#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:01:27 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704333.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_7704333
loop_
_publ_author_name
'Le, Hai Van'
'Babak, Maria V.'
'Ehsan, Muhammad Ali'
'Altaf, Muhammad'
'Reichert, Lisa'
'Gushchin, Artem L.'
'Ang, Wee Han'
'Isab, Anvarhusein A.'
_publ_section_title
;
 Highly cytotoxic gold(i)-phosphane dithiocarbamate complexes trigger an
 ER stress-dependent immune response in ovarian cancer cells.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7355
_journal_page_last               7363
_journal_paper_doi               10.1039/d0dt01411g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '(C23 H33 Au N P S2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C23.5 H34 Au Cl N P S2'
_chemical_formula_weight         658.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Dual Space'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.9150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.3443(12)
_cell_length_b                   11.0755(4)
_cell_length_c                   30.2179(11)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.59
_cell_volume                     10354.3(6)
_computing_cell_refinement       'APEX3 v2018.1-0 (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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0309
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            50858
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.929
_exptl_absorpt_coefficient_mu    6.021
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.226
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         12783
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+33.3237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11803
_reflns_number_total             12783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01411g2.cif
_cod_data_source_block           J556
_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 7704333--7704336.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23.50 H34 Au Cl N P S2'
_cod_database_code               7704333
_shelx_shelxl_version_number     2017/1
_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. 
;
_computing_bruker_data_scaling   'SADABS V2018/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.43678(2) 0.33026(2) 0.39382(2) 0.01544(3) Uani 1 1 d . . . . .
Au2 Au 0.33494(2) 1.12209(2) 0.58244(2) 0.01543(3) Uani 1 1 d . . . . .
S1 S 0.37401(2) 0.41403(6) 0.38702(3) 0.02351(15) Uani 1 1 d . . . . .
S2 S 0.41370(3) 0.60494(6) 0.35121(3) 0.02316(15) Uani 1 1 d . . . . .
S3 S 0.31061(2) 1.04668(6) 0.50095(3) 0.01968(14) Uani 1 1 d . . . . .
S4 S 0.33696(3) 0.83633(7) 0.57217(3) 0.03100(18) Uani 1 1 d . . . . .
P1 P 0.50147(2) 0.25843(6) 0.40657(3) 0.01309(13) Uani 1 1 d . . . . .
P2 P 0.35606(2) 1.19490(6) 0.66133(3) 0.01575(13) Uani 1 1 d . . . . .
N1 N 0.35083(8) 0.6430(2) 0.37384(9) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.28793(8) 0.8198(2) 0.47302(9) 0.0202(5) Uani 1 1 d . . . . .
C1 C 0.39657(9) 0.0558(2) 0.34787(11) 0.0198(6) Uani 1 1 d . . . . .
H1 H 0.401554 0.043506 0.320001 0.024 Uiso 1 1 calc R U . . .
C2 C 0.35496(10) 0.0789(3) 0.33926(12) 0.0247(6) Uani 1 1 d . . . . .
H2 H 0.331732 0.083746 0.305634 0.030 Uiso 1 1 calc R U . . .
C3 C 0.34729(9) 0.0948(3) 0.37990(13) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.318794 0.110159 0.374044 0.031 Uiso 1 1 calc R U . . .
C4 C 0.38113(10) 0.0884(3) 0.42879(12) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.375859 0.098838 0.456546 0.029 Uiso 1 1 calc R U . . .
C5 C 0.42298(9) 0.0666(2) 0.43738(11) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.446202 0.062481 0.471030 0.023 Uiso 1 1 calc R U . . .
C6 C 0.43095(8) 0.0506(2) 0.39668(10) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.47549(8) 0.0144(2) 0.40690(10) 0.0138(5) Uani 1 1 d . . . . .
C8 C 0.48280(9) -0.1101(2) 0.40868(10) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.459666 -0.164180 0.401509 0.022 Uiso 1 1 calc R U . . .
C9 C 0.52308(10) -0.1562(3) 0.42067(12) 0.0222(6) Uani 1 1 d . . . . .
H9 H 0.527392 -0.241049 0.421545 0.027 Uiso 1 1 calc R U . . .
C10 C 0.55710(9) -0.0778(3) 0.43141(11) 0.0201(6) Uani 1 1 d . . . . .
H10 H 0.585081 -0.108694 0.440933 0.024 Uiso 1 1 calc R U . . .
C11 C 0.55000(9) 0.0455(3) 0.42816(10) 0.0183(5) Uani 1 1 d . . . . .
H11 H 0.573272 0.098422 0.434689 0.022 Uiso 1 1 calc R U . . .
C12 C 0.50930(8) 0.0947(2) 0.41545(10) 0.0140(5) Uani 1 1 d . . . . .
C13 C 0.54378(9) 0.3339(3) 0.46575(10) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.53205(10) 0.4683(3) 0.46399(12) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.535162 0.508610 0.437065 0.035 Uiso 1 1 calc R U . . .
H14B H 0.551417 0.506123 0.496527 0.035 Uiso 1 1 calc R U . . .
H14C H 0.502095 0.475598 0.457251 0.035 Uiso 1 1 calc R U . . .
C15 C 0.59070(10) 0.3265(3) 0.47622(13) 0.0296(7) Uani 1 1 d . . . . .
H15A H 0.599947 0.241906 0.480801 0.044 Uiso 1 1 calc R U . . .
H15B H 0.609365 0.372125 0.506954 0.044 Uiso 1 1 calc R U . . .
H15C H 0.592799 0.360837 0.447586 0.044 Uiso 1 1 calc R U . . .
C16 C 0.53965(11) 0.2730(3) 0.50882(11) 0.0296(7) Uani 1 1 d . . . . .
H16A H 0.509489 0.276487 0.501596 0.044 Uiso 1 1 calc R U . . .
H16B H 0.558023 0.315175 0.540638 0.044 Uiso 1 1 calc R U . . .
H16C H 0.548793 0.188529 0.511738 0.044 Uiso 1 1 calc R U . . .
C17 C 0.50647(9) 0.2890(3) 0.34830(10) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.50551(11) 0.4254(3) 0.33967(12) 0.0265(7) Uani 1 1 d . . . . .
H18A H 0.500775 0.441043 0.305444 0.040 Uiso 1 1 calc R U . . .
H18B H 0.533124 0.460793 0.364425 0.040 Uiso 1 1 calc R U . . .
H18C H 0.482005 0.461548 0.343603 0.040 Uiso 1 1 calc R U . . .
C19 C 0.46621(10) 0.2307(3) 0.30506(11) 0.0247(6) Uani 1 1 d . . . . .
H19A H 0.465644 0.246996 0.272871 0.037 Uiso 1 1 calc R U . . .
H19B H 0.440233 0.264539 0.304179 0.037 Uiso 1 1 calc R U . . .
H19C H 0.467025 0.143305 0.310508 0.037 Uiso 1 1 calc R U . . .
C20 C 0.54599(10) 0.2338(3) 0.34797(12) 0.0278(7) Uani 1 1 d . . . . .
H20A H 0.546057 0.256279 0.316643 0.042 Uiso 1 1 calc R U . . .
H20B H 0.544881 0.145668 0.350032 0.042 Uiso 1 1 calc R U . . .
H20C H 0.572359 0.264028 0.377031 0.042 Uiso 1 1 calc R U . . .
C21 C 0.37795(9) 0.5637(2) 0.37031(10) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.35047(10) 0.7714(3) 0.36246(12) 0.0258(6) Uani 1 1 d . . . . .
H22A H 0.371850 0.787135 0.351326 0.039 Uiso 1 1 calc R U . . .
H22B H 0.357653 0.818943 0.392870 0.039 Uiso 1 1 calc R U . . .
H22C H 0.321677 0.794223 0.335566 0.039 Uiso 1 1 calc R U . . .
C23 C 0.31859(11) 0.6083(3) 0.38797(15) 0.0374(9) Uani 1 1 d . . . . .
H23A H 0.292045 0.583803 0.357726 0.056 Uiso 1 1 calc R U . . .
H23B H 0.312410 0.677022 0.403922 0.056 Uiso 1 1 calc R U . . .
H23C H 0.329517 0.540743 0.411838 0.056 Uiso 1 1 calc R U . . .
C24 C 0.38063(9) 1.3692(2) 0.56283(11) 0.0199(6) Uani 1 1 d . . . . .
H24 H 0.410222 1.369123 0.587951 0.024 Uiso 1 1 calc R U . . .
C25 C 0.36943(10) 1.3441(3) 0.51290(12) 0.0230(6) Uani 1 1 d . . . . .
H25 H 0.391323 1.328137 0.504032 0.028 Uiso 1 1 calc R U . . .
C26 C 0.32643(10) 1.3425(2) 0.47617(11) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.318762 1.325024 0.442070 0.026 Uiso 1 1 calc R U . . .
C27 C 0.29449(10) 1.3664(3) 0.48910(11) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.264910 1.364223 0.463967 0.029 Uiso 1 1 calc R U . . .
C28 C 0.30584(10) 1.3935(3) 0.53891(11) 0.0229(6) Uani 1 1 d . . . . .
H28 H 0.283899 1.411713 0.547464 0.027 Uiso 1 1 calc R U . . .
C29 C 0.34915(9) 1.3944(2) 0.57656(10) 0.0171(5) Uani 1 1 d . . . . .
C30 C 0.36116(9) 1.4335(2) 0.62906(11) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.36702(11) 1.5579(3) 0.63786(12) 0.0271(7) Uani 1 1 d . . . . .
H31 H 0.362770 1.610019 0.610883 0.033 Uiso 1 1 calc R U . . .
C32 C 0.37883(12) 1.6067(3) 0.68486(13) 0.0316(7) Uani 1 1 d . . . . .
H32 H 0.382217 1.691584 0.689713 0.038 Uiso 1 1 calc R U . . .
C33 C 0.38575(11) 1.5323(3) 0.72487(12) 0.0284(7) Uani 1 1 d . . . . .
H33 H 0.394677 1.565203 0.757478 0.034 Uiso 1 1 calc R U . . .
C34 C 0.37946(10) 1.4090(3) 0.71666(11) 0.0233(6) Uani 1 1 d . . . . .
H34 H 0.383813 1.358090 0.744041 0.028 Uiso 1 1 calc R U . . .
C35 C 0.36688(9) 1.3570(2) 0.66928(11) 0.0181(5) Uani 1 1 d . . . . .
C36 C 0.40773(11) 1.1175(3) 0.70669(12) 0.0296(7) Uani 1 1 d . . . . .
C37 C 0.43783(12) 1.1364(5) 0.68402(14) 0.0521(12) Uani 1 1 d . . . . .
H37A H 0.424228 1.103664 0.649609 0.078 Uiso 1 1 calc R U . . .
H37B H 0.465276 1.094706 0.704881 0.078 Uiso 1 1 calc R U . . .
H37C H 0.443229 1.222909 0.683072 0.078 Uiso 1 1 calc R U . . .
C38 C 0.39784(15) 0.9817(3) 0.70587(13) 0.0493(11) Uani 1 1 d . . . . .
H38A H 0.381579 0.953975 0.670769 0.074 Uiso 1 1 calc R U . . .
H38B H 0.380645 0.968286 0.722932 0.074 Uiso 1 1 calc R U . . .
H38C H 0.425011 0.936640 0.723386 0.074 Uiso 1 1 calc R U . . .
C39 C 0.43081(11) 1.1630(3) 0.76140(12) 0.0306(7) Uani 1 1 d . . . . .
H39A H 0.441233 1.245421 0.762316 0.046 Uiso 1 1 calc R U . . .
H39B H 0.455359 1.110087 0.781930 0.046 Uiso 1 1 calc R U . . .
H39C H 0.410598 1.162483 0.774939 0.046 Uiso 1 1 calc R U . . .
C40 C 0.31089(10) 1.1702(3) 0.67644(11) 0.0227(6) Uani 1 1 d . . . . .
C41 C 0.27680(10) 1.2674(3) 0.64675(13) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.270387 1.266666 0.611364 0.047 Uiso 1 1 calc R U . . .
H41B H 0.287980 1.346879 0.661512 0.047 Uiso 1 1 calc R U . . .
H41C H 0.250331 1.250388 0.648472 0.047 Uiso 1 1 calc R U . . .
C42 C 0.29014(13) 1.0457(3) 0.65557(14) 0.0375(8) Uani 1 1 d . . . . .
H42A H 0.281911 1.040434 0.619654 0.056 Uiso 1 1 calc R U . . .
H42B H 0.264390 1.036015 0.659549 0.056 Uiso 1 1 calc R U . . .
H42C H 0.310969 0.981772 0.674263 0.056 Uiso 1 1 calc R U . . .
C43 C 0.32310(11) 1.1774(3) 0.73253(12) 0.0330(8) Uani 1 1 d . . . . .
H43A H 0.335064 1.257424 0.745776 0.050 Uiso 1 1 calc R U . . .
H43B H 0.344725 1.115476 0.751536 0.050 Uiso 1 1 calc R U . . .
H43C H 0.297286 1.164000 0.736081 0.050 Uiso 1 1 calc R U . . .
C44 C 0.31016(9) 0.8920(2) 0.51291(11) 0.0183(5) Uani 1 1 d . . . . .
C45 C 0.28674(11) 0.6883(3) 0.47991(13) 0.0280(7) Uani 1 1 d . . . . .
H45A H 0.266184 0.651080 0.447725 0.042 Uiso 1 1 calc R U . . .
H45B H 0.277660 0.672137 0.505275 0.042 Uiso 1 1 calc R U . . .
H45C H 0.315588 0.654291 0.491313 0.042 Uiso 1 1 calc R U . . .
C46 C 0.26311(12) 0.8653(3) 0.42141(12) 0.0325(7) Uani 1 1 d . . . . .
H46A H 0.282414 0.877237 0.406989 0.049 Uiso 1 1 calc R U . . .
H46B H 0.249645 0.942395 0.421756 0.049 Uiso 1 1 calc R U . . .
H46C H 0.240604 0.806816 0.400840 0.049 Uiso 1 1 calc R U . . .
Cl1S Cl 0.20701(18) 0.7602(4) 0.28462(14) 0.0590(8) Uani 0.430(7) 1 d D U P A 1
Cl2S Cl 0.23776(18) 0.9901(5) 0.2632(2) 0.0615(9) Uani 0.430(7) 1 d D U P A 1
C1S C 0.1977(4) 0.9052(10) 0.2570(5) 0.0593(11) Uani 0.430(7) 1 d D U P A 1
H1SA H 0.178135 0.894838 0.220290 0.071 Uiso 0.430(7) 1 calc R U P A 1
H1SB H 0.181496 0.951796 0.270342 0.071 Uiso 0.430(7) 1 calc R U P A 1
Cl1A Cl 0.22407(14) 0.7706(3) 0.27934(14) 0.0746(9) Uani 0.570(7) 1 d D U P A 2
Cl2A Cl 0.23048(13) 1.0146(4) 0.24802(15) 0.0560(7) Uani 0.570(7) 1 d D U P A 2
C1A C 0.1966(3) 0.8845(8) 0.2394(3) 0.0616(10) Uani 0.570(7) 1 d D U P A 2
H1AA H 0.172260 0.908752 0.244816 0.074 Uiso 0.570(7) 1 calc R U P A 2
H1AB H 0.184461 0.855471 0.204096 0.074 Uiso 0.570(7) 1 calc R U P A 2
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'
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'
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'
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 S1 174.99(3) . . ?
P2 Au2 S3 177.85(3) . . ?
C21 S1 Au1 101.38(9) . . ?
C44 S3 Au2 99.65(10) . . ?
C12 P1 C13 107.78(12) . . ?
C12 P1 C17 103.83(12) . . ?
C13 P1 C17 114.68(12) . . ?
C12 P1 Au1 116.06(8) . . ?
C13 P1 Au1 106.13(9) . . ?
C17 P1 Au1 108.67(9) . . ?
C35 P2 C36 106.53(15) . . ?
C35 P2 C40 105.03(13) . . ?
C36 P2 C40 113.36(15) . . ?
C35 P2 Au2 115.34(9) . . ?
C36 P2 Au2 108.29(10) . . ?
C40 P2 Au2 108.42(10) . . ?
C21 N1 C23 122.9(2) . . ?
C21 N1 C22 122.9(2) . . ?
C23 N1 C22 114.1(2) . . ?
C44 N2 C46 122.9(2) . . ?
C44 N2 C45 120.4(3) . . ?
C46 N2 C45 116.6(2) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 121.4(2) . . ?
C5 C6 C7 119.2(2) . . ?
C8 C7 C12 119.3(2) . . ?
C8 C7 C6 115.2(2) . . ?
C12 C7 C6 125.5(2) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 118.1(2) . . ?
C11 C12 P1 119.0(2) . . ?
C7 C12 P1 122.82(19) . . ?
C15 C13 C16 109.8(3) . . ?
C15 C13 C14 107.8(2) . . ?
C16 C13 C14 108.6(2) . . ?
C15 C13 P1 117.1(2) . . ?
C16 C13 P1 104.66(19) . . ?
C14 C13 P1 108.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.8(2) . . ?
C20 C17 C19 107.5(2) . . ?
C18 C17 C19 109.6(2) . . ?
C20 C17 P1 115.6(2) . . ?
C18 C17 P1 109.43(19) . . ?
C19 C17 P1 104.65(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 S2 122.1(2) . . ?
N1 C21 S1 115.8(2) . . ?
S2 C21 S1 122.03(16) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C29 C24 H24 119.5 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 118.4(3) . . ?
C24 C29 C30 121.1(2) . . ?
C28 C29 C30 120.2(2) . . ?
C31 C30 C35 118.7(3) . . ?
C31 C30 C29 115.3(2) . . ?
C35 C30 C29 126.1(2) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 119.0(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C35 122.1(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C30 118.4(3) . . ?
C34 C35 P2 118.7(2) . . ?
C30 C35 P2 122.8(2) . . ?
C39 C36 C37 108.4(3) . . ?
C39 C36 C38 109.6(3) . . ?
C37 C36 C38 109.1(3) . . ?
C39 C36 P2 117.4(2) . . ?
C37 C36 P2 104.6(2) . . ?
C38 C36 P2 107.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C40 C41 109.2(3) . . ?
C43 C40 C42 108.8(3) . . ?
C41 C40 C42 107.6(3) . . ?
C43 C40 P2 116.2(2) . . ?
C41 C40 P2 105.9(2) . . ?
C42 C40 P2 108.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 S4 121.4(2) . . ?
N2 C44 S3 117.2(2) . . ?
S4 C44 S3 121.31(17) . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl2S C1S Cl1S 121.1(7) . . ?
Cl2S C1S H1SA 107.1 . . ?
Cl1S C1S H1SA 107.1 . . ?
Cl2S C1S H1SB 107.1 . . ?
Cl1S C1S H1SB 107.1 . . ?
H1SA C1S H1SB 106.8 . . ?
Cl1A C1A Cl2A 112.4(5) . . ?
Cl1A C1A H1AA 109.1 . . ?
Cl2A C1A H1AA 109.1 . . ?
Cl1A C1A H1AB 109.1 . . ?
Cl2A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.9 . . ?
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 2.2710(7) . ?
Au1 S1 2.3202(7) . ?
Au2 P2 2.2737(7) . ?
Au2 S3 2.3353(7) . ?
S1 C21 1.758(3) . ?
S2 C21 1.686(3) . ?
S3 C44 1.753(3) . ?
S4 C44 1.686(3) . ?
P1 C12 1.835(3) . ?
P1 C13 1.883(3) . ?
P1 C17 1.884(3) . ?
P2 C35 1.827(3) . ?
P2 C36 1.878(3) . ?
P2 C40 1.880(3) . ?
N1 C21 1.342(3) . ?
N1 C23 1.449(4) . ?
N1 C22 1.461(4) . ?
N2 C44 1.339(4) . ?
N2 C46 1.461(4) . ?
N2 C45 1.475(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.388(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.505(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.409(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(4) . ?
C11 H11 0.9500 . ?
C13 C15 1.533(4) . ?
C13 C16 1.534(4) . ?
C13 C14 1.539(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.529(4) . ?
C17 C18 1.530(4) . ?
C17 C19 1.533(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(4) . ?
C24 C29 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.494(4) . ?
C30 C31 1.400(4) . ?
C30 C35 1.413(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(4) . ?
C34 H34 0.9500 . ?
C36 C39 1.532(4) . ?
C36 C37 1.533(5) . ?
C36 C38 1.542(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C43 1.536(4) . ?
C40 C41 1.539(4) . ?
C40 C42 1.546(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1S C1S 1.766(10) . ?
Cl2S C1S 1.633(11) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl1A C1A 1.690(8) . ?
Cl2A C1A 1.808(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
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 -1.2(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C1 C6 C7 174.3(2) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -173.7(2) . . . . ?
C1 C6 C7 C8 -83.4(3) . . . . ?
C5 C6 C7 C8 89.6(3) . . . . ?
C1 C6 C7 C12 97.9(3) . . . . ?
C5 C6 C7 C12 -89.1(3) . . . . ?
C12 C7 C8 C9 2.6(4) . . . . ?
C6 C7 C8 C9 -176.2(3) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C9 C10 C11 -2.4(4) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C11 C12 C7 1.2(4) . . . . ?
C10 C11 C12 P1 -174.7(2) . . . . ?
C8 C7 C12 C11 -3.3(4) . . . . ?
C6 C7 C12 C11 175.4(2) . . . . ?
C8 C7 C12 P1 172.5(2) . . . . ?
C6 C7 C12 P1 -8.8(4) . . . . ?
C13 P1 C12 C11 -55.4(2) . . . . ?
C17 P1 C12 C11 66.6(2) . . . . ?
Au1 P1 C12 C11 -174.18(18) . . . . ?
C13 P1 C12 C7 128.9(2) . . . . ?
C17 P1 C12 C7 -109.1(2) . . . . ?
Au1 P1 C12 C7 10.1(2) . . . . ?
C12 P1 C13 C15 69.8(2) . . . . ?
C17 P1 C13 C15 -45.3(3) . . . . ?
Au1 P1 C13 C15 -165.3(2) . . . . ?
C12 P1 C13 C16 -52.1(2) . . . . ?
C17 P1 C13 C16 -167.14(19) . . . . ?
Au1 P1 C13 C16 72.9(2) . . . . ?
C12 P1 C13 C14 -167.98(18) . . . . ?
C17 P1 C13 C14 77.0(2) . . . . ?
Au1 P1 C13 C14 -43.02(19) . . . . ?
C12 P1 C17 C20 -49.2(2) . . . . ?
C13 P1 C17 C20 68.1(2) . . . . ?
Au1 P1 C17 C20 -173.34(19) . . . . ?
C12 P1 C17 C18 -173.8(2) . . . . ?
C13 P1 C17 C18 -56.5(2) . . . . ?
Au1 P1 C17 C18 62.1(2) . . . . ?
C12 P1 C17 C19 68.8(2) . . . . ?
C13 P1 C17 C19 -173.89(18) . . . . ?
Au1 P1 C17 C19 -55.3(2) . . . . ?
C23 N1 C21 S2 177.1(3) . . . . ?
C22 N1 C21 S2 -1.2(4) . . . . ?
C23 N1 C21 S1 -3.0(4) . . . . ?
C22 N1 C21 S1 178.6(2) . . . . ?
Au1 S1 C21 N1 -166.5(2) . . . . ?
Au1 S1 C21 S2 13.37(19) . . . . ?
C29 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 -1.5(4) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
C25 C24 C29 C30 -173.8(3) . . . . ?
C27 C28 C29 C24 0.9(4) . . . . ?
C27 C28 C29 C30 175.0(3) . . . . ?
C24 C29 C30 C31 87.6(3) . . . . ?
C28 C29 C30 C31 -86.3(3) . . . . ?
C24 C29 C30 C35 -92.4(3) . . . . ?
C28 C29 C30 C35 93.7(3) . . . . ?
C35 C30 C31 C32 1.0(5) . . . . ?
C29 C30 C31 C32 -179.0(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 P2 -176.1(2) . . . . ?
C31 C30 C35 C34 -1.9(4) . . . . ?
C29 C30 C35 C34 178.1(3) . . . . ?
C31 C30 C35 P2 175.1(2) . . . . ?
C29 C30 C35 P2 -4.9(4) . . . . ?
C36 P2 C35 C34 -60.7(3) . . . . ?
C40 P2 C35 C34 59.8(3) . . . . ?
Au2 P2 C35 C34 179.1(2) . . . . ?
C36 P2 C35 C30 122.3(2) . . . . ?
C40 P2 C35 C30 -117.1(2) . . . . ?
Au2 P2 C35 C30 2.2(3) . . . . ?
C35 P2 C36 C39 48.5(3) . . . . ?
C40 P2 C36 C39 -66.5(3) . . . . ?
Au2 P2 C36 C39 173.1(2) . . . . ?
C35 P2 C36 C37 -71.6(3) . . . . ?
C40 P2 C36 C37 173.4(2) . . . . ?
Au2 P2 C36 C37 53.1(3) . . . . ?
C35 P2 C36 C38 172.6(2) . . . . ?
C40 P2 C36 C38 57.6(3) . . . . ?
Au2 P2 C36 C38 -62.8(2) . . . . ?
C35 P2 C40 C43 -73.9(3) . . . . ?
C36 P2 C40 C43 42.0(3) . . . . ?
Au2 P2 C40 C43 162.3(2) . . . . ?
C35 P2 C40 C41 47.6(2) . . . . ?
C36 P2 C40 C41 163.5(2) . . . . ?
Au2 P2 C40 C41 -76.2(2) . . . . ?
C35 P2 C40 C42 163.0(2) . . . . ?
C36 P2 C40 C42 -81.1(3) . . . . ?
Au2 P2 C40 C42 39.2(2) . . . . ?
C46 N2 C44 S4 177.8(2) . . . . ?
C45 N2 C44 S4 -0.8(4) . . . . ?
C46 N2 C44 S3 -2.7(4) . . . . ?
C45 N2 C44 S3 178.8(2) . . . . ?
Au2 S3 C44 N2 164.00(19) . . . . ?
Au2 S3 C44 S4 -16.47(18) . . . . ?
