#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:02:55 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/83/4518315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518315
loop_
_publ_author_name
'Huang, Ya-Zi'
'Shi, Lin-Xi'
'Wang, Jin-Yun'
'Su, Hai-Feng'
'Chen, Zhong-Ning'
_publ_section_title
;
 Elaborate Design of Ag₈Au₁₀ Cluster [2]Catenane
 Phosphors for High-Efficiency Light-Emitting Devices.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              57264
_journal_page_last               57270
_journal_paper_doi               10.1021/acsami.0c17091
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C204 H220 Ag4 Au6 N10'
_chemical_formula_weight         4425.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.445(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   51.903(5)
_cell_length_b                   12.6220(14)
_cell_length_c                   40.038(3)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.37
_cell_volume                     25795(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            77881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.158
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
The unit cell contains solvent moleclues and eight (HNEt3)+ cations which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         4.064
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         26328
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1213P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12552
_reflns_number_total             26328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c17091_si_002.cif
_cod_data_source_block           Au6Ag4
_cod_depositor_comments
'Adding full bibliography for 4518314--4518316.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518315
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.780
_platon_squeeze_void_probe_radius 1.20
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.40288(2) 0.48632(6) 0.73664(2) 0.0668(2) Uani 1 1 d . . . . .
Au2 Au 0.40597(2) 0.18727(6) 0.76047(2) 0.0698(2) Uani 1 1 d . . . . .
Au3 Au 0.52928(2) 0.34055(7) 0.74999(2) 0.0881(3) Uani 1 1 d . . . . .
Ag1 Ag 0.58116(2) 0.30543(12) 0.79932(2) 0.0738(4) Uani 1 1 d . . . . .
Ag2 Ag 0.43221(2) 0.36626(12) 0.79749(2) 0.0781(4) Uani 1 1 d . . . . .
N1 N 0.4951(2) 0.1955(12) 0.8549(2) 0.083(5) Uani 1 1 d . . . . .
H1A H 0.490055 0.210322 0.833192 0.100 Uiso 1 1 calc R U . . .
N2 N 0.4667(2) 0.4835(11) 0.6432(2) 0.075(4) Uani 1 1 d . . . . .
H2A H 0.467647 0.473828 0.665144 0.090 Uiso 1 1 calc R U . . .
N3 N 0.3773(2) 0.2765(9) 0.8507(2) 0.049(2) Uani 1 1 d . U . . .
H3A H 0.384322 0.255870 0.833375 0.059 Uiso 1 1 calc R U . . .
N4 N 0.34965(19) 0.3941(9) 0.6460(3) 0.052(2) Uani 1 1 d . U . . .
H4A H 0.360659 0.416281 0.663970 0.063 Uiso 1 1 calc R U . . .
C1 C 0.4245(2) 0.1747(13) 0.8092(3) 0.065(4) Uani 1 1 d . . . . .
C2 C 0.4367(2) 0.1713(14) 0.8373(3) 0.077(5) Uani 1 1 d . . . . .
C3 C 0.4512(2) 0.1468(13) 0.8711(3) 0.068(5) Uani 1 1 d . . . . .
C4 C 0.4406(2) 0.1162(13) 0.8976(3) 0.065(4) Uani 1 1 d . . . . .
H4B H 0.422083 0.109284 0.894017 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4547(3) 0.0932(13) 0.9305(3) 0.062(4) Uani 1 1 d . . . . .
C6 C 0.4400(3) 0.0552(16) 0.9573(3) 0.078(5) Uani 1 1 d . . . . .
C7 C 0.4258(3) -0.0501(17) 0.9465(4) 0.105(7) Uani 1 1 d . . . . .
H7A H 0.416373 -0.073671 0.964258 0.158 Uiso 1 1 calc R U . . .
H7B H 0.413306 -0.039425 0.925252 0.158 Uiso 1 1 calc R U . . .
H7C H 0.438641 -0.104017 0.943030 0.158 Uiso 1 1 calc R U . . .
C8 C 0.4193(3) 0.1413(13) 0.9635(4) 0.073(5) Uani 1 1 d . . . . .
H8A H 0.409867 0.116121 0.981061 0.109 Uiso 1 1 calc R U . . .
H8B H 0.428402 0.207621 0.971022 0.109 Uiso 1 1 calc R U . . .
H8C H 0.406907 0.153625 0.942371 0.109 Uiso 1 1 calc R U . . .
C9 C 0.4596(3) 0.0387(19) 0.9924(4) 0.124(9) Uani 1 1 d . . . . .
H9A H 0.449763 0.013954 1.009617 0.186 Uiso 1 1 calc R U . . .
H9B H 0.472851 -0.014057 0.989483 0.186 Uiso 1 1 calc R U . . .
H9C H 0.468184 0.106070 0.999703 0.186 Uiso 1 1 calc R U . . .
C10 C 0.4822(2) 0.1121(12) 0.9361(3) 0.058(4) Uani 1 1 d . . . . .
H10A H 0.492263 0.105253 0.958243 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4940(2) 0.1400(14) 0.9096(3) 0.068(5) Uani 1 1 d . . . . .
C12 C 0.4787(3) 0.1625(14) 0.8767(3) 0.070(5) Uani 1 1 d . . . . .
C13 C 0.5209(2) 0.1661(13) 0.9069(3) 0.069(5) Uani 1 1 d . . . . .
C14 C 0.5201(3) 0.2012(14) 0.8725(3) 0.072(5) Uani 1 1 d . . . . .
C15 C 0.5440(2) 0.1653(11) 0.9285(3) 0.054(4) Uani 1 1 d . . . . .
H15A H 0.544332 0.145138 0.951417 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5675(3) 0.1929(12) 0.9186(3) 0.059(4) Uani 1 1 d . . . . .
C17 C 0.5937(3) 0.1914(15) 0.9441(3) 0.073(5) Uani 1 1 d . . . . .
C18 C 0.5906(3) 0.2539(17) 0.9748(3) 0.094(6) Uani 1 1 d . . . . .
H18A H 0.607181 0.253358 0.991133 0.141 Uiso 1 1 calc R U . . .
H18B H 0.585879 0.327040 0.968222 0.141 Uiso 1 1 calc R U . . .
H18C H 0.576812 0.222136 0.985335 0.141 Uiso 1 1 calc R U . . .
C19 C 0.5999(3) 0.0722(16) 0.9541(4) 0.099(7) Uani 1 1 d . . . . .
H19A H 0.601922 0.031827 0.933772 0.148 Uiso 1 1 calc R U . . .
H19B H 0.616229 0.068327 0.970787 0.148 Uiso 1 1 calc R U . . .
H19C H 0.585547 0.042266 0.963849 0.148 Uiso 1 1 calc R U . . .
C20 C 0.6163(3) 0.2358(14) 0.9279(4) 0.076(5) Uani 1 1 d . . . . .
H20A H 0.617994 0.193704 0.907821 0.114 Uiso 1 1 calc R U . . .
H20B H 0.612639 0.309671 0.921207 0.114 Uiso 1 1 calc R U . . .
H20C H 0.632742 0.232046 0.944423 0.114 Uiso 1 1 calc R U . . .
C21 C 0.5662(3) 0.2221(11) 0.8836(3) 0.055(4) Uani 1 1 d . . . . .
H21A H 0.581922 0.240610 0.876118 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5432(2) 0.2244(16) 0.8607(3) 0.082(4) Uani 1 1 d . U . . .
C23 C 0.5418(2) 0.2560(16) 0.8270(3) 0.087(4) Uani 1 1 d . U . . .
C24 C 0.5363(2) 0.2891(17) 0.7976(3) 0.094(4) Uani 1 1 d . U . . .
C25 C 0.5237(2) 0.3940(16) 0.7039(3) 0.084(4) Uani 1 1 d . U . . .
C26 C 0.5207(2) 0.4258(15) 0.6736(3) 0.078(3) Uani 1 1 d . U . . .
C27 C 0.5128(3) 0.4557(15) 0.6384(3) 0.080(3) Uani 1 1 d . U . . .
C28 C 0.5304(3) 0.4485(14) 0.6147(3) 0.076(3) Uani 1 1 d . U . . .
H28A H 0.548172 0.429185 0.622577 0.091 Uiso 1 1 calc R U . . .
C29 C 0.5218(2) 0.4695(14) 0.5803(3) 0.071(3) Uani 1 1 d . U . . .
C30 C 0.5408(2) 0.4622(14) 0.5548(3) 0.068(5) Uani 1 1 d . . . . .
C31 C 0.5309(3) 0.3886(14) 0.5270(3) 0.077(5) Uani 1 1 d . . . . .
H31A H 0.543291 0.385297 0.511222 0.116 Uiso 1 1 calc R U . . .
H31B H 0.528917 0.317856 0.536301 0.116 Uiso 1 1 calc R U . . .
H31C H 0.513865 0.413485 0.514860 0.116 Uiso 1 1 calc R U . . .
C32 C 0.5434(3) 0.5809(15) 0.5406(4) 0.084(5) Uani 1 1 d . . . . .
H32A H 0.550020 0.628479 0.559535 0.126 Uiso 1 1 calc R U . . .
H32B H 0.555519 0.580768 0.524465 0.126 Uiso 1 1 calc R U . . .
H32C H 0.526126 0.605523 0.529074 0.126 Uiso 1 1 calc R U . . .
C33 C 0.5688(2) 0.4295(14) 0.5725(3) 0.071(5) Uani 1 1 d . . . . .
H33A H 0.575165 0.479219 0.591010 0.106 Uiso 1 1 calc R U . . .
H33B H 0.568336 0.357833 0.581824 0.106 Uiso 1 1 calc R U . . .
H33C H 0.580596 0.430810 0.555999 0.106 Uiso 1 1 calc R U . . .
C34 C 0.4962(2) 0.4986(13) 0.5693(3) 0.069(3) Uani 1 1 d . U . . .
H34A H 0.490607 0.518738 0.546243 0.083 Uiso 1 1 calc R U . . .
C35 C 0.4783(3) 0.4992(14) 0.5910(3) 0.072(3) Uani 1 1 d . U . . .
C36 C 0.4872(3) 0.4753(14) 0.6259(3) 0.076(3) Uani 1 1 d . U . . .
C37 C 0.4443(3) 0.5095(14) 0.6204(3) 0.075(5) Uani 1 1 d . . . . .
C38 C 0.4501(2) 0.5187(12) 0.5880(3) 0.061(4) Uani 1 1 d . . . . .
C39 C 0.4305(2) 0.5455(12) 0.5608(3) 0.055(4) Uani 1 1 d . . . . .
H39A H 0.434726 0.554390 0.538834 0.066 Uiso 1 1 calc R U . . .
C40 C 0.4056(2) 0.5591(13) 0.5650(3) 0.065(4) Uani 1 1 d . . . . .
C41 C 0.3823(3) 0.5899(13) 0.5365(3) 0.061(4) Uani 1 1 d . . . . .
C42 C 0.3606(3) 0.5122(15) 0.5317(4) 0.086(6) Uani 1 1 d . . . . .
H42A H 0.354226 0.503251 0.553074 0.128 Uiso 1 1 calc R U . . .
H42B H 0.346354 0.537747 0.514094 0.128 Uiso 1 1 calc R U . . .
H42C H 0.366963 0.443959 0.524690 0.128 Uiso 1 1 calc R U . . .
C43 C 0.3713(4) 0.6973(16) 0.5447(4) 0.102(7) Uani 1 1 d . . . . .
H43A H 0.385312 0.750212 0.548034 0.154 Uiso 1 1 calc R U . . .
H43B H 0.357476 0.719177 0.525917 0.154 Uiso 1 1 calc R U . . .
H43C H 0.363914 0.691260 0.565545 0.154 Uiso 1 1 calc R U . . .
C44 C 0.3912(3) 0.5995(14) 0.5025(3) 0.075(5) Uani 1 1 d . . . . .
H44A H 0.405635 0.650497 0.504390 0.113 Uiso 1 1 calc R U . . .
H44B H 0.397148 0.530237 0.495819 0.113 Uiso 1 1 calc R U . . .
H44C H 0.376539 0.624025 0.485223 0.113 Uiso 1 1 calc R U . . .
C45 C 0.3992(2) 0.5461(13) 0.5994(3) 0.068(5) Uani 1 1 d . . . . .
H45A H 0.381630 0.555411 0.602407 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4177(2) 0.5215(13) 0.6265(3) 0.065(4) Uani 1 1 d . . . . .
C47 C 0.4130(2) 0.5055(14) 0.6594(3) 0.076(5) Uani 1 1 d . . . . .
C48 C 0.4091(2) 0.4994(15) 0.6897(4) 0.085(6) Uani 1 1 d . . . . .
C49 C 0.3965(3) 0.4772(12) 0.7850(4) 0.064(4) Uani 1 1 d . . . . .
C50 C 0.3919(3) 0.4727(12) 0.8132(3) 0.059(4) Uani 1 1 d . . . . .
C51 C 0.3827(3) 0.4707(13) 0.8440(3) 0.058(4) Uani 1 1 d . . . . .
C52 C 0.3779(3) 0.5681(12) 0.8596(3) 0.058(4) Uani 1 1 d . . . . .
H52A H 0.382838 0.632224 0.850097 0.070 Uiso 1 1 calc R U . . .
C53 C 0.3657(3) 0.5739(12) 0.8892(3) 0.062(3) Uani 1 1 d . U . . .
C54 C 0.3609(4) 0.6801(12) 0.9030(4) 0.074(3) Uani 1 1 d . U . . .
C55 C 0.3844(4) 0.7474(14) 0.9094(5) 0.103(5) Uani 1 1 d . U . . .
H55A H 0.380078 0.815919 0.918435 0.155 Uiso 1 1 calc R U . . .
H55B H 0.398034 0.712502 0.925931 0.155 Uiso 1 1 calc R U . . .
H55C H 0.390866 0.758358 0.888119 0.155 Uiso 1 1 calc R U . . .
C56 C 0.3410(4) 0.7468(14) 0.8771(5) 0.107(5) Uani 1 1 d . U . . .
H56A H 0.324409 0.707958 0.871272 0.160 Uiso 1 1 calc R U . . .
H56B H 0.337785 0.814890 0.887470 0.160 Uiso 1 1 calc R U . . .
H56C H 0.348233 0.759342 0.856556 0.160 Uiso 1 1 calc R U . . .
C57 C 0.3489(4) 0.6726(13) 0.9358(4) 0.105(5) Uani 1 1 d . U . . .
H57A H 0.333183 0.627892 0.931527 0.157 Uiso 1 1 calc R U . . .
H57B H 0.361750 0.641588 0.954136 0.157 Uiso 1 1 calc R U . . .
H57C H 0.344119 0.743696 0.942492 0.157 Uiso 1 1 calc R U . . .
C58 C 0.3590(2) 0.4845(12) 0.9031(3) 0.053(4) Uani 1 1 d . . . . .
H58A H 0.351229 0.487651 0.922870 0.064 Uiso 1 1 calc R U . . .
C59 C 0.3634(2) 0.3827(11) 0.8884(3) 0.045(2) Uani 1 1 d . U . . .
C60 C 0.3753(2) 0.3799(11) 0.8602(3) 0.044(2) Uani 1 1 d . U . . .
C61 C 0.3672(2) 0.2095(11) 0.8718(3) 0.047(2) Uani 1 1 d . U . . .
C62 C 0.3592(2) 0.2749(10) 0.8972(3) 0.044(2) Uani 1 1 d . U . . .
C63 C 0.3456(2) 0.2298(11) 0.9216(3) 0.047(2) Uani 1 1 d . U . . .
H63A H 0.338894 0.273971 0.937178 0.056 Uiso 1 1 calc R U . . .
C64 C 0.3423(2) 0.1215(11) 0.9225(3) 0.049(3) Uani 1 1 d . U . . .
C65 C 0.3286(3) 0.0637(12) 0.9494(4) 0.059(4) Uani 1 1 d . . . . .
C66 C 0.3060(3) -0.0016(11) 0.9293(5) 0.082(6) Uani 1 1 d . . . . .
H66A H 0.293750 0.045713 0.914915 0.123 Uiso 1 1 calc R U . . .
H66B H 0.312985 -0.053461 0.915100 0.123 Uiso 1 1 calc R U . . .
H66C H 0.296801 -0.038664 0.945211 0.123 Uiso 1 1 calc R U . . .
C67 C 0.3177(3) 0.1435(14) 0.9700(3) 0.078(5) Uani 1 1 d . . . . .
H67A H 0.305018 0.187883 0.955157 0.117 Uiso 1 1 calc R U . . .
H67B H 0.308983 0.107480 0.986578 0.117 Uiso 1 1 calc R U . . .
H67C H 0.331919 0.187944 0.982009 0.117 Uiso 1 1 calc R U . . .
C68 C 0.3477(3) -0.0030(15) 0.9715(4) 0.096(6) Uani 1 1 d . . . . .
H68A H 0.354847 -0.055762 0.957745 0.144 Uiso 1 1 calc R U . . .
H68B H 0.361898 0.041281 0.983503 0.144 Uiso 1 1 calc R U . . .
H68C H 0.338962 -0.039183 0.988073 0.144 Uiso 1 1 calc R U . . .
C69 C 0.3521(2) 0.0608(12) 0.8983(3) 0.055(3) Uani 1 1 d . U . . .
H69A H 0.350236 -0.014038 0.898838 0.065 Uiso 1 1 calc R U . . .
C70 C 0.3648(2) 0.1055(11) 0.8731(3) 0.051(3) Uani 1 1 d . U . . .
C71 C 0.3736(3) 0.0354(13) 0.8495(5) 0.078(5) Uani 1 1 d . . . . .
C72 C 0.3814(4) -0.0105(17) 0.8289(5) 0.112(7) Uani 1 1 d . . . . .
H72A H 0.388008 -0.048706 0.811763 0.134 Uiso 1 1 calc R U . . .
C73 C 0.3608(4) 0.6919(17) 0.6684(5) 0.108(7) Uani 1 1 d . . . . .
H73A H 0.371567 0.731922 0.685633 0.130 Uiso 1 1 calc R U . . .
C74 C 0.3474(3) 0.6420(13) 0.6468(6) 0.083(5) Uani 1 1 d . . . . .
C75 C 0.3315(3) 0.5696(17) 0.6218(4) 0.087(6) Uani 1 1 d . . . . .
C76 C 0.3117(3) 0.6134(16) 0.5961(5) 0.097(7) Uani 1 1 d . . . . .
H76A H 0.308753 0.687657 0.596070 0.116 Uiso 1 1 calc R U . . .
C77 C 0.2973(3) 0.5547(16) 0.5720(5) 0.085(6) Uani 1 1 d . . . . .
C78 C 0.2766(3) 0.6068(16) 0.5456(6) 0.111(8) Uani 1 1 d . . . . .
C79 C 0.2587(3) 0.6865(18) 0.5644(6) 0.126(9) Uani 1 1 d . . . . .
H79A H 0.270057 0.737185 0.578574 0.189 Uiso 1 1 calc R U . . .
H79B H 0.246321 0.724943 0.547168 0.189 Uiso 1 1 calc R U . . .
H79C H 0.248918 0.644898 0.578599 0.189 Uiso 1 1 calc R U . . .
C80 C 0.2579(4) 0.5357(17) 0.5254(5) 0.133(9) Uani 1 1 d . . . . .
H80A H 0.245427 0.577024 0.509111 0.200 Uiso 1 1 calc R U . . .
H80B H 0.267213 0.485927 0.513031 0.200 Uiso 1 1 calc R U . . .
H80C H 0.248348 0.496164 0.540358 0.200 Uiso 1 1 calc R U . . .
C81 C 0.2900(4) 0.6736(16) 0.5215(6) 0.129(9) Uani 1 1 d . . . . .
H81A H 0.302653 0.721795 0.534892 0.194 Uiso 1 1 calc R U . . .
H81B H 0.299120 0.626698 0.508013 0.194 Uiso 1 1 calc R U . . .
H81C H 0.276766 0.714862 0.506366 0.194 Uiso 1 1 calc R U . . .
C82 C 0.2988(3) 0.4448(16) 0.5725(4) 0.082(5) Uani 1 1 d . . . . .
H82A H 0.287688 0.403280 0.556092 0.099 Uiso 1 1 calc R U . . .
C83 C 0.3180(3) 0.3952(11) 0.5987(4) 0.057(3) Uani 1 1 d . U . . .
C84 C 0.3339(3) 0.4587(12) 0.6222(3) 0.056(3) Uani 1 1 d . U . . .
C85 C 0.3450(2) 0.2901(11) 0.6365(3) 0.050(3) Uani 1 1 d . U . . .
C86 C 0.3250(2) 0.2882(11) 0.6077(3) 0.053(2) Uani 1 1 d . U . . .
C87 C 0.3164(3) 0.1881(11) 0.5936(3) 0.055(3) Uani 1 1 d . U . . .
H87A H 0.303408 0.183662 0.573644 0.066 Uiso 1 1 calc R U . . .
C88 C 0.3271(3) 0.0993(11) 0.6091(3) 0.055(3) Uani 1 1 d . U . . .
C89 C 0.3171(3) -0.0152(13) 0.5960(4) 0.074(5) Uani 1 1 d . . . . .
C90 C 0.3417(4) -0.0776(15) 0.5870(5) 0.120(8) Uani 1 1 d . . . . .
H90A H 0.349118 -0.037480 0.569994 0.180 Uiso 1 1 calc R U . . .
H90B H 0.355031 -0.085941 0.607542 0.180 Uiso 1 1 calc R U . . .
H90C H 0.336099 -0.147521 0.577830 0.180 Uiso 1 1 calc R U . . .
C91 C 0.3058(4) -0.0778(16) 0.6224(5) 0.104(6) Uani 1 1 d . . . . .
H91A H 0.319060 -0.085133 0.643017 0.157 Uiso 1 1 calc R U . . .
H91B H 0.290492 -0.040544 0.627724 0.157 Uiso 1 1 calc R U . . .
H91C H 0.300515 -0.148259 0.613309 0.157 Uiso 1 1 calc R U . . .
C92 C 0.2952(4) -0.0070(15) 0.5643(5) 0.114(8) Uani 1 1 d . . . . .
H92A H 0.301590 0.033023 0.546522 0.172 Uiso 1 1 calc R U . . .
H92B H 0.290003 -0.078289 0.555966 0.172 Uiso 1 1 calc R U . . .
H92C H 0.279981 0.029426 0.570382 0.172 Uiso 1 1 calc R U . . .
C93 C 0.3464(3) 0.1005(12) 0.6386(3) 0.059(3) Uani 1 1 d . U . . .
H93A H 0.353161 0.036211 0.649113 0.071 Uiso 1 1 calc R U . . .
C94 C 0.3557(3) 0.1993(11) 0.6524(3) 0.050(3) Uani 1 1 d . . . . .
C95 C 0.3735(3) 0.1964(12) 0.6838(3) 0.063(4) Uani 1 1 d . . . . .
C96 C 0.3864(3) 0.1868(14) 0.7120(3) 0.077(5) Uani 1 1 d . . . . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C48 Au1 C49 178.4(7) . . ?
C48 Au1 Ag1 58.8(5) . 2_656 ?
C49 Au1 Ag1 122.8(4) . 2_656 ?
C48 Au1 Ag2 131.5(4) . . ?
C49 Au1 Ag2 49.5(4) . . ?
Ag1 Au1 Ag2 81.87(4) 2_656 . ?
C1 Au2 C96 175.1(7) . . ?
C1 Au2 Ag2 58.0(4) . . ?
C96 Au2 Ag2 126.9(5) . . ?
C1 Au2 Ag1 132.4(4) . 2_656 ?
C96 Au2 Ag1 51.7(5) . 2_656 ?
Ag2 Au2 Ag1 82.45(4) . 2_656 ?
C25 Au3 C24 177.7(7) . . ?
C25 Au3 Ag2 50.4(3) . 2_656 ?
C24 Au3 Ag2 127.8(4) . 2_656 ?
C25 Au3 Au3 91.4(3) . 2_656 ?
C24 Au3 Au3 90.6(4) . 2_656 ?
Ag2 Au3 Au3 141.03(3) 2_656 2_656 ?
C25 Au3 Ag1 128.7(4) . . ?
C24 Au3 Ag1 49.2(4) . . ?
Ag2 Au3 Ag1 79.43(3) 2_656 . ?
Au3 Au3 Ag1 139.51(3) 2_656 . ?
C24 Ag1 C96 133.2(6) . 2_656 ?
C24 Ag1 C48 105.0(6) . 2_656 ?
C96 Ag1 C48 121.5(5) 2_656 2_656 ?
C24 Ag1 C23 28.6(4) . . ?
C96 Ag1 C23 125.4(6) 2_656 . ?
C48 Ag1 C23 108.1(6) 2_656 . ?
C24 Ag1 C95 141.6(6) . 2_656 ?
C96 Ag1 C95 26.5(4) 2_656 2_656 ?
C48 Ag1 C95 108.2(4) 2_656 2_656 ?
C23 Ag1 C95 119.5(5) . 2_656 ?
C24 Ag1 Au1 115.4(4) . 2_656 ?
C96 Ag1 Au1 97.3(4) 2_656 2_656 ?
C48 Ag1 Au1 41.9(3) 2_656 2_656 ?
C23 Ag1 Au1 136.5(4) . 2_656 ?
C95 Ag1 Au1 102.2(3) 2_656 2_656 ?
C24 Ag1 Au2 107.4(4) . 2_656 ?
C96 Ag1 Au2 42.3(3) 2_656 2_656 ?
C48 Ag1 Au2 123.7(3) 2_656 2_656 ?
C23 Ag1 Au2 122.2(4) . 2_656 ?
C95 Ag1 Au2 68.7(3) 2_656 2_656 ?
Au1 Ag1 Au2 82.54(3) 2_656 2_656 ?
C24 Ag1 Au3 40.2(3) . . ?
C96 Ag1 Au3 122.8(3) 2_656 . ?
C48 Ag1 Au3 95.5(3) 2_656 . ?
C23 Ag1 Au3 68.8(3) . . ?
C95 Ag1 Au3 148.9(3) 2_656 . ?
Au1 Ag1 Au3 82.12(3) 2_656 . ?
Au2 Ag1 Au3 81.63(3) 2_656 . ?
C49 Ag2 C25 131.3(6) . 2_656 ?
C49 Ag2 C1 118.5(5) . . ?
C25 Ag2 C1 109.8(6) 2_656 . ?
C49 Ag2 C26 124.9(6) . 2_656 ?
C25 Ag2 C26 28.8(4) 2_656 2_656 ?
C1 Ag2 C26 111.2(5) . 2_656 ?
C49 Ag2 C50 26.7(4) . . ?
C25 Ag2 C50 138.6(6) 2_656 . ?
C1 Ag2 C50 106.6(4) . . ?
C26 Ag2 C50 117.5(5) 2_656 . ?
C49 Ag2 Au2 94.4(4) . . ?
C25 Ag2 Au2 118.5(4) 2_656 . ?
C1 Ag2 Au2 43.0(3) . . ?
C26 Ag2 Au2 139.8(4) 2_656 . ?
C50 Ag2 Au2 101.4(3) . . ?
C49 Ag2 Au3 121.9(4) . 2_656 ?
C25 Ag2 Au3 40.0(3) 2_656 2_656 ?
C1 Ag2 Au3 99.2(3) . 2_656 ?
C26 Ag2 Au3 68.7(3) 2_656 2_656 ?
C50 Ag2 Au3 147.6(3) . 2_656 ?
Au2 Ag2 Au3 84.12(3) . 2_656 ?
C49 Ag2 Au1 41.9(4) . . ?
C25 Ag2 Au1 105.0(4) 2_656 . ?
C1 Ag2 Au1 123.9(3) . . ?
C26 Ag2 Au1 120.3(4) 2_656 . ?
C50 Ag2 Au1 68.6(3) . . ?
Au2 Ag2 Au1 81.84(3) . . ?
Au3 Ag2 Au1 80.85(3) 2_656 . ?
C14 N1 C12 109.0(10) . . ?
C14 N1 H1A 125.5 . . ?
C12 N1 H1A 125.5 . . ?
C36 N2 C37 108.6(10) . . ?
C36 N2 H2A 125.7 . . ?
C37 N2 H2A 125.7 . . ?
C61 N3 C60 111.2(10) . . ?
C61 N3 H3A 124.4 . . ?
C60 N3 H3A 124.4 . . ?
C85 N4 C84 108.3(11) . . ?
C85 N4 H4A 125.8 . . ?
C84 N4 H4A 125.8 . . ?
C2 C1 Au2 175.8(13) . . ?
C2 C1 Ag2 97.8(12) . . ?
Au2 C1 Ag2 79.0(4) . . ?
C1 C2 C3 170(2) . . ?
C4 C3 C12 117.6(11) . . ?
C4 C3 C2 125.6(12) . . ?
C12 C3 C2 116.7(11) . . ?
C3 C4 C5 125.4(12) . . ?
C3 C4 H4B 117.3 . . ?
C5 C4 H4B 117.3 . . ?
C4 C5 C10 116.5(11) . . ?
C4 C5 C6 119.3(12) . . ?
C10 C5 C6 124.2(11) . . ?
C5 C6 C7 110.6(13) . . ?
C5 C6 C8 109.8(14) . . ?
C7 C6 C8 109.3(13) . . ?
C5 C6 C9 110.5(11) . . ?
C7 C6 C9 109.4(16) . . ?
C8 C6 C9 107.1(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 120.0(11) . . ?
C11 C10 H10A 120.0 . . ?
C5 C10 H10A 120.0 . . ?
C10 C11 C12 120.7(12) . . ?
C10 C11 C13 133.5(11) . . ?
C12 C11 C13 105.4(11) . . ?
N1 C12 C3 131.0(12) . . ?
N1 C12 C11 109.7(11) . . ?
C3 C12 C11 119.3(12) . . ?
C15 C13 C14 118.9(12) . . ?
C15 C13 C11 134.9(11) . . ?
C14 C13 C11 106.2(10) . . ?
N1 C14 C22 129.3(11) . . ?
N1 C14 C13 109.6(11) . . ?
C22 C14 C13 120.7(11) . . ?
C13 C15 C16 122.7(12) . . ?
C13 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C15 C16 C21 116.8(11) . . ?
C15 C16 C17 121.5(10) . . ?
C21 C16 C17 121.7(11) . . ?
C18 C17 C16 108.9(12) . . ?
C18 C17 C20 110.9(13) . . ?
C16 C17 C20 111.4(10) . . ?
C18 C17 C19 110.0(13) . . ?
C16 C17 C19 107.2(12) . . ?
C20 C17 C19 108.4(13) . . ?
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 . . ?
C22 C21 C16 122.8(12) . . ?
C22 C21 H21A 118.6 . . ?
C16 C21 H21A 118.6 . . ?
C21 C22 C14 117.8(11) . . ?
C21 C22 C23 122.7(12) . . ?
C14 C22 C23 119.3(11) . . ?
C24 C23 C22 169.1(15) . . ?
C24 C23 Ag1 64.6(8) . . ?
C22 C23 Ag1 125.4(9) . . ?
C23 C24 Au3 177.1(12) . . ?
C23 C24 Ag1 86.8(9) . . ?
Au3 C24 Ag1 90.5(5) . . ?
C26 C25 Au3 177.7(15) . . ?
C26 C25 Ag2 88.7(8) . 2_656 ?
Au3 C25 Ag2 89.6(5) . 2_656 ?
C25 C26 C27 170.4(14) . . ?
C25 C26 Ag2 62.6(7) . 2_656 ?
C27 C26 Ag2 125.7(9) . 2_656 ?
C36 C27 C28 117.9(12) . . ?
C36 C27 C26 119.5(12) . . ?
C28 C27 C26 121.7(12) . . ?
C29 C28 C27 120.8(12) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C34 C29 C28 119.1(12) . . ?
C34 C29 C30 120.2(11) . . ?
C28 C29 C30 120.7(12) . . ?
C31 C30 C29 111.0(12) . . ?
C31 C30 C33 110.4(13) . . ?
C29 C30 C33 111.8(10) . . ?
C31 C30 C32 111.0(11) . . ?
C29 C30 C32 106.3(13) . . ?
C33 C30 C32 106.2(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 C35 121.4(12) . . ?
C29 C34 H34A 119.3 . . ?
C35 C34 H34A 119.3 . . ?
C34 C35 C36 118.8(12) . . ?
C34 C35 C38 136.2(11) . . ?
C36 C35 C38 104.9(11) . . ?
C27 C36 N2 128.6(12) . . ?
C27 C36 C35 121.5(12) . . ?
N2 C36 C35 109.7(12) . . ?
N2 C37 C38 109.8(11) . . ?
N2 C37 C46 128.6(12) . . ?
C38 C37 C46 121.6(11) . . ?
C37 C38 C39 119.9(12) . . ?
C37 C38 C35 107.0(10) . . ?
C39 C38 C35 133.1(11) . . ?
C40 C39 C38 121.1(11) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C45 119.0(11) . . ?
C39 C40 C41 125.1(11) . . ?
C45 C40 C41 115.9(11) . . ?
C42 C41 C44 106.5(13) . . ?
C42 C41 C43 108.0(13) . . ?
C44 C41 C43 108.0(13) . . ?
C42 C41 C40 113.7(13) . . ?
C44 C41 C40 111.0(11) . . ?
C43 C41 C40 109.5(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C40 121.9(11) . . ?
C46 C45 H45A 119.1 . . ?
C40 C45 H45A 119.1 . . ?
C45 C46 C47 125.0(12) . . ?
C45 C46 C37 116.6(11) . . ?
C47 C46 C37 118.5(11) . . ?
C48 C47 C46 175(2) . . ?
C47 C48 Au1 178.7(17) . . ?
C47 C48 Ag1 99.4(13) . 2_656 ?
Au1 C48 Ag1 79.3(6) . 2_656 ?
C50 C49 Au1 178.2(13) . . ?
C50 C49 Ag2 93.1(11) . . ?
Au1 C49 Ag2 88.7(6) . . ?
C49 C50 C51 171.3(15) . . ?
C49 C50 Ag2 60.2(9) . . ?
C51 C50 Ag2 127.5(10) . . ?
C50 C51 C60 125.9(14) . . ?
C50 C51 C52 119.1(14) . . ?
C60 C51 C52 114.7(11) . . ?
C51 C52 C53 122.9(13) . . ?
C51 C52 H52A 118.5 . . ?
C53 C52 H52A 118.5 . . ?
C58 C53 C52 119.3(13) . . ?
C58 C53 C54 122.0(13) . . ?
C52 C53 C54 118.7(13) . . ?
C55 C54 C53 113.1(15) . . ?
C55 C54 C57 109.5(14) . . ?
C53 C54 C57 112.3(13) . . ?
C55 C54 C56 103.5(15) . . ?
C53 C54 C56 112.0(13) . . ?
C57 C54 C56 105.9(15) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 C59 120.4(12) . . ?
C53 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C60 C59 C62 106.8(11) . . ?
C60 C59 C58 118.8(12) . . ?
C62 C59 C58 134.4(11) . . ?
N3 C60 C59 108.6(11) . . ?
N3 C60 C51 127.5(11) . . ?
C59 C60 C51 123.8(13) . . ?
C70 C61 N3 133.7(12) . . ?
C70 C61 C62 120.2(12) . . ?
N3 C61 C62 106.1(12) . . ?
C63 C62 C61 120.1(12) . . ?
C63 C62 C59 131.8(11) . . ?
C61 C62 C59 107.2(11) . . ?
C64 C63 C62 119.6(11) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C69 117.6(12) . . ?
C63 C64 C65 123.4(12) . . ?
C69 C64 C65 119.0(12) . . ?
C68 C65 C67 109.7(14) . . ?
C68 C65 C66 112.0(15) . . ?
C67 C65 C66 108.9(12) . . ?
C68 C65 C64 109.9(11) . . ?
C67 C65 C64 109.5(12) . . ?
C66 C65 C64 106.8(12) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 C70 123.2(13) . . ?
C64 C69 H69A 118.4 . . ?
C70 C69 H69A 118.4 . . ?
C61 C70 C69 118.9(12) . . ?
C61 C70 C71 123.0(13) . . ?
C69 C70 C71 118.0(14) . . ?
C72 C71 C70 172(2) . . ?
C71 C72 H72A 180.0 . . ?
C74 C73 H73A 180.0 . . ?
C73 C74 C75 174(2) . . ?
C84 C75 C76 116.3(18) . . ?
C84 C75 C74 124.6(14) . . ?
C76 C75 C74 119.1(19) . . ?
C77 C76 C75 123(2) . . ?
C77 C76 H76A 118.5 . . ?
C75 C76 H76A 118.5 . . ?
C76 C77 C82 121.4(15) . . ?
C76 C77 C78 119.9(19) . . ?
C82 C77 C78 118.4(18) . . ?
C80 C78 C77 115.9(17) . . ?
C80 C78 C81 109(2) . . ?
C77 C78 C81 109.4(15) . . ?
C80 C78 C79 104.8(17) . . ?
C77 C78 C79 109.5(19) . . ?
C81 C78 C79 108.0(16) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C77 C82 C83 118.1(15) . . ?
C77 C82 H82A 121.0 . . ?
C83 C82 H82A 121.0 . . ?
C84 C83 C86 106.4(12) . . ?
C84 C83 C82 119.1(14) . . ?
C86 C83 C82 134.4(14) . . ?
C83 C84 N4 109.1(13) . . ?
C83 C84 C75 121.9(13) . . ?
N4 C84 C75 128.8(14) . . ?
N4 C85 C94 128.9(12) . . ?
N4 C85 C86 108.1(11) . . ?
C94 C85 C86 122.8(13) . . ?
C85 C86 C87 118.2(12) . . ?
C85 C86 C83 107.9(12) . . ?
C87 C86 C83 133.9(12) . . ?
C88 C87 C86 118.8(13) . . ?
C88 C87 H87A 120.6 . . ?
C86 C87 H87A 120.6 . . ?
C87 C88 C93 123.3(13) . . ?
C87 C88 C89 121.3(12) . . ?
C93 C88 C89 115.3(12) . . ?
C91 C89 C92 106.5(15) . . ?
C91 C89 C88 112.9(14) . . ?
C92 C89 C88 110.9(12) . . ?
C91 C89 C90 109.1(15) . . ?
C92 C89 C90 110.3(15) . . ?
C88 C89 C90 107.2(13) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C93 C94 118.6(12) . . ?
C88 C93 H93A 120.7 . . ?
C94 C93 H93A 120.7 . . ?
C85 C94 C93 118.2(12) . . ?
C85 C94 C95 125.1(13) . . ?
C93 C94 C95 116.3(12) . . ?
C96 C95 C94 172.0(17) . . ?
C96 C95 Ag1 60.6(10) . 2_656 ?
C94 C95 Ag1 127.3(10) . 2_656 ?
C95 C96 Au2 173.2(14) . . ?
C95 C96 Ag1 92.9(11) . 2_656 ?
Au2 C96 Ag1 86.0(6) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C48 1.970(15) . ?
Au1 C49 2.026(15) . ?
Au1 Ag1 2.8989(14) 2_656 ?
Au1 Ag2 3.0340(13) . ?
Au2 C1 2.018(11) . ?
Au2 C96 2.021(12) . ?
Au2 Ag2 2.9025(15) . ?
Au2 Ag1 2.9967(13) 2_656 ?
Au3 C25 1.938(13) . ?
Au3 C24 1.983(13) . ?
Au3 Ag2 3.0157(11) 2_656 ?
Au3 Au3 3.0391(11) 2_656 ?
Au3 Ag1 3.0695(11) . ?
Ag1 C24 2.325(13) . ?
Ag1 C96 2.358(17) 2_656 ?
Ag1 C48 2.523(19) 2_656 ?
Ag1 C23 2.570(12) . ?
Ag1 C95 2.703(14) 2_656 ?
Ag2 C49 2.307(15) . ?
Ag2 C25 2.325(12) 2_656 ?
Ag2 C1 2.508(15) . ?
Ag2 C26 2.618(12) 2_656 ?
Ag2 C50 2.654(14) . ?
N1 C14 1.365(15) . ?
N1 C12 1.388(16) . ?
N1 H1A 0.8800 . ?
N2 C36 1.375(16) . ?
N2 C37 1.380(15) . ?
N2 H2A 0.8800 . ?
N3 C61 1.365(15) . ?
N3 C60 1.368(16) . ?
N3 H3A 0.8800 . ?
N4 C85 1.377(16) . ?
N4 C84 1.399(16) . ?
N4 H4A 0.8800 . ?
C1 C2 1.189(16) . ?
C2 C3 1.458(16) . ?
C3 C4 1.335(16) . ?
C3 C12 1.419(17) . ?
C4 C5 1.415(17) . ?
C4 H4B 0.9500 . ?
C5 C10 1.423(17) . ?
C5 C6 1.503(18) . ?
C6 C7 1.54(2) . ?
C6 C8 1.58(2) . ?
C6 C9 1.589(18) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.364(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.437(17) . ?
C11 C13 1.457(17) . ?
C13 C15 1.346(16) . ?
C13 C14 1.442(17) . ?
C14 C22 1.395(17) . ?
C15 C16 1.390(17) . ?
C15 H15A 0.9500 . ?
C16 C21 1.439(15) . ?
C16 C17 1.545(17) . ?
C17 C18 1.50(2) . ?
C17 C20 1.546(17) . ?
C17 C19 1.58(2) . ?
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 C22 1.366(17) . ?
C21 H21A 0.9500 . ?
C22 C23 1.398(17) . ?
C23 C24 1.233(18) . ?
C25 C26 1.260(17) . ?
C26 C27 1.444(17) . ?
C27 C36 1.357(18) . ?
C27 C28 1.433(17) . ?
C28 C29 1.396(16) . ?
C28 H28A 0.9500 . ?
C29 C34 1.372(17) . ?
C29 C30 1.547(16) . ?
C30 C31 1.47(2) . ?
C30 C33 1.552(17) . ?
C30 C32 1.62(2) . ?
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 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.382(17) . ?
C34 H34A 0.9500 . ?
C35 C36 1.420(17) . ?
C35 C38 1.465(18) . ?
C37 C38 1.389(17) . ?
C37 C46 1.453(17) . ?
C38 C39 1.394(16) . ?
C39 C40 1.345(16) . ?
C39 H39A 0.9500 . ?
C40 C45 1.481(17) . ?
C40 C41 1.553(17) . ?
C41 C42 1.48(2) . ?
C41 C44 1.520(18) . ?
C41 C43 1.53(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.348(17) . ?
C45 H45A 0.9500 . ?
C46 C47 1.398(16) . ?
C47 C48 1.268(18) . ?
C49 C50 1.196(18) . ?
C50 C51 1.402(16) . ?
C51 C60 1.405(18) . ?
C51 C52 1.421(19) . ?
C52 C53 1.439(18) . ?
C52 H52A 0.9500 . ?
C53 C58 1.334(18) . ?
C53 C54 1.490(19) . ?
C54 C55 1.47(2) . ?
C54 C57 1.56(2) . ?
C54 C56 1.57(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.450(18) . ?
C58 H58A 0.9500 . ?
C59 C60 1.382(16) . ?
C59 C62 1.432(17) . ?
C61 C70 1.321(17) . ?
C61 C62 1.430(17) . ?
C62 C63 1.420(16) . ?
C63 C64 1.378(17) . ?
C63 H63A 0.9500 . ?
C64 C69 1.401(18) . ?
C64 C65 1.574(18) . ?
C65 C68 1.468(19) . ?
C65 C67 1.48(2) . ?
C65 C66 1.54(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.416(18) . ?
C69 H69A 0.9500 . ?
C70 C71 1.43(2) . ?
C71 C72 1.14(2) . ?
C72 H72A 0.9500 . ?
C73 C74 1.19(2) . ?
C73 H73A 0.9500 . ?
C74 C75 1.49(3) . ?
C75 C84 1.41(2) . ?
C75 C76 1.43(2) . ?
C76 C77 1.33(3) . ?
C76 H76A 0.9500 . ?
C77 C82 1.39(2) . ?
C77 C78 1.51(2) . ?
C78 C80 1.46(3) . ?
C78 C81 1.54(3) . ?
C78 C79 1.64(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.450(18) . ?
C82 H82A 0.9500 . ?
C83 C84 1.387(19) . ?
C83 C86 1.428(18) . ?
C85 C94 1.379(17) . ?
C85 C86 1.403(17) . ?
C86 C87 1.422(18) . ?
C87 C88 1.351(17) . ?
C87 H87A 0.9500 . ?
C88 C93 1.404(17) . ?
C88 C89 1.59(2) . ?
C89 C91 1.52(2) . ?
C89 C92 1.55(2) . ?
C89 C90 1.60(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.412(18) . ?
C93 H93A 0.9500 . ?
C94 C95 1.421(16) . ?
C95 C96 1.208(16) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.031 0.603 0.144 11725 3991 ' '
