#------------------------------------------------------------------------------
#$Date: 2021-07-23 04:52:16 +0300 (Fri, 23 Jul 2021) $
#$Revision: 267708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564235.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_1564235
loop_
_publ_author_name
'Takeda, Hiroto'
'Kojima, Tatsuhiro'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 A mesoporous ionic solid with 272 AuI6AgI3CuII3 complex cations in a
 super huge crystal lattice
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02497C
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C112 H138 Ag3 Au6 Cu3 N6 O15 P6 S6, 1(C2 F3 O2), 2[C2 F3 O2], 15[H2O]'
_chemical_formula_sum            'C118 H168 Ag3 Au6 Cu3 F9 N6 O36 P6 S6'
_chemical_formula_weight         4491.78
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-27 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.2549(7)
_cell_length_b                   19.2549(7)
_cell_length_c                   74.3872(14)
_cell_measurement_reflns_used    56228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.137
_cell_measurement_theta_min      0.495
_cell_volume                     23884.2(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'RIGAKU 1/4chi goniometer with PILATUS3 X CdTe 1M'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4281
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            56228
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        14.884
_diffrn_reflns_theta_max         16.137
_diffrn_reflns_theta_min         0.495
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       'rhomboidal plate'
_exptl_crystal_F_000             13050
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 5145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         11785
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+64.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                11274
_reflns_number_total             11785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02497c2.cif
_cod_data_source_block           II'_sq
_cod_original_cell_volume        23884.2(18)
_cod_database_code               1564235
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.848
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
C1 C -0.0998(8) 0.6962(7) 0.0097(2) 0.110(4) Uani 1 1 d . U . . .
C2 C -0.0137(10) 0.7250(10) 0.0058(3) 0.148(7) Uani 1 1 d D U . . .
H2 H 0.013018 0.784792 0.005462 0.178 Uiso 1 1 calc R U . . .
C3 C 0.0084(8) 0.7002(9) -0.0120(2) 0.124(5) Uani 1 1 d D U . . .
C4 C -0.1119(11) 0.7375(9) 0.0265(3) 0.152(7) Uani 1 1 d . U . . .
H4A H -0.169384 0.716547 0.028399 0.227 Uiso 1 1 calc R U . . .
H4B H -0.088851 0.726489 0.037078 0.227 Uiso 1 1 calc R U . . .
H4C H -0.085222 0.795572 0.024469 0.227 Uiso 1 1 calc R U . . .
C5 C -0.1450(10) 0.7078(7) -0.0062(3) 0.127(5) Uani 1 1 d . U . . .
H5A H -0.200984 0.687669 -0.002755 0.190 Uiso 1 1 calc R U . . .
H5B H -0.119626 0.764922 -0.009126 0.190 Uiso 1 1 calc R U . . .
H5C H -0.142911 0.678092 -0.016664 0.190 Uiso 1 1 calc R U . . .
C6 C 0.0219(7) 0.4171(9) 0.0178(2) 0.105(4) Uani 1 1 d . . . . .
C7 C 0.0911(8) 0.5014(11) 0.0212(2) 0.123(5) Uani 1 1 d D U . . .
H7 H 0.141882 0.499219 0.021765 0.148 Uiso 1 1 calc R U . . .
C8 C 0.0823(10) 0.5387(12) 0.0389(2) 0.158(7) Uani 1 1 d D U . . .
C9 C 0.0076(7) 0.3639(11) 0.0341(2) 0.129(6) Uani 1 1 d . . . . .
H9A H -0.005697 0.386214 0.044493 0.194 Uiso 1 1 calc R U . . .
H9B H -0.036939 0.309899 0.031571 0.194 Uiso 1 1 calc R U . . .
H9C H 0.056175 0.361361 0.036624 0.194 Uiso 1 1 calc R U . . .
C10 C 0.0420(8) 0.3846(10) 0.0019(3) 0.125(6) Uani 1 1 d . . . . .
H10A H 0.051086 0.419601 -0.008422 0.187 Uiso 1 1 calc R U . . .
H10B H 0.090749 0.382133 0.004376 0.187 Uiso 1 1 calc R U . . .
H10C H -0.002365 0.330670 -0.000676 0.187 Uiso 1 1 calc R U . . .
C11 C -0.0811(3) 0.4287(3) -0.03918(8) 0.0553(17) Uani 1 1 d G . . . .
C12 C -0.0925(3) 0.3544(3) -0.04446(10) 0.075(3) Uani 1 1 d G . . . .
H12 H -0.145104 0.309286 -0.044965 0.090 Uiso 1 1 calc R U . . .
C13 C -0.0269(4) 0.3463(3) -0.04899(11) 0.090(4) Uani 1 1 d G . . . .
H13 H -0.034679 0.295551 -0.052598 0.109 Uiso 1 1 calc R U . . .
C14 C 0.0500(3) 0.4124(4) -0.04825(11) 0.092(3) Uani 1 1 d G . . . .
H14 H 0.094875 0.406776 -0.051346 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0614(2) 0.4866(4) -0.04297(10) 0.083(3) Uani 1 1 d G . . . .
H15 H 0.114004 0.531736 -0.042461 0.100 Uiso 1 1 calc R U . . .
C16 C -0.0042(3) 0.4947(3) -0.03844(9) 0.066(2) Uani 1 1 d G . . . .
H16 H 0.003579 0.545473 -0.034828 0.079 Uiso 1 1 calc R U . . .
C17 C -0.1692(4) 0.4991(4) -0.05479(7) 0.063(2) Uani 1 1 d G . . . .
C18 C -0.2031(4) 0.4596(4) -0.07083(8) 0.085(3) Uani 1 1 d G . . . .
H18 H -0.226518 0.403045 -0.071559 0.102 Uiso 1 1 calc R U . . .
C19 C -0.2027(5) 0.5030(6) -0.08581(7) 0.117(6) Uani 1 1 d G . . . .
H19 H -0.225919 0.475991 -0.096777 0.140 Uiso 1 1 calc R U . . .
C20 C -0.1685(5) 0.5858(6) -0.08475(11) 0.133(7) Uani 1 1 d G . . . .
H20 H -0.168230 0.615402 -0.094987 0.159 Uiso 1 1 calc R U . . .
C21 C -0.1346(5) 0.6253(4) -0.06871(13) 0.120(6) Uani 1 1 d G . . . .
H21 H -0.111139 0.681869 -0.067980 0.144 Uiso 1 1 calc R U . . .
C22 C -0.1349(4) 0.5819(4) -0.05373(10) 0.087(3) Uani 1 1 d G . . . .
H22 H -0.111736 0.608925 -0.042762 0.104 Uiso 1 1 calc R U . . .
C23 C -0.1330(4) 0.5709(3) 0.06857(9) 0.067(2) Uani 1 1 d G . . . .
C24 C -0.1817(3) 0.6006(3) 0.07442(9) 0.075(3) Uani 1 1 d G . . . .
H24 H -0.237654 0.565350 0.075908 0.090 Uiso 1 1 calc R U . . .
C25 C -0.1486(5) 0.6819(4) 0.07809(11) 0.104(4) Uani 1 1 d G . . . .
H25 H -0.181864 0.702172 0.082085 0.125 Uiso 1 1 calc R U . . .
C26 C -0.0667(5) 0.7335(3) 0.07590(12) 0.127(6) Uani 1 1 d G . . . .
H26 H -0.044048 0.789041 0.078411 0.152 Uiso 1 1 calc R U . . .
C27 C -0.0180(4) 0.7038(4) 0.07005(13) 0.143(8) Uani 1 1 d G . . . .
H27 H 0.037977 0.739089 0.068561 0.171 Uiso 1 1 calc R U . . .
C28 C -0.0511(4) 0.6225(4) 0.06638(11) 0.102(4) Uani 1 1 d G . . . .
H28 H -0.017812 0.602267 0.062385 0.122 Uiso 1 1 calc R U . . .
C29 C -0.1382(4) 0.4314(5) 0.08362(8) 0.075(3) Uani 1 1 d G U . . .
C30 C -0.1765(4) 0.4167(4) 0.10018(8) 0.083(3) Uani 1 1 d G U . . .
H30 H -0.222449 0.422448 0.101533 0.100 Uiso 1 1 calc R U . . .
C31 C -0.1475(6) 0.3937(5) 0.11477(7) 0.121(5) Uani 1 1 d G U . . .
H31 H -0.173662 0.383704 0.126086 0.145 Uiso 1 1 calc R U . . .
C32 C -0.0803(6) 0.3854(6) 0.11279(12) 0.147(7) Uani 1 1 d G U . . .
H32 H -0.060459 0.369647 0.122759 0.177 Uiso 1 1 calc R U . . .
C33 C -0.0420(5) 0.4000(7) 0.09623(15) 0.179(9) Uani 1 1 d G U . . .
H33 H 0.003957 0.394336 0.094880 0.214 Uiso 1 1 calc R U . . .
C34 C -0.0710(5) 0.4231(7) 0.08165(11) 0.126(5) Uani 1 1 d G U . . .
H34 H -0.044829 0.433081 0.070328 0.151 Uiso 1 1 calc R U . . .
C35 C -0.2520(4) 0.3466(4) -0.03492(9) 0.0497(15) Uani 1 1 d . . . . .
H35A H -0.260040 0.327068 -0.047487 0.060 Uiso 1 1 calc R U . . .
H35B H -0.238820 0.311295 -0.027793 0.060 Uiso 1 1 calc R U . . .
C36 C -0.333333 0.333333 -0.02806(15) 0.045(2) Uani 1 3 d S T P . .
C37 C -0.333333 0.333333 -0.00718(15) 0.043(2) Uani 1 3 d S T P . .
H37A H -0.384966 0.324929 -0.002791 0.064 Uiso 0.3333 1 calc R U P . .
H37B H -0.324929 0.290106 -0.002791 0.064 Uiso 0.3333 1 calc R U P . .
H37C H -0.290106 0.384966 -0.002791 0.064 Uiso 0.3333 1 calc R U P . .
C38 C -0.2791(4) 0.4201(4) 0.06520(9) 0.0474(15) Uani 1 1 d . . . . .
H38A H -0.293627 0.421369 0.077919 0.057 Uiso 1 1 calc R U . . .
H38B H -0.293701 0.455257 0.058419 0.057 Uiso 1 1 calc R U . . .
C39 C -0.333333 0.333333 0.05825(15) 0.042(2) Uani 1 3 d S T P . .
C40 C -0.333333 0.333333 0.03757(16) 0.047(3) Uani 1 3 d S T P . .
H40A H -0.367580 0.278488 0.033183 0.070 Uiso 0.3333 1 calc R U P . .
H40B H -0.353933 0.367579 0.033183 0.070 Uiso 0.3333 1 calc R U P . .
H40C H -0.278488 0.353933 0.033183 0.070 Uiso 0.3333 1 calc R U P . .
N1 N 0.0246(7) 0.7061(9) 0.0210(2) 0.157(7) Uani 1 1 d . . . . .
H1A H -0.012521 0.680428 0.029777 0.188 Uiso 1 1 calc R U . . .
H1B H 0.064464 0.752680 0.025685 0.188 Uiso 1 1 calc R U . . .
N2 N 0.0988(7) 0.5571(7) 0.00653(18) 0.128(5) Uani 1 1 d D . . . .
H2A H 0.067096 0.527881 -0.002806 0.154 Uiso 1 1 calc R U . . .
H2B H 0.150440 0.582902 0.002567 0.154 Uiso 1 1 calc R U . . .
O1 O 0.0361(6) 0.6541(7) -0.01082(15) 0.126(4) Uani 1 1 d D U . . .
O2 O -0.0090(8) 0.7195(9) -0.0269(2) 0.152(4) Uani 1 1 d D U . . .
O3 O 0.0709(6) 0.5969(9) 0.03801(16) 0.153(5) Uani 1 1 d D U . . .
O4 O 0.0898(7) 0.5135(12) 0.05400(17) 0.198(7) Uani 1 1 d D U . . .
O1W O 0.1995(7) 0.7451(8) 0.0156(3) 0.221(10) Uani 1 1 d D . . . .
P1 P -0.16363(12) 0.44696(12) -0.03467(3) 0.0496(4) Uani 1 1 d . . . . .
P2 P -0.17015(12) 0.46592(13) 0.06417(3) 0.0543(5) Uani 1 1 d . . . . .
S1 S -0.14916(16) 0.58675(15) 0.01631(4) 0.0733(6) Uani 1 1 d . . . . .
S2 S -0.06996(14) 0.42354(16) 0.01192(3) 0.0692(6) Uani 1 1 d . . . . .
Cu1 Cu 0.06898(10) 0.63904(14) 0.01366(3) 0.1484(10) Uani 1 1 d . . . . .
Ag1 Ag -0.28737(4) 0.54120(3) 0.01390(2) 0.05693(14) Uani 1 1 d . . . . .
Au1 Au -0.15128(2) 0.51855(2) -0.00945(2) 0.05313(8) Uani 1 1 d . . . . .
Au2 Au -0.11983(2) 0.44626(2) 0.03827(2) 0.05526(8) Uani 1 1 d . . . . .
C41 C 0.3036(12) 0.6178(10) -0.0115(3) 0.104(9) Uani 0.3333 1 d D U P A -1
C42 C 0.3720(10) 0.6876(10) -0.0210(2) 0.060(5) Uani 0.3333 1 d D U P A -1
O5 O 0.2435(16) 0.620(2) -0.0073(7) 0.19(2) Uani 0.3333 1 d D U P A -1
O6 O 0.3037(18) 0.5537(12) -0.0106(5) 0.158(14) Uani 0.3333 1 d D U P A -1
F1 F 0.3653(10) 0.6824(19) -0.03899(17) 0.119(9) Uani 0.3333 1 d D U P A -1
F2 F 0.3803(9) 0.7598(8) -0.0178(3) 0.073(5) Uani 0.3333 1 d D U P A -1
F3 F 0.4436(11) 0.6944(16) -0.0174(4) 0.161(11) Uani 0.3333 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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 -1.0457 2.9565 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4577 3.8494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2577 0.5031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0044 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0007 0.0011 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0021 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0379 0.0333 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0481 0.0440 '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
C2 C1 C5 113.7(14) . . ?
C2 C1 C4 112.8(13) . . ?
C5 C1 C4 107.3(15) . . ?
C2 C1 S1 108.1(13) . . ?
C5 C1 S1 110.7(9) . . ?
C4 C1 S1 103.8(10) . . ?
N1 C2 C1 111.0(15) . . ?
N1 C2 C3 109.3(16) . . ?
C1 C2 C3 118.6(13) . . ?
O1 C3 O2 122.8(16) . . ?
O1 C3 C2 116.2(17) . . ?
O2 C3 C2 120.6(18) . . ?
C10 C6 C9 110.4(14) . . ?
C10 C6 C7 107.8(11) . . ?
C9 C6 C7 111.0(14) . . ?
C10 C6 S2 107.1(11) . . ?
C9 C6 S2 111.8(8) . . ?
C7 C6 S2 108.6(11) . . ?
N2 C7 C6 111.7(13) . . ?
N2 C7 C8 106.4(15) . . ?
C6 C7 C8 113.1(12) . . ?
O3 C8 O4 120(2) . . ?
O3 C8 C7 118.9(16) . . ?
O4 C8 C7 121(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 123.1(3) . . ?
C16 C11 P1 116.7(3) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 122.7(4) . . ?
C22 C17 P1 117.2(4) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P2 123.1(4) . . ?
C28 C23 P2 116.9(4) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P2 122.5(4) . . ?
C34 C29 P2 117.5(4) . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C29 120.0 . . ?
C36 C35 P1 120.2(4) . . ?
C35 C36 C35 109.6(5) . 3_455 ?
C35 C36 C35 109.6(5) . 2_565 ?
C35 C36 C35 109.6(5) 3_455 2_565 ?
C35 C36 C37 109.3(5) . . ?
C35 C36 C37 109.3(5) 3_455 . ?
C35 C36 C37 109.3(5) 2_565 . ?
C39 C38 P2 119.8(5) . . ?
C40 C39 C38 109.5(5) . . ?
C40 C39 C38 109.5(5) . 3_455 ?
C38 C39 C38 109.5(5) . 3_455 ?
C40 C39 C38 109.5(5) . 2_565 ?
C38 C39 C38 109.5(5) . 2_565 ?
C38 C39 C38 109.5(5) 3_455 2_565 ?
C2 N1 Cu1 112.6(9) . . ?
C7 N2 Cu1 114.3(9) . . ?
C3 O1 Cu1 116.6(10) . . ?
C8 O3 Cu1 117.4(11) . . ?
C11 P1 C35 103.6(3) . . ?
C11 P1 C17 104.5(3) . . ?
C35 P1 C17 107.0(3) . . ?
C11 P1 Au1 115.7(2) . . ?
C35 P1 Au1 114.2(2) . . ?
C17 P1 Au1 111.0(2) . . ?
C23 P2 C29 104.3(4) . . ?
C23 P2 C38 104.4(3) . . ?
C29 P2 C38 107.8(3) . . ?
C23 P2 Au2 112.2(2) . . ?
C29 P2 Au2 111.3(3) . . ?
C38 P2 Au2 116.0(2) . . ?
C1 S1 Au1 105.8(4) . . ?
C1 S1 Ag1 103.9(5) . . ?
Au1 S1 Ag1 91.70(10) . . ?
C6 S2 Au2 107.8(5) . . ?
C6 S2 Ag1 101.2(4) . 3_455 ?
Au2 S2 Ag1 88.05(8) . 3_455 ?
N1 Cu1 O3 96.8(7) . . ?
N1 Cu1 O1 83.3(6) . . ?
O3 Cu1 O1 163.8(4) . . ?
N1 Cu1 N2 171.9(5) . . ?
O3 Cu1 N2 81.3(6) . . ?
O1 Cu1 N2 96.3(6) . . ?
N1 Cu1 O1W 92.3(5) . . ?
O3 Cu1 O1W 94.0(7) . . ?
O1 Cu1 O1W 102.3(6) . . ?
N2 Cu1 O1W 95.7(5) . . ?
S1 Ag1 S2 175.26(9) . 2_565 ?
S1 Ag1 Au2 136.26(8) . 2_565 ?
S2 Ag1 Au2 45.40(6) 2_565 2_565 ?
S1 Ag1 Au1 43.63(6) . . ?
S2 Ag1 Au1 139.47(7) 2_565 . ?
Au2 Ag1 Au1 138.99(2) 2_565 . ?
P1 Au1 S1 175.66(8) . . ?
P1 Au1 Ag1 131.05(5) . . ?
S1 Au1 Ag1 44.67(7) . . ?
P2 Au2 S2 178.90(9) . . ?
P2 Au2 Ag1 132.36(5) . 3_455 ?
S2 Au2 Ag1 46.56(7) . 3_455 ?
O5 C41 O6 119.8(18) . . ?
O5 C41 C42 120.5(15) . . ?
O6 C41 C42 118.6(16) . . ?
F2 C42 F1 102.2(14) . . ?
F2 C42 F3 106.2(14) . . ?
F1 C42 F3 105.1(14) . . ?
F2 C42 C41 116.2(13) . . ?
F1 C42 C41 113.1(13) . . ?
F3 C42 C41 112.8(13) . . ?
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
C1 C2 1.49(2) . ?
C1 C5 1.55(2) . ?
C1 C4 1.561(17) . ?
C1 S1 1.893(13) . ?
C2 N1 1.49(3) . ?
C2 C3 1.541(18) . ?
C3 O1 1.246(16) . ?
C3 O2 1.263(16) . ?
C6 C10 1.48(2) . ?
C6 C9 1.516(19) . ?
C6 C7 1.52(2) . ?
C6 S2 1.885(12) . ?
C7 N2 1.48(2) . ?
C7 C8 1.55(2) . ?
C8 O3 1.246(17) . ?
C8 O4 1.264(17) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 P1 1.822(4) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 P1 1.835(5) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 P2 1.806(5) . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C29 P2 1.823(5) . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.542(8) . ?
C35 P1 1.829(8) . ?
C36 C37 1.553(15) . ?
C38 C39 1.551(8) . ?
C38 P2 1.827(7) . ?
C39 C40 1.538(15) . ?
N1 Cu1 1.949(15) . ?
N2 Cu1 2.002(14) . ?
O1 Cu1 1.996(14) . ?
O3 Cu1 1.993(17) . ?
O1W Cu1 2.318(10) . ?
P1 Au1 2.269(2) . ?
P2 Au2 2.271(2) . ?
S1 Au1 2.312(2) . ?
S1 Ag1 2.356(3) . ?
S2 Au2 2.319(2) . ?
S2 Ag1 2.364(3) 3_455 ?
Ag1 Au2 3.2546(7) 2_565 ?
Ag1 Au1 3.3491(7) . ?
C41 O5 1.222(13) . ?
C41 O6 1.235(13) . ?
C41 C42 1.507(13) . ?
C42 F2 1.338(15) . ?
C42 F1 1.345(15) . ?
C42 F3 1.347(15) . ?
