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#$Date: 2025-10-04 21:58:07 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/95/7719575.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_7719575
loop_
_publ_author_name
'Raju, Saravanan'
'Sharangi, Sanhati'
'Singh, Harkesh B.'
'Prabhuraj, R. S.'
'Srivastava, Rohit'
'Butcher, Ray J.'
'Kumar, Sangit'
_publ_section_title
;
 Thio-iso-phthalamide pincer ligand-driven oxidative addition of a C-Br
 bond to gold(I): synthesis and studies of SCS-gold(III) pincer complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13235
_journal_page_last               13245
_journal_paper_doi               10.1039/d5dt00916b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H46 Au Br0.25 Cl0.75 N2 S2, C2 H6 O S'
_chemical_formula_sum            'C38 H52 Au Br0.24 Cl0.76 N2 O S3'
_chemical_formula_weight         892.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-13 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.511(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1186(6)
_cell_length_b                   10.7299(3)
_cell_length_c                   23.2106(8)
_cell_measurement_reflns_used    14949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4380
_cell_measurement_theta_min      1.9290
_cell_volume                     4087.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43119
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.830
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             1801
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details
;
 Flack x determined using 5413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                16526
_reflns_number_total             19762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00916b2.cif
_cod_data_source_block           complex_6
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7719575
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.22279(2) 0.78971(3) 0.22801(2) 0.02047(11) Uani 1 1 d . . . . .
Br1 Br -0.2377(18) 1.002(3) 0.1830(13) 0.034(3) Uani 0.25 1 d . U P A 2
Cl1 Cl -0.2422(15) 0.983(2) 0.1795(10) 0.035(3) Uani 0.75 1 d . U P A 1
S1 S -0.26420(18) 0.8527(2) 0.30932(13) 0.0263(6) Uani 1 1 d . . . . .
S2 S -0.18155(17) 0.6967(3) 0.15084(12) 0.0276(6) Uani 1 1 d . . . . .
N1 N -0.2747(4) 0.6956(7) 0.3978(4) 0.0192(18) Uani 1 1 d . . . . .
N2 N -0.1200(5) 0.4711(7) 0.1574(4) 0.0213(19) Uani 1 1 d . . . . .
H2 H -0.099930 0.403228 0.177485 0.026 Uiso 1 1 calc R U . . .
C1 C -0.2035(6) 0.6213(9) 0.2686(5) 0.018(2) Uani 1 1 d . . . . .
C2 C -0.1694(6) 0.5274(9) 0.2419(4) 0.018(2) Uani 1 1 d . . . . .
C3 C -0.1551(6) 0.4103(9) 0.2713(5) 0.027(2) Uani 1 1 d . . . . .
H3 H -0.131963 0.345095 0.253805 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1737(5) 0.3876(9) 0.3249(4) 0.020(2) Uani 1 1 d . . . . .
C5 C -0.2072(6) 0.4854(9) 0.3497(5) 0.024(2) Uani 1 1 d . . . . .
H5 H -0.220522 0.471793 0.386240 0.029 Uiso 1 1 calc R U . . .
C6 C -0.2219(5) 0.6036(9) 0.3224(4) 0.019(2) Uani 1 1 d . . . . .
C7 C -0.1560(5) 0.2604(8) 0.3567(4) 0.029(3) Uani 1 1 d D . . . .
C8 C -0.1003(7) 0.1778(10) 0.3313(5) 0.056(4) Uani 1 1 d D . . . .
H8A H -0.128833 0.154763 0.289741 0.084 Uiso 1 1 calc R U . . .
H8B H -0.086103 0.102211 0.355712 0.084 Uiso 1 1 calc R U . . .
H8C H -0.050535 0.223715 0.332082 0.084 Uiso 1 1 calc R U . . .
C9 C -0.2379(6) 0.1948(10) 0.3486(5) 0.056(4) Uani 1 1 d D . . . .
H9A H -0.273695 0.248058 0.364226 0.084 Uiso 1 1 calc R U . . .
H9B H -0.229014 0.115655 0.370550 0.084 Uiso 1 1 calc R U . . .
H9C H -0.263312 0.178767 0.305790 0.084 Uiso 1 1 calc R U . . .
C10 C -0.1146(6) 0.2836(12) 0.4237(4) 0.051(3) Uani 1 1 d D . . . .
H10D H -0.070065 0.343487 0.428032 0.077 Uiso 1 1 calc R U . . .
H10E H -0.092800 0.204974 0.443148 0.077 Uiso 1 1 calc R U . . .
H10F H -0.154523 0.317287 0.442586 0.077 Uiso 1 1 calc R U . . .
C11 C -0.2549(6) 0.7080(9) 0.3497(5) 0.020(2) Uani 1 1 d . . . . .
C12 C -0.3093(5) 0.8024(12) 0.4205(4) 0.021(2) Uani 1 1 d . . . . .
C13 C -0.3929(6) 0.8240(12) 0.3979(5) 0.033(3) Uani 1 1 d D U . . .
C14 C -0.4235(7) 0.9263(11) 0.4207(6) 0.041(3) Uani 1 1 d . . . . .
H14 H -0.479942 0.944755 0.405747 0.049 Uiso 1 1 calc R U . . .
C15 C -0.3753(8) 1.0022(11) 0.4641(6) 0.039(3) Uani 1 1 d . . . . .
H15 H -0.398020 1.073098 0.477816 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2944(7) 0.9753(10) 0.4873(5) 0.035(3) Uani 1 1 d . . . . .
H16 H -0.261346 1.027149 0.517789 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2593(6) 0.8718(10) 0.4667(5) 0.027(2) Uani 1 1 d . . . . .
C18 C -0.1541(5) 0.5531(9) 0.1847(5) 0.022(2) Uani 1 1 d . . . . .
C19 C -0.1129(6) 0.4831(9) 0.0976(5) 0.027(2) Uani 1 1 d . . . . .
C20 C -0.0413(7) 0.5268(12) 0.0890(5) 0.039(3) Uani 1 1 d . U . . .
C21 C -0.0342(7) 0.5282(13) 0.0311(6) 0.053(4) Uani 1 1 d . . . . .
H21 H 0.014981 0.555800 0.024012 0.063 Uiso 1 1 calc R U . . .
C22 C -0.0987(8) 0.4894(13) -0.0165(6) 0.055(4) Uani 1 1 d . . . . .
H22 H -0.093837 0.493151 -0.056265 0.065 Uiso 1 1 calc R U . . .
C23 C -0.1687(7) 0.4462(11) -0.0072(6) 0.041(3) Uani 1 1 d . . . . .
H23 H -0.211730 0.417987 -0.040296 0.050 Uiso 1 1 calc R U . . .
C24 C -0.1778(6) 0.4429(10) 0.0505(5) 0.030(3) Uani 1 1 d . . . . .
C25 C -0.4482(16) 0.746(3) 0.3484(10) 0.037(3) Uani 0.57(6) 1 d D U P B 1
H25 H -0.412475 0.694092 0.330677 0.044 Uiso 0.57(6) 1 calc R U P B 1
C25T C -0.449(2) 0.733(3) 0.3559(12) 0.037(3) Uani 0.43(6) 1 d D U P B 2
H25T H -0.415002 0.659810 0.351137 0.044 Uiso 0.43(6) 1 calc R U P B 2
C26 C -0.4986(16) 0.656(3) 0.3756(14) 0.038(5) Uani 0.57(6) 1 d D U P B 1
H26G H -0.466118 0.630458 0.415746 0.056 Uiso 0.57(6) 1 calc R U P B 1
H26H H -0.513669 0.582837 0.349755 0.056 Uiso 0.57(6) 1 calc R U P B 1
H26I H -0.548067 0.698670 0.378530 0.056 Uiso 0.57(6) 1 calc R U P B 1
C26T C -0.513(2) 0.683(4) 0.3861(16) 0.038(5) Uani 0.43(6) 1 d D U P B 2
H26J H -0.484349 0.648729 0.425627 0.056 Uiso 0.43(6) 1 calc R U P B 2
H26K H -0.545453 0.618188 0.360978 0.056 Uiso 0.43(6) 1 calc R U P B 2
H26L H -0.547955 0.751906 0.390942 0.056 Uiso 0.43(6) 1 calc R U P B 2
C27 C -0.5016(18) 0.825(4) 0.2980(11) 0.043(6) Uani 0.57(6) 1 d D U P B 1
H27G H -0.544513 0.864752 0.311880 0.065 Uiso 0.57(6) 1 calc R U P B 1
H27H H -0.526514 0.771379 0.263416 0.065 Uiso 0.57(6) 1 calc R U P B 1
H27I H -0.468347 0.888842 0.286261 0.065 Uiso 0.57(6) 1 calc R U P B 1
C27T C -0.490(2) 0.782(5) 0.2932(11) 0.043(6) Uani 0.43(6) 1 d D U P B 2
H27J H -0.525658 0.851748 0.295774 0.065 Uiso 0.43(6) 1 calc R U P B 2
H27K H -0.521563 0.715789 0.268433 0.065 Uiso 0.43(6) 1 calc R U P B 2
H27L H -0.447758 0.811366 0.275074 0.065 Uiso 0.43(6) 1 calc R U P B 2
C28 C -0.1696(6) 0.8436(10) 0.4922(5) 0.032(3) Uani 1 1 d . . . . .
H28 H -0.159645 0.760063 0.476527 0.038 Uiso 1 1 calc R U . . .
C29 C -0.1450(8) 0.8339(12) 0.5622(5) 0.046(3) Uani 1 1 d . . . . .
H29G H -0.150132 0.915976 0.579320 0.070 Uiso 1 1 calc R U . . .
H29H H -0.088522 0.805144 0.577041 0.070 Uiso 1 1 calc R U . . .
H29I H -0.181049 0.774554 0.574174 0.070 Uiso 1 1 calc R U . . .
C30 C -0.1163(7) 0.9359(13) 0.4721(6) 0.055(4) Uani 1 1 d . . . . .
H30G H -0.128669 0.933531 0.428235 0.082 Uiso 1 1 calc R U . . .
H30H H -0.058883 0.914209 0.490179 0.082 Uiso 1 1 calc R U . . .
H30I H -0.126569 1.019826 0.484891 0.082 Uiso 1 1 calc R U . . .
C31 C 0.028(3) 0.558(4) 0.140(2) 0.049(4) Uani 0.53(5) 1 d . U P C 2
H31 H 0.015407 0.532252 0.177443 0.059 Uiso 0.53(5) 1 calc R U P C 2
C31T C 0.029(3) 0.588(4) 0.145(3) 0.049(4) Uani 0.47(5) 1 d . U P C 1
H31T H 0.007385 0.596323 0.180802 0.059 Uiso 0.47(5) 1 calc R U P C 1
C32 C 0.1135(17) 0.492(4) 0.1395(17) 0.051(6) Uani 0.53(5) 1 d . U P C 2
H32D H 0.126170 0.512559 0.102008 0.076 Uiso 0.53(5) 1 calc R U P C 2
H32E H 0.108273 0.401745 0.142636 0.076 Uiso 0.53(5) 1 calc R U P C 2
H32F H 0.157351 0.522523 0.173709 0.076 Uiso 0.53(5) 1 calc R U P C 2
C32T C 0.100(2) 0.503(4) 0.1603(19) 0.051(6) Uani 0.47(5) 1 d . U P C 1
H32G H 0.137888 0.527123 0.137588 0.076 Uiso 0.47(5) 1 calc R U P C 1
H32H H 0.081514 0.417207 0.149916 0.076 Uiso 0.47(5) 1 calc R U P C 1
H32I H 0.127737 0.508010 0.203462 0.076 Uiso 0.47(5) 1 calc R U P C 1
C33 C 0.047(3) 0.704(4) 0.1448(17) 0.058(6) Uani 0.53(5) 1 d . U P C 2
H33D H 0.078358 0.724027 0.186149 0.088 Uiso 0.53(5) 1 calc R U P C 2
H33E H -0.003812 0.750278 0.133848 0.088 Uiso 0.53(5) 1 calc R U P C 2
H33F H 0.079598 0.725751 0.117471 0.088 Uiso 0.53(5) 1 calc R U P C 2
C33T C 0.045(3) 0.719(4) 0.123(2) 0.058(6) Uani 0.47(5) 1 d . U P C 1
H33G H 0.080388 0.765650 0.156499 0.088 Uiso 0.47(5) 1 calc R U P C 1
H33H H -0.007322 0.762772 0.108024 0.088 Uiso 0.47(5) 1 calc R U P C 1
H33I H 0.070658 0.710464 0.090775 0.088 Uiso 0.47(5) 1 calc R U P C 1
C34 C -0.2571(7) 0.3946(10) 0.0617(6) 0.034(3) Uani 1 1 d . . . . .
H34 H -0.266162 0.443536 0.095889 0.040 Uiso 1 1 calc R U . . .
C35 C -0.2464(9) 0.2610(12) 0.0809(8) 0.083(6) Uani 1 1 d . . . . .
H35D H -0.235195 0.210858 0.048887 0.124 Uiso 1 1 calc R U . . .
H35E H -0.296286 0.230907 0.089014 0.124 Uiso 1 1 calc R U . . .
H35F H -0.200679 0.253852 0.117465 0.124 Uiso 1 1 calc R U . . .
C36 C -0.3331(7) 0.4114(13) 0.0077(6) 0.057(4) Uani 1 1 d . . . . .
H36D H -0.330864 0.492788 -0.010913 0.085 Uiso 1 1 calc R U . . .
H36E H -0.382126 0.406628 0.021394 0.085 Uiso 1 1 calc R U . . .
H36F H -0.334647 0.345361 -0.021800 0.085 Uiso 1 1 calc R U . . .
Au1A Au -0.73370(2) 0.80658(3) 0.21795(2) 0.02202(11) Uani 1 1 d . . . . .
Br1A Br -0.7569(10) 1.013(2) 0.1732(11) 0.040(4) Uani 0.23 1 d . U P D 2
Cl1A Cl -0.7786(6) 1.0031(14) 0.1708(7) 0.0284(18) Uani 0.77 1 d . U P D 1
S1A S -0.76997(18) 0.8617(3) 0.30246(13) 0.0278(7) Uani 1 1 d . . . . .
S2A S -0.69099(18) 0.7228(3) 0.13887(12) 0.0275(7) Uani 1 1 d . . . . .
N1A N -0.7729(5) 0.6981(7) 0.3902(4) 0.0224(19) Uani 1 1 d . . . . .
N2A N -0.6205(5) 0.5033(8) 0.1437(4) 0.024(2) Uani 1 1 d . . . . .
H2A H -0.601849 0.433568 0.162579 0.028 Uiso 1 1 calc R U . . .
C1A C -0.7039(6) 0.6412(9) 0.2580(5) 0.021(2) Uani 1 1 d . . . . .
C2A C -0.6690(5) 0.5496(9) 0.2304(4) 0.018(2) Uani 1 1 d . . . . .
C3A C -0.6484(6) 0.4349(9) 0.2579(5) 0.028(2) Uani 1 1 d . . . . .
H3A H -0.624343 0.373408 0.238918 0.033 Uiso 1 1 calc R U . . .
C4A C -0.6621(8) 0.4081(9) 0.3126(5) 0.035(3) Uani 1 1 d D U . . .
C5A C -0.6995(6) 0.5011(9) 0.3393(5) 0.028(3) Uani 1 1 d . . . . .
H5A H -0.711384 0.484155 0.376100 0.034 Uiso 1 1 calc R U . . .
C6A C -0.7189(6) 0.6172(9) 0.3118(5) 0.022(2) Uani 1 1 d . . . . .
C7A C -0.6495(7) 0.2774(9) 0.3420(5) 0.041(2) Uani 0.763(15) 1 d D U P E 1
C8A C -0.5952(9) 0.1964(13) 0.3146(6) 0.045(3) Uani 0.763(15) 1 d D U P E 1
H8AA H -0.626800 0.167343 0.274775 0.067 Uiso 0.763(15) 1 calc R U P E 1
H8AB H -0.575430 0.124429 0.340686 0.067 Uiso 0.763(15) 1 calc R U P E 1
H8AC H -0.548676 0.245701 0.310896 0.067 Uiso 0.763(15) 1 calc R U P E 1
C9A C -0.7320(8) 0.2122(13) 0.3331(7) 0.046(3) Uani 0.763(15) 1 d D U P E 1
H9AA H -0.766707 0.263207 0.350902 0.068 Uiso 0.763(15) 1 calc R U P E 1
H9AB H -0.723409 0.130491 0.352739 0.068 Uiso 0.763(15) 1 calc R U P E 1
H9AC H -0.758648 0.201504 0.290078 0.068 Uiso 0.763(15) 1 calc R U P E 1
C10A C -0.6076(11) 0.2945(19) 0.4095(5) 0.046(3) Uani 0.763(15) 1 d D U P E 1
H10A H -0.561674 0.352104 0.415052 0.068 Uiso 0.763(15) 1 calc R U P E 1
H10B H -0.587750 0.213703 0.427487 0.068 Uiso 0.763(15) 1 calc R U P E 1
H10C H -0.646793 0.328517 0.429026 0.068 Uiso 0.763(15) 1 calc R U P E 1
C11A C -0.7543(6) 0.7152(9) 0.3412(5) 0.020(2) Uani 1 1 d . . . . .
C12A C -0.8092(5) 0.7986(12) 0.4137(4) 0.024(2) Uani 1 1 d . . . . .
C13A C -0.8942(5) 0.8051(12) 0.3968(4) 0.027(2) Uani 1 1 d D U . . .
C14A C -0.9310(7) 0.9074(10) 0.4168(5) 0.036(3) Uani 1 1 d . . . . .
H14A H -0.988655 0.914709 0.404695 0.043 Uiso 1 1 calc R U . . .
C15A C -0.8844(7) 0.9976(10) 0.4538(6) 0.036(3) Uani 1 1 d . . . . .
H15A H -0.909626 1.067108 0.466550 0.043 Uiso 1 1 calc R U . . .
C16A C -0.8002(7) 0.9847(10) 0.4720(5) 0.030(3) Uani 1 1 d . . . . .
H16A H -0.768139 1.044939 0.498328 0.037 Uiso 1 1 calc R U . . .
C17A C -0.7619(6) 0.8858(10) 0.4527(5) 0.029(3) Uani 1 1 d D . . . .
C18A C -0.6569(6) 0.5819(9) 0.1714(4) 0.020(2) Uani 1 1 d . . . . .
C19A C -0.6084(7) 0.5217(10) 0.0853(5) 0.027(2) Uani 1 1 d . . . . .
C20A C -0.5396(7) 0.5878(10) 0.0808(5) 0.032(3) Uani 1 1 d . . . . .
C21A C -0.5267(8) 0.5972(11) 0.0239(6) 0.043(3) Uani 1 1 d . . . . .
H21A H -0.481505 0.643204 0.019264 0.051 Uiso 1 1 calc R U . . .
C22A C -0.5798(8) 0.5395(12) -0.0259(6) 0.049(4) Uani 1 1 d . . . . .
H22A H -0.569917 0.543519 -0.064053 0.059 Uiso 1 1 calc R U . . .
C23A C -0.6475(8) 0.4761(12) -0.0189(5) 0.045(3) Uani 1 1 d . . . . .
H23A H -0.683590 0.437731 -0.053098 0.054 Uiso 1 1 calc R U . . .
C24A C -0.6645(7) 0.4666(10) 0.0360(5) 0.034(3) Uani 1 1 d . . . . .
C25A C -0.9476(15) 0.694(2) 0.3647(11) 0.032(3) Uani 0.57(6) 1 d D U P F 2
H25A H -0.911396 0.619625 0.369107 0.038 Uiso 0.57(6) 1 calc R U P F 2
C25B C -0.948(2) 0.711(3) 0.3520(14) 0.032(3) Uani 0.43(6) 1 d D U P F 1
H25B H -0.910266 0.647727 0.342644 0.038 Uiso 0.43(6) 1 calc R U P F 1
C26A C -0.9799(19) 0.724(4) 0.2970(10) 0.038(6) Uani 0.57(6) 1 d D U P F 2
H26A H -1.006575 0.649654 0.275507 0.057 Uiso 0.57(6) 1 calc R U P F 2
H26B H -0.934320 0.747896 0.281662 0.057 Uiso 0.57(6) 1 calc R U P F 2
H26C H -1.019174 0.792289 0.290942 0.057 Uiso 0.57(6) 1 calc R U P F 2
C26B C -0.996(2) 0.769(5) 0.2924(11) 0.038(6) Uani 0.43(6) 1 d D U P F 1
H26D H -1.037889 0.824959 0.299402 0.057 Uiso 0.43(6) 1 calc R U P F 1
H26E H -1.022736 0.702662 0.264595 0.057 Uiso 0.43(6) 1 calc R U P F 1
H26F H -0.959522 0.816053 0.275011 0.057 Uiso 0.43(6) 1 calc R U P F 1
C27A C -1.0156(17) 0.662(3) 0.3930(13) 0.031(4) Uani 0.57(6) 1 d D U P F 2
H27A H -1.055466 0.730182 0.385552 0.046 Uiso 0.57(6) 1 calc R U P F 2
H27B H -0.992335 0.650874 0.436426 0.046 Uiso 0.57(6) 1 calc R U P F 2
H27C H -1.042547 0.585060 0.375231 0.046 Uiso 0.57(6) 1 calc R U P F 2
C27B C -1.004(2) 0.642(4) 0.3824(19) 0.031(4) Uani 0.43(6) 1 d D U P F 1
H27D H -0.972436 0.610824 0.421671 0.046 Uiso 0.43(6) 1 calc R U P F 1
H27E H -1.030450 0.572104 0.357065 0.046 Uiso 0.43(6) 1 calc R U P F 1
H27F H -1.046255 0.699662 0.387690 0.046 Uiso 0.43(6) 1 calc R U P F 1
C28A C -0.6696(6) 0.8652(12) 0.4787(6) 0.029(3) Uani 0.896(14) 1 d D . P G 2
H28A H -0.654117 0.787822 0.460598 0.035 Uiso 0.896(14) 1 calc R U P G 2
C28B C -0.6714(19) 0.905(7) 0.458(3) 0.029(3) Uani 0.104(14) 1 d D . P G 1
H28B H -0.664353 0.908652 0.416252 0.035 Uiso 0.104(14) 1 calc R U P G 1
C29A C -0.6468(8) 0.8486(13) 0.5476(6) 0.044(4) Uani 0.896(14) 1 d D . P G 2
H29A H -0.588157 0.833002 0.563239 0.066 Uiso 0.896(14) 1 calc R U P G 2
H29B H -0.676913 0.777729 0.557362 0.066 Uiso 0.896(14) 1 calc R U P G 2
H29C H -0.660879 0.924402 0.566002 0.066 Uiso 0.896(14) 1 calc R U P G 2
C29B C -0.629(4) 0.786(8) 0.490(5) 0.044(4) Uani 0.104(14) 1 d D . P G 1
H29D H -0.573905 0.780579 0.484986 0.066 Uiso 0.104(14) 1 calc R U P G 1
H29E H -0.660386 0.712671 0.472213 0.066 Uiso 0.104(14) 1 calc R U P G 1
H29F H -0.625237 0.791295 0.532637 0.066 Uiso 0.104(14) 1 calc R U P G 1
C30A C -0.6224(8) 0.9749(15) 0.4633(7) 0.051(4) Uani 0.896(14) 1 d D . P G 2
H30A H -0.641464 1.052603 0.476911 0.076 Uiso 0.896(14) 1 calc R U P G 2
H30B H -0.631278 0.978261 0.419709 0.076 Uiso 0.896(14) 1 calc R U P G 2
H30C H -0.564157 0.964190 0.483364 0.076 Uiso 0.896(14) 1 calc R U P G 2
C30B C -0.637(5) 1.023(8) 0.492(6) 0.051(4) Uani 0.104(14) 1 d D . P G 1
H30D H -0.644127 1.019848 0.532126 0.076 Uiso 0.104(14) 1 calc R U P G 1
H30E H -0.665207 1.095763 0.470261 0.076 Uiso 0.104(14) 1 calc R U P G 1
H30F H -0.578493 1.029091 0.495073 0.076 Uiso 0.104(14) 1 calc R U P G 1
C31A C -0.4801(7) 0.6457(12) 0.1354(6) 0.046(3) Uani 1 1 d . . . . .
H31A H -0.512812 0.673577 0.162508 0.055 Uiso 1 1 calc R U . . .
C32A C -0.4196(8) 0.5486(14) 0.1703(7) 0.077(5) Uani 1 1 d . . . . .
H32A H -0.449464 0.479759 0.182063 0.115 Uiso 1 1 calc R U . . .
H32B H -0.383499 0.587217 0.206397 0.115 Uiso 1 1 calc R U . . .
H32C H -0.387139 0.516715 0.144930 0.115 Uiso 1 1 calc R U . . .
C33A C -0.4359(9) 0.7585(13) 0.1227(7) 0.074(5) Uani 1 1 d . . . . .
H33A H -0.393768 0.732722 0.104165 0.112 Uiso 1 1 calc R U . . .
H33B H -0.410523 0.802369 0.160460 0.112 Uiso 1 1 calc R U . . .
H33C H -0.474623 0.814199 0.095358 0.112 Uiso 1 1 calc R U . . .
C34A C -0.7386(8) 0.3954(11) 0.0431(6) 0.047(4) Uani 1 1 d . . . . .
H34A H -0.743370 0.409194 0.084554 0.056 Uiso 1 1 calc R U . . .
C35A C -0.7290(10) 0.2546(13) 0.0334(8) 0.092(7) Uani 1 1 d . . . . .
H35A H -0.726467 0.240145 -0.007763 0.138 Uiso 1 1 calc R U . . .
H35B H -0.775686 0.209738 0.039756 0.138 Uiso 1 1 calc R U . . .
H35C H -0.678696 0.224522 0.061920 0.138 Uiso 1 1 calc R U . . .
C36A C -0.8167(8) 0.4397(14) -0.0025(7) 0.066(4) Uani 1 1 d . . . . .
H36A H -0.826977 0.526925 0.005609 0.100 Uiso 1 1 calc R U . . .
H36B H -0.862530 0.388157 0.000725 0.100 Uiso 1 1 calc R U . . .
H36C H -0.810824 0.432573 -0.043168 0.100 Uiso 1 1 calc R U . . .
C37 C -0.606(4) 0.311(6) 0.4146(14) 0.046(3) Uani 0.237(15) 1 d D U P E 2
H37A H -0.570824 0.384003 0.427375 0.068 Uiso 0.237(15) 1 calc R U P E 2
H37B H -0.578894 0.237244 0.436570 0.068 Uiso 0.237(15) 1 calc R U P E 2
H37C H -0.657928 0.324317 0.423222 0.068 Uiso 0.237(15) 1 calc R U P E 2
C39 C -0.539(2) 0.253(4) 0.336(2) 0.045(3) Uani 0.237(15) 1 d D U P E 2
H39A H -0.548903 0.221703 0.294750 0.067 Uiso 0.237(15) 1 calc R U P E 2
H39B H -0.513309 0.187085 0.364373 0.067 Uiso 0.237(15) 1 calc R U P E 2
H39C H -0.502990 0.325411 0.341807 0.067 Uiso 0.237(15) 1 calc R U P E 2
C46 C -0.684(3) 0.186(3) 0.323(2) 0.046(3) Uani 0.237(15) 1 d D U P E 2
H46A H -0.739120 0.220316 0.315739 0.068 Uiso 0.237(15) 1 calc R U P E 2
H46B H -0.676192 0.119883 0.353793 0.068 Uiso 0.237(15) 1 calc R U P E 2
H46C H -0.677146 0.151132 0.286179 0.068 Uiso 0.237(15) 1 calc R U P E 2
C49 C -0.6207(19) 0.290(2) 0.3466(14) 0.041(2) Uani 0.237(15) 1 d D U P E 2
S1S S 0.027(3) 0.181(3) 0.1988(13) 0.072(2) Uani 0.429(18) 1 d D U P H 1
O1S O -0.039(4) 0.264(4) 0.207(3) 0.065(4) Uani 0.429(18) 1 d D U P H 1
C3S C -0.020(2) 0.111(4) 0.1257(16) 0.077(4) Uani 0.429(18) 1 d D U P H 1
H3SA H -0.077425 0.091471 0.122505 0.115 Uiso 0.429(18) 1 calc R U P H 1
H3SB H 0.008558 0.034622 0.121381 0.115 Uiso 0.429(18) 1 calc R U P H 1
H3SC H -0.018166 0.170075 0.093967 0.115 Uiso 0.429(18) 1 calc R U P H 1
C4S C 0.016(3) 0.041(3) 0.2370(18) 0.076(4) Uani 0.429(18) 1 d D U P H 1
H4SA H 0.039982 0.051586 0.280320 0.114 Uiso 0.429(18) 1 calc R U P H 1
H4SB H 0.043157 -0.028046 0.222730 0.114 Uiso 0.429(18) 1 calc R U P H 1
H4SC H -0.042349 0.021152 0.228909 0.114 Uiso 0.429(18) 1 calc R U P H 1
S2T S 0.024(2) 0.1813(19) 0.1937(10) 0.071(2) Uani 0.571(18) 1 d D U P H 2
O2T O -0.046(3) 0.254(3) 0.2037(19) 0.064(4) Uani 0.571(18) 1 d D U P H 2
C1S C -0.0250(17) 0.039(2) 0.1576(15) 0.077(4) Uani 0.571(18) 1 d D U P H 2
H1SA H -0.061219 0.006521 0.179919 0.115 Uiso 0.571(18) 1 calc R U P H 2
H1SB H 0.016880 -0.022655 0.157274 0.115 Uiso 0.571(18) 1 calc R U P H 2
H1SC H -0.056676 0.058082 0.116254 0.115 Uiso 0.571(18) 1 calc R U P H 2
C2S C 0.0668(19) 0.103(3) 0.2634(12) 0.080(5) Uani 0.571(18) 1 d D U P H 2
H2SA H 0.105245 0.158772 0.290973 0.120 Uiso 0.571(18) 1 calc R U P H 2
H2SB H 0.095629 0.028160 0.256371 0.120 Uiso 0.571(18) 1 calc R U P H 2
H2SC H 0.023412 0.079219 0.281095 0.120 Uiso 0.571(18) 1 calc R U P H 2
S3 S -0.5105(2) 0.1768(3) 0.15638(17) 0.0567(10) Uani 1 1 d . . . . .
O1 O -0.5516(5) 0.2780(7) 0.1810(4) 0.050(2) Uani 1 1 d . . . . .
C38 C -0.5589(10) 0.0327(13) 0.1660(8) 0.089(5) Uani 1 1 d . . . I 2
H38A H -0.549145 0.015846 0.208924 0.133 Uiso 1 1 calc R U . I 2
H38B H -0.536377 -0.035315 0.147467 0.133 Uiso 1 1 calc R U . I 2
H38C H -0.617677 0.039112 0.146708 0.133 Uiso 1 1 calc R U . I 2
C47 C -0.428(3) 0.126(3) 0.216(2) 0.089(5) Uani 0.5 1 d . . P I 2
H47A H -0.382382 0.184863 0.221214 0.133 Uiso 0.5 1 calc R U P I 2
H47B H -0.410598 0.043315 0.206698 0.133 Uiso 0.5 1 calc R U P I 2
H47C H -0.444363 0.122475 0.252956 0.133 Uiso 0.5 1 calc R U P I 2
C48 C -0.419(2) 0.174(3) 0.203(2) 0.089(5) Uani 0.5 1 d . . P I 1
H48A H -0.389884 0.099978 0.195773 0.133 Uiso 0.5 1 calc R U P I 1
H48B H -0.422448 0.172945 0.244498 0.133 Uiso 0.5 1 calc R U P I 1
H48C H -0.388972 0.249096 0.197161 0.133 Uiso 0.5 1 calc R U P I 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
C1 Au1 S1 85.9(3) . . ?
C1 Au1 S2 86.0(3) . . ?
S1 Au1 S2 171.71(10) . . ?
C1 Au1 Cl1 178.2(7) . . ?
S1 Au1 Cl1 95.7(6) . . ?
S2 Au1 Cl1 92.4(6) . . ?
C1 Au1 Br1 176.1(8) . . ?
S1 Au1 Br1 93.3(7) . . ?
S2 Au1 Br1 94.9(7) . . ?
C11 S1 Au1 99.9(4) . . ?
C18 S2 Au1 97.8(4) . . ?
C11 N1 C12 118.4(8) . . ?
C18 N2 C19 125.3(9) . . ?
C18 N2 H2 117.4 . . ?
C19 N2 H2 117.4 . . ?
C6 C1 C2 122.2(9) . . ?
C6 C1 Au1 119.6(7) . . ?
C2 C1 Au1 118.2(7) . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 C18 118.5(9) . . ?
C3 C2 C18 123.9(9) . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.6(9) . . ?
C3 C4 C7 121.4(8) . . ?
C5 C4 C7 121.1(9) . . ?
C4 C5 C6 122.2(10) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C5 118.2(9) . . ?
C1 C6 C11 119.7(9) . . ?
C5 C6 C11 122.1(9) . . ?
C9 C7 C10 110.1(6) . . ?
C9 C7 C8 109.5(5) . . ?
C10 C7 C8 108.9(5) . . ?
C9 C7 C4 107.5(7) . . ?
C10 C7 C4 108.2(7) . . ?
C8 C7 C4 112.6(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
N1 C11 C6 122.1(9) . . ?
N1 C11 S1 123.1(8) . . ?
C6 C11 S1 114.8(7) . . ?
C17 C12 C13 122.9(11) . . ?
C17 C12 N1 118.6(8) . . ?
C13 C12 N1 118.3(9) . . ?
C14 C13 C12 116.6(11) . . ?
C14 C13 C25 120.3(16) . . ?
C12 C13 C25 123.0(16) . . ?
C14 C13 C25T 121.2(19) . . ?
C12 C13 C25T 122(2) . . ?
C15 C14 C13 122.4(11) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.7(11) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.0(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 117.2(10) . . ?
C12 C17 C28 122.1(9) . . ?
C16 C17 C28 120.6(10) . . ?
N2 C18 C2 122.3(9) . . ?
N2 C18 S2 118.6(8) . . ?
C2 C18 S2 119.1(7) . . ?
C20 C19 C24 122.5(11) . . ?
C20 C19 N2 119.6(10) . . ?
C24 C19 N2 117.7(10) . . ?
C19 C20 C21 118.1(11) . . ?
C19 C20 C31 121(3) . . ?
C21 C20 C31 120(3) . . ?
C19 C20 C31T 120(3) . . ?
C21 C20 C31T 121(3) . . ?
C20 C21 C22 120.1(12) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.9(12) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.5(11) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 117.8(11) . . ?
C19 C24 C34 121.2(10) . . ?
C23 C24 C34 121.0(10) . . ?
C13 C25 C27 113(2) . . ?
C13 C25 C26 109.6(16) . . ?
C27 C25 C26 112.2(19) . . ?
C13 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C26 C25 H25 107.3 . . ?
C27T C25T C13 115(2) . . ?
C27T C25T C26T 112(3) . . ?
C13 C25T C26T 109(2) . . ?
C27T C25T H25T 106.9 . . ?
C13 C25T H25T 106.9 . . ?
C26T C25T H25T 106.9 . . ?
C25 C26 H26G 109.5 . . ?
C25 C26 H26H 109.5 . . ?
H26G C26 H26H 109.5 . . ?
C25 C26 H26I 109.5 . . ?
H26G C26 H26I 109.5 . . ?
H26H C26 H26I 109.5 . . ?
C25T C26T H26J 109.5 . . ?
C25T C26T H26K 109.5 . . ?
H26J C26T H26K 109.5 . . ?
C25T C26T H26L 109.5 . . ?
H26J C26T H26L 109.5 . . ?
H26K C26T H26L 109.5 . . ?
C25 C27 H27G 109.5 . . ?
C25 C27 H27H 109.5 . . ?
H27G C27 H27H 109.5 . . ?
C25 C27 H27I 109.5 . . ?
H27G C27 H27I 109.5 . . ?
H27H C27 H27I 109.5 . . ?
C25T C27T H27J 109.5 . . ?
C25T C27T H27K 109.5 . . ?
H27J C27T H27K 109.5 . . ?
C25T C27T H27L 109.5 . . ?
H27J C27T H27L 109.5 . . ?
H27K C27T H27L 109.5 . . ?
C30 C28 C17 112.6(9) . . ?
C30 C28 C29 111.0(9) . . ?
C17 C28 C29 111.3(10) . . ?
C30 C28 H28 107.2 . . ?
C17 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C28 C29 H29G 109.5 . . ?
C28 C29 H29H 109.5 . . ?
H29G C29 H29H 109.5 . . ?
C28 C29 H29I 109.5 . . ?
H29G C29 H29I 109.5 . . ?
H29H C29 H29I 109.5 . . ?
C28 C30 H30G 109.5 . . ?
C28 C30 H30H 109.5 . . ?
H30G C30 H30H 109.5 . . ?
C28 C30 H30I 109.5 . . ?
H30G C30 H30I 109.5 . . ?
H30H C30 H30I 109.5 . . ?
C20 C31 C33 113(3) . . ?
C20 C31 C32 115(3) . . ?
C33 C31 C32 105(4) . . ?
C20 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C32T C31T C33T 116(5) . . ?
C32T C31T C20 108(3) . . ?
C33T C31T C20 105(4) . . ?
C32T C31T H31T 109.4 . . ?
C33T C31T H31T 109.4 . . ?
C20 C31T H31T 109.4 . . ?
C31 C32 H32D 109.5 . . ?
C31 C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C31T C32T H32G 109.5 . . ?
C31T C32T H32H 109.5 . . ?
H32G C32T H32H 109.5 . . ?
C31T C32T H32I 109.5 . . ?
H32G C32T H32I 109.5 . . ?
H32H C32T H32I 109.5 . . ?
C31 C33 H33D 109.5 . . ?
C31 C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C31 C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C31T C33T H33G 109.5 . . ?
C31T C33T H33H 109.5 . . ?
H33G C33T H33H 109.5 . . ?
C31T C33T H33I 109.5 . . ?
H33G C33T H33I 109.5 . . ?
H33H C33T H33I 109.5 . . ?
C35 C34 C36 111.0(11) . . ?
C35 C34 C24 109.4(11) . . ?
C36 C34 C24 113.9(10) . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
C24 C34 H34 107.4 . . ?
C34 C35 H35D 109.5 . . ?
C34 C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
C34 C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34 C36 H36D 109.5 . . ?
C34 C36 H36E 109.5 . . ?
H36D C36 H36E 109.5 . . ?
C34 C36 H36F 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?
C1A Au1A S1A 85.8(3) . . ?
C1A Au1A S2A 85.9(3) . . ?
S1A Au1A S2A 171.67(9) . . ?
C1A Au1A Cl1A 176.1(4) . . ?
S1A Au1A Cl1A 91.9(4) . . ?
S2A Au1A Cl1A 96.4(4) . . ?
C1A Au1A Br1A 174.7(5) . . ?
S1A Au1A Br1A 94.6(6) . . ?
S2A Au1A Br1A 93.7(6) . . ?
C11A S1A Au1A 99.5(3) . . ?
C18A S2A Au1A 97.9(4) . . ?
C11A N1A C12A 118.4(9) . . ?
C18A N2A C19A 125.8(9) . . ?
C18A N2A H2A 117.1 . . ?
C19A N2A H2A 117.1 . . ?
C6A C1A C2A 120.1(9) . . ?
C6A C1A Au1A 120.0(8) . . ?
C2A C1A Au1A 119.8(8) . . ?
C3A C2A C1A 120.0(10) . . ?
C3A C2A C18A 123.3(9) . . ?
C1A C2A C18A 116.7(9) . . ?
C4A C3A C2A 121.3(10) . . ?
C4A C3A H3A 119.4 . . ?
C2A C3A H3A 119.4 . . ?
C3A C4A C5A 118.0(9) . . ?
C3A C4A C7A 123.6(10) . . ?
C5A C4A C7A 117.9(9) . . ?
C3A C4A C49 117.7(15) . . ?
C5A C4A C49 123.2(15) . . ?
C6A C5A C4A 120.4(10) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C1A C6A C5A 120.1(10) . . ?
C1A C6A C11A 119.8(9) . . ?
C5A C6A C11A 120.1(10) . . ?
C8A C7A C9A 109.2(6) . . ?
C8A C7A C10A 109.1(6) . . ?
C9A C7A C10A 109.6(6) . . ?
C8A C7A C4A 110.8(9) . . ?
C9A C7A C4A 110.2(9) . . ?
C10A C7A C4A 107.9(10) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1A C11A C6A 123.3(9) . . ?
N1A C11A S1A 122.2(8) . . ?
C6A C11A S1A 114.5(8) . . ?
C17A C12A C13A 121.1(11) . . ?
C17A C12A N1A 121.3(8) . . ?
C13A C12A N1A 117.5(10) . . ?
C12A C13A C14A 118.3(11) . . ?
C12A C13A C25B 121.7(17) . . ?
C14A C13A C25B 119.7(17) . . ?
C12A C13A C25A 121.3(15) . . ?
C14A C13A C25A 119.9(14) . . ?
C15A C14A C13A 121.1(10) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.4 . . ?
C14A C15A C16A 118.9(10) . . ?
C14A C15A H15A 120.6 . . ?
C16A C15A H15A 120.6 . . ?
C17A C16A C15A 121.6(10) . . ?
C17A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C16A C17A C12A 118.9(10) . . ?
C16A C17A C28B 116(3) . . ?
C12A C17A C28B 122(3) . . ?
C16A C17A C28A 120.7(10) . . ?
C12A C17A C28A 120.2(10) . . ?
N2A C18A C2A 120.7(9) . . ?
N2A C18A S2A 119.9(8) . . ?
C2A C18A S2A 119.5(7) . . ?
C24A C19A C20A 123.4(10) . . ?
C24A C19A N2A 117.6(10) . . ?
C20A C19A N2A 119.0(10) . . ?
C21A C20A C19A 117.7(11) . . ?
C21A C20A C31A 120.6(11) . . ?
C19A C20A C31A 121.7(10) . . ?
C22A C21A C20A 120.5(12) . . ?
C22A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
C23A C22A C21A 119.2(12) . . ?
C23A C22A H22A 120.4 . . ?
C21A C22A H22A 120.4 . . ?
C24A C23A C22A 122.7(12) . . ?
C24A C23A H23A 118.7 . . ?
C22A C23A H23A 118.7 . . ?
C23A C24A C19A 116.4(11) . . ?
C23A C24A C34A 122.1(11) . . ?
C19A C24A C34A 121.5(11) . . ?
C27A C25A C26A 112.8(18) . . ?
C27A C25A C13A 112.4(18) . . ?
C26A C25A C13A 108.9(16) . . ?
C27A C25A H25A 107.5 . . ?
C26A C25A H25A 107.5 . . ?
C13A C25A H25A 107.5 . . ?
C26B C25B C27B 111(2) . . ?
C26B C25B C13A 114(2) . . ?
C27B C25B C13A 110(2) . . ?
C26B C25B H25B 107.3 . . ?
C27B C25B H25B 107.3 . . ?
C13A C25B H25B 107.3 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C30A C28A C17A 110.5(11) . . ?
C30A C28A C29A 109.7(11) . . ?
C17A C28A C29A 110.6(11) . . ?
C30A C28A H28A 108.7 . . ?
C17A C28A H28A 108.7 . . ?
C29A C28A H28A 108.7 . . ?
C30B C28B C17A 113(4) . . ?
C30B C28B C29B 112(4) . . ?
C17A C28B C29B 105(4) . . ?
C30B C28B H28B 109.3 . . ?
C17A C28B H28B 109.3 . . ?
C29B C28B H28B 109.3 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33A C31A C20A 115.1(12) . . ?
C33A C31A C32A 110.5(11) . . ?
C20A C31A C32A 110.9(11) . . ?
C33A C31A H31A 106.6 . . ?
C20A C31A H31A 106.6 . . ?
C32A C31A H31A 106.6 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36A C34A C24A 111.2(11) . . ?
C36A C34A C35A 108.2(12) . . ?
C24A C34A C35A 110.3(12) . . ?
C36A C34A H34A 109.1 . . ?
C24A C34A H34A 109.1 . . ?
C35A C34A H34A 109.1 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C49 C37 H37A 109.5 . . ?
C49 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C49 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C49 C39 H39A 109.5 . . ?
C49 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C49 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C49 C46 H46A 109.5 . . ?
C49 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C49 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C49 C39 108(2) . . ?
C37 C49 C46 111(2) . . ?
C39 C49 C46 109(2) . . ?
C37 C49 C4A 109(3) . . ?
C39 C49 C4A 116(2) . . ?
C46 C49 C4A 104(2) . . ?
O1S S1S C4S 104(2) . . ?
O1S S1S C3S 102(2) . . ?
C4S S1S C3S 91.9(18) . . ?
S1S C3S H3SA 109.5 . . ?
S1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
S1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S1S C4S H4SA 109.5 . . ?
S1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
S1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O2T S2T C2S 104.4(17) . . ?
O2T S2T C1S 103.2(15) . . ?
C2S S2T C1S 92.4(15) . . ?
S2T C1S H1SA 109.5 . . ?
S2T C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
S2T C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S2T C2S H2SA 109.5 . . ?
S2T C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S2T C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1 S3 C48 103.1(17) . . ?
O1 S3 C47 106.6(16) . . ?
O1 S3 C38 107.1(7) . . ?
C47 S3 C38 86.2(13) . . ?
S3 C38 H38A 109.5 . . ?
S3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S3 C47 H47A 109.5 . . ?
S3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S3 C48 H48A 109.5 . . ?
S3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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 C1 2.021(9) . ?
Au1 S1 2.298(3) . ?
Au1 S2 2.328(3) . ?
Au1 Cl1 2.34(2) . ?
Au1 Br1 2.48(3) . ?
S1 C11 1.797(9) . ?
S2 C18 1.733(10) . ?
N1 C11 1.264(12) . ?
N1 C12 1.455(14) . ?
N2 C18 1.313(12) . ?
N2 C19 1.433(13) . ?
N2 H2 0.8800 . ?
C1 C6 1.385(13) . ?
C1 C2 1.395(13) . ?
C2 C3 1.418(13) . ?
C2 C18 1.451(13) . ?
C3 C4 1.391(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(13) . ?
C4 C7 1.541(12) . ?
C5 C6 1.408(13) . ?
C5 H5 0.9500 . ?
C6 C11 1.477(13) . ?
C7 C9 1.531(8) . ?
C7 C10 1.534(8) . ?
C7 C8 1.538(8) . ?
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 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C12 C17 1.384(13) . ?
C12 C13 1.398(12) . ?
C13 C14 1.384(15) . ?
C13 C25 1.515(19) . ?
C13 C25T 1.52(2) . ?
C14 C15 1.373(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(14) . ?
C16 H16 0.9500 . ?
C17 C28 1.511(14) . ?
C19 C20 1.379(15) . ?
C19 C24 1.387(14) . ?
C20 C21 1.384(16) . ?
C20 C31 1.46(4) . ?
C20 C31T 1.64(4) . ?
C21 C22 1.386(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(15) . ?
C23 H23 0.9500 . ?
C24 C34 1.542(15) . ?
C25 C27 1.52(2) . ?
C25 C26 1.54(2) . ?
C25 H25 1.0000 . ?
C25T C27T 1.52(2) . ?
C25T C26T 1.54(2) . ?
C25T H25T 1.0000 . ?
C26 H26G 0.9800 . ?
C26 H26H 0.9800 . ?
C26 H26I 0.9800 . ?
C26T H26J 0.9800 . ?
C26T H26K 0.9800 . ?
C26T H26L 0.9800 . ?
C27 H27G 0.9800 . ?
C27 H27H 0.9800 . ?
C27 H27I 0.9800 . ?
C27T H27J 0.9800 . ?
C27T H27K 0.9800 . ?
C27T H27L 0.9800 . ?
C28 C30 1.507(15) . ?
C28 C29 1.562(13) . ?
C28 H28 1.0000 . ?
C29 H29G 0.9800 . ?
C29 H29H 0.9800 . ?
C29 H29I 0.9800 . ?
C30 H30G 0.9800 . ?
C30 H30H 0.9800 . ?
C30 H30I 0.9800 . ?
C31 C33 1.59(5) . ?
C31 C32 1.62(5) . ?
C31 H31 1.0000 . ?
C31T C32T 1.48(6) . ?
C31T C33T 1.54(6) . ?
C31T H31T 1.0000 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C32T H32G 0.9800 . ?
C32T H32H 0.9800 . ?
C32T H32I 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C33T H33G 0.9800 . ?
C33T H33H 0.9800 . ?
C33T H33I 0.9800 . ?
C34 C35 1.497(16) . ?
C34 C36 1.539(15) . ?
C34 H34 1.0000 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C36 H36D 0.9800 . ?
C36 H36E 0.9800 . ?
C36 H36F 0.9800 . ?
Au1A C1A 2.001(10) . ?
Au1A S1A 2.297(3) . ?
Au1A S2A 2.340(3) . ?
Au1A Cl1A 2.399(14) . ?
Au1A Br1A 2.43(2) . ?
S1A C11A 1.793(10) . ?
S2A C18A 1.716(10) . ?
N1A C11A 1.278(12) . ?
N1A C12A 1.428(13) . ?
N2A C18A 1.318(12) . ?
N2A C19A 1.443(12) . ?
N2A H2A 0.8800 . ?
C1A C6A 1.370(14) . ?
C1A C2A 1.396(13) . ?
C2A C3A 1.385(13) . ?
C2A C18A 1.485(13) . ?
C3A C4A 1.384(14) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(14) . ?
C4A C7A 1.548(12) . ?
C4A C49 1.552(19) . ?
C5A C6A 1.396(14) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.473(13) . ?
C7A C8A 1.537(8) . ?
C7A C9A 1.537(8) . ?
C7A C10A 1.538(8) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C12A C17A 1.391(14) . ?
C12A C13A 1.398(12) . ?
C13A C14A 1.407(15) . ?
C13A C25B 1.55(2) . ?
C13A C25A 1.555(19) . ?
C14A C15A 1.387(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(14) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.388(14) . ?
C16A H16A 0.9500 . ?
C17A C28B 1.53(3) . ?
C17A C28A 1.537(14) . ?
C19A C24A 1.397(14) . ?
C19A C20A 1.404(15) . ?
C20A C21A 1.403(16) . ?
C20A C31A 1.514(15) . ?
C21A C22A 1.396(17) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.392(17) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.389(15) . ?
C23A H23A 0.9500 . ?
C24A C34A 1.529(16) . ?
C25A C27A 1.53(2) . ?
C25A C26A 1.54(2) . ?
C25A H25A 1.0000 . ?
C25B C26B 1.53(2) . ?
C25B C27B 1.54(2) . ?
C25B H25B 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28A C30A 1.527(17) . ?
C28A C29A 1.546(17) . ?
C28A H28A 1.0000 . ?
C28B C30B 1.52(3) . ?
C28B C29B 1.55(3) . ?
C28B H28B 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A C33A 1.500(17) . ?
C31A C32A 1.529(17) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C36A 1.526(17) . ?
C34A C35A 1.544(18) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37 C49 1.541(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C49 1.542(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 C49 1.55(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S1S O1S 1.494(10) . ?
S1S C4S 1.79(2) . ?
S1S C3S 1.82(2) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
S2T O2T 1.494(10) . ?
S2T C2S 1.79(2) . ?
S2T C1S 1.82(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
S3 O1 1.493(8) . ?
S3 C48 1.64(4) . ?
S3 C47 1.76(4) . ?
S3 C38 1.798(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C6 C1 C2 C3 1.1(14) . . . . ?
Au1 C1 C2 C3 179.1(7) . . . . ?
C6 C1 C2 C18 178.4(8) . . . . ?
Au1 C1 C2 C18 -3.7(12) . . . . ?
C1 C2 C3 C4 -0.1(14) . . . . ?
C18 C2 C3 C4 -177.2(9) . . . . ?
C2 C3 C4 C5 -0.3(15) . . . . ?
C2 C3 C4 C7 -178.8(8) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
C7 C4 C5 C6 178.3(8) . . . . ?
C2 C1 C6 C5 -1.6(14) . . . . ?
Au1 C1 C6 C5 -179.6(7) . . . . ?
C2 C1 C6 C11 177.6(8) . . . . ?
Au1 C1 C6 C11 -0.3(12) . . . . ?
C4 C5 C6 C1 1.2(14) . . . . ?
C4 C5 C6 C11 -178.0(9) . . . . ?
C3 C4 C7 C9 -107.7(10) . . . . ?
C5 C4 C7 C9 73.9(10) . . . . ?
C3 C4 C7 C10 133.4(9) . . . . ?
C5 C4 C7 C10 -45.0(11) . . . . ?
C3 C4 C7 C8 12.9(11) . . . . ?
C5 C4 C7 C8 -165.5(8) . . . . ?
C12 N1 C11 C6 -178.0(8) . . . . ?
C12 N1 C11 S1 2.3(13) . . . . ?
C1 C6 C11 N1 178.1(9) . . . . ?
C5 C6 C11 N1 -2.7(15) . . . . ?
C1 C6 C11 S1 -2.2(12) . . . . ?
C5 C6 C11 S1 177.0(7) . . . . ?
Au1 S1 C11 N1 -177.2(8) . . . . ?
Au1 S1 C11 C6 3.1(7) . . . . ?
C11 N1 C12 C17 -100.4(11) . . . . ?
C11 N1 C12 C13 84.7(12) . . . . ?
C17 C12 C13 C14 5.3(17) . . . . ?
N1 C12 C13 C14 179.9(10) . . . . ?
C17 C12 C13 C25 -178.4(14) . . . . ?
N1 C12 C13 C25 -3.8(19) . . . . ?
C17 C12 C13 C25T -168.2(17) . . . . ?
N1 C12 C13 C25T 6(2) . . . . ?
C12 C13 C14 C15 -1.3(19) . . . . ?
C25 C13 C14 C15 -177.7(15) . . . . ?
C25T C13 C14 C15 172.2(17) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 1.1(19) . . . . ?
C13 C12 C17 C16 -6.0(17) . . . . ?
N1 C12 C17 C16 179.4(9) . . . . ?
C13 C12 C17 C28 177.4(11) . . . . ?
N1 C12 C17 C28 2.9(15) . . . . ?
C15 C16 C17 C12 2.7(17) . . . . ?
C15 C16 C17 C28 179.3(11) . . . . ?
C19 N2 C18 C2 171.2(9) . . . . ?
C19 N2 C18 S2 -8.8(13) . . . . ?
C1 C2 C18 N2 178.0(8) . . . . ?
C3 C2 C18 N2 -4.9(15) . . . . ?
C1 C2 C18 S2 -2.0(12) . . . . ?
C3 C2 C18 S2 175.1(7) . . . . ?
Au1 S2 C18 N2 -174.7(7) . . . . ?
Au1 S2 C18 C2 5.3(8) . . . . ?
C18 N2 C19 C20 97.4(13) . . . . ?
C18 N2 C19 C24 -86.3(12) . . . . ?
C24 C19 C20 C21 -1.1(18) . . . . ?
N2 C19 C20 C21 175.1(11) . . . . ?
C24 C19 C20 C31 -175(2) . . . . ?
N2 C19 C20 C31 2(3) . . . . ?
C24 C19 C20 C31T 173(2) . . . . ?
N2 C19 C20 C31T -11(3) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C31 C20 C21 C22 175(2) . . . . ?
C31T C20 C21 C22 -172(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C20 C19 C24 C23 0.8(16) . . . . ?
N2 C19 C24 C23 -175.5(9) . . . . ?
C20 C19 C24 C34 -180.0(10) . . . . ?
N2 C19 C24 C34 3.8(14) . . . . ?
C22 C23 C24 C19 -1.0(18) . . . . ?
C22 C23 C24 C34 179.7(11) . . . . ?
C14 C13 C25 C27 46(3) . . . . ?
C12 C13 C25 C27 -130(2) . . . . ?
C14 C13 C25 C26 -80(3) . . . . ?
C12 C13 C25 C26 104(2) . . . . ?
C14 C13 C25T C27T 71(4) . . . . ?
C12 C13 C25T C27T -116(3) . . . . ?
C14 C13 C25T C26T -55(3) . . . . ?
C12 C13 C25T C26T 118(3) . . . . ?
C12 C17 C28 C30 105.1(12) . . . . ?
C16 C17 C28 C30 -71.3(14) . . . . ?
C12 C17 C28 C29 -129.5(11) . . . . ?
C16 C17 C28 C29 54.1(14) . . . . ?
C19 C20 C31 C33 -112(4) . . . . ?
C21 C20 C31 C33 75(4) . . . . ?
C19 C20 C31 C32 127(3) . . . . ?
C21 C20 C31 C32 -46(5) . . . . ?
C19 C20 C31T C32T 112(4) . . . . ?
C21 C20 C31T C32T -74(5) . . . . ?
C19 C20 C31T C33T -125(4) . . . . ?
C21 C20 C31T C33T 49(5) . . . . ?
C19 C24 C34 C35 -82.0(14) . . . . ?
C23 C24 C34 C35 97.3(14) . . . . ?
C19 C24 C34 C36 153.2(11) . . . . ?
C23 C24 C34 C36 -27.6(15) . . . . ?
C6A C1A C2A C3A -1.0(15) . . . . ?
Au1A C1A C2A C3A -179.9(7) . . . . ?
C6A C1A C2A C18A 178.3(8) . . . . ?
Au1A C1A C2A C18A -0.6(12) . . . . ?
C1A C2A C3A C4A 0.4(16) . . . . ?
C18A C2A C3A C4A -178.8(10) . . . . ?
C2A C3A C4A C5A 1.1(17) . . . . ?
C2A C3A C4A C7A 172.9(10) . . . . ?
C2A C3A C4A C49 -166.9(17) . . . . ?
C3A C4A C5A C6A -2.1(17) . . . . ?
C7A C4A C5A C6A -174.4(9) . . . . ?
C49 C4A C5A C6A 165.2(18) . . . . ?
C2A C1A C6A C5A -0.1(15) . . . . ?
Au1A C1A C6A C5A 178.8(7) . . . . ?
C2A C1A C6A C11A 178.8(8) . . . . ?
Au1A C1A C6A C11A -2.3(13) . . . . ?
C4A C5A C6A C1A 1.6(16) . . . . ?
C4A C5A C6A C11A -177.2(10) . . . . ?
C3A C4A C7A C8A 18.4(15) . . . . ?
C5A C4A C7A C8A -169.8(10) . . . . ?
C3A C4A C7A C9A -102.6(13) . . . . ?
C5A C4A C7A C9A 69.2(13) . . . . ?
C3A C4A C7A C10A 137.8(12) . . . . ?
C5A C4A C7A C10A -50.4(13) . . . . ?
C12A N1A C11A C6A -178.1(8) . . . . ?
C12A N1A C11A S1A 1.6(13) . . . . ?
C1A C6A C11A N1A 177.2(9) . . . . ?
C5A C6A C11A N1A -3.9(15) . . . . ?
C1A C6A C11A S1A -2.5(12) . . . . ?
C5A C6A C11A S1A 176.4(7) . . . . ?
Au1A S1A C11A N1A -174.7(8) . . . . ?
Au1A S1A C11A C6A 4.9(7) . . . . ?
C11A N1A C12A C17A -89.2(13) . . . . ?
C11A N1A C12A C13A 92.0(12) . . . . ?
C17A C12A C13A C14A 4.6(17) . . . . ?
N1A C12A C13A C14A -176.5(10) . . . . ?
C17A C12A C13A C25B 178.1(19) . . . . ?
N1A C12A C13A C25B -3(2) . . . . ?
C17A C12A C13A C25A -166.9(15) . . . . ?
N1A C12A C13A C25A 12.0(19) . . . . ?
C12A C13A C14A C15A -2.1(17) . . . . ?
C25B C13A C14A C15A -175.7(18) . . . . ?
C25A C13A C14A C15A 169.5(15) . . . . ?
C13A C14A C15A C16A -1.1(18) . . . . ?
C14A C15A C16A C17A 1.8(18) . . . . ?
C15A C16A C17A C12A 0.7(18) . . . . ?
C15A C16A C17A C28B 160(3) . . . . ?
C15A C16A C17A C28A -173.2(11) . . . . ?
C13A C12A C17A C16A -4.0(17) . . . . ?
N1A C12A C17A C16A 177.2(10) . . . . ?
C13A C12A C17A C28B -162(3) . . . . ?
N1A C12A C17A C28B 19(4) . . . . ?
C13A C12A C17A C28A 170.0(11) . . . . ?
N1A C12A C17A C28A -8.8(16) . . . . ?
C19A N2A C18A C2A 177.1(9) . . . . ?
C19A N2A C18A S2A -2.7(14) . . . . ?
C3A C2A C18A N2A -4.3(15) . . . . ?
C1A C2A C18A N2A 176.4(9) . . . . ?
C3A C2A C18A S2A 175.5(7) . . . . ?
C1A C2A C18A S2A -3.7(12) . . . . ?
Au1A S2A C18A N2A -175.0(7) . . . . ?
Au1A S2A C18A C2A 5.2(8) . . . . ?
C18A N2A C19A C24A -97.1(12) . . . . ?
C18A N2A C19A C20A 86.1(13) . . . . ?
C24A C19A C20A C21A -0.6(16) . . . . ?
N2A C19A C20A C21A 176.0(9) . . . . ?
C24A C19A C20A C31A -179.7(10) . . . . ?
N2A C19A C20A C31A -3.1(15) . . . . ?
C19A C20A C21A C22A -1.7(17) . . . . ?
C31A C20A C21A C22A 177.4(11) . . . . ?
C20A C21A C22A C23A 2.3(18) . . . . ?
C21A C22A C23A C24A -0.5(18) . . . . ?
C22A C23A C24A C19A -1.6(17) . . . . ?
C22A C23A C24A C34A -179.4(11) . . . . ?
C20A C19A C24A C23A 2.2(16) . . . . ?
N2A C19A C24A C23A -174.4(9) . . . . ?
C20A C19A C24A C34A 180.0(10) . . . . ?
N2A C19A C24A C34A 3.4(15) . . . . ?
C12A C13A C25A C27A 132(2) . . . . ?
C14A C13A C25A C27A -39(3) . . . . ?
C12A C13A C25A C26A -102(2) . . . . ?
C14A C13A C25A C26A 87(3) . . . . ?
C12A C13A C25B C26B -114(3) . . . . ?
C14A C13A C25B C26B 60(3) . . . . ?
C12A C13A C25B C27B 121(3) . . . . ?
C14A C13A C25B C27B -65(3) . . . . ?
C16A C17A C28A C30A -63.3(16) . . . . ?
C12A C17A C28A C30A 122.8(13) . . . . ?
C16A C17A C28A C29A 58.3(15) . . . . ?
C12A C17A C28A C29A -115.5(12) . . . . ?
C16A C17A C28B C30B 9(6) . . . . ?
C12A C17A C28B C30B 167(5) . . . . ?
C16A C17A C28B C29B 130(5) . . . . ?
C12A C17A C28B C29B -71(5) . . . . ?
C21A C20A C31A C33A 29.1(16) . . . . ?
C19A C20A C31A C33A -151.9(11) . . . . ?
C21A C20A C31A C32A -97.4(14) . . . . ?
C19A C20A C31A C32A 81.7(14) . . . . ?
C23A C24A C34A C36A -52.6(16) . . . . ?
C19A C24A C34A C36A 129.8(12) . . . . ?
C23A C24A C34A C35A 67.5(16) . . . . ?
C19A C24A C34A C35A -110.2(14) . . . . ?
C3A C4A C49 C37 151(3) . . . . ?
C5A C4A C49 C37 -16(3) . . . . ?
C3A C4A C49 C39 30(3) . . . . ?
C5A C4A C49 C39 -138(2) . . . . ?
C3A C4A C49 C46 -90(3) . . . . ?
C5A C4A C49 C46 102(3) . . . . ?
