# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_23112_rn_tus25_hexagonal_90k_0_a
_audit_block_doi                 10.5517/ccdc.csd.cc2jyrcm
_database_code_depnum_ccdc_archive 'CCDC 2352291'
loop_
_audit_author_name
_audit_author_address
'Jin Sakai'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
; 
Olex2 1.5 
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H72 Ag12 F18 N18 O12 S6'
_chemical_formula_sum            'C60 H72 Ag12 F18 N18 O12 S6'
_chemical_formula_weight         3066.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   30.4190(6)
_cell_length_b                   30.4190(6)
_cell_length_c                   11.1141(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8906.2(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    2.113
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            93448
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.706
_diffrn_reflns_theta_max         24.706
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14090
_reflns_number_total             20162
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.039
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 
; 
 Twinning involves inversion, so Flack parameter cannot be determined 
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         20162
_refine_ls_number_restraints     1552
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2137
_refine_special_details          
; 
 Refined as a 4-component inversion twin. 
;
_olex2_refinement_description    
; 
1. Twinned data refinement 
 Scales: 0.30(11) 
 0.25(5) 0.21(9) 0.24(5) 
2. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
3. Restrained distances 
 C57-C60 = C58-C60 = C59-C60 
 1.53 with sigma of 0.01 
 C49-C50 = C51-C49 = C52-C49 = C44-C43 = C45-C43 = C43-C46 
 1.53 with sigma of 0.01 
 S4-C45 
 2.9 with sigma of 0.02 
 C43-C46 = C45-C43 = C44-C43 
 1.53 with sigma of 0.01 
 C45-C44 
 2.6 with sigma of 0.02 
 C24-C21 = C22-C21 = C23-C21 
 1.53 with sigma of 0.01 
 C24-C22 
 2.4 with sigma of 0.02 
 O9-C29 = O10-C29 
 1.22 with sigma of 0.02 
 C30-C29 
 1.53 with sigma of 0.01 
 F14-C30 = F15-C30 = F13-C30 
 1.31 with sigma of 0.02 
 C56-F18 = C56-F17 = C56-F16 
 1.31 with sigma of 0.02 
 F10-C54 = F12-C54 = F11-C54 
 1.31 with sigma of 0.02 
 F7-C48 = F9-C48 = F8-C48 
 1.31 with sigma of 0.02 
 C15-C16 = C14-C16 = C13-C16 
 1.53 with sigma of 0.01 
 F4-C20 = F6-C20 = F5-C20 
 1.31 with sigma of 0.02 
 F1-C18 = F3-C18 = F2-C18 
 1.31 with sigma of 0.02 
 F8-F9 = F9-F7 
 2.2 with sigma of 0.02 
 F7-F8 
 2.2 with sigma of 0.02 
 F10-F11 = F11-F12 
 2.2 with sigma of 0.02 
 F12-F10 
 2.2 with sigma of 0.02 
 F1-F3 = F3-F2 
 2.2 with sigma of 0.02 
 F1-F2 
 2.2 with sigma of 0.02 
 F6-F4 = F4-F5 
 2.2 with sigma of 0.02 
 F6-F5 
 2.2 with sigma of 0.02 
 C26-C25 
 1.53 with sigma of 0.01 
 H13B-H14C 
 2.01 with sigma of 0.01 
4. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
5. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
Uanis(S12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 
Uanis(O10) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C52) 
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq, 
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 
0.003 and sigma for terminal atoms of 0.006 
Uanis(C50) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28) 
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(F16) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) 
\\sim Ueq, Uanis(S6) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and 
sigma for terminal atoms of 0.02 
Uanis(S10) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for 
terminal atoms of 0.01 
Uanis(S6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 
Uanis(S4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(C18) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim 
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 
Uanis(N8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(N17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(N16) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N15) 
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C35) \\sim Ueq, 
Uanis(N13) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(C34) 
\\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, 
Uanis(N10) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for 
terminal atoms of 0.02 
Uanis(C53) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C11) 
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C6) \\sim Ueq, 
Uanis(N4) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 
Uanis(N3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C9) \\sim 
Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma 
of 0.003 and sigma for terminal atoms of 0.006 
Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) 
\\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F8) \\sim Ueq, 
Uanis(O4) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for 
terminal atoms of 0.01 
Uanis(C33) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(O11) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
Uanis(S1) \\sim Ueq, Uanis(S8) \\sim Ueq, Uanis(S10) \\sim Ueq: with sigma of 
0.003 and sigma for terminal atoms of 0.006 
Uanis(N18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 
0.005 and sigma for terminal atoms of 0.01 
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(S12) = Uanis(S4) 
6.a Me refined with riding coordinates: 
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C44(H44A,H44B, 
 H44C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C57(H57A, 
 H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C) 
6.b Aromatic/amide H refined with riding coordinates: 
 C12(H12), C10(H10), C11(H11), C7(H7), C8(H8), C9(H9), C2(H2), C3(H3), C1(H1), 
 C32(H32), C31(H31), C33(H33), C42(H42), C40(H40), C41(H41), C39(H39), C37(H37), 
  C38(H38) 
6.c Fitted pentagon refined as free rotating group: 
 N1(C12,N2,C10,C11), N6(C7,C8,N7,C9), N9(C2,N8,C3,C1), N11(C32,C31,N10,C33), 
 N16(C42,N15,C40,C41), N18(C39,N17,C37,C38) 
6.d Fitted hexagon refined as free rotating group: 
 C5(N5,C6,N4,C4,N3), C36(N13,C35,N12,C34,N14) 
6.e Idealised Me refined as rotating group: 
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B, 
 H23C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C51(H51A, 
 H51B,H51C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.72906(14) 0.38349(14) 0.5573(3) 0.0385(10) Uani 1 1 d . U . . .
Ag2 Ag 0.61397(16) 0.42213(14) 0.3871(4) 0.0354(10) Uani 1 1 d . U . . .
Ag3 Ag 0.67826(13) 0.39623(13) 0.2058(3) 0.0383(9) Uani 1 1 d . U . . .
Ag4 Ag 0.52441(15) 0.28059(17) 0.3759(4) 0.0394(10) Uani 1 1 d . U . . .
Ag5 Ag 1.05164(15) 0.98904(14) 0.6493(5) 0.0588(14) Uani 1 1 d . U . . .
Ag6 Ag 0.98880(14) 0.93773(14) 0.3002(5) 0.0618(14) Uani 1 1 d . U . . .
Ag7 Ag 0.85761(15) 0.94485(16) 0.4831(5) 0.0658(16) Uani 1 1 d . U . . .
Ag8 Ag 0.91272(15) 0.85805(16) 0.4692(5) 0.0624(15) Uani 1 1 d . U . . .
Ag9 Ag 0.39637(12) 0.71807(12) 0.6862(2) 0.0221(7) Uani 1 1 d . U . . .
Ag10 Ag 0.47602(12) 0.72031(13) 0.5193(3) 0.0254(8) Uani 1 1 d . U . . .
Ag11 Ag 0.38431(13) 0.65487(13) 0.3366(2) 0.0234(8) Uani 1 1 d . U . . .
Ag12 Ag 0.38696(13) 0.57859(12) 0.5073(3) 0.0268(8) Uani 1 1 d . U . . .
S1 S 0.8999(4) 0.9183(4) 0.3341(11) 0.040(2) Uani 1 1 d . U . . .
S4 S 0.9827(4) 0.9012(4) 0.6239(10) 0.0400(16) Uani 1 1 d D U . . .
S6 S 0.4151(3) 0.6487(3) 0.6570(8) 0.0153(16) Uani 1 1 d . U . . .
S8 S 0.4334(4) 0.7476(4) 0.3670(8) 0.020(2) Uani 1 1 d . U . . .
S10 S 0.6872(4) 0.4347(4) 0.5274(12) 0.035(2) Uani 1 1 d . U . . .
F1 F 0.6583(10) 0.5487(13) 0.071(3) 0.127(9) Uani 1 1 d D U . . .
F2 F 0.7339(13) 0.5965(11) 0.143(3) 0.129(10) Uani 1 1 d D U . . .
F3 F 0.7228(15) 0.5595(13) -0.032(3) 0.120(9) Uani 1 1 d D U . . .
F4 F 0.8660(11) 0.5249(11) 0.785(3) 0.101(8) Uani 1 1 d D U . . .
F5 F 0.9249(11) 0.5367(12) 0.658(3) 0.101(8) Uani 1 1 d D U . . .
F6 F 0.8985(11) 0.4760(11) 0.786(3) 0.110(8) Uani 1 1 d D U . . .
F7 F 1.2154(13) 1.0104(10) 0.809(4) 0.120(9) Uani 1 1 d D U . . .
F8 F 1.1951(13) 0.9340(12) 0.743(3) 0.107(8) Uani 1 1 d D U . . .
F9 F 1.1657(12) 0.9469(14) 0.914(3) 0.105(8) Uani 1 1 d D U . . .
F10 F 0.9901(12) 0.7986(11) 0.052(3) 0.107(9) Uani 1 1 d D U . . .
F11 F 0.9596(11) 0.7476(10) 0.206(3) 0.098(8) Uani 1 1 d D U . . .
F12 F 0.9103(10) 0.7614(13) 0.090(4) 0.126(9) Uani 1 1 d D U . . .
F13 F 0.5497(11) 0.6651(13) 0.210(4) 0.127(9) Uani 1 1 d D U . . .
F14 F 0.5248(13) 0.5953(14) 0.236(3) 0.093(7) Uani 1 1 d D U . . .
F15 F 0.4958(11) 0.6126(14) 0.084(2) 0.080(7) Uani 1 1 d D U . . .
F16 F 0.5393(10) 0.8577(12) 0.915(3) 0.090(8) Uani 1 1 d D U . . .
F17 F 0.5877(11) 0.8809(10) 0.766(2) 0.091(8) Uani 1 1 d D U . . .
F18 F 0.5753(12) 0.8155(12) 0.881(3) 0.099(8) Uani 1 1 d D U . . .
O1 O 0.8543(11) 0.4648(12) 0.517(3) 0.050(6) Uani 1 1 d . U . . .
O2 O 0.8031(13) 0.4423(14) 0.687(3) 0.056(6) Uani 1 1 d . U . . .
O3 O 0.7189(12) 0.5223(13) 0.250(3) 0.050(6) Uani 1 1 d . U . . .
O4 O 0.6943(14) 0.4702(13) 0.086(3) 0.053(5) Uani 1 1 d . U . . .
O5 O 1.1318(13) 0.9531(14) 0.619(3) 0.062(6) Uani 1 1 d . U . . .
O6 O 1.1066(13) 0.9728(12) 0.779(3) 0.055(5) Uani 1 1 d . U . . .
O7 O 0.9490(12) 0.8145(12) 0.331(3) 0.055(6) Uani 1 1 d . U . . .
O8 O 0.9761(12) 0.8666(11) 0.170(3) 0.060(5) Uani 1 1 d . U . . .
O9 O 0.4648(13) 0.6138(13) 0.374(2) 0.036(5) Uani 1 1 d D U . . .
O10 O 0.4386(9) 0.6388(10) 0.224(2) 0.025(4) Uani 1 1 d D U . . .
O11 O 0.5209(11) 0.8028(11) 0.644(3) 0.030(4) Uani 1 1 d . U . . .
O12 O 0.4676(11) 0.7797(11) 0.805(3) 0.040(5) Uani 1 1 d . U . . .
N1 N 0.4484(8) 0.2731(10) 0.371(2) 0.035(5) Uani 1 1 d G U . . .
C12 C 0.4345(9) 0.3098(7) 0.402(3) 0.039(5) Uani 1 1 d G U . . .
H12 H 0.457276 0.344576 0.419570 0.047 Uiso 1 1 calc R U . . .
N2 N 0.3807(9) 0.2854(10) 0.404(2) 0.037(4) Uani 1 1 d G U . . .
C10 C 0.3613(8) 0.2336(9) 0.373(2) 0.039(5) Uani 1 1 d G U . . .
H10 H 0.326481 0.208393 0.367158 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4032(11) 0.2260(8) 0.353(3) 0.042(5) Uani 1 1 d G U . . .
H11 H 0.401229 0.194864 0.331149 0.051 Uiso 1 1 calc R U . . .
N6 N 0.2353(7) 0.2851(9) 0.488(2) 0.047(5) Uani 1 1 d G U . . .
C7 C 0.2019(9) 0.3014(7) 0.531(3) 0.050(5) Uani 1 1 d G U . . .
H7 H 0.211427 0.334475 0.559824 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1516(8) 0.2596(10) 0.525(3) 0.052(5) Uani 1 1 d G U . . .
H8 H 0.121626 0.259753 0.548480 0.062 Uiso 1 1 calc R U . . .
N7 N 0.1540(8) 0.2175(7) 0.478(3) 0.048(5) Uani 1 1 d G U . . .
C9 C 0.2057(9) 0.2333(9) 0.455(3) 0.049(5) Uani 1 1 d G U . . .
H9 H 0.218301 0.212734 0.422901 0.058 Uiso 1 1 calc R U . . .
N9 N 0.3968(8) 0.5115(7) 0.518(3) 0.033(5) Uani 1 1 d G U . . .
C2 C 0.3596(6) 0.4592(7) 0.519(3) 0.034(5) Uani 1 1 d G U . . .
H2 H 0.323824 0.445503 0.518560 0.041 Uiso 1 1 calc R U . . .
N8 N 0.3851(8) 0.4308(6) 0.522(3) 0.035(4) Uani 1 1 d G U . . .
C3 C 0.4381(8) 0.4656(9) 0.522(4) 0.046(5) Uani 1 1 d G U . . .
H3 H 0.464146 0.457046 0.524088 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4454(6) 0.5155(7) 0.520(4) 0.042(5) Uani 1 1 d G U . . .
H1 H 0.477150 0.546165 0.519912 0.050 Uiso 1 1 calc R U . . .
N11 N 0.6173(7) 0.7119(8) 0.516(2) 0.033(4) Uani 1 1 d G U . . .
C32 C 0.6354(7) 0.7590(8) 0.576(2) 0.034(5) Uani 1 1 d G U . . .
H32 H 0.668094 0.778909 0.610898 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5960(9) 0.7712(8) 0.576(3) 0.042(5) Uani 1 1 d G U . . .
H31 H 0.597744 0.800677 0.609776 0.050 Uiso 1 1 calc R U . . .
N10 N 0.5536(7) 0.7317(9) 0.515(3) 0.031(4) Uani 1 1 d G U . . .
C33 C 0.5667(7) 0.6950(7) 0.478(2) 0.024(4) Uani 1 1 d G U . . .
H33 H 0.545434 0.664529 0.435447 0.029 Uiso 1 1 calc R U . . .
N16 N 0.8503(7) 0.7804(7) 0.483(3) 0.043(5) Uani 1 1 d G U . . .
C42 C 0.7987(8) 0.7682(8) 0.485(3) 0.045(5) Uani 1 1 d G U . . .
H42 H 0.786865 0.791670 0.492442 0.054 Uiso 1 1 calc R U . . .
N15 N 0.7679(6) 0.7148(8) 0.472(3) 0.048(5) Uani 1 1 d G U . . .
C40 C 0.8004(9) 0.6939(7) 0.464(3) 0.051(5) Uani 1 1 d G U . . .
H40 H 0.789938 0.659007 0.454603 0.061 Uiso 1 1 calc R U . . .
C41 C 0.8513(7) 0.7345(9) 0.470(3) 0.052(5) Uani 1 1 d G U . . .
H41 H 0.880899 0.731514 0.466508 0.062 Uiso 1 1 calc R U . . .
N18 N 0.5975(10) 0.4848(8) 0.355(3) 0.039(5) Uani 1 1 d G U . . .
C39 C 0.6388(8) 0.5344(9) 0.377(3) 0.035(5) Uani 1 1 d G U . . .
H39 H 0.673746 0.544370 0.374862 0.042 Uiso 1 1 calc R U . . .
N17 N 0.6186(9) 0.5666(7) 0.402(2) 0.029(4) Uani 1 1 d G U . . .
C37 C 0.5648(9) 0.5369(11) 0.396(3) 0.050(6) Uani 1 1 d G U . . .
H37 H 0.541642 0.548765 0.409080 0.060 Uiso 1 1 calc R U . . .
C38 C 0.5518(8) 0.4864(9) 0.367(3) 0.050(6) Uani 1 1 d G U . . .
H38 H 0.518402 0.458451 0.357373 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2807(6) 0.3084(8) 0.474(2) 0.045(4) Uani 1 1 d G U . . .
N5 N 0.3054(9) 0.2838(7) 0.429(2) 0.045(5) Uani 1 1 d G U . . .
C6 C 0.3579(9) 0.3102(9) 0.416(2) 0.038(4) Uani 1 1 d G U . . .
N4 N 0.3857(6) 0.3612(9) 0.448(2) 0.035(5) Uani 1 1 d G U . . .
C4 C 0.3610(8) 0.3857(6) 0.493(2) 0.036(5) Uani 1 1 d G U . . .
N3 N 0.3085(8) 0.3593(8) 0.506(2) 0.034(4) Uani 1 1 d G U . . .
C13 C 0.5602(19) 0.4131(13) 0.111(4) 0.059(9) Uani 1 1 d D U . . .
H13A H 0.585347 0.432827 0.173301 0.089 Uiso 1 1 calc R U . . .
H13B H 0.527219 0.408907 0.133907 0.089 Uiso 1 1 calc DR U . . .
H13C H 0.571023 0.431032 0.034143 0.089 Uiso 1 1 calc R U . . .
C14 C 0.4995(14) 0.3204(19) 0.080(5) 0.075(12) Uani 1 1 d D U . . .
H14A H 0.489964 0.291736 0.134379 0.113 Uiso 1 1 calc R U . . .
H14B H 0.494532 0.308326 -0.003762 0.113 Uiso 1 1 calc R U . . .
H14C H 0.478369 0.335611 0.095717 0.113 Uiso 1 1 calc DR U . . .
C15 C 0.5831(16) 0.3504(15) -0.003(3) 0.050(9) Uani 1 1 d D U . . .
H15A H 0.608288 0.382795 -0.039035 0.074 Uiso 1 1 calc R U . . .
H15B H 0.558445 0.329282 -0.064572 0.074 Uiso 1 1 calc R U . . .
H15C H 0.600283 0.332821 0.028361 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5557(12) 0.3603(13) 0.099(4) 0.038(5) Uani 1 1 d D U . . .
C17 C 0.704(2) 0.510(2) 0.141(5) 0.065(6) Uani 1 1 d . U . . .
C18 C 0.7047(13) 0.5557(15) 0.078(3) 0.085(7) Uani 1 1 d D U . . .
C19 C 0.8455(17) 0.466(2) 0.624(5) 0.056(6) Uani 1 1 d . U . . .
C20 C 0.8851(14) 0.5023(14) 0.714(3) 0.076(7) Uani 1 1 d D U . . .
C21 C 0.4414(10) 0.6383(11) 0.801(3) 0.022(4) Uani 1 1 d D U . . .
C22 C 0.4986(11) 0.6753(12) 0.789(4) 0.043(7) Uani 1 1 d D U . . .
H22A H 0.510528 0.671003 0.710711 0.064 Uiso 1 1 calc R U . . .
H22B H 0.505364 0.710172 0.797460 0.064 Uiso 1 1 calc R U . . .
H22C H 0.516570 0.668234 0.853109 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4115(14) 0.6357(15) 0.914(3) 0.032(6) Uani 1 1 d D U . . .
H23A H 0.415208 0.614341 0.974365 0.048 Uiso 1 1 calc R U . . .
H23B H 0.375526 0.621241 0.893557 0.048 Uiso 1 1 calc R U . . .
H23C H 0.424612 0.670010 0.946473 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4400(16) 0.5871(11) 0.820(4) 0.049(7) Uani 1 1 d D U . . .
H24A H 0.404701 0.559810 0.828709 0.074 Uiso 1 1 calc R U . . .
H24B H 0.455468 0.580075 0.750880 0.074 Uiso 1 1 calc R U . . .
H24C H 0.458950 0.589128 0.893235 0.074 Uiso 1 1 calc R U . . .
C25 C 0.4753(13) 0.7805(13) 0.229(3) 0.027(5) Uani 1 1 d D U . . .
C26 C 0.4417(17) 0.7514(17) 0.123(3) 0.039(8) Uani 1 1 d D U . . .
H26A H 0.411866 0.755641 0.121962 0.059 Uiso 1 1 calc R U . . .
H26B H 0.430822 0.715259 0.131560 0.059 Uiso 1 1 calc R U . . .
H26C H 0.460761 0.764377 0.048121 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4903(18) 0.8320(13) 0.229(4) 0.037(7) Uani 1 1 d . U . . .
H27A H 0.514650 0.849190 0.163921 0.056 Uiso 1 1 calc R U . . .
H27B H 0.506350 0.846962 0.306465 0.056 Uiso 1 1 calc R U . . .
H27C H 0.460557 0.835896 0.217561 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5184(13) 0.7646(14) 0.238(3) 0.028(6) Uani 1 1 d . U . . .
H28A H 0.502406 0.727482 0.236767 0.042 Uiso 1 1 calc R U . . .
H28B H 0.541789 0.778917 0.169900 0.042 Uiso 1 1 calc R U . . .
H28C H 0.537311 0.777623 0.313476 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4665(14) 0.6261(17) 0.268(3) 0.035(4) Uani 1 1 d D U . . .
C30 C 0.5062(11) 0.6217(13) 0.195(3) 0.054(5) Uani 1 1 d D U . . .
C36 C 0.6430(8) 0.6136(6) 0.434(2) 0.037(5) Uani 1 1 d G U . . .
N13 N 0.6954(8) 0.6396(8) 0.449(2) 0.046(5) Uani 1 1 d G U . . .
C35 C 0.7207(6) 0.6908(8) 0.479(2) 0.048(5) Uani 1 1 d G U . . .
N12 N 0.6935(8) 0.7161(7) 0.494(3) 0.044(5) Uani 1 1 d G U . . .
C34 C 0.6411(8) 0.6900(9) 0.479(2) 0.035(4) Uani 1 1 d G U . . .
N14 N 0.6158(6) 0.6388(9) 0.449(2) 0.032(5) Uani 1 1 d G U . . .
C43 C 0.9757(11) 0.8670(13) 0.773(3) 0.056(6) Uani 1 1 d D U . . .
C44 C 1.0146(16) 0.8492(18) 0.785(5) 0.075(10) Uani 1 1 d D U . . .
H44A H 1.048741 0.878863 0.791529 0.112 Uiso 1 1 calc R U . . .
H44B H 1.007048 0.828254 0.857344 0.112 Uiso 1 1 calc R U . . .
H44C H 1.012831 0.829281 0.714098 0.112 Uiso 1 1 calc R U . . .
C45 C 0.9781(18) 0.9006(17) 0.879(2) 0.087(13) Uani 1 1 d D U . . .
H45A H 0.952790 0.911156 0.867762 0.131 Uiso 1 1 calc R U . . .
H45B H 0.971165 0.881372 0.954132 0.131 Uiso 1 1 calc R U . . .
H45C H 1.012073 0.930733 0.882914 0.131 Uiso 1 1 calc R U . . .
C46 C 0.9223(12) 0.8205(14) 0.762(5) 0.056(9) Uani 1 1 d D U . . .
H46A H 0.909355 0.807357 0.843006 0.085 Uiso 1 1 calc R U . . .
H46B H 0.923854 0.794139 0.714889 0.085 Uiso 1 1 calc R U . . .
H46C H 0.899683 0.830233 0.722776 0.085 Uiso 1 1 calc R U . . .
C47 C 1.137(2) 0.963(2) 0.715(5) 0.060(5) Uani 1 1 d . U . . .
C48 C 1.1791(15) 0.9609(13) 0.805(3) 0.080(6) Uani 1 1 d D U . . .
C49 C 0.8612(11) 0.8896(11) 0.189(4) 0.048(5) Uani 1 1 d D U . . .
C50 C 0.8983(14) 0.9145(15) 0.085(4) 0.050(7) Uani 1 1 d D U . . .
H50A H 0.910520 0.951046 0.085136 0.075 Uiso 1 1 calc R U . . .
H50B H 0.927076 0.908840 0.095221 0.075 Uiso 1 1 calc R U . . .
H50C H 0.881108 0.899663 0.009002 0.075 Uiso 1 1 calc R U . . .
C51 C 0.8112(13) 0.8902(18) 0.203(4) 0.056(9) Uani 1 1 d D U . . .
H51A H 0.817642 0.924873 0.191929 0.084 Uiso 1 1 calc R U . . .
H51B H 0.797185 0.877982 0.283107 0.084 Uiso 1 1 calc R U . . .
H51C H 0.786876 0.867984 0.141825 0.084 Uiso 1 1 calc R U . . .
C52 C 0.8449(14) 0.8332(11) 0.180(5) 0.050(7) Uani 1 1 d D U . . .
H52A H 0.820673 0.814443 0.244287 0.075 Uiso 1 1 calc R U . . .
H52B H 0.828744 0.819941 0.101628 0.075 Uiso 1 1 calc R U . . .
H52C H 0.874712 0.829118 0.187847 0.075 Uiso 1 1 calc R U . . .
C53 C 0.962(2) 0.826(2) 0.229(5) 0.056(5) Uani 1 1 d . U . . .
C54 C 0.9554(12) 0.7837(12) 0.145(3) 0.070(6) Uani 1 1 d D U . . .
C55 C 0.5085(15) 0.8008(15) 0.746(4) 0.030(5) Uani 1 1 d . U . . .
C56 C 0.5550(12) 0.8396(11) 0.824(3) 0.051(5) Uani 1 1 d D U . . .
C57 C 0.7476(15) 0.5204(14) 0.652(5) 0.059(10) Uani 1 1 d D U . . .
H57A H 0.746994 0.537344 0.577214 0.089 Uiso 1 1 calc R U . . .
H57B H 0.753163 0.542828 0.720310 0.089 Uiso 1 1 calc R U . . .
H57C H 0.775204 0.512622 0.647703 0.089 Uiso 1 1 calc R U . . .
C58 C 0.6917(19) 0.4401(17) 0.779(4) 0.046(8) Uani 1 1 d D U . . .
H58A H 0.658104 0.409574 0.780030 0.069 Uiso 1 1 calc R U . . .
H58B H 0.717922 0.430337 0.778178 0.069 Uiso 1 1 calc R U . . .
H58C H 0.695881 0.460543 0.850785 0.069 Uiso 1 1 calc R U . . .
C59 C 0.6578(17) 0.4893(19) 0.676(5) 0.059(9) Uani 1 1 d D U . . .
H59A H 0.660347 0.509403 0.605062 0.088 Uiso 1 1 calc R U . . .
H59B H 0.623496 0.459774 0.681287 0.088 Uiso 1 1 calc R U . . .
H59C H 0.664696 0.510194 0.748634 0.088 Uiso 1 1 calc R U . . .
C60 C 0.6969(12) 0.4711(12) 0.667(3) 0.039(5) Uani 1 1 d D U . . .
S12 S 0.5862(5) 0.3522(5) 0.2350(12) 0.0400(16) Uani 1 1 d . U . A 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 Ag1 3.017(6) 3_665 ?
Ag1 Ag1 3.017(6) 2_655 ?
Ag1 Ag2 3.031(5) 3_665 ?
Ag1 Ag4 3.206(6) 3_665 ?
Ag1 S10 2.501(12) 3_665 ?
Ag1 S10 2.477(12) . ?
Ag1 O2 2.52(4) . ?
Ag2 Ag3 3.170(6) . ?
Ag2 S10 2.587(13) . ?
Ag2 O1 2.54(4) 2_655 ?
Ag2 N18 2.23(2) . ?
Ag2 S12 2.510(13) . ?
Ag3 Ag3 3.055(6) 2_655 ?
Ag3 Ag3 3.055(6) 3_665 ?
Ag3 Ag4 3.049(5) 3_665 ?
Ag3 O4 2.44(3) . ?
Ag3 S12 2.448(13) . ?
Ag3 S12 2.468(13) 3_665 ?
Ag4 S10 2.485(13) 2_655 ?
Ag4 N1 2.21(2) . ?
Ag4 S12 2.577(13) . ?
Ag5 Ag5 3.051(7) 3_675 ?
Ag5 Ag5 3.051(7) 2_765 ?
Ag5 Ag7 3.009(6) 2_765 ?
Ag5 Ag8 3.171(7) 2_765 ?
Ag5 S4 2.454(11) 2_765 ?
Ag5 S4 2.452(11) . ?
Ag5 O6 2.44(3) . ?
Ag6 Ag6 3.029(6) 2_765 ?
Ag6 Ag6 3.029(6) 3_675 ?
Ag6 Ag7 3.212(7) 2_765 ?
Ag6 Ag8 3.025(6) . ?
Ag6 S1 2.477(11) 2_765 ?
Ag6 S1 2.490(11) . ?
Ag6 O8 2.47(3) . ?
Ag7 S1 2.468(12) . ?
Ag7 S4 2.578(12) 3_675 ?
Ag7 O5 2.52(4) 3_675 ?
Ag7 N7 2.17(2) 2_665 ?
Ag8 S1 2.545(11) . ?
Ag8 S4 2.533(12) . ?
Ag8 N16 2.173(18) . ?
Ag9 Ag9 3.061(6) 3_565 ?
Ag9 Ag9 3.061(6) 2_665 ?
Ag9 Ag10 3.025(4) . ?
Ag9 Ag12 3.160(5) 2_665 ?
Ag9 S6 2.484(10) 2_665 ?
Ag9 S6 2.468(9) . ?
Ag9 O12 2.43(3) . ?
Ag10 Ag11 3.212(5) . ?
Ag10 S6 2.546(10) . ?
Ag10 S8 2.513(11) . ?
Ag10 O11 2.58(3) . ?
Ag10 N10 2.207(16) . ?
Ag11 Ag11 3.044(6) 2_665 ?
Ag11 Ag11 3.045(6) 3_565 ?
Ag11 Ag12 3.030(5) . ?
Ag11 S8 2.469(12) . ?
Ag11 S8 2.479(11) 3_565 ?
Ag11 O10 2.31(2) . ?
Ag12 S6 2.494(10) . ?
Ag12 S8 2.579(11) 3_565 ?
Ag12 O9 2.53(3) . ?
Ag12 N9 2.209(16) . ?
S1 C49 1.93(4) . ?
S4 C43 1.91(4) . ?
S6 C21 1.88(3) . ?
S8 C25 1.93(4) . ?
S10 C60 1.84(4) . ?
F1 C18 1.32(3) . ?
F2 C18 1.32(3) . ?
F3 C18 1.32(3) . ?
F4 C20 1.35(3) . ?
F5 C20 1.30(3) . ?
F6 C20 1.33(3) . ?
F7 C48 1.35(3) . ?
F8 C48 1.33(3) . ?
F9 C48 1.28(3) . ?
F10 C54 1.39(3) . ?
F11 C54 1.34(2) . ?
F12 C54 1.34(3) . ?
F13 C30 1.33(3) . ?
F14 C30 1.28(2) . ?
F15 C30 1.27(2) . ?
F16 C56 1.35(3) . ?
F17 C56 1.32(3) . ?
F18 C56 1.33(3) . ?
O1 C19 1.22(6) . ?
O2 C19 1.32(5) . ?
O3 C17 1.29(6) . ?
O4 C17 1.24(6) . ?
O5 C47 1.10(5) . ?
O6 C47 1.30(5) . ?
O7 C53 1.19(6) . ?
O8 C53 1.28(6) . ?
O9 C29 1.22(2) . ?
O10 C29 1.20(2) . ?
O11 C55 1.19(5) . ?
O12 C55 1.26(5) . ?
N1 C12 1.4200 . ?
N1 C11 1.4200 . ?
C12 H12 0.9500 . ?
C12 N2 1.4200 . ?
N2 C10 1.4200 . ?
N2 C6 1.26(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.4200 . ?
C11 H11 0.9500 . ?
N6 C7 1.4200 . ?
N6 C9 1.4200 . ?
N6 C5 1.21(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.4200 . ?
C8 H8 0.9500 . ?
C8 N7 1.4200 . ?
N7 C9 1.4200 . ?
C9 H9 0.9500 . ?
N9 C2 1.4200 . ?
N9 C1 1.4200 . ?
C2 H2 0.9500 . ?
C2 N8 1.4200 . ?
N8 C3 1.4200 . ?
N8 C4 1.23(2) . ?
C3 H3 0.9500 . ?
C3 C1 1.4200 . ?
C1 H1 0.9500 . ?
N11 C32 1.4200 . ?
N11 C33 1.4200 . ?
N11 C34 1.27(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.4200 . ?
C31 H31 0.9500 . ?
C31 N10 1.4200 . ?
N10 C33 1.4200 . ?
C33 H33 0.9500 . ?
N16 C42 1.4200 . ?
N16 C41 1.4200 . ?
C42 H42 0.9500 . ?
C42 N15 1.4200 . ?
N15 C40 1.4200 . ?
N15 C35 1.25(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.4200 . ?
C41 H41 0.9500 . ?
N18 C39 1.4200 . ?
N18 C38 1.4200 . ?
C39 H39 0.9500 . ?
C39 N17 1.4200 . ?
N17 C37 1.4200 . ?
N17 C36 1.29(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.4200 . ?
C38 H38 0.9500 . ?
C5 N5 1.3900 . ?
C5 N3 1.3900 . ?
N5 C6 1.3900 . ?
C6 N4 1.3900 . ?
N4 C4 1.3900 . ?
C4 N3 1.3900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C16 1.547(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C16 1.539(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.528(14) . ?
C16 S12 1.85(4) . ?
C17 C18 1.56(7) . ?
C19 C20 1.53(6) . ?
C21 C22 1.533(14) . ?
C21 C23 1.535(14) . ?
C21 C24 1.550(14) . ?
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 C26 1.516(14) . ?
C25 C27 1.40(4) . ?
C25 C28 1.61(4) . ?
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 C30 1.519(14) . ?
C36 N13 1.3900 . ?
C36 N14 1.3900 . ?
N13 C35 1.3900 . ?
C35 N12 1.3900 . ?
N12 C34 1.3900 . ?
C34 N14 1.3900 . ?
C43 C44 1.534(10) . ?
C43 C45 1.541(10) . ?
C43 C46 1.533(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.65(7) . ?
C49 C50 1.520(15) . ?
C49 C51 1.538(14) . ?
C49 C52 1.533(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.50(6) . ?
C55 C56 1.57(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C60 1.531(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C60 1.521(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.546(14) . ?

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
Ag1 Ag1 Ag1 59.999(1) 3_665 2_655 ?
Ag1 Ag1 Ag2 99.57(17) 3_665 3_665 ?
Ag1 Ag1 Ag2 138.11(11) 2_655 3_665 ?
Ag1 Ag1 Ag4 94.65(16) 2_655 3_665 ?
Ag1 Ag1 Ag4 135.27(11) 3_665 3_665 ?
Ag2 Ag1 Ag4 74.42(15) 3_665 3_665 ?
S10 Ag1 Ag1 52.3(3) 3_665 3_665 ?
S10 Ag1 Ag1 112.4(3) . 3_665 ?
S10 Ag1 Ag1 53.1(3) . 2_655 ?
S10 Ag1 Ag1 111.7(3) 3_665 2_655 ?
S10 Ag1 Ag2 54.8(3) 3_665 3_665 ?
S10 Ag1 Ag2 123.5(3) . 3_665 ?
S10 Ag1 Ag4 49.8(3) . 3_665 ?
S10 Ag1 Ag4 126.7(3) 3_665 3_665 ?
S10 Ag1 S10 158.3(5) . 3_665 ?
S10 Ag1 O2 100.9(9) . . ?
S10 Ag1 O2 100.5(9) 3_665 . ?
O2 Ag1 Ag1 135.5(8) . 2_655 ?
O2 Ag1 Ag1 134.9(8) . 3_665 ?
O2 Ag1 Ag2 85.5(8) . 3_665 ?
O2 Ag1 Ag4 89.5(8) . 3_665 ?
Ag1 Ag2 Ag3 87.12(13) 2_655 . ?
S10 Ag2 Ag1 52.1(3) . 2_655 ?
S10 Ag2 Ag3 80.0(3) . . ?
O1 Ag2 Ag1 74.1(7) 2_655 2_655 ?
O1 Ag2 Ag3 147.6(7) 2_655 . ?
O1 Ag2 S10 106.8(8) 2_655 . ?
N18 Ag2 Ag1 149.3(8) . 2_655 ?
N18 Ag2 Ag3 122.8(8) . . ?
N18 Ag2 S10 121.0(7) . . ?
N18 Ag2 O1 81.6(10) . 2_655 ?
N18 Ag2 S12 119.6(7) . . ?
S12 Ag2 Ag1 84.1(3) . 2_655 ?
S12 Ag2 Ag3 49.4(3) . . ?
S12 Ag2 S10 115.6(4) . . ?
S12 Ag2 O1 101.6(8) . 2_655 ?
Ag3 Ag3 Ag2 94.80(15) 2_655 . ?
Ag3 Ag3 Ag2 134.94(11) 3_665 . ?
Ag3 Ag3 Ag3 60.0 2_655 3_665 ?
Ag4 Ag3 Ag2 74.99(16) 3_665 . ?
Ag4 Ag3 Ag3 98.52(16) 3_665 3_665 ?
Ag4 Ag3 Ag3 137.84(11) 3_665 2_655 ?
O4 Ag3 Ag2 88.9(9) . . ?
O4 Ag3 Ag3 137.7(9) . 2_655 ?
O4 Ag3 Ag3 135.4(9) . 3_665 ?
O4 Ag3 Ag4 83.7(9) . 3_665 ?
O4 Ag3 S12 102.8(9) . . ?
O4 Ag3 S12 100.1(9) . 3_665 ?
S12 Ag3 Ag2 51.1(3) . . ?
S12 Ag3 Ag2 126.7(3) 3_665 . ?
S12 Ag3 Ag3 110.7(3) 3_665 2_655 ?
S12 Ag3 Ag3 111.3(3) . 3_665 ?
S12 Ag3 Ag3 51.3(3) 3_665 3_665 ?
S12 Ag3 Ag3 51.9(3) . 2_655 ?
S12 Ag3 S12 156.8(5) . 3_665 ?
Ag3 Ag4 Ag1 86.53(13) 2_655 2_655 ?
S10 Ag4 Ag1 49.6(3) 2_655 2_655 ?
S10 Ag4 Ag3 84.0(3) 2_655 2_655 ?
S10 Ag4 S12 115.1(4) 2_655 . ?
N1 Ag4 Ag1 128.8(7) . 2_655 ?
N1 Ag4 Ag3 140.1(7) . 2_655 ?
N1 Ag4 S10 131.3(8) . 2_655 ?
N1 Ag4 S12 110.8(8) . . ?
S12 Ag4 Ag1 79.5(3) . 2_655 ?
S12 Ag4 Ag3 51.2(3) . 2_655 ?
Ag5 Ag5 Ag5 60.003(2) 2_765 3_675 ?
Ag5 Ag5 Ag8 135.08(12) 3_675 2_765 ?
Ag5 Ag5 Ag8 94.57(16) 2_765 2_765 ?
Ag7 Ag5 Ag5 99.18(18) 2_765 3_675 ?
Ag7 Ag5 Ag5 138.54(13) 2_765 2_765 ?
Ag7 Ag5 Ag8 75.19(17) 2_765 2_765 ?
S4 Ag5 Ag5 111.1(3) 2_765 3_675 ?
S4 Ag5 Ag5 51.5(3) 2_765 2_765 ?
S4 Ag5 Ag5 51.6(3) . 3_675 ?
S4 Ag5 Ag5 111.1(3) . 2_765 ?
S4 Ag5 Ag7 55.2(3) . 2_765 ?
S4 Ag5 Ag7 126.0(3) 2_765 2_765 ?
S4 Ag5 Ag8 51.6(3) 2_765 2_765 ?
S4 Ag5 Ag8 127.8(3) . 2_765 ?
S4 Ag5 S4 158.1(5) . 2_765 ?
O6 Ag5 Ag5 132.5(8) . 3_675 ?
O6 Ag5 Ag5 136.0(7) . 2_765 ?
O6 Ag5 Ag7 85.1(7) . 2_765 ?
O6 Ag5 Ag8 92.0(8) . 2_765 ?
O6 Ag5 S4 103.5(8) . 2_765 ?
O6 Ag5 S4 98.4(8) . . ?
Ag6 Ag6 Ag6 60.001(2) 3_675 2_765 ?
Ag6 Ag6 Ag7 94.35(15) 2_765 2_765 ?
Ag6 Ag6 Ag7 134.84(12) 3_675 2_765 ?
Ag8 Ag6 Ag6 138.19(14) . 2_765 ?
Ag8 Ag6 Ag6 99.38(17) . 3_675 ?
Ag8 Ag6 Ag7 74.75(17) . 2_765 ?
S1 Ag6 Ag6 52.6(3) 2_765 2_765 ?
S1 Ag6 Ag6 111.8(3) 2_765 3_675 ?
S1 Ag6 Ag6 52.2(3) . 3_675 ?
S1 Ag6 Ag6 111.4(3) . 2_765 ?
S1 Ag6 Ag7 49.4(3) 2_765 2_765 ?
S1 Ag6 Ag7 125.7(3) . 2_765 ?
S1 Ag6 Ag8 123.1(3) 2_765 . ?
S1 Ag6 Ag8 53.9(3) . . ?
S1 Ag6 S1 156.2(5) 2_765 . ?
O8 Ag6 Ag6 134.6(7) . 3_675 ?
O8 Ag6 Ag6 134.5(8) . 2_765 ?
O8 Ag6 Ag7 90.3(7) . 2_765 ?
O8 Ag6 Ag8 86.6(8) . . ?
O8 Ag6 S1 101.4(8) . 2_765 ?
O8 Ag6 S1 101.9(8) . . ?
Ag5 Ag7 Ag6 86.41(14) 3_675 3_675 ?
S1 Ag7 Ag5 83.1(3) . 3_675 ?
S1 Ag7 Ag6 49.6(3) . 3_675 ?
S1 Ag7 S4 114.7(3) . 3_675 ?
S1 Ag7 O5 99.1(9) . 3_675 ?
S4 Ag7 Ag5 51.4(3) 3_675 3_675 ?
S4 Ag7 Ag6 79.7(3) 3_675 3_675 ?
O5 Ag7 Ag5 68.8(8) 3_675 3_675 ?
O5 Ag7 Ag6 143.2(8) 3_675 3_675 ?
O5 Ag7 S4 102.8(9) 3_675 3_675 ?
N7 Ag7 Ag5 144(9) 2_665 3_675 ?
N7 Ag7 Ag6 126(8) 2_665 3_675 ?
N7 Ag7 S1 129(10) 2_665 . ?
N7 Ag7 S4 112(9) 2_665 3_675 ?
N7 Ag7 O5 88(8) 2_665 3_675 ?
Ag6 Ag8 Ag5 86.73(15) . 3_675 ?
S1 Ag8 Ag5 78.7(3) . 3_675 ?
S1 Ag8 Ag6 52.3(3) . . ?
S4 Ag8 Ag5 49.4(3) . 3_675 ?
S4 Ag8 Ag6 84.2(3) . . ?
S4 Ag8 S1 114.8(3) . . ?
N16 Ag8 Ag5 126.6(7) . 3_675 ?
N16 Ag8 Ag6 144.9(8) . . ?
N16 Ag8 S1 117.3(8) . . ?
N16 Ag8 S4 124.5(8) . . ?
Ag9 Ag9 Ag9 60.000(1) 3_565 2_665 ?
Ag9 Ag9 Ag12 94.34(13) 2_665 2_665 ?
Ag9 Ag9 Ag12 135.05(9) 3_565 2_665 ?
Ag10 Ag9 Ag9 98.99(14) . 3_565 ?
Ag10 Ag9 Ag9 138.48(10) . 2_665 ?
Ag10 Ag9 Ag12 75.66(12) . 2_665 ?
S6 Ag9 Ag9 111.5(2) . 2_665 ?
S6 Ag9 Ag9 52.0(2) . 3_565 ?
S6 Ag9 Ag9 111.0(2) 2_665 3_565 ?
S6 Ag9 Ag9 51.6(2) 2_665 2_665 ?
S6 Ag9 Ag10 125.4(2) 2_665 . ?
S6 Ag9 Ag10 54.1(2) . . ?
S6 Ag9 Ag12 127.0(2) . 2_665 ?
S6 Ag9 Ag12 50.7(2) 2_665 2_665 ?
S6 Ag9 S6 157.2(4) . 2_665 ?
O12 Ag9 Ag9 134.8(7) . 2_665 ?
O12 Ag9 Ag9 138.3(8) . 3_565 ?
O12 Ag9 Ag10 85.4(7) . . ?
O12 Ag9 Ag12 86.4(8) . 2_665 ?
O12 Ag9 S6 99.1(8) . 2_665 ?
O12 Ag9 S6 103.5(8) . . ?
Ag9 Ag10 Ag11 86.34(11) . . ?
S6 Ag10 Ag9 51.7(2) . . ?
S6 Ag10 Ag11 79.3(2) . . ?
S6 Ag10 O11 108.4(7) . . ?
S8 Ag10 Ag9 83.2(3) . . ?
S8 Ag10 Ag11 49.3(3) . . ?
S8 Ag10 S6 114.4(3) . . ?
S8 Ag10 O11 98.5(7) . . ?
O11 Ag10 Ag9 73.8(7) . . ?
O11 Ag10 Ag11 144.6(6) . . ?
N10 Ag10 Ag9 143.0(7) . . ?
N10 Ag10 Ag11 127.7(7) . . ?
N10 Ag10 S6 114.2(7) . . ?
N10 Ag10 S8 128.4(8) . . ?
N10 Ag10 O11 81.7(9) . . ?
Ag11 Ag11 Ag10 135.03(10) 3_565 . ?
Ag11 Ag11 Ag10 94.61(14) 2_665 . ?
Ag11 Ag11 Ag11 59.999(1) 2_665 3_565 ?
Ag12 Ag11 Ag10 74.40(12) . . ?
Ag12 Ag11 Ag11 99.24(15) . 3_565 ?
Ag12 Ag11 Ag11 137.81(10) . 2_665 ?
S8 Ag11 Ag10 50.5(3) . . ?
S8 Ag11 Ag10 126.5(3) 3_565 . ?
S8 Ag11 Ag11 51.9(3) 3_565 3_565 ?
S8 Ag11 Ag11 111.2(3) 3_565 2_665 ?
S8 Ag11 Ag11 52.2(3) . 2_665 ?
S8 Ag11 Ag11 111.5(3) . 3_565 ?
S8 Ag11 Ag12 123.9(3) . . ?
S8 Ag11 Ag12 54.7(3) 3_565 . ?
S8 Ag11 S8 157.0(4) . 3_565 ?
O10 Ag11 Ag10 88.9(7) . . ?
O10 Ag11 Ag11 138.2(6) . 2_665 ?
O10 Ag11 Ag11 135.3(7) . 3_565 ?
O10 Ag11 Ag12 83.1(6) . . ?
O10 Ag11 S8 103.2(7) . . ?
O10 Ag11 S8 99.4(7) . 3_565 ?
Ag11 Ag12 Ag9 87.08(11) . 3_565 ?
S6 Ag12 Ag9 50.4(2) . 3_565 ?
S6 Ag12 Ag11 83.8(2) . . ?
S6 Ag12 S8 115.3(3) . 3_565 ?
S6 Ag12 O9 100.4(8) . . ?
S8 Ag12 Ag9 79.4(3) 3_565 3_565 ?
S8 Ag12 Ag11 51.7(3) 3_565 . ?
O9 Ag12 Ag9 146.5(8) . 3_565 ?
O9 Ag12 Ag11 71.7(7) . . ?
O9 Ag12 S8 105.1(7) . 3_565 ?
N9 Ag12 Ag9 125.4(8) . 3_565 ?
N9 Ag12 Ag11 144.1(9) . . ?
N9 Ag12 S6 127.3(8) . . ?
N9 Ag12 S8 113.9(7) . 3_565 ?
N9 Ag12 O9 83.8(10) . . ?
Ag6 S1 Ag6 75.2(3) 3_675 . ?
Ag6 S1 Ag8 133.6(5) 3_675 . ?
Ag6 S1 Ag8 73.8(3) . . ?
Ag7 S1 Ag6 134.9(5) . . ?
Ag7 S1 Ag6 81.0(3) . 3_675 ?
Ag7 S1 Ag8 97.6(4) . . ?
C49 S1 Ag6 108.9(10) . . ?
C49 S1 Ag6 105.7(10) . 3_675 ?
C49 S1 Ag7 114.1(9) . . ?
C49 S1 Ag8 116.5(9) . . ?
Ag5 S4 Ag5 76.9(4) . 3_675 ?
Ag5 S4 Ag7 73.4(3) . 2_765 ?
Ag5 S4 Ag7 133.0(5) 3_675 2_765 ?
Ag5 S4 Ag8 78.9(3) 3_675 . ?
Ag5 S4 Ag8 133.0(5) . . ?
Ag8 S4 Ag7 95.7(4) . 2_765 ?
C43 S4 Ag5 106.0(11) . 3_675 ?
C43 S4 Ag5 107.3(10) . . ?
C43 S4 Ag7 117.2(11) . 2_765 ?
C43 S4 Ag8 118.0(10) . . ?
Ag9 S6 Ag9 76.4(3) . 3_565 ?
Ag9 S6 Ag10 133.9(4) 3_565 . ?
Ag9 S6 Ag10 74.2(3) . . ?
Ag9 S6 Ag12 78.8(3) 3_565 . ?
Ag9 S6 Ag12 133.7(4) . . ?
Ag12 S6 Ag10 97.1(3) . . ?
C21 S6 Ag9 109.4(9) . . ?
C21 S6 Ag9 105.2(9) . 3_565 ?
C21 S6 Ag10 117.7(9) . . ?
C21 S6 Ag12 114.5(10) . . ?
Ag10 S8 Ag12 96.4(3) . 2_665 ?
Ag11 S8 Ag10 134.3(4) 2_665 . ?
Ag11 S8 Ag10 80.3(3) . . ?
Ag11 S8 Ag11 75.9(4) . 2_665 ?
Ag11 S8 Ag12 132.9(4) . 2_665 ?
Ag11 S8 Ag12 73.6(3) 2_665 2_665 ?
C25 S8 Ag10 113.1(11) . . ?
C25 S8 Ag11 111.7(11) . 2_665 ?
C25 S8 Ag11 110.4(11) . . ?
C25 S8 Ag12 113.9(12) . 2_665 ?
Ag1 S10 Ag1 74.6(4) . 2_655 ?
Ag1 S10 Ag2 131.6(5) . . ?
Ag1 S10 Ag2 73.1(3) 2_655 . ?
Ag1 S10 Ag4 80.5(4) . 3_665 ?
Ag4 S10 Ag1 133.3(5) 3_665 2_655 ?
Ag4 S10 Ag2 96.6(5) 3_665 . ?
C60 S10 Ag1 106.7(12) . . ?
C60 S10 Ag1 109.4(12) . 2_655 ?
C60 S10 Ag2 117.6(12) . . ?
C60 S10 Ag4 115.3(11) . 3_665 ?
C19 O1 Ag2 124(3) . 3_665 ?
C19 O2 Ag1 112(3) . . ?
C17 O4 Ag3 118(4) . . ?
C47 O5 Ag7 133(4) . 2_765 ?
C47 O6 Ag5 111(3) . . ?
C53 O8 Ag6 113(3) . . ?
C29 O9 Ag12 125(3) . . ?
C29 O10 Ag11 123(2) . . ?
C55 O11 Ag10 117(3) . . ?
C55 O12 Ag9 112(3) . . ?
C12 N1 Ag4 128.3(15) . . ?
C12 N1 C11 108.0 . . ?
C11 N1 Ag4 123.0(15) . . ?
N1 C12 H12 126.0 . . ?
N1 C12 N2 108.0 . . ?
N2 C12 H12 126.0 . . ?
C10 N2 C12 108.0 . . ?
C6 N2 C12 121(2) . . ?
C6 N2 C10 130(2) . . ?
N2 C10 H10 126.0 . . ?
N2 C10 C11 108.0 . . ?
C11 C10 H10 126.0 . . ?
N1 C11 C10 108.0 . . ?
N1 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C7 N6 C9 108.0 . . ?
C5 N6 C7 131(2) . . ?
C5 N6 C9 121(2) . . ?
N6 C7 H7 126.0 . . ?
N6 C7 C8 108.0 . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.0 . . ?
N7 C8 C7 108.0 . . ?
N7 C8 H8 126.0 . . ?
C8 N7 Ag7 119.8(14) . 3_565 ?
C8 N7 C9 108.0 . . ?
C9 N7 Ag7 131.0(14) . 3_565 ?
N6 C9 N7 108.0 . . ?
N6 C9 H9 126.0 . . ?
N7 C9 H9 126.0 . . ?
C2 N9 Ag12 129.4(12) . . ?
C1 N9 Ag12 122.5(12) . . ?
C1 N9 C2 108.0 . . ?
N9 C2 H2 126.0 . . ?
N8 C2 N9 108.0 . . ?
N8 C2 H2 126.0 . . ?
C2 N8 C3 108.0 . . ?
C4 N8 C2 118(2) . . ?
C4 N8 C3 131(2) . . ?
N8 C3 H3 126.0 . . ?
C1 C3 N8 108.0 . . ?
C1 C3 H3 126.0 . . ?
N9 C1 H1 126.0 . . ?
C3 C1 N9 108.0 . . ?
C3 C1 H1 126.0 . . ?
C32 N11 C33 108.0 . . ?
C34 N11 C32 130.1(19) . . ?
C34 N11 C33 121(2) . . ?
N11 C32 H32 126.0 . . ?
N11 C32 C31 108.0 . . ?
C31 C32 H32 126.0 . . ?
C32 C31 H31 126.0 . . ?
N10 C31 C32 108.0 . . ?
N10 C31 H31 126.0 . . ?
C31 N10 Ag10 124.7(13) . . ?
C33 N10 Ag10 125.6(12) . . ?
C33 N10 C31 108.0 . . ?
N11 C33 H33 126.0 . . ?
N10 C33 N11 108.0 . . ?
N10 C33 H33 126.0 . . ?
C42 N16 Ag8 122.4(12) . . ?
C41 N16 Ag8 128.6(12) . . ?
C41 N16 C42 108.0 . . ?
N16 C42 H42 126.0 . . ?
N15 C42 N16 108.0 . . ?
N15 C42 H42 126.0 . . ?
C42 N15 C40 108.0 . . ?
C35 N15 C42 125(2) . . ?
C35 N15 C40 127(2) . . ?
N15 C40 H40 126.0 . . ?
C41 C40 N15 108.0 . . ?
C41 C40 H40 126.0 . . ?
N16 C41 H41 126.0 . . ?
C40 C41 N16 108.0 . . ?
C40 C41 H41 126.0 . . ?
C39 N18 Ag2 115.2(14) . . ?
C39 N18 C38 108.0 . . ?
C38 N18 Ag2 131.0(16) . . ?
N18 C39 H39 126.0 . . ?
N18 C39 N17 108.0 . . ?
N17 C39 H39 126.0 . . ?
C39 N17 C37 108.0 . . ?
C36 N17 C39 128(2) . . ?
C36 N17 C37 124(2) . . ?
N17 C37 H37 126.0 . . ?
C38 C37 N17 108.0 . . ?
C38 C37 H37 126.0 . . ?
N18 C38 H38 126.0 . . ?
C37 C38 N18 108.0 . . ?
C37 C38 H38 126.0 . . ?
N6 C5 N5 120(2) . . ?
N6 C5 N3 120(2) . . ?
N5 C5 N3 120.0 . . ?
C6 N5 C5 120.0 . . ?
N2 C6 N5 119(2) . . ?
N2 C6 N4 119(2) . . ?
N5 C6 N4 120.0 . . ?
C6 N4 C4 120.0 . . ?
N8 C4 N4 120.8(19) . . ?
N8 C4 N3 119.2(19) . . ?
N3 C4 N4 120.0 . . ?
C4 N3 C5 120.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C13 C16 S12 106(3) . . ?
C14 C16 C13 109(3) . . ?
C14 C16 S12 116(3) . . ?
C15 C16 C13 120(4) . . ?
C15 C16 C14 104(3) . . ?
C15 C16 S12 103(2) . . ?
O3 C17 C18 108(4) . . ?
O4 C17 O3 129(5) . . ?
O4 C17 C18 123(5) . . ?
F1 C18 F3 109(3) . . ?
F1 C18 C17 111(4) . . ?
F2 C18 F1 110(3) . . ?
F2 C18 F3 112(3) . . ?
F2 C18 C17 108(4) . . ?
F3 C18 C17 108(4) . . ?
O1 C19 O2 132(5) . . ?
O1 C19 C20 124(4) . . ?
O2 C19 C20 105(4) . . ?
F4 C20 C19 111(3) . . ?
F5 C20 F4 109(3) . . ?
F5 C20 F6 109(3) . . ?
F5 C20 C19 110(3) . . ?
F6 C20 F4 107(3) . . ?
F6 C20 C19 110(3) . . ?
C22 C21 S6 103(2) . . ?
C22 C21 C23 122(3) . . ?
C22 C21 C24 101.5(17) . . ?
C23 C21 S6 114(2) . . ?
C23 C21 C24 97(3) . . ?
C24 C21 S6 119(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S8 104(2) . . ?
C26 C25 C28 107(3) . . ?
C27 C25 S8 110(3) . . ?
C27 C25 C26 114(4) . . ?
C27 C25 C28 119(3) . . ?
C28 C25 S8 103(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 C29 C30 114(3) . . ?
O10 C29 O9 124(3) . . ?
O10 C29 C30 122(3) . . ?
F13 C30 C29 106(3) . . ?
F14 C30 F13 92(3) . . ?
F14 C30 C29 119(3) . . ?
F15 C30 F13 111(3) . . ?
F15 C30 F14 111(3) . . ?
F15 C30 C29 115(3) . . ?
N17 C36 N13 121.7(19) . . ?
N17 C36 N14 118.3(19) . . ?
N13 C36 N14 120.0 . . ?
C36 N13 C35 120.0 . . ?
N15 C35 N13 118(2) . . ?
N15 C35 N12 121(2) . . ?
N12 C35 N13 120.0 . . ?
C35 N12 C34 120.0 . . ?
N11 C34 N12 117.2(19) . . ?
N11 C34 N14 122(2) . . ?
N12 C34 N14 120.0 . . ?
C34 N14 C36 120.0 . . ?
C44 C43 S4 112(2) . . ?
C44 C43 C45 112.0(19) . . ?
C44 C43 C46 109(3) . . ?
C45 C43 S4 110(2) . . ?
C46 C43 S4 103(2) . . ?
C46 C43 C45 110(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 125(5) . . ?
O5 C47 C48 125(4) . . ?
O6 C47 C48 110(4) . . ?
F7 C48 C47 101(3) . . ?
F8 C48 F7 111(3) . . ?
F8 C48 C47 105(3) . . ?
F9 C48 F7 106(3) . . ?
F9 C48 F8 116(3) . . ?
F9 C48 C47 117(3) . . ?
C50 C49 S1 106(2) . . ?
C50 C49 C51 124(3) . . ?
C50 C49 C52 105(3) . . ?
C51 C49 S1 107(3) . . ?
C52 C49 S1 110(3) . . ?
C52 C49 C51 104(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C53 O8 131(5) . . ?
O7 C53 C54 117(4) . . ?
O8 C53 C54 110(4) . . ?
F10 C54 C53 115(3) . . ?
F11 C54 F10 106(2) . . ?
F11 C54 C53 111(3) . . ?
F12 C54 F10 104(2) . . ?
F12 C54 F11 108(3) . . ?
F12 C54 C53 113(3) . . ?
O11 C55 O12 137(4) . . ?
O11 C55 C56 110(3) . . ?
O12 C55 C56 112(3) . . ?
F16 C56 C55 111(3) . . ?
F17 C56 F16 103(3) . . ?
F17 C56 F18 115(3) . . ?
F17 C56 C55 114(3) . . ?
F18 C56 F16 103(3) . . ?
F18 C56 C55 110(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C57 H57A 109.5 . . ?
C60 C57 H57B 109.5 . . ?
C60 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C58 H58A 109.5 . . ?
C60 C58 H58B 109.5 . . ?
C60 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C57 C60 S10 106(3) . . ?
C57 C60 C59 104(3) . . ?
C58 C60 S10 112(3) . . ?
C58 C60 C57 116(4) . . ?
C58 C60 C59 108(4) . . ?
C59 C60 S10 111(3) . . ?
Ag2 S12 Ag4 95.8(5) . . ?
Ag3 S12 Ag2 134.0(6) 2_655 . ?
Ag3 S12 Ag2 79.5(4) . . ?
Ag3 S12 Ag3 76.8(4) . 2_655 ?
Ag3 S12 Ag4 134.0(5) . . ?
Ag3 S12 Ag4 74.3(4) 2_655 . ?
C16 S12 Ag2 114.5(12) . . ?
C16 S12 Ag3 109.4(12) . . ?
C16 S12 Ag3 110.4(11) . 2_655 ?
C16 S12 Ag4 114.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S10 C60 C57 167(2) 2_655 . . . ?
Ag1 S10 C60 C57 88(3) . . . . ?
Ag1 S10 C60 C58 40(3) 2_655 . . . ?
Ag1 S10 C60 C58 -40(3) . . . . ?
Ag1 S10 C60 C59 -160(3) . . . . ?
Ag1 S10 C60 C59 -81(3) 2_655 . . . ?
Ag1 O2 C19 O1 0(7) . . . . ?
Ag1 O2 C19 C20 177(2) . . . . ?
Ag2 S10 C60 C57 -112(3) . . . . ?
Ag2 S10 C60 C58 120(3) . . . . ?
Ag2 S10 C60 C59 0(3) . . . . ?
Ag2 O1 C19 O2 -33(8) 3_665 . . . ?
Ag2 O1 C19 C20 151(3) 3_665 . . . ?
Ag2 N18 C39 N17 -156(2) . . . . ?
Ag2 N18 C38 C37 151(2) . . . . ?
Ag3 O4 C17 O3 18(8) . . . . ?
Ag3 O4 C17 C18 -168(3) . . . . ?
Ag4 S10 C60 C57 1(3) 3_665 . . . ?
Ag4 S10 C60 C58 -127(3) 3_665 . . . ?
Ag4 S10 C60 C59 113(3) 3_665 . . . ?
Ag4 N1 C12 N2 -171(2) . . . . ?
Ag4 N1 C11 C10 171.3(19) . . . . ?
Ag5 O6 C47 O5 -16(7) . . . . ?
Ag5 O6 C47 C48 172(2) . . . . ?
Ag6 O8 C53 O7 11(7) . . . . ?
Ag6 O8 C53 C54 -180(3) . . . . ?
Ag7 O5 C47 O6 -25(9) 2_765 . . . ?
Ag7 O5 C47 C48 146(3) 2_765 . . . ?
Ag7 N7 C9 N6 -167(2) 3_565 . . . ?
Ag8 N16 C42 N15 170(2) . . . . ?
Ag8 N16 C41 C40 -169(2) . . . . ?
Ag9 S6 C21 C22 -168.7(18) 3_565 . . . ?
Ag9 S6 C21 C22 -88.1(19) . . . . ?
Ag9 S6 C21 C23 47(2) . . . . ?
Ag9 S6 C21 C23 -34(2) 3_565 . . . ?
Ag9 S6 C21 C24 80(2) 3_565 . . . ?
Ag9 S6 C21 C24 160(2) . . . . ?
Ag9 O12 C55 O11 11(7) . . . . ?
Ag9 O12 C55 C56 -178(2) . . . . ?
Ag10 S6 C21 C22 -6(2) . . . . ?
Ag10 S6 C21 C23 129(2) . . . . ?
Ag10 S6 C21 C24 -118(2) . . . . ?
Ag10 O11 C55 O12 -41(6) . . . . ?
Ag10 O11 C55 C56 148(2) . . . . ?
Ag10 N10 C33 N11 -166(2) . . . . ?
Ag11 O10 C29 O9 10(7) . . . . ?
Ag11 O10 C29 C30 -173(3) . . . . ?
Ag12 S6 C21 C22 107(2) . . . . ?
Ag12 S6 C21 C23 -118(2) . . . . ?
Ag12 S6 C21 C24 -5(2) . . . . ?
Ag12 O9 C29 O10 25(7) . . . . ?
Ag12 O9 C29 C30 -152(3) . . . . ?
Ag12 N9 C2 N8 177(3) . . . . ?
Ag12 N9 C1 C3 -178(2) . . . . ?
O1 C19 C20 F4 134(5) . . . . ?
O1 C19 C20 F5 13(6) . . . . ?
O1 C19 C20 F6 -107(5) . . . . ?
O2 C19 C20 F4 -43(5) . . . . ?
O2 C19 C20 F5 -164(4) . . . . ?
O2 C19 C20 F6 76(4) . . . . ?
O3 C17 C18 F1 -102(4) . . . . ?
O3 C17 C18 F2 19(5) . . . . ?
O3 C17 C18 F3 139(4) . . . . ?
O4 C17 C18 F1 83(6) . . . . ?
O4 C17 C18 F2 -157(5) . . . . ?
O4 C17 C18 F3 -36(6) . . . . ?
O5 C47 C48 F7 102(6) . . . . ?
O5 C47 C48 F8 -14(6) . . . . ?
O5 C47 C48 F9 -143(5) . . . . ?
O6 C47 C48 F7 -87(4) . . . . ?
O6 C47 C48 F8 158(4) . . . . ?
O6 C47 C48 F9 29(5) . . . . ?
O7 C53 C54 F10 -152(4) . . . . ?
O7 C53 C54 F11 -32(6) . . . . ?
O7 C53 C54 F12 90(5) . . . . ?
O8 C53 C54 F10 37(5) . . . . ?
O8 C53 C54 F11 157(4) . . . . ?
O8 C53 C54 F12 -81(5) . . . . ?
O9 C29 C30 F13 -86(5) . . . . ?
O9 C29 C30 F14 16(6) . . . . ?
O9 C29 C30 F15 151(4) . . . . ?
O10 C29 C30 F13 97(5) . . . . ?
O10 C29 C30 F14 -161(4) . . . . ?
O10 C29 C30 F15 -26(6) . . . . ?
O11 C55 C56 F16 148(3) . . . . ?
O11 C55 C56 F17 31(4) . . . . ?
O11 C55 C56 F18 -100(4) . . . . ?
O12 C55 C56 F16 -26(4) . . . . ?
O12 C55 C56 F17 -142(4) . . . . ?
O12 C55 C56 F18 87(4) . . . . ?
N1 C12 N2 C10 0.0 . . . . ?
N1 C12 N2 C6 -172(3) . . . . ?
C12 N1 C11 C10 0.0 . . . . ?
C12 N2 C10 C11 0.0 . . . . ?
C12 N2 C6 N5 -173.5(15) . . . . ?
C12 N2 C6 N4 -10(3) . . . . ?
N2 C10 C11 N1 0.0 . . . . ?
N2 C6 N4 C4 -163(3) . . . . ?
C10 N2 C6 N5 16(3) . . . . ?
C10 N2 C6 N4 179.3(19) . . . . ?
C11 N1 C12 N2 0.0 . . . . ?
N6 C7 C8 N7 0.0 . . . . ?
N6 C5 N5 C6 -178(3) . . . . ?
N6 C5 N3 C4 178(3) . . . . ?
C7 N6 C9 N7 0.0 . . . . ?
C7 N6 C5 N5 -180(2) . . . . ?
C7 N6 C5 N3 2(4) . . . . ?
C7 C8 N7 Ag7 169(2) . . . 3_565 ?
C7 C8 N7 C9 0.0 . . . . ?
C8 N7 C9 N6 0.0 . . . . ?
C9 N6 C7 C8 0.0 . . . . ?
C9 N6 C5 N5 -3(3) . . . . ?
C9 N6 C5 N3 179.2(17) . . . . ?
N9 C2 N8 C3 0.0 . . . . ?
N9 C2 N8 C4 -162(3) . . . . ?
C2 N9 C1 C3 0.0 . . . . ?
C2 N8 C3 C1 0.0 . . . . ?
C2 N8 C4 N4 154.5(19) . . . . ?
C2 N8 C4 N3 -26(3) . . . . ?
N8 C3 C1 N9 0.0 . . . . ?
N8 C4 N3 C5 -180(3) . . . . ?
C3 N8 C4 N4 -3(4) . . . . ?
C3 N8 C4 N3 177(2) . . . . ?
C1 N9 C2 N8 0.0 . . . . ?
N11 C32 C31 N10 0.0 . . . . ?
N11 C34 N14 C36 -167(3) . . . . ?
C32 N11 C33 N10 0.0 . . . . ?
C32 N11 C34 N12 -3(3) . . . . ?
C32 N11 C34 N14 163.6(19) . . . . ?
C32 C31 N10 Ag10 166(2) . . . . ?
C32 C31 N10 C33 0.0 . . . . ?
C31 N10 C33 N11 0.0 . . . . ?
C33 N11 C32 C31 0.0 . . . . ?
C33 N11 C34 N12 163.6(16) . . . . ?
C33 N11 C34 N14 -29(3) . . . . ?
N16 C42 N15 C40 0.0 . . . . ?
N16 C42 N15 C35 175(3) . . . . ?
C42 N16 C41 C40 0.0 . . . . ?
C42 N15 C40 C41 0.0 . . . . ?
C42 N15 C35 N13 171.4(18) . . . . ?
C42 N15 C35 N12 3(3) . . . . ?
N15 C40 C41 N16 0.0 . . . . ?
N15 C35 N12 C34 169(3) . . . . ?
C40 N15 C35 N13 -15(4) . . . . ?
C40 N15 C35 N12 176.3(19) . . . . ?
C41 N16 C42 N15 0.0 . . . . ?
N18 C39 N17 C37 0.0 . . . . ?
N18 C39 N17 C36 175(3) . . . . ?
C39 N18 C38 C37 0.0 . . . . ?
C39 N17 C37 C38 0.0 . . . . ?
C39 N17 C36 N13 0(4) . . . . ?
C39 N17 C36 N14 177.3(19) . . . . ?
N17 C37 C38 N18 0.0 . . . . ?
N17 C36 N13 C35 177(3) . . . . ?
N17 C36 N14 C34 -178(3) . . . . ?
C37 N17 C36 N13 174.2(19) . . . . ?
C37 N17 C36 N14 -8(3) . . . . ?
C38 N18 C39 N17 0.0 . . . . ?
C5 N6 C7 C8 177(3) . . . . ?
C5 N6 C9 N7 -177(3) . . . . ?
C5 N5 C6 N2 163(3) . . . . ?
C5 N5 C6 N4 0.0 . . . . ?
N5 C5 N3 C4 0.0 . . . . ?
N5 C6 N4 C4 0.0 . . . . ?
C6 N2 C10 C11 171(3) . . . . ?
C6 N4 C4 N8 180(3) . . . . ?
C6 N4 C4 N3 0.0 . . . . ?
N4 C4 N3 C5 0.0 . . . . ?
C4 N8 C3 C1 159(4) . . . . ?
N3 C5 N5 C6 0.0 . . . . ?
C13 C16 S12 Ag2 5(3) . . . . ?
C13 C16 S12 Ag3 -82(3) . . . . ?
C13 C16 S12 Ag3 -164(2) . . . 2_655 ?
C13 C16 S12 Ag4 114(2) . . . . ?
C14 C16 S12 Ag2 -116(3) . . . . ?
C14 C16 S12 Ag3 157(3) . . . . ?
C14 C16 S12 Ag3 75(3) . . . 2_655 ?
C14 C16 S12 Ag4 -7(3) . . . . ?
C15 C16 S12 Ag2 132(2) . . . . ?
C15 C16 S12 Ag3 45(2) . . . . ?
C15 C16 S12 Ag3 -38(2) . . . 2_655 ?
C15 C16 S12 Ag4 -119(2) . . . . ?
C36 N17 C37 C38 -175(3) . . . . ?
C36 N13 C35 N15 -169(3) . . . . ?
C36 N13 C35 N12 0.0 . . . . ?
N13 C36 N14 C34 0.0 . . . . ?
N13 C35 N12 C34 0.0 . . . . ?
C35 N15 C40 C41 -175(3) . . . . ?
C35 N12 C34 N11 167(3) . . . . ?
C35 N12 C34 N14 0.0 . . . . ?
N12 C34 N14 C36 0.0 . . . . ?
C34 N11 C32 C31 168(3) . . . . ?
C34 N11 C33 N10 -170(3) . . . . ?
N14 C36 N13 C35 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.033 12.5 8.8 ?
2 -0.066 -0.844 -0.034 2921.9 0.0 ?
3 0.333 0.667 0.042 20.5 9.0 ?
4 0.667 0.333 0.892 12.9 11.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.30(11)
2 0.25(5)
3 0.21(9)
4 0.24(5)

