#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:07:10 +0200 (lun 06 de sep de 2021) $
#$Revision: 268746 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707949.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_7707949
loop_
_publ_author_name
'Ang, Pau Lin'
'Nguyen, Van Ha'
'Yip, John H. K.'
_publ_section_title
;
 A dynamic tetranuclear gold(i)-cyclophane - gold(i)-centred chirality and
 fluxionality arising from an intramolecular shift of Au-S bonds.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11422
_journal_page_last               11428
_journal_paper_doi               10.1039/d1dt01984h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C96 H84 Au4 O2 P4 S4'
_chemical_formula_weight         2309.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc282n01
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                109.2250(16)
_cell_angle_beta                 99.6320(17)
_cell_angle_gamma                100.9310(16)
_cell_formula_units_Z            1
_cell_length_a                   12.8550(6)
_cell_length_b                   13.0540(7)
_cell_length_c                   13.8019(7)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.75
_cell_volume                     2080.26(18)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.051
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    7.258
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Thin_Plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+3.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8608
_reflns_number_total             10343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01984h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707949.cif.
;
_cod_database_code               7707949
_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   0.325
_shelx_estimated_absorpt_t_max   0.670
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.30581(2) 0.69123(2) 0.56613(2) 0.01513(4) Uani 1 1 d . . . . .
Au2 Au 0.45657(2) 1.32427(2) 0.39046(2) 0.01367(4) Uani 1 1 d . . . . .
P1 P 0.24916(7) 0.71872(8) 0.41515(8) 0.01412(18) Uani 1 1 d . . . . .
P2 P 0.31838(7) 1.16490(8) 0.31337(8) 0.01349(18) Uani 1 1 d . . . . .
S1 S 0.39304(7) 0.52134(7) 0.56659(7) 0.01475(18) Uani 1 1 d . . . . .
S2 S 0.31539(8) 0.72368(8) 0.74527(8) 0.01874(19) Uani 1 1 d . . . . .
C1 C 0.3925(3) 0.5285(3) 0.6973(3) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.4210(3) 0.4421(3) 0.7253(3) 0.0199(8) Uani 1 1 d . . . . .
H2 H 0.436383 0.381822 0.673763 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4271(3) 0.4426(4) 0.8262(3) 0.0242(9) Uani 1 1 d . . . . .
H3 H 0.445657 0.382717 0.843722 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4061(3) 0.5313(4) 0.9017(3) 0.0249(9) Uani 1 1 d . . . . .
H4 H 0.412869 0.533698 0.972114 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3753(3) 0.6162(4) 0.8749(3) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.361094 0.676310 0.927640 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3645(3) 0.6160(3) 0.7716(3) 0.0167(7) Uani 1 1 d . . . . .
C7 C 0.2936(3) 0.8619(3) 0.4186(3) 0.0134(7) Uani 1 1 d . . . . .
C8 C 0.3851(3) 0.8951(3) 0.3811(3) 0.0147(7) Uani 1 1 d . . . . .
C9 C 0.4671(3) 0.8349(3) 0.3683(3) 0.0170(7) Uani 1 1 d . . . . .
H9 H 0.461325 0.770477 0.386862 0.020 Uiso 1 1 calc R U . . .
C10 C 0.5532(3) 0.8676(3) 0.3301(3) 0.0194(8) Uani 1 1 d . . . . .
H10 H 0.606156 0.825614 0.321824 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5646(3) 0.9631(3) 0.3026(3) 0.0195(8) Uani 1 1 d . . . . .
H11 H 0.624338 0.984489 0.274809 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4898(3) 1.0254(3) 0.3158(3) 0.0167(7) Uani 1 1 d . . . . .
H12 H 0.499047 1.090179 0.297673 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3988(3) 0.9956(3) 0.3560(3) 0.0148(7) Uani 1 1 d . . . . .
C14 C 0.3222(3) 1.0607(3) 0.3755(3) 0.0154(7) Uani 1 1 d . . . . .
C15 C 0.2531(3) 1.0448(3) 0.4412(3) 0.0144(7) Uani 1 1 d . . . . .
C16 C 0.2027(3) 1.1285(3) 0.4940(3) 0.0180(8) Uani 1 1 d . . . . .
H16 H 0.214527 1.197704 0.483456 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1384(3) 1.1114(3) 0.5591(3) 0.0214(8) Uani 1 1 d . . . . .
H17 H 0.106545 1.168822 0.593640 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1186(3) 1.0090(3) 0.5758(3) 0.0201(8) Uani 1 1 d . . . . .
H18 H 0.072570 0.997304 0.620477 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1658(3) 0.9265(3) 0.5276(3) 0.0172(8) Uani 1 1 d . . . . .
H19 H 0.151043 0.857626 0.538673 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2365(3) 0.9416(3) 0.4613(3) 0.0150(7) Uani 1 1 d . . . . .
C1W C 0.1813(3) 1.1867(3) 0.2987(3) 0.0167(7) Uani 1 1 d . . . . .
C2W C 0.1734(3) 1.2974(3) 0.3424(3) 0.0221(8) Uani 1 1 d . . . . .
H2W H 0.237626 1.357566 0.377239 0.027 Uiso 1 1 calc R U . . .
C3W C 0.0702(3) 1.3189(4) 0.3343(4) 0.0277(9) Uani 1 1 d . . . . .
H3W H 0.064924 1.393788 0.365018 0.033 Uiso 1 1 calc R U . . .
C4W C -0.0235(4) 1.2330(4) 0.2827(4) 0.0317(10) Uani 1 1 d . . . . .
H4W H -0.093144 1.248311 0.277283 0.038 Uiso 1 1 calc R U . . .
C5W C -0.0150(3) 1.1235(4) 0.2384(4) 0.0298(10) Uani 1 1 d . . . . .
H5W H -0.079488 1.063892 0.202369 0.036 Uiso 1 1 calc R U . . .
C6W C 0.0865(3) 1.1001(3) 0.2462(3) 0.0238(9) Uani 1 1 d . . . . .
H6W H 0.091096 1.024877 0.215632 0.029 Uiso 1 1 calc R U . . .
C1X C 0.3254(3) 1.0919(3) 0.1774(3) 0.0164(7) Uani 1 1 d . . . . .
C2X C 0.3902(3) 1.1500(3) 0.1315(3) 0.0218(8) Uani 1 1 d . . . . .
H2X H 0.428301 1.226714 0.170355 0.026 Uiso 1 1 calc R U . . .
C3X C 0.4002(4) 1.0972(4) 0.0292(3) 0.0295(10) Uani 1 1 d . . . . .
H3X H 0.445103 1.137667 -0.001306 0.035 Uiso 1 1 calc R U . . .
C4X C 0.3444(4) 0.9855(4) -0.0280(4) 0.0320(10) Uani 1 1 d . . . . .
H4X H 0.351214 0.949187 -0.097713 0.038 Uiso 1 1 calc R U . . .
C5X C 0.2785(4) 0.9264(4) 0.0168(3) 0.0300(10) Uani 1 1 d . . . . .
H5X H 0.239861 0.849928 -0.022616 0.036 Uiso 1 1 calc R U . . .
C6X C 0.2689(3) 0.9792(3) 0.1195(3) 0.0234(8) Uani 1 1 d . . . . .
H6X H 0.224092 0.938669 0.150084 0.028 Uiso 1 1 calc R U . . .
C1Y C 0.0994(3) 0.6808(3) 0.3709(3) 0.0156(7) Uani 1 1 d . . . . .
C2Y C 0.0475(3) 0.6991(3) 0.2833(3) 0.0225(8) Uani 1 1 d . . . . .
H2Y H 0.088930 0.741954 0.252201 0.027 Uiso 1 1 calc R U . . .
C3Y C -0.0642(3) 0.6550(4) 0.2413(3) 0.0264(9) Uani 1 1 d . . . . .
H3Y H -0.098842 0.665753 0.180306 0.032 Uiso 1 1 calc R U . . .
C4Y C -0.1254(3) 0.5951(4) 0.2882(3) 0.0258(9) Uani 1 1 d . . . . .
H4Y H -0.202011 0.564573 0.259286 0.031 Uiso 1 1 calc R U . . .
C5Y C -0.0753(3) 0.5797(4) 0.3769(3) 0.0251(9) Uani 1 1 d . . . . .
H5Y H -0.117742 0.540454 0.410034 0.030 Uiso 1 1 calc R U . . .
C6Y C 0.0370(3) 0.6213(3) 0.4178(3) 0.0210(8) Uani 1 1 d . . . . .
H6Y H 0.071282 0.609187 0.478082 0.025 Uiso 1 1 calc R U . . .
C1Z C 0.2761(3) 0.6274(3) 0.2944(3) 0.0163(7) Uani 1 1 d . . . . .
C2Z C 0.2590(3) 0.6451(3) 0.1995(3) 0.0209(8) Uani 1 1 d . . . . .
H2Z H 0.243693 0.713055 0.198071 0.025 Uiso 1 1 calc R U . . .
C3Z C 0.2643(3) 0.5635(4) 0.1068(3) 0.0257(9) Uani 1 1 d . . . . .
H3Z H 0.251668 0.575605 0.042120 0.031 Uiso 1 1 calc R U . . .
C4Z C 0.2879(3) 0.4651(3) 0.1083(3) 0.0229(8) Uani 1 1 d . . . . .
H4Z H 0.290172 0.409012 0.044567 0.028 Uiso 1 1 calc R U . . .
C5Z C 0.3081(3) 0.4485(3) 0.2026(3) 0.0246(9) Uani 1 1 d . . . . .
H5Z H 0.325889 0.381586 0.204033 0.029 Uiso 1 1 calc R U . . .
C6Z C 0.3025(3) 0.5289(3) 0.2949(3) 0.0196(8) Uani 1 1 d . . . . .
H6Z H 0.316824 0.516832 0.359536 0.024 Uiso 1 1 calc R U . . .
O1S O 0.0733(3) 0.2429(3) 0.9569(3) 0.0471(9) Uani 1 1 d . . . . .
C1S C -0.0392(5) 0.3446(6) 1.0470(6) 0.0667(18) Uani 1 1 d . . . . .
H1S1 H 0.009724 0.414584 1.052010 0.100 Uiso 1 1 calc R U . . .
H1S2 H -0.070401 0.359009 1.108747 0.100 Uiso 1 1 calc R U . . .
H1S3 H -0.098333 0.316544 0.982266 0.100 Uiso 1 1 calc R U . . .
C2S C 0.0261(4) 0.2555(6) 1.0435(4) 0.0522(16) Uani 1 1 d . . . . .
H2S1 H 0.083695 0.281029 1.110112 0.063 Uiso 1 1 calc R U . . .
H2S2 H -0.023123 0.183067 1.034540 0.063 Uiso 1 1 calc R U . . .
C3S C 0.1460(5) 0.1733(5) 0.9565(4) 0.0488(14) Uani 1 1 d . . . . .
H3S1 H 0.105198 0.096622 0.946297 0.059 Uiso 1 1 calc R U . . .
H3S2 H 0.201810 0.204391 1.024916 0.059 Uiso 1 1 calc R U . . .
C4S C 0.2016(5) 0.1692(5) 0.8650(4) 0.0487(14) Uani 1 1 d . . . . .
H4S1 H 0.146009 0.135659 0.797524 0.073 Uiso 1 1 calc R U . . .
H4S2 H 0.254084 0.123612 0.864637 0.073 Uiso 1 1 calc R U . . .
H4S3 H 0.239985 0.245647 0.874809 0.073 Uiso 1 1 calc R U . . .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 '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
P1 Au1 S2 152.68(3) . . ?
P1 Au1 S1 121.43(3) . . ?
S2 Au1 S1 85.26(3) . . ?
P1 Au1 Au2 114.33(2) . 2_676 ?
S2 Au1 Au2 87.32(2) . 2_676 ?
S1 Au1 Au2 47.604(19) . 2_676 ?
P2 Au2 S1 167.48(3) . 2_676 ?
P2 Au2 Au1 119.70(2) . 2_676 ?
S1 Au2 Au1 57.18(2) 2_676 2_676 ?
C7 P1 C1Z 105.59(16) . . ?
C7 P1 C1Y 104.84(16) . . ?
C1Z P1 C1Y 98.13(17) . . ?
C7 P1 Au1 116.74(12) . . ?
C1Z P1 Au1 117.37(12) . . ?
C1Y P1 Au1 111.93(12) . . ?
C1W P2 C1X 104.04(17) . . ?
C1W P2 C14 107.76(16) . . ?
C1X P2 C14 104.59(17) . . ?
C1W P2 Au2 114.89(13) . . ?
C1X P2 Au2 109.35(13) . . ?
C14 P2 Au2 115.15(12) . . ?
C1 S1 Au2 98.06(12) . 2_676 ?
C1 S1 Au1 99.12(12) . . ?
Au2 S1 Au1 75.22(3) 2_676 . ?
C6 S2 Au1 106.72(13) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 S1 117.0(3) . . ?
C6 C1 S1 123.0(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.2(3) . . ?
C5 C6 S2 117.4(3) . . ?
C1 C6 S2 125.4(3) . . ?
C8 C7 C20 119.2(3) . . ?
C8 C7 P1 121.3(3) . . ?
C20 C7 P1 119.4(3) . . ?
C7 C8 C9 122.9(3) . . ?
C7 C8 C13 119.3(3) . . ?
C9 C8 C13 117.8(3) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 123.3(3) . . ?
C12 C13 C8 118.2(3) . . ?
C14 C13 C8 118.5(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 P2 122.2(3) . . ?
C13 C14 P2 117.8(3) . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 C20 118.8(3) . . ?
C16 C15 C20 118.0(3) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C7 C20 C19 122.4(3) . . ?
C7 C20 C15 119.4(3) . . ?
C19 C20 C15 118.1(3) . . ?
C6W C1W C2W 119.4(3) . . ?
C6W C1W P2 123.4(3) . . ?
C2W C1W P2 117.2(3) . . ?
C3W C2W C1W 119.6(4) . . ?
C3W C2W H2W 120.2 . . ?
C1W C2W H2W 120.2 . . ?
C4W C3W C2W 120.9(4) . . ?
C4W C3W H3W 119.5 . . ?
C2W C3W H3W 119.5 . . ?
C3W C4W C5W 119.2(4) . . ?
C3W C4W H4W 120.4 . . ?
C5W C4W H4W 120.4 . . ?
C4W C5W C6W 120.9(4) . . ?
C4W C5W H5W 119.5 . . ?
C6W C5W H5W 119.5 . . ?
C1W C6W C5W 120.0(4) . . ?
C1W C6W H6W 120.0 . . ?
C5W C6W H6W 120.0 . . ?
C2X C1X C6X 119.4(4) . . ?
C2X C1X P2 118.7(3) . . ?
C6X C1X P2 121.9(3) . . ?
C1X C2X C3X 120.8(4) . . ?
C1X C2X H2X 119.6 . . ?
C3X C2X H2X 119.6 . . ?
C4X C3X C2X 119.8(4) . . ?
C4X C3X H3X 120.1 . . ?
C2X C3X H3X 120.1 . . ?
C3X C4X C5X 120.0(4) . . ?
C3X C4X H4X 120.0 . . ?
C5X C4X H4X 120.0 . . ?
C4X C5X C6X 120.1(4) . . ?
C4X C5X H5X 119.9 . . ?
C6X C5X H5X 119.9 . . ?
C5X C6X C1X 119.9(4) . . ?
C5X C6X H6X 120.1 . . ?
C1X C6X H6X 120.1 . . ?
C6Y C1Y C2Y 119.1(3) . . ?
C6Y C1Y P1 119.4(3) . . ?
C2Y C1Y P1 121.1(3) . . ?
C3Y C2Y C1Y 120.3(4) . . ?
C3Y C2Y H2Y 119.8 . . ?
C1Y C2Y H2Y 119.8 . . ?
C2Y C3Y C4Y 120.0(4) . . ?
C2Y C3Y H3Y 120.0 . . ?
C4Y C3Y H3Y 120.0 . . ?
C5Y C4Y C3Y 120.1(4) . . ?
C5Y C4Y H4Y 120.0 . . ?
C3Y C4Y H4Y 120.0 . . ?
C4Y C5Y C6Y 120.3(4) . . ?
C4Y C5Y H5Y 119.9 . . ?
C6Y C5Y H5Y 119.9 . . ?
C5Y C6Y C1Y 120.2(4) . . ?
C5Y C6Y H6Y 119.9 . . ?
C1Y C6Y H6Y 119.9 . . ?
C6Z C1Z C2Z 118.6(4) . . ?
C6Z C1Z P1 117.8(3) . . ?
C2Z C1Z P1 123.1(3) . . ?
C3Z C2Z C1Z 120.2(4) . . ?
C3Z C2Z H2Z 119.9 . . ?
C1Z C2Z H2Z 119.9 . . ?
C4Z C3Z C2Z 120.4(4) . . ?
C4Z C3Z H3Z 119.8 . . ?
C2Z C3Z H3Z 119.8 . . ?
C5Z C4Z C3Z 119.7(4) . . ?
C5Z C4Z H4Z 120.1 . . ?
C3Z C4Z H4Z 120.1 . . ?
C4Z C5Z C6Z 120.3(4) . . ?
C4Z C5Z H5Z 119.9 . . ?
C6Z C5Z H5Z 119.9 . . ?
C5Z C6Z C1Z 120.8(4) . . ?
C5Z C6Z H6Z 119.6 . . ?
C1Z C6Z H6Z 119.6 . . ?
C2S O1S C3S 110.1(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 106.8(5) . . ?
O1S C2S H2S1 110.4 . . ?
C1S C2S H2S1 110.4 . . ?
O1S C2S H2S2 110.4 . . ?
C1S C2S H2S2 110.4 . . ?
H2S1 C2S H2S2 108.6 . . ?
O1S C3S C4S 108.0(4) . . ?
O1S C3S H3S1 110.1 . . ?
C4S C3S H3S1 110.1 . . ?
O1S C3S H3S2 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
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 P1 2.2550(10) . ?
Au1 S2 2.3445(10) . ?
Au1 S1 2.6694(9) . ?
Au1 Au2 3.0713(2) 2_676 ?
Au2 P2 2.2637(9) . ?
Au2 S1 2.3458(9) 2_676 ?
P1 C7 1.830(4) . ?
P1 C1Z 1.833(4) . ?
P1 C1Y 1.836(4) . ?
P2 C1W 1.827(4) . ?
P2 C1X 1.831(4) . ?
P2 C14 1.834(4) . ?
S1 C1 1.777(4) . ?
S2 C6 1.761(4) . ?
C1 C2 1.396(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.414(5) . ?
C7 C20 1.414(5) . ?
C8 C9 1.430(5) . ?
C8 C13 1.450(5) . ?
C9 C10 1.360(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.419(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(5) . ?
C14 C15 1.407(5) . ?
C15 C16 1.431(5) . ?
C15 C20 1.448(5) . ?
C16 C17 1.360(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.414(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(5) . ?
C19 H19 0.9500 . ?
C1W C6W 1.390(5) . ?
C1W C2W 1.401(5) . ?
C2W C3W 1.401(5) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.374(6) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.391(6) . ?
C4W H4W 0.9500 . ?
C5W C6W 1.391(6) . ?
C5W H5W 0.9500 . ?
C6W H6W 0.9500 . ?
C1X C2X 1.387(5) . ?
C1X C6X 1.399(5) . ?
C2X C3X 1.392(6) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.386(6) . ?
C3X H3X 0.9500 . ?
C4X C5X 1.392(6) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.395(6) . ?
C5X H5X 0.9500 . ?
C6X H6X 0.9500 . ?
C1Y C6Y 1.391(5) . ?
C1Y C2Y 1.395(5) . ?
C2Y C3Y 1.384(6) . ?
C2Y H2Y 0.9500 . ?
C3Y C4Y 1.387(6) . ?
C3Y H3Y 0.9500 . ?
C4Y C5Y 1.378(6) . ?
C4Y H4Y 0.9500 . ?
C5Y C6Y 1.387(5) . ?
C5Y H5Y 0.9500 . ?
C6Y H6Y 0.9500 . ?
C1Z C6Z 1.392(5) . ?
C1Z C2Z 1.393(5) . ?
C2Z C3Z 1.391(6) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.380(6) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.379(6) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.382(6) . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
O1S C2S 1.405(6) . ?
O1S C3S 1.421(6) . ?
C1S C2S 1.552(9) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.543(8) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
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
Au2 S1 C1 C2 -111.3(3) 2_676 . . . ?
Au1 S1 C1 C2 172.4(3) . . . . ?
Au2 S1 C1 C6 69.0(3) 2_676 . . . ?
Au1 S1 C1 C6 -7.2(3) . . . . ?
C6 C1 C2 C3 -2.9(5) . . . . ?
S1 C1 C2 C3 177.4(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 -3.6(6) . . . . ?
C4 C5 C6 S2 175.6(3) . . . . ?
C2 C1 C6 C5 5.0(5) . . . . ?
S1 C1 C6 C5 -175.4(3) . . . . ?
C2 C1 C6 S2 -174.1(3) . . . . ?
S1 C1 C6 S2 5.6(5) . . . . ?
Au1 S2 C6 C5 -178.8(3) . . . . ?
Au1 S2 C6 C1 0.3(3) . . . . ?
C1Z P1 C7 C8 -35.0(3) . . . . ?
C1Y P1 C7 C8 -138.0(3) . . . . ?
Au1 P1 C7 C8 97.5(3) . . . . ?
C1Z P1 C7 C20 146.2(3) . . . . ?
C1Y P1 C7 C20 43.1(3) . . . . ?
Au1 P1 C7 C20 -81.4(3) . . . . ?
C20 C7 C8 C9 159.6(4) . . . . ?
P1 C7 C8 C9 -19.2(5) . . . . ?
C20 C7 C8 C13 -19.2(5) . . . . ?
P1 C7 C8 C13 162.0(3) . . . . ?
C7 C8 C9 C10 178.7(4) . . . . ?
C13 C8 C9 C10 -2.4(5) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C14 177.0(4) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
C7 C8 C13 C12 -178.4(3) . . . . ?
C9 C8 C13 C12 2.8(5) . . . . ?
C7 C8 C13 C14 3.3(5) . . . . ?
C9 C8 C13 C14 -175.6(3) . . . . ?
C12 C13 C14 C15 -162.5(4) . . . . ?
C8 C13 C14 C15 15.8(5) . . . . ?
C12 C13 C14 P2 17.1(5) . . . . ?
C8 C13 C14 P2 -164.6(3) . . . . ?
C1W P2 C14 C15 -26.3(4) . . . . ?
C1X P2 C14 C15 -136.6(3) . . . . ?
Au2 P2 C14 C15 103.4(3) . . . . ?
C1W P2 C14 C13 154.1(3) . . . . ?
C1X P2 C14 C13 43.9(3) . . . . ?
Au2 P2 C14 C13 -76.2(3) . . . . ?
C13 C14 C15 C16 157.6(3) . . . . ?
P2 C14 C15 C16 -22.0(5) . . . . ?
C13 C14 C15 C20 -18.8(5) . . . . ?
P2 C14 C15 C20 161.6(3) . . . . ?
C14 C15 C16 C17 -178.3(4) . . . . ?
C20 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C8 C7 C20 C19 -161.3(3) . . . . ?
P1 C7 C20 C19 17.6(5) . . . . ?
C8 C7 C20 C15 16.2(5) . . . . ?
P1 C7 C20 C15 -164.9(3) . . . . ?
C18 C19 C20 C7 174.2(4) . . . . ?
C18 C19 C20 C15 -3.3(5) . . . . ?
C14 C15 C20 C7 2.7(5) . . . . ?
C16 C15 C20 C7 -173.9(3) . . . . ?
C14 C15 C20 C19 -179.7(3) . . . . ?
C16 C15 C20 C19 3.7(5) . . . . ?
C1X P2 C1W C6W 55.4(4) . . . . ?
C14 P2 C1W C6W -55.2(4) . . . . ?
Au2 P2 C1W C6W 174.9(3) . . . . ?
C1X P2 C1W C2W -123.9(3) . . . . ?
C14 P2 C1W C2W 125.4(3) . . . . ?
Au2 P2 C1W C2W -4.4(3) . . . . ?
C6W C1W C2W C3W 1.3(6) . . . . ?
P2 C1W C2W C3W -179.4(3) . . . . ?
C1W C2W C3W C4W -1.1(6) . . . . ?
C2W C3W C4W C5W 0.3(7) . . . . ?
C3W C4W C5W C6W 0.3(7) . . . . ?
C2W C1W C6W C5W -0.7(6) . . . . ?
P2 C1W C6W C5W 180.0(3) . . . . ?
C4W C5W C6W C1W 0.0(7) . . . . ?
C1W P2 C1X C2X 108.1(3) . . . . ?
C14 P2 C1X C2X -138.9(3) . . . . ?
Au2 P2 C1X C2X -15.1(3) . . . . ?
C1W P2 C1X C6X -73.1(3) . . . . ?
C14 P2 C1X C6X 39.9(3) . . . . ?
Au2 P2 C1X C6X 163.7(3) . . . . ?
C6X C1X C2X C3X -0.4(6) . . . . ?
P2 C1X C2X C3X 178.4(3) . . . . ?
C1X C2X C3X C4X 0.3(6) . . . . ?
C2X C3X C4X C5X 0.1(7) . . . . ?
C3X C4X C5X C6X -0.4(7) . . . . ?
C4X C5X C6X C1X 0.3(6) . . . . ?
C2X C1X C6X C5X 0.1(6) . . . . ?
P2 C1X C6X C5X -178.7(3) . . . . ?
C7 P1 C1Y C6Y -139.6(3) . . . . ?
C1Z P1 C1Y C6Y 111.8(3) . . . . ?
Au1 P1 C1Y C6Y -12.1(3) . . . . ?
C7 P1 C1Y C2Y 47.9(4) . . . . ?
C1Z P1 C1Y C2Y -60.7(3) . . . . ?
Au1 P1 C1Y C2Y 175.4(3) . . . . ?
C6Y C1Y C2Y C3Y -2.3(6) . . . . ?
P1 C1Y C2Y C3Y 170.2(3) . . . . ?
C1Y C2Y C3Y C4Y 1.8(6) . . . . ?
C2Y C3Y C4Y C5Y 0.2(6) . . . . ?
C3Y C4Y C5Y C6Y -1.8(6) . . . . ?
C4Y C5Y C6Y C1Y 1.3(6) . . . . ?
C2Y C1Y C6Y C5Y 0.8(6) . . . . ?
P1 C1Y C6Y C5Y -171.9(3) . . . . ?
C7 P1 C1Z C6Z 148.8(3) . . . . ?
C1Y P1 C1Z C6Z -103.2(3) . . . . ?
Au1 P1 C1Z C6Z 16.7(3) . . . . ?
C7 P1 C1Z C2Z -38.9(4) . . . . ?
C1Y P1 C1Z C2Z 69.0(3) . . . . ?
Au1 P1 C1Z C2Z -171.0(3) . . . . ?
C6Z C1Z C2Z C3Z 2.4(6) . . . . ?
P1 C1Z C2Z C3Z -169.8(3) . . . . ?
C1Z C2Z C3Z C4Z -0.8(6) . . . . ?
C2Z C3Z C4Z C5Z -1.1(6) . . . . ?
C3Z C4Z C5Z C6Z 1.4(6) . . . . ?
C4Z C5Z C6Z C1Z 0.2(6) . . . . ?
C2Z C1Z C6Z C5Z -2.1(6) . . . . ?
P1 C1Z C6Z C5Z 170.5(3) . . . . ?
C3S O1S C2S C1S 172.5(5) . . . . ?
C2S O1S C3S C4S -176.0(4) . . . . ?
