.62(2) 1 calc R U P B 2
C39A C 0.6808(13) 0.6819(7) 0.7740(9) 0.106(12) Uani 0.62(2) 1 d D . P B 2
H39D H 0.7136 0.6923 0.7997 0.159 Uiso 0.62(2) 1 calc R U P B 2
H39E H 0.6381 0.6876 0.7865 0.159 Uiso 0.62(2) 1 calc R U P B 2
H39F H 0.6854 0.7069 0.7452 0.159 Uiso 0.62(2) 1 calc R U P B 2
C40A C 0.6728(11) 0.5804(10) 0.8055(7) 0.107(11) Uani 0.62(2) 1 d D . P B 2
H40D H 0.7051 0.5865 0.8325 0.161 Uiso 0.62(2) 1 calc R U P B 2
H40E H 0.6735 0.5394 0.7951 0.161 Uiso 0.62(2) 1 calc R U P B 2
H40F H 0.6302 0.5900 0.8166 0.161 Uiso 0.62(2) 1 calc R U P B 2
C41 C 0.5523(9) 0.4286(8) 0.8002(6) 0.115(6) Uani 1 1 d . U . . .
H41 H 0.5510 0.4109 0.7686 0.138 Uiso 1 1 calc R U . . .
C42 C 0.5612(14) 0.3919(11) 0.8392(8) 0.193(13) Uani 1 1 d . U . . .
H42 H 0.5683 0.3515 0.8339 0.231 Uiso 1 1 calc R U . . .
C43 C 0.5600(13) 0.4100(14) 0.8793(10) 0.187(12) Uani 1 1 d . U . . .
H43 H 0.5630 0.3837 0.9063 0.224 Uiso 1 1 calc R U . . .
C44 C 0.5539(12) 0.4737(15) 0.8885(7) 0.180(10) Uani 1 1 d . U . . .
H44 H 0.5563 0.4898 0.9207 0.216 Uiso 1 1 calc R U . . .
C45 C 0.5441(8) 0.5092(10) 0.8452(6) 0.131(6) Uani 1 1 d . U . . .
H45 H 0.5369 0.5501 0.8476 0.157 Uiso 1 1 calc R U . . .
C46 C 0.1708(5) 0.5164(6) 0.6830(5) 0.068(3) Uani 1 1 d . . . . .
H46 H 0.1866 0.4779 0.6786 0.081 Uiso 1 1 calc R U . . .
C47 C 0.1442(6) 0.5298(7) 0.7269(5) 0.080(4) Uani 1 1 d . . . . .
H47 H 0.1395 0.5011 0.7516 0.096 Uiso 1 1 calc R U . . .
C48 C 0.1248(6) 0.5863(8) 0.7334(5) 0.080(4) Uani 1 1 d . . . . .
H48 H 0.1069 0.5972 0.7633 0.096 Uiso 1 1 calc R U . . .
C49 C 0.1307(6) 0.6261(7) 0.6984(5) 0.081(4) Uani 1 1 d . . . . .
H49 H 0.1183 0.6655 0.7029 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1556(5) 0.6077(6) 0.6553(4) 0.066(3) Uani 1 1 d . . . . .
H50 H 0.1586 0.6356 0.6298 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1460(5) 0.4362(5) 0.3602(4) 0.064(3) Uani 1 1 d . . . . .
H51 H 0.1905 0.4288 0.3579 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1072(6) 0.4324(7) 0.3181(5) 0.084(4) Uani 1 1 d . . . . .
H52 H 0.1244 0.4221 0.2877 0.101 Uiso 1 1 calc R U . . .
C53 C 0.0444(5) 0.4434(5) 0.3206(4) 0.063(3) Uani 1 1 d . . . . .
H53 H 0.0167 0.4425 0.2917 0.075 Uiso 1 1 calc R U . . .
C54 C 0.0210(5) 0.4559(6) 0.3642(5) 0.073(4) Uani 1 1 d . . . . .
H54 H -0.0236 0.4626 0.3667 0.088 Uiso 1 1 calc R U . . .
C55 C 0.0628(4) 0.4588(5) 0.4058(4) 0.056(3) Uani 1 1 d . . . . .
H55 H 0.0460 0.4677 0.4366 0.067 Uiso 1 1 calc R U . . .
C56 C 0.6491(8) 0.8534(5) 0.3773(5) 0.091(4) Uani 1 1 d . U . . .
H56 H 0.6092 0.8689 0.3649 0.109 Uiso 1 1 calc R U . . .
C57 C 0.7032(11) 0.8889(7) 0.3779(6) 0.118(6) Uani 1 1 d . U . . .
H57 H 0.7009 0.9274 0.3649 0.141 Uiso 1 1 calc R U . . .
C58 C 0.7606(11) 0.8665(10) 0.3980(7) 0.131(7) Uani 1 1 d . U . . .
H58 H 0.7976 0.8908 0.4013 0.158 Uiso 1 1 calc R U . . .
C59 C 0.7640(7) 0.8125(9) 0.4125(7) 0.117(6) Uani 1 1 d . U . . .
H59 H 0.8037 0.7957 0.4239 0.140 Uiso 1 1 calc R U . . .
C60 C 0.7083(7) 0.7807(7) 0.4106(5) 0.089(4) Uani 1 1 d . U . . .
H60 H 0.7109 0.7419 0.4230 0.107 Uiso 1 1 calc R U . . .
C61 C 0.5190(5) 0.7691(5) 0.7622(4) 0.060(3) Uani 1 1 d . . . . .
H61 H 0.5198 0.7388 0.7861 0.072 Uiso 1 1 calc R U . . .
C62 C 0.5112(6) 0.8271(7) 0.7773(6) 0.084(4) Uani 1 1 d . . . . .
H62 H 0.5058 0.8369 0.8107 0.101 Uiso 1 1 calc R U . . .
C63 C 0.5117(6) 0.8684(6) 0.7419(7) 0.091(5) Uani 1 1 d . . . . .
H63 H 0.5072 0.9082 0.7509 0.109 Uiso 1 1 calc R U . . .
C64 C 0.5185(7) 0.8549(5) 0.6937(6) 0.081(4) Uani 1 1 d . . . . .
H64 H 0.5181 0.8844 0.6691 0.098 Uiso 1 1 calc R U . . .
C65 C 0.5258(6) 0.7980(6) 0.6824(5) 0.070(3) Uani 1 1 d . . . . .
H65 H 0.5314 0.7878 0.6491 0.084 Uiso 1 1 calc R U . . .
C66 C 0.7050(6) 0.1485(5) 0.5733(5) 0.077(4) Uani 1 1 d . U . . .
H66 H 0.6690 0.1230 0.5703 0.093 Uiso 1 1 calc R U . . .
C67 C 0.7647(6) 0.1246(5) 0.5714(6) 0.086(4) Uani 1 1 d . U . . .
H67 H 0.7698 0.0837 0.5672 0.103 Uiso 1 1 calc R U . . .
C68 C 0.8163(6) 0.1598(6) 0.5754(5) 0.071(3) Uani 1 1 d . U . . .
H68 H 0.8583 0.1442 0.5734 0.086 Uiso 1 1 calc R U . . .
C69 C 0.8078(5) 0.2165(5) 0.5824(5) 0.068(3) Uani 1 1 d . U . . .
H69 H 0.8436 0.2421 0.5860 0.082 Uiso 1 1 calc R U . . .
C70 C 0.7465(5) 0.2376(5) 0.5841(5) 0.068(3) Uani 1 1 d . U . . .
H70 H 0.7411 0.2783 0.5894 0.082 Uiso 1 1 calc R U . . .
C71 C 0.0699(8) 0.7883(9) 0.6032(7) 0.113(6) Uani 1 1 d . . . . .
H71 H 0.1040 0.8157 0.6070 0.136 Uiso 1 1 calc R U . . .
C72 C 0.0218(13) 0.7969(10) 0.5666(8) 0.178(13) Uani 1 1 d . . . . .
H72 H 0.0224 0.8295 0.5450 0.213 Uiso 1 1 calc R U . . .
C73 C -0.0242(8) 0.7582(9) 0.5631(8) 0.117(7) Uani 1 1 d . . . . .
H73 H -0.0587 0.7635 0.5392 0.141 Uiso 1 1 calc R U . . .
C74 C -0.0237(11) 0.7085(12) 0.5941(10) 0.146(8) Uani 1 1 d . . . . .
H74 H -0.0516 0.6760 0.5895 0.175 Uiso 1 1 calc R U . . .
C75 C 0.0159(9) 0.7131(9) 0.6265(8) 0.126(7) Uani 1 1 d . . . . .
H75 H 0.0080 0.6897 0.6543 0.151 Uiso 1 1 calc R U . . .
C76 C 0.7358(13) 0.4623(6) 0.8924(12) 0.160(9) Uani 1 1 d . U . . .
H76 H 0.7062 0.4516 0.8661 0.192 Uiso 1 1 calc R U . . .
C77 C 0.7161(11) 0.4608(7) 0.9414(11) 0.148(8) Uani 1 1 d . U . . .
H77 H 0.6733 0.4498 0.9473 0.177 Uiso 1 1 calc R U . . .
C78 C 0.7594(15) 0.4757(10) 0.9823(12) 0.213(12) Uani 1 1 d . U . . .
H78 H 0.7468 0.4725 1.0152 0.256 Uiso 1 1 calc R U . . .
C79 C 0.8190(15) 0.4944(10) 0.9721(15) 0.188(14) Uani 1 1 d . U . . .
H79 H 0.8474 0.5075 0.9983 0.225 Uiso 1 1 calc R U . . .
C80 C 0.8403(15) 0.4950(11) 0.9238(14) 0.193(13) Uani 1 1 d . U . . .
H80 H 0.8835 0.5062 0.9198 0.232 Uiso 1 1 calc R U . . .
B1 B 0.9975(9) 0.7974(9) 0.4024(7) 0.088(5) Uani 1 1 d . . . . .
B2 B 0.4755(16) 1.0112(14) 0.6766(19) 0.39(13) Uiso 0.395(15) 1 d D . P C 1
F5 F 0.4607(12) 1.0710(10) 0.6712(13) 0.151(12) Uiso 0.395(15) 1 d D U P C 1
F6 F 0.5372(17) 1.0049(15) 0.7030(14) 0.195(16) Uiso 0.395(15) 1 d D U P C 1
F7 F 0.476(2) 1.058(2) 0.642(2) 0.29(2) Uiso 0.395(15) 1 d D U P C 1
F8 F 0.4183(17) 0.9765(13) 0.6704(15) 0.212(18) Uiso 0.395(15) 1 d D . P C 1
B2A B 0.5366(15) 1.0303(13) 0.6666(10) 0.34(6) Uiso 0.605(15) 1 d D . P C 2
F5A F 0.548(2) 1.0855(12) 0.6461(13) 0.33(2) Uiso 0.605(15) 1 d D U P C 2
F6A F 0.5122(9) 0.9909(8) 0.6318(7) 0.141(7) Uiso 0.605(15) 1 d D U P C 2
F7A F 0.6008(13) 1.030(2) 0.6825(15) 0.42(3) Uiso 0.605(15) 1 d D U P C 2
F8A F 0.4939(15) 1.0275(14) 0.7044(12) 0.221(12) Uiso 0.605(15) 1 d D U P C 2
O1W O 0.9066(15) 0.8731(14) 0.4932(11) 0.341(15) Uiso 1 1 d . . . . .
C101 C 0.098(2) 0.955(3) 0.5269(11) 0.43(4) Uani 1 1 d D . . . .
O101 O 0.1235(14) 0.979(2) 0.5737(11) 0.44(3) Uani 1 1 d D . . . .
C102 C 0.702(2) 0.5355(14) 1.095(2) 0.17(3) Uani 0.437(18) 1 d D . P D 1
O102 O 0.7545(16) 0.5379(14) 1.1324(12) 0.151(13) Uiso 0.437(18) 1 d D . P D 1
C103 C 0.865(5) 0.523(4) 1.1254(18) 0.40(6) Uiso 0.563(18) 1 d D . P D 2
O103 O 0.8426(14) 0.5328(9) 1.0748(9) 0.148(12) Uani 0.563(18) 1 d D . P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S5 2.411(2) . ?
Ag1 S4 2.412(2) . ?
Ag1 Ag21 3.0098(9) . ?
Ag1 Ag22 3.0246(9) 3_666 ?
Ag1 Ag23 3.0473(9) . ?
Ag1 Ag16 3.0488(10) . ?
Ag1 Ag20 3.0510(9) . ?
Ag1 Ag24 3.0659(9) . ?
Ag1 Ag25 3.3686(10) . ?
Ag2 S14 2.440(2) . ?
Ag2 S9 2.462(2) 3_666 ?
Ag2 S6 2.948(2) 3_666 ?
Ag2 Ag24 2.9809(11) 3_666 ?
Ag2 Ag21 3.1860(10) 3_666 ?
Ag2 Ag10 3.3487(12) 3_666 ?
Ag3 S8 2.445(2) . ?
Ag3 S12 2.450(2) . ?
Ag3 S7 2.916(2) . ?
Ag3 Ag22 3.0610(10) . ?
Ag3 Ag17 3.2457(12) . ?
Ag4 S14 2.444(3) . ?
Ag4 S12 2.451(3) . ?
Ag4 S3 2.955(2) . ?
Ag4 S4 2.968(2) 3_666 ?
Ag4 Ag21 3.0593(10) 3_666 ?
Ag4 Ag15 3.1401(12) . ?
Ag5 S8 2.436(2) . ?
Ag5 S17 2.441(2) . ?
Ag5 S2 2.908(2) . ?
Ag5 Ag22 3.1236(10) . ?
Ag5 Ag13 3.1578(12) . ?
Ag5 Ag12 3.3073(11) . ?
Ag6 S10 2.437(2) . ?
Ag6 S13 2.461(2) . ?
Ag6 S2 2.835(2) 3_666 ?
Ag6 Ag23 3.1020(10) . ?
Ag6 Ag16 3.1192(13) . ?
Ag6 Ag25 3.3179(11) . ?
Ag7 S14 2.441(3) . ?
Ag7 S15 2.445(2) . ?
Ag7 S6 2.938(2) 3_666 ?
Ag7 Ag21 3.1423(10) 3_666 ?
Ag7 Ag8 3.1777(12) . ?
Ag7 Ag9 3.2954(11) . ?
Ag8 N4 2.255(8) . ?
Ag8 S6 2.633(2) 3_666 ?
Ag8 S17 2.634(3) 3_666 ?
Ag8 S15 2.744(3) . ?
Ag8 Ag12 2.9668(12) 3_666 ?
Ag8 Ag18 3.0635(9) 3_666 ?
Ag9 S10 2.431(2) . ?
Ag9 S15 2.445(2) . ?
Ag9 S3 2.878(2) . ?
Ag9 Ag13 2.9706(13) 3_666 ?
Ag9 Ag23 3.1690(10) . ?
Ag9 Ag18 3.3461(10) 3_666 ?
Ag10 S11 2.431(2) . ?
Ag10 S9 2.449(2) . ?
Ag10 S6 2.882(2) . ?
Ag10 Ag20 3.1055(10) . ?
Ag10 Ag16 3.1842(13) . ?
Ag10 Ag2 3.3487(12) 3_666 ?
Ag11 S10 2.417(3) . ?
Ag11 S16 2.426(3) . ?
Ag11 S5 2.941(2) . ?
Ag11 Ag15 3.0819(12) . ?
Ag11 Ag23 3.1095(10) . ?
Ag12 S11 2.444(3) . ?
Ag12 S17 2.450(3) . ?
Ag12 S7 2.823(2) . ?
Ag12 Ag8 2.9668(12) 3_666 ?
Ag12 Ag20 3.0953(10) . ?
Ag12 Ag18 3.3773(10) . ?
Ag13 N6 2.275(8) . ?
Ag13 S2 2.660(2) . ?
Ag13 S15 2.674(2) 3_666 ?
Ag13 S17 2.698(3) . ?
Ag13 Ag9 2.9707(13) 3_666 ?
Ag13 Ag18 3.1007(10) . ?
Ag14 S11 2.427(3) . ?
Ag14 S16 2.446(3) . ?
Ag14 S5 2.902(2) . ?
Ag14 Ag17 3.0088(13) . ?
Ag14 Ag20 3.1411(11) . ?
Ag15 N5 2.274(8) . ?
Ag15 S3 2.652(2) . ?
Ag15 S12 2.670(2) . ?
Ag15 S16 2.752(3) . ?
Ag15 Ag19 3.0462(10) . ?
Ag15 Ag17 3.1380(13) . ?
Ag16 N2 2.281(8) . ?
Ag16 S5 2.551(2) . ?
Ag16 S13 2.630(3) . ?
Ag16 S9 2.787(3) . ?
Ag16 Ag24 3.3719(11) . ?
Ag17 N1 2.255(9) . ?
Ag17 S12 2.672(3) . ?
Ag17 S16 2.676(3) . ?
Ag17 S7 2.691(2) . ?
Ag17 Ag19 3.0344(11) . ?
Ag18 S2 2.406(2) . ?
Ag18 S6 2.410(2) . ?
Ag18 Ag20 2.9865(9) . ?
Ag18 Ag23 2.9898(9) 3_666 ?
Ag18 Ag21 3.0426(9) . ?
Ag18 Ag8 3.0636(9) 3_666 ?
Ag18 Ag22 3.0701(9) . ?
Ag18 Ag9 3.3460(10) 3_666 ?
Ag19 S3 2.418(2) . ?
Ag19 S7 2.421(2) . ?
Ag19 Ag20 3.0080(9) . ?
Ag19 Ag23 3.0097(9) . ?
Ag19 Ag21 3.0327(9) 3_666 ?
Ag19 Ag22 3.0403(9) . ?
Ag20 S5 2.602(2) . ?
Ag20 S6 2.606(2) . ?
Ag20 S7 2.618(2) . ?
Ag21 S3 2.609(2) 3_666 ?
Ag21 S6 2.613(2) . ?
Ag21 S4 2.627(2) . ?
Ag21 Ag19 3.0328(9) 3_666 ?
Ag21 Ag4 3.0592(10) 3_666 ?
Ag21 Ag7 3.1423(10) 3_666 ?
Ag21 Ag2 3.1860(10) 3_666 ?
Ag22 S2 2.603(2) . ?
Ag22 S7 2.611(2) . ?
Ag22 S4 2.629(2) 3_666 ?
Ag22 Ag1 3.0245(9) 3_666 ?
Ag22 Ag25 3.1446(9) 3_666 ?
Ag23 S5 2.604(2) . ?
Ag23 S2 2.609(2) 3_666 ?
Ag23 S3 2.622(2) . ?
Ag23 Ag18 2.9898(9) 3_666 ?
Ag24 N3 2.294(7) . ?
Ag24 S9 2.621(2) . ?
Ag24 S4 2.660(2) . ?
Ag24 S13 2.696(2) . ?
Ag24 Ag2 2.9808(11) 3_666 ?
Ag24 Ag25 3.0475(11) . ?
Ag25 S8 2.446(2) 3_666 ?
Ag25 S13 2.464(2) . ?
Ag25 S4 2.934(2) . ?
Ag25 Ag22 3.1446(9) 3_666 ?
S2 Ag23 2.609(2) 3_666 ?
S2 Ag6 2.835(2) 3_666 ?
S3 Ag21 2.609(2) 3_666 ?
S4 Ag22 2.629(2) 3_666 ?
S4 Ag4 2.968(2) 3_666 ?
S6 Ag8 2.633(2) 3_666 ?
S6 Ag7 2.938(2) 3_666 ?
S6 Ag2 2.948(2) 3_666 ?
S8 C16 1.855(10) . ?
S8 Ag25 2.447(2) 3_666 ?
S9 C21 1.878(9) . ?
S9 Ag2 2.462(2) 3_666 ?
S10 C12 1.848(9) . ?
S11 C25 1.851(9) . ?
S12 C37 1.837(9) . ?
S13 C17 1.878(9) . ?
S14 C4 1.856(9) . ?
S15 C8 1.859(10) . ?
S15 Ag13 2.674(2) 3_666 ?
S16 C29 1.870(9) . ?
S17 C33 1.859(11) . ?
S17 Ag8 2.634(3) 3_666 ?
F1 B1 1.34(2) . ?
F2 B1 1.290(18) . ?
F3 B1 1.36(2) . ?
F4 B1 1.33(2) . ?
N1 C41 1.250(19) . ?
N1 C45 1.350(19) . ?
N2 C46 1.315(14) . ?
N2 C50 1.321(14) . ?
N3 C51 1.315(12) . ?
N3 C55 1.331(12) . ?
N4 C56 1.321(15) . ?
N4 C60 1.330(17) . ?
N5 C61 1.323(13) . ?
N5 C65 1.329(14) . ?
N6 C66 1.314(13) . ?
N6 C70 1.329(13) . ?
N7 C71 1.28(2) . ?
N7 C75 1.32(2) . ?
N8 C80 1.40(3) . ?
N8 C76 1.51(3) . ?
C1 C16 1.507(17) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C2 C16 1.502(16) . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C3 C16 1.531(18) . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C4 C5 1.491(17) . ?
C4 C6 1.499(17) . ?
C4 C7 1.524(17) . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C8 C9 1.456(17) . ?
C8 C10 1.484(16) . ?
C8 C11 1.522(17) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.516(15) . ?
C12 C14 1.527(16) . ?
C12 C15 1.531(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C20 1.506(13) . ?
C17 C19 1.507(13) . ?
C17 C18 1.535(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.478(15) . ?
C21 C22 1.509(14) . ?
C21 C24 1.520(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.512(16) . ?
C25 C27 1.521(15) . ?
C25 C26 1.531(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.489(17) . ?
C29 C32 1.496(16) . ?
C29 C30 1.496(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36A 1.33(4) . ?
C33 C35 1.38(2) . ?
C33 C34 1.460(15) . ?
C33 C36 1.76(3) . ?
C33 C35A 1.77(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35Z 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C39A 1.446(15) . ?
C37 C39 1.457(17) . ?
C37 C38A 1.514(15) . ?
C37 C38 1.544(17) . ?
C37 C40 1.586(16) . ?
C37 C40A 1.597(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.36(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.17(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.49(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.44(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.383(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.329(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(17) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.369(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.340(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.341(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(15) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.39(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.39(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.30(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(18) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.402(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.35(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.36(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.351(17) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.365(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.344(17) . ?
C67 H67 0.9500 . ?
C68 C69 1.326(16) . ?
C68 H68 0.9500 . ?
C69 C70 1.370(15) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.39(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.31(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.42(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.18(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.42(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.43(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.36(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.41(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
B2 F5 1.41(2) . ?
B2 F7 1.42(2) . ?
B2 F8 1.435(19) . ?
B2 F6 1.446(19) . ?
F5 F7 0.92(7) . ?
B2A F7A 1.384(19) . ?
B2A F6A 1.385(19) . ?
B2A F8A 1.399(19) . ?
B2A F5A 1.407(19) . ?
C101 O101 1.468(19) . ?
O101 C102 1.75(5) 4_575 ?
C102 O102 1.442(19) . ?
C102 O101 1.75(5) 4_676 ?
C103 O103 1.44(2) . ?

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
S5 Ag1 S4 177.57(7) . . ?
S5 Ag1 Ag21 125.36(5) . . ?
S4 Ag1 Ag21 56.69(5) . . ?
S5 Ag1 Ag22 124.94(5) . 3_666 ?
S4 Ag1 Ag22 56.48(5) . 3_666 ?
Ag21 Ag1 Ag22 69.09(2) . 3_666 ?
S5 Ag1 Ag23 55.52(5) . . ?
S4 Ag1 Ag23 125.82(5) . . ?
Ag21 Ag1 Ag23 108.45(2) . . ?
Ag22 Ag1 Ag23 69.44(2) 3_666 . ?
S5 Ag1 Ag16 54.20(5) . . ?
S4 Ag1 Ag16 123.39(5) . . ?
Ag21 Ag1 Ag16 146.54(3) . . ?
Ag22 Ag1 Ag16 142.55(3) 3_666 . ?
Ag23 Ag1 Ag16 96.88(3) . . ?
S5 Ag1 Ag20 55.42(5) . . ?
S4 Ag1 Ag20 126.59(5) . . ?
Ag21 Ag1 Ag20 69.95(2) . . ?
Ag22 Ag1 Ag20 107.90(2) 3_666 . ?
Ag23 Ag1 Ag20 71.05(2) . . ?
Ag16 Ag1 Ag20 99.40(3) . . ?
S5 Ag1 Ag24 121.04(5) . . ?
S4 Ag1 Ag24 56.58(5) . . ?
Ag21 Ag1 Ag24 101.12(3) . . ?
Ag22 Ag1 Ag24 102.86(3) 3_666 . ?
Ag23 Ag1 Ag24 143.36(3) . . ?
Ag16 Ag1 Ag24 66.93(2) . . ?
Ag20 Ag1 Ag24 141.51(3) . . ?
S5 Ag1 Ag25 120.39(6) . . ?
S4 Ag1 Ag25 58.22(5) . . ?
Ag21 Ag1 Ag25 111.28(3) . . ?
Ag22 Ag1 Ag25 58.63(2) 3_666 . ?
Ag23 Ag1 Ag25 92.29(2) . . ?
Ag16 Ag1 Ag25 88.56(3) . . ?
Ag20 Ag1 Ag25 162.19(3) . . ?
Ag24 Ag1 Ag25 56.30(2) . . ?
S14 Ag2 S9 163.10(8) . 3_666 ?
S14 Ag2 S6 92.05(7) . 3_666 ?
S9 Ag2 S6 100.84(7) 3_666 3_666 ?
S14 Ag2 Ag24 122.98(7) . 3_666 ?
S9 Ag2 Ag24 56.60(6) 3_666 3_666 ?
S6 Ag2 Ag24 126.46(5) 3_666 3_666 ?
S14 Ag2 Ag21 73.09(6) . 3_666 ?
S9 Ag2 Ag21 123.66(6) 3_666 3_666 ?
S6 Ag2 Ag21 50.23(4) 3_666 3_666 ?
Ag24 Ag2 Ag21 99.03(3) 3_666 3_666 ?
S14 Ag2 Ag10 143.99(7) . 3_666 ?
S9 Ag2 Ag10 46.85(5) 3_666 3_666 ?
S6 Ag2 Ag10 54.03(4) 3_666 3_666 ?
Ag24 Ag2 Ag10 90.42(3) 3_666 3_666 ?
Ag21 Ag2 Ag10 90.00(3) 3_666 3_666 ?
S8 Ag3 S12 159.75(8) . . ?
S8 Ag3 S7 94.97(7) . . ?
S12 Ag3 S7 98.96(7) . . ?
S8 Ag3 Ag22 76.82(6) . . ?
S12 Ag3 Ag22 123.41(6) . . ?
S7 Ag3 Ag22 51.73(4) . . ?
S8 Ag3 Ag17 129.42(7) . . ?
S12 Ag3 Ag17 53.78(6) . . ?
S7 Ag3 Ag17 51.45(5) . . ?
Ag22 Ag3 Ag17 99.24(3) . . ?
S14 Ag4 S12 160.81(8) . . ?
S14 Ag4 S3 93.03(7) . . ?
S12 Ag4 S3 99.61(7) . . ?
S14 Ag4 S4 90.62(7) . 3_666 ?
S12 Ag4 S4 101.58(7) . 3_666 ?
S3 Ag4 S4 98.64(6) . 3_666 ?
S14 Ag4 Ag21 75.48(6) . 3_666 ?
S12 Ag4 Ag21 123.71(6) . 3_666 ?
S3 Ag4 Ag21 51.38(4) . 3_666 ?
S4 Ag4 Ag21 51.66(4) 3_666 3_666 ?
S14 Ag4 Ag15 126.58(6) . . ?
S12 Ag4 Ag15 55.40(6) . . ?
S3 Ag4 Ag15 51.47(5) . . ?
S4 Ag4 Ag15 128.25(5) 3_666 . ?
Ag21 Ag4 Ag15 99.56(3) 3_666 . ?
S8 Ag5 S17 161.20(8) . . ?
S8 Ag5 S2 93.64(7) . . ?
S17 Ag5 S2 99.74(8) . . ?
S8 Ag5 Ag22 75.71(6) . . ?
S17 Ag5 Ag22 123.05(6) . . ?
S2 Ag5 Ag22 50.98(4) . . ?
S8 Ag5 Ag13 127.10(6) . . ?
S17 Ag5 Ag13 55.86(7) . . ?
S2 Ag5 Ag13 51.82(4) . . ?
Ag22 Ag5 Ag13 99.65(3) . . ?
S8 Ag5 Ag12 141.22(6) . . ?
S17 Ag5 Ag12 47.56(6) . . ?
S2 Ag5 Ag12 103.16(5) . . ?
Ag22 Ag5 Ag12 88.09(3) . . ?
Ag13 Ag5 Ag12 89.87(3) . . ?
S10 Ag6 S13 159.58(8) . . ?
S10 Ag6 S2 93.48(7) . 3_666 ?
S13 Ag6 S2 105.38(7) . 3_666 ?
S10 Ag6 Ag23 74.48(5) . . ?
S13 Ag6 Ag23 123.49(6) . . ?
S2 Ag6 Ag23 51.91(4) 3_666 . ?
S10 Ag6 Ag16 119.48(7) . . ?
S13 Ag6 Ag16 54.70(6) . . ?
S2 Ag6 Ag16 125.75(5) 3_666 . ?
Ag23 Ag6 Ag16 94.31(3) . . ?
S10 Ag6 Ag25 149.50(7) . . ?
S13 Ag6 Ag25 47.70(6) . . ?
S2 Ag6 Ag25 57.76(5) 3_666 . ?
Ag23 Ag6 Ag25 92.29(3) . . ?
Ag16 Ag6 Ag25 88.31(3) . . ?
S14 Ag7 S15 161.66(8) . . ?
S14 Ag7 S6 92.29(7) . 3_666 ?
S15 Ag7 S6 100.53(7) . 3_666 ?
S14 Ag7 Ag21 73.92(6) . 3_666 ?
S15 Ag7 Ag21 124.41(6) . 3_666 ?
S6 Ag7 Ag21 50.76(4) 3_666 3_666 ?
S14 Ag7 Ag8 126.71(7) . . ?
S15 Ag7 Ag8 56.63(6) . . ?
S6 Ag7 Ag8 50.82(5) 3_666 . ?
Ag21 Ag7 Ag8 98.39(3) 3_666 . ?
S14 Ag7 Ag9 141.38(7) . . ?
S15 Ag7 Ag9 47.62(6) . . ?
S6 Ag7 Ag9 103.62(5) 3_666 . ?
Ag21 Ag7 Ag9 89.21(3) 3_666 . ?
Ag8 Ag7 Ag9 89.43(3) . . ?
N4 Ag8 S6 106.7(3) . 3_666 ?
N4 Ag8 S17 126.9(2) . 3_666 ?
S6 Ag8 S17 110.62(7) 3_666 3_666 ?
N4 Ag8 S15 109.0(2) . . ?
S6 Ag8 S15 101.07(7) 3_666 . ?
S17 Ag8 S15 99.42(8) 3_666 . ?
N4 Ag8 Ag12 114.1(2) . 3_666 ?
S6 Ag8 Ag12 69.32(5) 3_666 3_666 ?
S17 Ag8 Ag12 51.46(6) 3_666 3_666 ?
S15 Ag8 Ag12 136.72(6) . 3_666 ?
N4 Ag8 Ag18 154.9(3) . 3_666 ?
S6 Ag8 Ag18 49.34(5) 3_666 3_666 ?
S17 Ag8 Ag18 75.23(5) 3_666 3_666 ?
S15 Ag8 Ag18 74.11(5) . 3_666 ?
Ag12 Ag8 Ag18 68.10(3) 3_666 3_666 ?
N4 Ag8 Ag7 96.7(2) . . ?
S6 Ag8 Ag7 59.87(5) 3_666 . ?
S17 Ag8 Ag7 134.52(6) 3_666 . ?
S15 Ag8 Ag7 48.10(5) . . ?
Ag12 Ag8 Ag7 126.25(3) 3_666 . ?
Ag18 Ag8 Ag7 66.26(2) 3_666 . ?
S10 Ag9 S15 158.30(8) . . ?
S10 Ag9 S3 93.31(7) . . ?
S15 Ag9 S3 106.71(7) . . ?
S10 Ag9 Ag13 113.83(6) . 3_666 ?
S15 Ag9 Ag13 58.21(6) . 3_666 ?
S3 Ag9 Ag13 131.72(5) . 3_666 ?
S10 Ag9 Ag23 73.26(6) . . ?
S15 Ag9 Ag23 126.00(6) . . ?
S3 Ag9 Ag23 51.12(4) . . ?
Ag13 Ag9 Ag23 97.87(3) 3_666 . ?
S10 Ag9 Ag7 150.96(7) . . ?
S15 Ag9 Ag7 47.64(6) . . ?
S3 Ag9 Ag7 59.09(5) . . ?
Ag13 Ag9 Ag7 93.01(3) 3_666 . ?
Ag23 Ag9 Ag7 93.05(3) . . ?
S10 Ag9 Ag18 122.39(6) . 3_666 ?
S15 Ag9 Ag18 72.72(6) . 3_666 ?
S3 Ag9 Ag18 73.38(5) . 3_666 ?
Ag13 Ag9 Ag18 58.43(2) 3_666 3_666 ?
Ag23 Ag9 Ag18 54.55(2) . 3_666 ?
Ag7 Ag9 Ag18 61.83(2) . 3_666 ?
S11 Ag10 S9 159.09(8) . . ?
S11 Ag10 S6 93.52(7) . . ?
S9 Ag10 S6 103.02(7) . . ?
S11 Ag10 Ag20 75.25(6) . . ?
S9 Ag10 Ag20 125.22(6) . . ?
S6 Ag10 Ag20 51.43(4) . . ?
S11 Ag10 Ag16 121.88(7) . . ?
S9 Ag10 Ag16 57.55(6) . . ?
S6 Ag10 Ag16 125.04(5) . . ?
Ag20 Ag10 Ag16 95.39(3) . . ?
S11 Ag10 Ag2 146.37(7) . 3_666 ?
S9 Ag10 Ag2 47.18(6) . 3_666 ?
S6 Ag10 Ag2 55.88(4) . 3_666 ?
Ag20 Ag10 Ag2 92.30(3) . 3_666 ?
Ag16 Ag10 Ag2 89.86(3) . 3_666 ?
S10 Ag11 S16 162.48(9) . . ?
S10 Ag11 S5 98.31(7) . . ?
S16 Ag11 S5 94.64(8) . . ?
S10 Ag11 Ag15 122.45(6) . . ?
S16 Ag11 Ag15 58.52(6) . . ?
S5 Ag11 Ag15 120.93(5) . . ?
S10 Ag11 Ag23 74.58(6) . . ?
S16 Ag11 Ag23 122.91(6) . . ?
S5 Ag11 Ag23 50.88(4) . . ?
Ag15 Ag11 Ag23 97.93(3) . . ?
S11 Ag12 S17 156.44(9) . . ?
S11 Ag12 S7 95.37(8) . . ?
S17 Ag12 S7 106.57(7) . . ?
S11 Ag12 Ag8 113.15(7) . 3_666 ?
S17 Ag12 Ag8 57.25(7) . 3_666 ?
S7 Ag12 Ag8 132.17(5) . 3_666 ?
S11 Ag12 Ag20 75.28(6) . . ?
S17 Ag12 Ag20 125.16(6) . . ?
S7 Ag12 Ag20 52.25(4) . . ?
Ag8 Ag12 Ag20 97.52(3) 3_666 . ?
S11 Ag12 Ag5 152.97(7) . . ?
S17 Ag12 Ag5 47.35(6) . . ?
S7 Ag12 Ag5 59.23(5) . . ?
Ag8 Ag12 Ag5 92.36(3) 3_666 . ?
Ag20 Ag12 Ag5 93.33(3) . . ?
S11 Ag12 Ag18 123.66(6) . . ?
S17 Ag12 Ag18 71.69(6) . . ?
S7 Ag12 Ag18 75.02(5) . . ?
Ag8 Ag12 Ag18 57.31(2) 3_666 . ?
Ag20 Ag12 Ag18 54.75(2) . . ?
Ag5 Ag12 Ag18 62.31(2) . . ?
N6 Ag13 S2 103.7(2) . . ?
N6 Ag13 S15 124.1(2) . 3_666 ?
S2 Ag13 S15 109.59(7) . 3_666 ?
N6 Ag13 S17 117.5(2) . . ?
S2 Ag13 S17 99.88(7) . . ?
S15 Ag13 S17 99.59(8) 3_666 . ?
N6 Ag13 Ag9 107.0(2) . 3_666 ?
S2 Ag13 Ag9 68.74(5) . 3_666 ?
S15 Ag13 Ag9 50.99(6) 3_666 3_666 ?
S17 Ag13 Ag9 135.51(6) . 3_666 ?
N6 Ag13 Ag18 152.4(2) . . ?
S2 Ag13 Ag18 48.63(4) . . ?
S15 Ag13 Ag18 74.42(5) 3_666 . ?
S17 Ag13 Ag18 73.74(5) . . ?
Ag9 Ag13 Ag18 66.85(3) 3_666 . ?
N6 Ag13 Ag5 100.4(2) . . ?
S2 Ag13 Ag5 59.24(5) . . ?
S15 Ag13 Ag5 135.11(6) 3_666 . ?
S17 Ag13 Ag5 48.50(6) . . ?
Ag9 Ag13 Ag5 125.41(3) 3_666 . ?
Ag18 Ag13 Ag5 67.09(2) . . ?
S11 Ag14 S16 162.77(9) . . ?
S11 Ag14 S5 97.49(7) . . ?
S16 Ag14 S5 95.18(8) . . ?
S11 Ag14 Ag17 123.22(7) . . ?
S16 Ag14 Ag17 57.65(6) . . ?
S5 Ag14 Ag17 121.51(5) . . ?
S11 Ag14 Ag20 74.61(6) . . ?
S16 Ag14 Ag20 122.60(6) . . ?
S5 Ag14 Ag20 50.82(4) . . ?
Ag17 Ag14 Ag20 98.31(3) . . ?
N5 Ag15 S3 112.2(2) . . ?
N5 Ag15 S12 117.7(2) . . ?
S3 Ag15 S12 102.23(7) . . ?
N5 Ag15 S16 111.4(2) . . ?
S3 Ag15 S16 104.84(7) . . ?
S12 Ag15 S16 107.30(8) . . ?
N5 Ag15 Ag19 161.7(2) . . ?
S3 Ag15 Ag19 49.63(5) . . ?
S12 Ag15 Ag19 73.63(5) . . ?
S16 Ag15 Ag19 75.83(6) . . ?
N5 Ag15 Ag11 102.4(2) . . ?
S3 Ag15 Ag11 64.21(5) . . ?
S12 Ag15 Ag11 139.58(6) . . ?
S16 Ag15 Ag11 48.73(6) . . ?
Ag19 Ag15 Ag11 69.12(3) . . ?
N5 Ag15 Ag17 139.3(2) . . ?
S3 Ag15 Ag17 108.38(5) . . ?
S12 Ag15 Ag17 54.06(6) . . ?
S16 Ag15 Ag17 53.55(6) . . ?
Ag19 Ag15 Ag17 58.75(3) . . ?
Ag11 Ag15 Ag17 92.42(3) . . ?
N5 Ag15 Ag4 109.0(2) . . ?
S3 Ag15 Ag4 60.66(5) . . ?
S12 Ag15 Ag4 49.10(6) . . ?
S16 Ag15 Ag4 139.52(6) . . ?
Ag19 Ag15 Ag4 66.39(2) . . ?
Ag11 Ag15 Ag4 123.38(3) . . ?
Ag17 Ag15 Ag4 93.04(3) . . ?
N2 Ag16 S5 112.4(2) . . ?
N2 Ag16 S13 118.1(2) . . ?
S5 Ag16 S13 109.11(7) . . ?
N2 Ag16 S9 111.7(2) . . ?
S5 Ag16 S9 104.63(7) . . ?
S13 Ag16 S9 99.42(7) . . ?
N2 Ag16 Ag1 162.1(2) . . ?
S5 Ag16 Ag1 50.04(5) . . ?
S13 Ag16 Ag1 75.93(5) . . ?
S9 Ag16 Ag1 74.36(5) . . ?
N2 Ag16 Ag6 110.2(2) . . ?
S5 Ag16 Ag6 68.33(5) . . ?
S13 Ag16 Ag6 49.80(5) . . ?
S9 Ag16 Ag6 136.67(6) . . ?
Ag1 Ag16 Ag6 69.19(3) . . ?
N2 Ag16 Ag10 103.7(2) . . ?
S5 Ag16 Ag10 64.30(5) . . ?
S13 Ag16 Ag10 135.46(6) . . ?
S9 Ag16 Ag10 47.86(5) . . ?
Ag1 Ag16 Ag10 67.15(3) . . ?
Ag6 Ag16 Ag10 129.28(3) . . ?
N2 Ag16 Ag24 140.2(2) . . ?
S5 Ag16 Ag24 106.74(5) . . ?
S13 Ag16 Ag24 51.60(5) . . ?
S9 Ag16 Ag24 49.24(5) . . ?
Ag1 Ag16 Ag24 56.78(2) . . ?
Ag6 Ag16 Ag24 90.42(3) . . ?
Ag10 Ag16 Ag24 86.62(3) . . ?
N1 Ag17 S12 113.4(3) . . ?
N1 Ag17 S16 117.3(3) . . ?
S12 Ag17 S16 109.50(8) . . ?
N1 Ag17 S7 108.1(4) . . ?
S12 Ag17 S7 99.42(7) . . ?
S16 Ag17 S7 107.49(7) . . ?
N1 Ag17 Ag14 104.6(3) . . ?
S12 Ag17 Ag14 141.94(6) . . ?
S16 Ag17 Ag14 50.56(6) . . ?
S7 Ag17 Ag14 65.70(5) . . ?
N1 Ag17 Ag19 157.6(4) . . ?
S12 Ag17 Ag19 73.80(5) . . ?
S16 Ag17 Ag19 77.12(6) . . ?
S7 Ag17 Ag19 49.58(5) . . ?
Ag14 Ag17 Ag19 70.20(3) . . ?
N1 Ag17 Ag15 142.8(4) . . ?
S12 Ag17 Ag15 53.99(5) . . ?
S16 Ag17 Ag15 55.83(6) . . ?
S7 Ag17 Ag15 108.57(5) . . ?
Ag14 Ag17 Ag15 95.93(3) . . ?
Ag19 Ag17 Ag15 59.12(2) . . ?
N1 Ag17 Ag3 102.6(3) . . ?
S12 Ag17 Ag3 47.72(5) . . ?
S16 Ag17 Ag3 140.06(6) . . ?
S7 Ag17 Ag3 57.93(5) . . ?
Ag14 Ag17 Ag3 122.46(4) . . ?
Ag19 Ag17 Ag3 65.57(2) . . ?
Ag15 Ag17 Ag3 91.47(3) . . ?
S2 Ag18 S6 178.38(8) . . ?
S2 Ag18 Ag20 123.13(5) . . ?
S6 Ag18 Ag20 56.54(5) . . ?
S2 Ag18 Ag23 56.61(5) . 3_666 ?
S6 Ag18 Ag23 124.97(6) . 3_666 ?
Ag20 Ag18 Ag23 107.47(3) . 3_666 ?
S2 Ag18 Ag21 125.75(6) . . ?
S6 Ag18 Ag21 55.82(5) . . ?
Ag20 Ag18 Ag21 70.36(2) . . ?
Ag23 Ag18 Ag21 69.15(2) 3_666 . ?
S2 Ag18 Ag8 123.00(5) . 3_666 ?
S6 Ag18 Ag8 55.98(5) . 3_666 ?
Ag20 Ag18 Ag8 97.80(3) . 3_666 ?
Ag23 Ag18 Ag8 148.34(3) 3_666 3_666 ?
Ag21 Ag18 Ag8 103.16(3) . 3_666 ?
S2 Ag18 Ag22 55.16(5) . . ?
S6 Ag18 Ag22 124.55(6) . . ?
Ag20 Ag18 Ag22 68.02(2) . . ?
Ag23 Ag18 Ag22 69.58(2) 3_666 . ?
Ag21 Ag18 Ag22 106.52(2) . . ?
Ag8 Ag18 Ag22 139.65(3) 3_666 . ?
S2 Ag18 Ag13 56.07(5) . . ?
S6 Ag18 Ag13 123.12(6) . . ?
Ag20 Ag18 Ag13 145.30(3) . . ?
Ag23 Ag18 Ag13 98.97(3) 3_666 . ?
Ag21 Ag18 Ag13 142.01(3) . . ?
Ag8 Ag18 Ag13 67.59(3) 3_666 . ?
Ag22 Ag18 Ag13 102.11(3) . . ?
S2 Ag18 Ag9 64.96(5) . 3_666 ?
S6 Ag18 Ag9 115.92(6) . 3_666 ?
Ag20 Ag18 Ag9 159.93(3) . 3_666 ?
Ag23 Ag18 Ag9 59.71(2) 3_666 3_666 ?
Ag21 Ag18 Ag9 89.99(3) . 3_666 ?
Ag8 Ag18 Ag9 90.47(3) 3_666 3_666 ?
Ag22 Ag18 Ag9 115.98(2) . 3_666 ?
Ag13 Ag18 Ag9 54.72(3) . 3_666 ?
S2 Ag18 Ag12 113.88(6) . . ?
S6 Ag18 Ag12 64.54(5) . . ?
Ag20 Ag18 Ag12 57.82(2) . . ?
Ag23 Ag18 Ag12 156.92(3) 3_666 . ?
Ag21 Ag18 Ag12 115.72(3) . . ?
Ag8 Ag18 Ag12 54.59(2) 3_666 . ?
Ag22 Ag18 Ag12 87.72(2) . . ?
Ag13 Ag18 Ag12 89.57(3) . . ?
Ag9 Ag18 Ag12 139.28(3) 3_666 . ?
S3 Ag19 S7 174.92(7) . . ?
S3 Ag19 Ag20 128.66(5) . . ?
S7 Ag19 Ag20 56.41(5) . . ?
S3 Ag19 Ag23 56.51(5) . . ?
S7 Ag19 Ag23 128.56(6) . . ?
Ag20 Ag19 Ag23 72.15(2) . . ?
S3 Ag19 Ag21 55.82(5) . 3_666 ?
S7 Ag19 Ag21 124.21(6) . 3_666 ?
Ag20 Ag19 Ag21 107.45(3) . 3_666 ?
Ag23 Ag19 Ag21 69.03(2) . 3_666 ?
S3 Ag19 Ag17 118.80(6) . . ?
S7 Ag19 Ag17 57.80(6) . . ?
Ag20 Ag19 Ag17 100.72(3) . . ?
Ag23 Ag19 Ag17 141.37(3) . . ?
Ag21 Ag19 Ag17 144.99(3) 3_666 . ?
S3 Ag19 Ag22 124.36(6) . . ?
S7 Ag19 Ag22 55.74(5) . . ?
Ag20 Ag19 Ag22 68.14(2) . . ?
Ag23 Ag19 Ag22 107.27(3) . . ?
Ag21 Ag19 Ag22 68.59(2) 3_666 . ?
Ag17 Ag19 Ag22 104.58(3) . . ?
S3 Ag19 Ag15 56.67(5) . . ?
S7 Ag19 Ag15 119.78(6) . . ?
Ag20 Ag19 Ag15 143.99(3) . . ?
Ag23 Ag19 Ag15 100.92(3) . . ?
Ag21 Ag19 Ag15 102.30(3) 3_666 . ?
Ag17 Ag19 Ag15 62.14(3) . . ?
Ag22 Ag19 Ag15 143.91(3) . . ?
S5 Ag20 S6 116.36(7) . . ?
S5 Ag20 S7 114.72(7) . . ?
S6 Ag20 S7 120.37(7) . . ?
S5 Ag20 Ag18 159.66(5) . . ?
S6 Ag20 Ag18 50.49(5) . . ?
S7 Ag20 Ag18 85.14(5) . . ?
S5 Ag20 Ag19 79.03(5) . . ?
S6 Ag20 Ag19 164.01(5) . . ?
S7 Ag20 Ag19 50.39(5) . . ?
Ag18 Ag20 Ag19 113.53(3) . . ?
S5 Ag20 Ag1 49.71(5) . . ?
S6 Ag20 Ag1 81.10(5) . . ?
S7 Ag20 Ag1 158.42(5) . . ?
Ag18 Ag20 Ag1 110.00(3) . . ?
Ag19 Ag20 Ag1 108.27(3) . . ?
S5 Ag20 Ag12 125.70(5) . . ?
S6 Ag20 Ag12 67.57(5) . . ?
S7 Ag20 Ag12 58.51(5) . . ?
Ag18 Ag20 Ag12 67.44(2) . . ?
Ag19 Ag20 Ag12 107.94(3) . . ?
Ag1 Ag20 Ag12 140.89(3) . . ?
S5 Ag20 Ag10 65.07(5) . . ?
S6 Ag20 Ag10 59.86(5) . . ?
S7 Ag20 Ag10 122.66(5) . . ?
Ag18 Ag20 Ag10 108.94(3) . . ?
Ag19 Ag20 Ag10 135.27(3) . . ?
Ag1 Ag20 Ag10 68.13(2) . . ?
Ag12 Ag20 Ag10 75.91(3) . . ?
S5 Ag20 Ag14 59.83(5) . . ?
S6 Ag20 Ag14 121.63(5) . . ?
S7 Ag20 Ag14 64.47(5) . . ?
Ag18 Ag20 Ag14 138.57(3) . . ?
Ag19 Ag20 Ag14 68.78(2) . . ?
Ag1 Ag20 Ag14 107.72(3) . . ?
Ag12 Ag20 Ag14 72.64(3) . . ?
Ag10 Ag20 Ag14 70.39(3) . . ?
S3 Ag21 S6 116.51(7) 3_666 . ?
S3 Ag21 S4 118.14(7) 3_666 . ?
S6 Ag21 S4 115.66(7) . . ?
S3 Ag21 Ag1 161.41(5) 3_666 . ?
S6 Ag21 Ag1 81.79(5) . . ?
S4 Ag21 Ag1 50.11(5) . . ?
S3 Ag21 Ag19 50.08(5) 3_666 3_666 ?
S6 Ag21 Ag19 159.42(5) . 3_666 ?
S4 Ag21 Ag19 84.63(5) . 3_666 ?
Ag1 Ag21 Ag19 111.47(3) . 3_666 ?
S3 Ag21 Ag18 82.42(5) 3_666 . ?
S6 Ag21 Ag18 49.73(5) . . ?
S4 Ag21 Ag18 159.36(5) . . ?
Ag1 Ag21 Ag18 109.60(3) . . ?
Ag19 Ag21 Ag18 109.83(3) 3_666 . ?
S3 Ag21 Ag4 62.25(5) 3_666 3_666 ?
S6 Ag21 Ag4 123.51(5) . 3_666 ?
S4 Ag21 Ag4 62.37(5) . 3_666 ?
Ag1 Ag21 Ag4 111.66(3) . 3_666 ?
Ag19 Ag21 Ag4 67.57(2) 3_666 3_666 ?
Ag18 Ag21 Ag4 136.13(3) . 3_666 ?
S3 Ag21 Ag7 63.63(5) 3_666 3_666 ?
S6 Ag21 Ag7 60.56(5) . 3_666 ?
S4 Ag21 Ag7 122.05(5) . 3_666 ?
Ag1 Ag21 Ag7 133.62(3) . 3_666 ?
Ag19 Ag21 Ag7 112.79(3) 3_666 3_666 ?
Ag18 Ag21 Ag7 66.95(2) . 3_666 ?
Ag4 Ag21 Ag7 74.08(3) 3_666 3_666 ?
S3 Ag21 Ag2 123.77(5) 3_666 3_666 ?
S6 Ag21 Ag2 60.16(5) . 3_666 ?
S4 Ag21 Ag2 62.53(5) . 3_666 ?
Ag1 Ag21 Ag2 66.90(2) . 3_666 ?
Ag19 Ag21 Ag2 138.80(3) 3_666 3_666 ?
Ag18 Ag21 Ag2 108.93(3) . 3_666 ?
Ag4 Ag21 Ag2 75.05(2) 3_666 3_666 ?
Ag7 Ag21 Ag2 71.00(2) 3_666 3_666 ?
S2 Ag22 S7 116.33(7) . . ?
S2 Ag22 S4 115.99(6) . 3_666 ?
S7 Ag22 S4 117.21(7) . 3_666 ?
S2 Ag22 Ag1 82.94(5) . 3_666 ?
S7 Ag22 Ag1 160.59(5) . 3_666 ?
S4 Ag22 Ag1 49.92(5) 3_666 3_666 ?
S2 Ag22 Ag19 159.38(5) . . ?
S7 Ag22 Ag19 50.02(5) . . ?
S4 Ag22 Ag19 84.46(5) 3_666 . ?
Ag1 Ag22 Ag19 110.85(3) 3_666 . ?
S2 Ag22 Ag3 122.54(5) . . ?
S7 Ag22 Ag3 61.26(5) . . ?
S4 Ag22 Ag3 62.52(5) 3_666 . ?
Ag1 Ag22 Ag3 111.64(3) 3_666 . ?
Ag19 Ag22 Ag3 67.85(2) . . ?
S2 Ag22 Ag18 49.34(5) . . ?
S7 Ag22 Ag18 83.57(5) . . ?
S4 Ag22 Ag18 159.17(5) 3_666 . ?
Ag1 Ag22 Ag18 109.69(3) 3_666 . ?
Ag19 Ag22 Ag18 110.29(2) . . ?
Ag3 Ag22 Ag18 135.95(3) . . ?
S2 Ag22 Ag5 60.21(5) . . ?
S7 Ag22 Ag5 63.73(5) . . ?
S4 Ag22 Ag5 121.01(5) 3_666 . ?
Ag1 Ag22 Ag5 133.79(3) 3_666 . ?
Ag19 Ag22 Ag5 112.84(3) . . ?
Ag3 Ag22 Ag5 72.83(3) . . ?
Ag18 Ag22 Ag5 67.89(2) . . ?
S2 Ag22 Ag25 62.12(5) . 3_666 ?
S7 Ag22 Ag25 123.51(5) . 3_666 ?
S4 Ag22 Ag25 60.30(5) 3_666 3_666 ?
Ag1 Ag22 Ag25 66.16(2) 3_666 3_666 ?
Ag19 Ag22 Ag25 136.85(3) . 3_666 ?
Ag3 Ag22 Ag25 73.74(2) . 3_666 ?
Ag18 Ag22 Ag25 110.79(3) . 3_666 ?
Ag5 Ag22 Ag25 71.99(2) . 3_666 ?
S5 Ag23 S2 118.20(7) . 3_666 ?
S5 Ag23 S3 115.01(7) . . ?
S2 Ag23 S3 118.93(7) 3_666 . ?
S5 Ag23 Ag18 161.00(5) . 3_666 ?
S2 Ag23 Ag18 50.33(5) 3_666 3_666 ?
S3 Ag23 Ag18 83.25(5) . 3_666 ?
S5 Ag23 Ag19 78.97(5) . . ?
S2 Ag23 Ag19 162.24(5) 3_666 . ?
S3 Ag23 Ag19 50.28(5) . . ?
Ag18 Ag23 Ag19 111.92(3) 3_666 . ?
S5 Ag23 Ag1 49.75(5) . . ?
S2 Ag23 Ag1 82.39(5) 3_666 . ?
S3 Ag23 Ag1 158.44(5) . . ?
Ag18 Ag23 Ag1 111.26(3) 3_666 . ?
Ag19 Ag23 Ag1 108.32(3) . . ?
S5 Ag23 Ag6 68.04(5) . . ?
S2 Ag23 Ag6 58.76(5) 3_666 . ?
S3 Ag23 Ag6 122.80(5) . . ?
Ag18 Ag23 Ag6 107.47(3) 3_666 . ?
Ag19 Ag23 Ag6 137.77(3) . . ?
Ag1 Ag23 Ag6 69.44(2) . . ?
S5 Ag23 Ag11 61.21(5) . . ?
S2 Ag23 Ag11 121.64(5) 3_666 . ?
S3 Ag23 Ag11 64.09(5) . . ?
Ag18 Ag23 Ag11 136.44(3) 3_666 . ?
Ag19 Ag23 Ag11 69.22(2) . . ?
Ag1 Ag23 Ag11 108.97(3) . . ?
Ag6 Ag23 Ag11 72.03(3) . . ?
S5 Ag23 Ag9 127.22(5) . . ?
S2 Ag23 Ag9 66.17(5) 3_666 . ?
S3 Ag23 Ag9 58.69(5) . . ?
Ag18 Ag23 Ag9 65.74(2) 3_666 . ?
Ag19 Ag23 Ag9 108.16(3) . . ?
Ag1 Ag23 Ag9 141.17(3) . . ?
Ag6 Ag23 Ag9 74.81(2) . . ?
Ag11 Ag23 Ag9 72.63(3) . . ?
N3 Ag24 S9 123.2(2) . . ?
N3 Ag24 S4 106.2(2) . . ?
S9 Ag24 S4 107.92(7) . . ?
N3 Ag24 S13 112.0(2) . . ?
S9 Ag24 S13 102.02(8) . . ?
S4 Ag24 S13 103.90(7) . . ?
N3 Ag24 Ag2 109.1(2) . 3_666 ?
S9 Ag24 Ag2 51.67(5) . 3_666 ?
S4 Ag24 Ag2 65.29(5) . 3_666 ?
S13 Ag24 Ag2 138.87(6) . 3_666 ?
N3 Ag24 Ag25 97.98(19) . . ?
S9 Ag24 Ag25 138.23(6) . . ?
S4 Ag24 Ag25 61.42(5) . . ?
S13 Ag24 Ag25 50.36(5) . . ?
Ag2 Ag24 Ag25 124.97(3) 3_666 . ?
N3 Ag24 Ag1 154.8(2) . . ?
S9 Ag24 Ag1 76.38(5) . . ?
S4 Ag24 Ag1 49.21(5) . . ?
S13 Ag24 Ag1 74.72(5) . . ?
Ag2 Ag24 Ag1 68.84(2) 3_666 . ?
Ag25 Ag24 Ag1 66.87(2) . . ?
N3 Ag24 Ag16 146.9(2) . . ?
S9 Ag24 Ag16 53.67(6) . . ?
S4 Ag24 Ag16 105.41(5) . . ?
S13 Ag24 Ag16 49.85(6) . . ?
Ag2 Ag24 Ag16 92.98(3) 3_666 . ?
Ag25 Ag24 Ag16 88.52(3) . . ?
Ag1 Ag24 Ag16 56.29(2) . . ?
S8 Ag25 S13 160.25(8) 3_666 . ?
S8 Ag25 S4 91.84(7) 3_666 . ?
S13 Ag25 S4 102.42(7) . . ?
S8 Ag25 Ag24 125.99(6) 3_666 . ?
S13 Ag25 Ag24 57.41(6) . . ?
S4 Ag25 Ag24 52.76(4) . . ?
S8 Ag25 Ag22 75.16(5) 3_666 3_666 ?
S13 Ag25 Ag22 124.49(6) . 3_666 ?
S4 Ag25 Ag22 51.10(4) . 3_666 ?
Ag24 Ag25 Ag22 100.52(3) . 3_666 ?
S8 Ag25 Ag6 140.15(6) 3_666 . ?
S13 Ag25 Ag6 47.61(6) . . ?
S4 Ag25 Ag6 107.50(5) . . ?
Ag24 Ag25 Ag6 92.71(3) . . ?
Ag22 Ag25 Ag6 90.12(3) 3_666 . ?
S8 Ag25 Ag1 127.16(6) 3_666 . ?
S13 Ag25 Ag1 72.08(6) . . ?
S4 Ag25 Ag1 44.34(4) . . ?
Ag24 Ag25 Ag1 56.82(2) . . ?
Ag22 Ag25 Ag1 55.210(19) 3_666 . ?
Ag6 Ag25 Ag1 63.17(2) . . ?
Ag18 S2 Ag22 75.49(6) . . ?
Ag18 S2 Ag23 73.06(6) . 3_666 ?
Ag22 S2 Ag23 83.13(6) . 3_666 ?
Ag18 S2 Ag13 75.30(6) . . ?
Ag22 S2 Ag13 131.56(8) . . ?
Ag23 S2 Ag13 123.01(8) 3_666 . ?
Ag18 S2 Ag6 139.10(9) . 3_666 ?
Ag22 S2 Ag6 114.55(7) . 3_666 ?
Ag23 S2 Ag6 69.33(5) 3_666 3_666 ?
Ag13 S2 Ag6 112.91(7) . 3_666 ?
Ag18 S2 Ag5 80.63(6) . . ?
Ag22 S2 Ag5 68.80(5) . . ?
Ag23 S2 Ag5 145.54(8) 3_666 . ?
Ag13 S2 Ag5 68.95(5) . . ?
Ag6 S2 Ag5 140.26(8) 3_666 . ?
Ag19 S3 Ag21 74.10(6) . 3_666 ?
Ag19 S3 Ag23 73.20(6) . . ?
Ag21 S3 Ag23 81.77(6) 3_666 . ?
Ag19 S3 Ag15 73.70(6) . . ?
Ag21 S3 Ag15 128.29(8) 3_666 . ?
Ag23 S3 Ag15 124.65(8) . . ?
Ag19 S3 Ag9 141.66(8) . . ?
Ag21 S3 Ag9 110.92(8) 3_666 . ?
Ag23 S3 Ag9 70.19(5) . . ?
Ag15 S3 Ag9 119.51(7) . . ?
Ag19 S3 Ag4 77.46(6) . . ?
Ag21 S3 Ag4 66.38(5) 3_666 . ?
Ag23 S3 Ag4 141.46(8) . . ?
Ag15 S3 Ag4 67.87(5) . . ?
Ag9 S3 Ag4 140.40(8) . . ?
Ag1 S4 Ag21 73.20(6) . . ?
Ag1 S4 Ag22 73.60(6) . 3_666 ?
Ag21 S4 Ag22 81.24(6) . 3_666 ?
Ag1 S4 Ag24 74.20(6) . . ?
Ag21 S4 Ag24 125.13(8) . . ?
Ag22 S4 Ag24 128.44(8) 3_666 . ?
Ag1 S4 Ag25 77.44(6) . . ?
Ag21 S4 Ag25 142.67(8) . . ?
Ag22 S4 Ag25 68.60(5) 3_666 . ?
Ag24 S4 Ag25 65.82(5) . . ?
Ag1 S4 Ag4 137.69(8) . 3_666 ?
Ag21 S4 Ag4 65.97(5) . 3_666 ?
Ag22 S4 Ag4 109.45(7) 3_666 3_666 ?
Ag24 S4 Ag4 121.50(7) . 3_666 ?
Ag25 S4 Ag4 144.26(8) . 3_666 ?
Ag1 S5 Ag16 75.76(6) . . ?
Ag1 S5 Ag20 74.87(6) . . ?
Ag16 S5 Ag20 129.03(9) . . ?
Ag1 S5 Ag23 74.73(6) . . ?
Ag16 S5 Ag23 124.47(9) . . ?
Ag20 S5 Ag23 85.79(6) . . ?
Ag1 S5 Ag14 140.35(9) . . ?
Ag16 S5 Ag14 114.84(8) . . ?
Ag20 S5 Ag14 69.35(5) . . ?
Ag23 S5 Ag14 118.01(7) . . ?
Ag1 S5 Ag11 138.68(9) . . ?
Ag16 S5 Ag11 111.65(7) . . ?
Ag20 S5 Ag11 118.00(7) . . ?
Ag23 S5 Ag11 67.91(5) . . ?
Ag14 S5 Ag11 75.57(5) . . ?
Ag18 S6 Ag20 72.98(6) . . ?
Ag18 S6 Ag21 74.45(6) . . ?
Ag20 S6 Ag21 83.48(6) . . ?
Ag18 S6 Ag8 74.68(6) . 3_666 ?
Ag20 S6 Ag8 121.00(8) . 3_666 ?
Ag21 S6 Ag8 131.57(8) . 3_666 ?
Ag18 S6 Ag10 138.93(9) . . ?
Ag20 S6 Ag10 68.72(5) . . ?
Ag21 S6 Ag10 114.43(7) . . ?
Ag8 S6 Ag10 113.44(8) 3_666 . ?
Ag18 S6 Ag7 78.62(6) . 3_666 ?
Ag20 S6 Ag7 144.59(8) . 3_666 ?
Ag21 S6 Ag7 68.67(5) . 3_666 ?
Ag8 S6 Ag7 69.31(5) 3_666 3_666 ?
Ag10 S6 Ag7 142.45(8) . 3_666 ?
Ag18 S6 Ag2 142.00(9) . 3_666 ?
Ag20 S6 Ag2 113.83(7) . 3_666 ?
Ag21 S6 Ag2 69.60(5) . 3_666 ?
Ag8 S6 Ag2 122.06(7) 3_666 3_666 ?
Ag10 S6 Ag2 70.09(5) . 3_666 ?
Ag7 S6 Ag2 77.26(5) 3_666 3_666 ?
Ag19 S7 Ag22 74.24(6) . . ?
Ag19 S7 Ag20 73.20(6) . . ?
Ag22 S7 Ag20 80.79(6) . . ?
Ag19 S7 Ag17 72.62(6) . . ?
Ag22 S7 Ag17 130.04(8) . . ?
Ag20 S7 Ag17 122.46(8) . . ?
Ag19 S7 Ag12 140.44(9) . . ?
Ag22 S7 Ag12 110.75(8) . . ?
Ag20 S7 Ag12 69.24(5) . . ?
Ag17 S7 Ag12 118.68(8) . . ?
Ag19 S7 Ag3 78.69(6) . . ?
Ag22 S7 Ag3 67.00(5) . . ?
Ag20 S7 Ag3 141.89(8) . . ?
Ag17 S7 Ag3 70.62(6) . . ?
Ag12 S7 Ag3 140.41(8) . . ?
C16 S8 Ag5 119.7(4) . . ?
C16 S8 Ag3 116.4(4) . . ?
Ag5 S8 Ag3 97.57(8) . . ?
C16 S8 Ag25 121.4(4) . 3_666 ?
Ag5 S8 Ag25 97.96(8) . 3_666 ?
Ag3 S8 Ag25 99.17(8) . 3_666 ?
C21 S9 Ag10 115.6(3) . . ?
C21 S9 Ag2 115.0(3) . 3_666 ?
Ag10 S9 Ag2 85.97(7) . 3_666 ?
C21 S9 Ag24 119.3(3) . . ?
Ag10 S9 Ag24 125.09(9) . . ?
Ag2 S9 Ag24 71.73(6) 3_666 . ?
C21 S9 Ag16 121.8(3) . . ?
Ag10 S9 Ag16 74.59(7) . . ?
Ag2 S9 Ag16 122.97(8) 3_666 . ?
Ag24 S9 Ag16 77.08(7) . . ?
C12 S10 Ag11 117.6(4) . . ?
C12 S10 Ag9 115.5(4) . . ?
Ag11 S10 Ag9 100.16(8) . . ?
C12 S10 Ag6 119.7(3) . . ?
Ag11 S10 Ag6 97.60(9) . . ?
Ag9 S10 Ag6 102.98(9) . . ?
C25 S11 Ag14 121.2(4) . . ?
C25 S11 Ag10 120.1(3) . . ?
Ag14 S11 Ag10 95.66(9) . . ?
C25 S11 Ag12 114.4(4) . . ?
Ag14 S11 Ag12 98.66(8) . . ?
Ag10 S11 Ag12 102.95(9) . . ?
C37 S12 Ag3 113.7(3) . . ?
C37 S12 Ag4 115.6(3) . . ?
Ag3 S12 Ag4 87.49(8) . . ?
C37 S12 Ag15 119.5(3) . . ?
Ag3 S12 Ag15 126.45(9) . . ?
Ag4 S12 Ag15 75.50(7) . . ?
C37 S12 Ag17 118.4(3) . . ?
Ag3 S12 Ag17 78.50(7) . . ?
Ag4 S12 Ag17 125.47(9) . . ?
Ag15 S12 Ag17 71.95(6) . . ?
C17 S13 Ag6 112.6(3) . . ?
C17 S13 Ag25 114.8(3) . . ?
Ag6 S13 Ag25 84.70(7) . . ?
C17 S13 Ag16 121.8(3) . . ?
Ag6 S13 Ag16 75.50(7) . . ?
Ag25 S13 Ag16 123.41(9) . . ?
C17 S13 Ag24 120.7(3) . . ?
Ag6 S13 Ag24 126.68(9) . . ?
Ag25 S13 Ag24 72.23(6) . . ?
Ag16 S13 Ag24 78.55(7) . . ?
C4 S14 Ag2 117.7(4) . . ?
C4 S14 Ag7 119.6(4) . . ?
Ag2 S14 Ag7 97.69(9) . . ?
C4 S14 Ag4 116.3(4) . . ?
Ag2 S14 Ag4 102.37(9) . . ?
Ag7 S14 Ag4 99.79(8) . . ?
C8 S15 Ag9 112.0(3) . . ?
C8 S15 Ag7 111.1(3) . . ?
Ag9 S15 Ag7 84.74(8) . . ?
C8 S15 Ag13 123.1(3) . 3_666 ?
Ag9 S15 Ag13 70.79(6) . 3_666 ?
Ag7 S15 Ag13 125.44(9) . 3_666 ?
C8 S15 Ag8 125.3(3) . . ?
Ag9 S15 Ag8 122.68(9) . . ?
Ag7 S15 Ag8 75.27(7) . . ?
Ag13 S15 Ag8 78.51(7) 3_666 . ?
C29 S16 Ag11 110.9(4) . . ?
C29 S16 Ag14 108.4(4) . . ?
Ag11 S16 Ag14 94.60(9) . . ?
C29 S16 Ag17 125.8(4) . . ?
Ag11 S16 Ag17 123.26(9) . . ?
Ag14 S16 Ag17 71.79(7) . . ?
C29 S16 Ag15 128.5(4) . . ?
Ag11 S16 Ag15 72.75(7) . . ?
Ag14 S16 Ag15 122.79(9) . . ?
Ag17 S16 Ag15 70.62(6) . . ?
C33 S17 Ag5 112.8(4) . . ?
C33 S17 Ag12 115.0(5) . . ?
Ag5 S17 Ag12 85.09(8) . . ?
C33 S17 Ag8 120.6(4) . 3_666 ?
Ag5 S17 Ag8 126.49(9) . 3_666 ?
Ag12 S17 Ag8 71.30(7) . 3_666 ?
C33 S17 Ag13 120.0(5) . . ?
Ag5 S17 Ag13 75.63(7) . . ?
Ag12 S17 Ag13 124.99(9) . . ?
Ag8 S17 Ag13 80.02(8) 3_666 . ?
C41 N1 C45 117.9(14) . . ?
C41 N1 Ag17 120.9(11) . . ?
C45 N1 Ag17 121.2(12) . . ?
C46 N2 C50 116.3(10) . . ?
C46 N2 Ag16 120.5(8) . . ?
C50 N2 Ag16 122.6(8) . . ?
C51 N3 C55 116.5(9) . . ?
C51 N3 Ag24 118.6(6) . . ?
C55 N3 Ag24 124.1(7) . . ?
C56 N4 C60 115.0(12) . . ?
C56 N4 Ag8 124.4(10) . . ?
C60 N4 Ag8 119.1(8) . . ?
C61 N5 C65 119.0(10) . . ?
C61 N5 Ag15 122.9(8) . . ?
C65 N5 Ag15 117.9(7) . . ?
C66 N6 C70 115.2(9) . . ?
C66 N6 Ag13 125.4(7) . . ?
C70 N6 Ag13 118.9(7) . . ?
C71 N7 C75 113.6(17) . . ?
C80 N8 C76 112(3) . . ?
C16 C1 H1A 109.5 . . ?
C16 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
C16 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
C16 C2 H2A 109.5 . . ?
C16 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
C16 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
C16 C3 H3A 109.5 . . ?
C16 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
C16 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
C5 C4 C6 111.7(11) . . ?
C5 C4 C7 113.5(12) . . ?
C6 C4 C7 108.0(11) . . ?
C5 C4 S14 107.8(8) . . ?
C6 C4 S14 108.5(8) . . ?
C7 C4 S14 107.0(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
C4 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C4 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
C4 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
C9 C8 C10 113.7(13) . . ?
C9 C8 C11 110.3(13) . . ?
C10 C8 C11 108.8(12) . . ?
C9 C8 S15 108.1(8) . . ?
C10 C8 S15 108.9(8) . . ?
C11 C8 S15 106.8(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
C8 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 111.1(10) . . ?
C13 C12 C15 109.7(9) . . ?
C14 C12 C15 111.7(10) . . ?
C13 C12 S10 108.5(7) . . ?
C14 C12 S10 107.8(7) . . ?
C15 C12 S10 108.0(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C16 C1 110.4(11) . . ?
C2 C16 C3 111.5(12) . . ?
C1 C16 C3 112.1(11) . . ?
C2 C16 S8 107.9(8) . . ?
C1 C16 S8 108.1(8) . . ?
C3 C16 S8 106.6(8) . . ?
C20 C17 C19 112.8(9) . . ?
C20 C17 C18 109.9(9) . . ?
C19 C17 C18 111.6(8) . . ?
C20 C17 S13 108.9(6) . . ?
C19 C17 S13 108.0(6) . . ?
C18 C17 S13 105.3(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 113.3(10) . . ?
C23 C21 C24 111.2(10) . . ?
C22 C21 C24 109.4(9) . . ?
C23 C21 S9 109.2(7) . . ?
C22 C21 S9 108.0(7) . . ?
C24 C21 S9 105.4(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 111.4(11) . . ?
C28 C25 C26 110.7(10) . . ?
C27 C25 C26 111.9(11) . . ?
C28 C25 S11 108.5(8) . . ?
C27 C25 S11 106.4(7) . . ?
C26 C25 S11 107.8(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 109.5(11) . . ?
C31 C29 C30 111.6(11) . . ?
C32 C29 C30 111.5(12) . . ?
C31 C29 S16 109.1(8) . . ?
C32 C29 S16 107.9(8) . . ?
C30 C29 S16 107.2(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36A C33 C34 122(2) . . ?
C35 C33 C34 124.0(17) . . ?
C35 C33 C36 110(3) . . ?
C34 C33 C36 95.9(13) . . ?
C36A C33 C35A 113(3) . . ?
C34 C33 C35A 96.2(17) . . ?
C36A C33 S17 113.8(17) . . ?
C35 C33 S17 110.7(12) . . ?
C34 C33 S17 109.3(8) . . ?
C36 C33 S17 104.0(10) . . ?
C35A C33 S17 98.8(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35A H35Z 109.5 . . ?
C33 C35A H35D 109.5 . . ?
H35Z C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35Z C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39A C37 C38A 115.8(11) . . ?
C39 C37 C38 112.3(13) . . ?
C39 C37 C40 110.1(12) . . ?
C38 C37 C40 104.3(11) . . ?
C39A C37 C40A 109.5(11) . . ?
C38A C37 C40A 105.0(10) . . ?
C39A C37 S12 113.1(12) . . ?
C39 C37 S12 117.3(15) . . ?
C38A C37 S12 107.3(8) . . ?
C38 C37 S12 106.1(12) . . ?
C40 C37 S12 105.7(11) . . ?
C40A C37 S12 105.4(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N1 C41 C42 128(2) . . ?
N1 C41 H41 116.2 . . ?
C42 C41 H41 116.2 . . ?
C43 C42 C41 120(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 121(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 115(2) . . ?
C45 C44 H44 122.4 . . ?
C43 C44 H44 122.4 . . ?
N1 C45 C44 118(2) . . ?
N1 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
N2 C46 C47 123.4(12) . . ?
N2 C46 H46 118.3 . . ?
C47 C46 H46 118.3 . . ?
C48 C47 C46 117.3(13) . . ?
C48 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
C49 C48 C47 121.0(12) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 117.2(14) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 H49 121.4 . . ?
N2 C50 C49 124.7(13) . . ?
N2 C50 H50 117.6 . . ?
C49 C50 H50 117.6 . . ?
N3 C51 C52 124.2(10) . . ?
N3 C51 H51 117.9 . . ?
C52 C51 H51 117.9 . . ?
C53 C52 C51 118.7(11) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 119.3(11) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 119.3(10) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
N3 C55 C54 121.9(10) . . ?
N3 C55 H55 119.0 . . ?
C54 C55 H55 119.0 . . ?
N4 C56 C57 122.7(17) . . ?
N4 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C58 C57 C56 118.1(17) . . ?
C58 C57 H57 121.0 . . ?
C56 C57 H57 121.0 . . ?
C59 C58 C57 120.2(17) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 118(2) . . ?
C58 C59 H59 121.2 . . ?
C60 C59 H59 121.2 . . ?
N4 C60 C59 126.2(16) . . ?
N4 C60 H60 116.9 . . ?
C59 C60 H60 116.9 . . ?
N5 C61 C62 121.6(12) . . ?
N5 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C63 C62 C61 116.7(13) . . ?
C63 C62 H62 121.7 . . ?
C61 C62 H62 121.7 . . ?
C62 C63 C64 122.3(12) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 117.2(14) . . ?
C65 C64 H64 121.4 . . ?
C63 C64 H64 121.4 . . ?
N5 C65 C64 123.2(13) . . ?
N5 C65 H65 118.4 . . ?
C64 C65 H65 118.4 . . ?
N6 C66 C67 123.8(11) . . ?
N6 C66 H66 118.1 . . ?
C67 C66 H66 118.1 . . ?
C68 C67 C66 119.1(11) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C69 C68 C67 119.0(12) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C70 118.9(11) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
N6 C70 C69 123.9(10) . . ?
N6 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
N7 C71 C72 121(2) . . ?
N7 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C73 C72 C71 117(3) . . ?
C73 C72 H72 121.4 . . ?
C71 C72 H72 121.4 . . ?
C72 C73 C74 121.3(19) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 111(2) . . ?
C75 C74 H74 124.5 . . ?
C73 C74 H74 124.5 . . ?
C74 C75 N7 133(2) . . ?
C74 C75 H75 113.6 . . ?
N7 C75 H75 113.6 . . ?
C77 C76 N8 121(3) . . ?
C77 C76 H76 119.5 . . ?
N8 C76 H76 119.5 . . ?
C76 C77 C78 121(3) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C79 C78 C77 117(3) . . ?
C79 C78 H78 121.3 . . ?
C77 C78 H78 121.3 . . ?
C78 C79 C80 122(4) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
N8 C80 C79 125(4) . . ?
N8 C80 H80 117.3 . . ?
C79 C80 H80 117.3 . . ?
F2 B1 F4 115.0(17) . . ?
F2 B1 F1 115.3(17) . . ?
F4 B1 F1 115.2(15) . . ?
F2 B1 F3 100.8(17) . . ?
F4 B1 F3 104.3(16) . . ?
F1 B1 F3 103.7(17) . . ?
F5 B2 F7 38(3) . . ?
F5 B2 F8 110(2) . . ?
F7 B2 F8 112(2) . . ?
F5 B2 F6 109(2) . . ?
F7 B2 F6 111(2) . . ?
F8 B2 F6 136(2) . . ?
F7 F5 B2 71(2) . . ?
F5 F7 B2 70(2) . . ?
F7A B2A F6A 121(2) . . ?
F7A B2A F8A 115(2) . . ?
F6A B2A F8A 104(3) . . ?
F7A B2A F5A 87(3) . . ?
F6A B2A F5A 112.1(19) . . ?
F8A B2A F5A 118(2) . . ?
C101 O101 C102 120(4) . 4_575 ?
O102 C102 O101 154(5) . 4_676 ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.154

