#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:01:27 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704335.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_7704335
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         'C29 H45 Au N P S2'
_chemical_formula_sum            'C29 H45 Au N P S2'
_chemical_formula_weight         699.71
_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
_atom_sites_solution_primary     Dual-space
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.6920(10)
_cell_angle_beta                 104.5720(10)
_cell_angle_gamma                96.8720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5931(2)
_cell_length_b                   11.3803(3)
_cell_length_c                   15.1080(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.81
_cell_volume                     1486.02(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    5.162
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0174
_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)+(0.0088P)²+1.1147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7020
_reflns_number_total             7320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01411g2.cif
_cod_data_source_block           J549
_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_database_code               7704335
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_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 0.28415(2) 0.53879(2) 0.28412(2) 0.01248(3) Uani 1 1 d . . . . .
S1 S 0.14835(6) 0.43272(5) 0.35631(4) 0.01651(10) Uani 1 1 d . . . . .
S2 S 0.05049(7) 0.31150(6) 0.14086(4) 0.02500(12) Uani 1 1 d . . . . .
P1 P 0.41208(5) 0.66372(5) 0.22680(4) 0.01230(10) Uani 1 1 d . . . . .
N1 N -0.0791(2) 0.23779(17) 0.25835(13) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.6087(2) 0.4638(2) 0.39150(15) 0.0189(4) Uani 1 1 d . . . . .
H1 H 0.675456 0.536874 0.439764 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5443(2) 0.3709(2) 0.41959(17) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.566118 0.381139 0.486744 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4480(3) 0.2633(2) 0.34958(17) 0.0228(5) Uani 1 1 d . . . . .
H3 H 0.403089 0.199891 0.368538 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4178(3) 0.2488(2) 0.25156(17) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.352734 0.174748 0.203369 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4817(2) 0.3414(2) 0.22365(16) 0.0208(4) Uani 1 1 d . . . . .
H5 H 0.460716 0.330156 0.156347 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5765(2) 0.45128(19) 0.29324(15) 0.0154(4) Uani 1 1 d . . . . .
C7 C 0.6575(2) 0.54694(18) 0.26465(14) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.8063(2) 0.5439(2) 0.27415(16) 0.0203(4) Uani 1 1 d . . . . .
H8 H 0.847246 0.483733 0.298510 0.024 Uiso 1 1 calc R U . . .
C9 C 0.8949(2) 0.6248(2) 0.24941(16) 0.0218(4) Uani 1 1 d . . . . .
H9 H 0.995478 0.620924 0.257381 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8362(2) 0.7122(2) 0.21276(16) 0.0193(4) Uani 1 1 d . . . . .
H10 H 0.895736 0.767556 0.194251 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6899(2) 0.71790(19) 0.20341(15) 0.0172(4) Uani 1 1 d . . . . .
H11 H 0.650488 0.778041 0.178342 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5983(2) 0.63786(18) 0.22973(14) 0.0135(4) Uani 1 1 d . . . . .
C13 C 0.4419(2) 0.83281(19) 0.30882(17) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.2972(14) 0.8556(19) 0.3320(10) 0.0245(19) Uani 0.571(7) 1 d D U P A 1
H14A H 0.218152 0.837465 0.271091 0.037 Uiso 0.571(7) 1 calc R U P A 1
H14B H 0.311207 0.943799 0.373412 0.037 Uiso 0.571(7) 1 calc R U P A 1
H14C H 0.270455 0.799982 0.366238 0.037 Uiso 0.571(7) 1 calc R U P A 1
C15 C 0.4790(7) 0.9326(4) 0.2597(4) 0.0281(10) Uani 0.571(7) 1 d D U P A 1
H15A H 0.568038 0.921032 0.240412 0.042 Uiso 0.571(7) 1 calc R U P A 1
H15B H 0.495656 1.018116 0.306475 0.042 Uiso 0.571(7) 1 calc R U P A 1
H15C H 0.396360 0.920180 0.201999 0.042 Uiso 0.571(7) 1 calc R U P A 1
C16 C 0.5611(7) 0.8515(6) 0.3968(4) 0.0296(11) Uani 0.571(7) 1 d D U P A 1
H16A H 0.538813 0.785909 0.423811 0.044 Uiso 0.571(7) 1 calc R U P A 1
H16B H 0.571089 0.934711 0.445011 0.044 Uiso 0.571(7) 1 calc R U P A 1
H16C H 0.653523 0.846456 0.380725 0.044 Uiso 0.571(7) 1 calc R U P A 1
C14A C 0.2951(19) 0.865(3) 0.3115(14) 0.023(2) Uani 0.429(7) 1 d D U P A 2
H14D H 0.250434 0.884163 0.253214 0.034 Uiso 0.429(7) 1 calc R U P A 2
H14E H 0.308801 0.937910 0.369893 0.034 Uiso 0.429(7) 1 calc R U P A 2
H14F H 0.230214 0.792335 0.313056 0.034 Uiso 0.429(7) 1 calc R U P A 2
C15A C 0.5448(9) 0.9376(6) 0.3008(6) 0.0294(11) Uani 0.429(7) 1 d D U P A 2
H15D H 0.516959 0.936074 0.233422 0.044 Uiso 0.429(7) 1 calc R U P A 2
H15E H 0.646136 0.925654 0.319572 0.044 Uiso 0.429(7) 1 calc R U P A 2
H15F H 0.538027 1.018999 0.344310 0.044 Uiso 0.429(7) 1 calc R U P A 2
C16A C 0.5224(9) 0.8279(7) 0.4178(5) 0.0265(14) Uani 0.429(7) 1 d D U P A 2
H16D H 0.453409 0.775171 0.435507 0.040 Uiso 0.429(7) 1 calc R U P A 2
H16E H 0.551300 0.913565 0.466118 0.040 Uiso 0.429(7) 1 calc R U P A 2
H16F H 0.610110 0.792089 0.416491 0.040 Uiso 0.429(7) 1 calc R U P A 2
C17 C 0.3084(2) 0.6321(2) 0.09562(16) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.1492(2) 0.6445(2) 0.08848(17) 0.0275(5) Uani 1 1 d . . . . .
H18A H 0.090416 0.616850 0.019701 0.041 Uiso 1 1 calc R U . . .
H18B H 0.147361 0.732885 0.120945 0.041 Uiso 1 1 calc R U . . .
H18C H 0.107776 0.591867 0.120215 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3068(3) 0.4936(3) 0.04195(16) 0.0331(6) Uani 1 1 d . . . . .
H19A H 0.251961 0.470015 -0.027241 0.050 Uiso 1 1 calc R U . . .
H19B H 0.259245 0.439721 0.070362 0.050 Uiso 1 1 calc R U . . .
H19C H 0.408235 0.482658 0.048426 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3728(3) 0.7105(4) 0.0437(2) 0.0556(10) Uani 1 1 d . . . . .
H20A H 0.311943 0.682324 -0.024703 0.083 Uiso 1 1 calc R U . . .
H20B H 0.473508 0.699766 0.046744 0.083 Uiso 1 1 calc R U . . .
H20C H 0.374129 0.799768 0.075572 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0292(2) 0.3176(2) 0.24998(15) 0.0180(4) Uani 1 1 d . . . . .
C22 C -0.1886(3) 0.1440(2) 0.17024(17) 0.0257(5) Uani 1 1 d . . . . .
H22A H -0.190668 0.173051 0.114530 0.031 Uiso 1 1 calc R U . . .
H22B H -0.287058 0.142038 0.179865 0.031 Uiso 1 1 calc R U . . .
C23 C -0.1627(3) 0.0095(2) 0.14284(19) 0.0325(6) Uani 1 1 d . . . . .
H23 H -0.179612 -0.025666 0.193314 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0084(3) 0.0002(3) 0.1366(2) 0.0402(7) Uani 1 1 d . . . . .
H24A H -0.000129 -0.088405 0.118279 0.060 Uiso 1 1 calc R U . . .
H24B H 0.064076 0.048847 0.200143 0.060 Uiso 1 1 calc R U . . .
H24C H 0.010284 0.034208 0.087377 0.060 Uiso 1 1 calc R U . . .
C25 C -0.2794(4) -0.0694(3) 0.0444(2) 0.0505(8) Uani 1 1 d . . . . .
H25A H -0.265068 -0.035952 -0.006012 0.076 Uiso 1 1 calc R U . . .
H25B H -0.378135 -0.064927 0.050375 0.076 Uiso 1 1 calc R U . . .
H25C H -0.268991 -0.157505 0.026320 0.076 Uiso 1 1 calc R U . . .
C26 C -0.1145(2) 0.2550(2) 0.35030(16) 0.0220(4) Uani 1 1 d . . . . .
H26A H -0.221205 0.253676 0.337442 0.026 Uiso 1 1 calc R U . . .
H26B H -0.060779 0.339756 0.397242 0.026 Uiso 1 1 calc R U . . .
C27 C -0.0782(3) 0.1581(2) 0.39844(17) 0.0264(5) Uani 1 1 d . . . . .
H27 H -0.130679 0.072183 0.350682 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0857(3) 0.1606(3) 0.4291(2) 0.0399(6) Uani 1 1 d . . . . .
H28A H 0.123290 0.154360 0.373601 0.060 Uiso 1 1 calc R U . . .
H28B H 0.102390 0.089221 0.450878 0.060 Uiso 1 1 calc R U . . .
H28C H 0.137281 0.239803 0.482636 0.060 Uiso 1 1 calc R U . . .
C29 C -0.1370(3) 0.1838(3) 0.48639(19) 0.0363(6) Uani 1 1 d . . . . .
H29A H -0.243951 0.176355 0.464323 0.055 Uiso 1 1 calc R U . . .
H29B H -0.089937 0.269256 0.532589 0.055 Uiso 1 1 calc R U . . .
H29C H -0.114783 0.122311 0.518473 0.055 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'
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 172.967(18) . . ?
C21 S1 Au1 98.18(7) . . ?
C12 P1 C17 106.62(9) . . ?
C12 P1 C13 104.65(9) . . ?
C17 P1 C13 114.02(10) . . ?
C12 P1 Au1 114.91(7) . . ?
C17 P1 Au1 108.63(7) . . ?
C13 P1 Au1 108.16(7) . . ?
C21 N1 C26 123.06(18) . . ?
C21 N1 C22 120.20(18) . . ?
C26 N1 C22 115.52(18) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.44(19) . . ?
C5 C6 C7 121.55(19) . . ?
C1 C6 C7 119.59(18) . . ?
C8 C7 C12 118.39(18) . . ?
C8 C7 C6 115.46(18) . . ?
C12 C7 C6 126.16(18) . . ?
C9 C8 C7 122.32(19) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 122.16(19) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 118.27(18) . . ?
C11 C12 P1 118.85(15) . . ?
C7 C12 P1 122.70(15) . . ?
C14A C13 C15A 112.3(9) . . ?
C16 C13 C14 111.6(5) . . ?
C16 C13 C15 110.7(3) . . ?
C14 C13 C15 105.0(6) . . ?
C14A C13 C16A 106.1(6) . . ?
C15A C13 C16A 103.7(4) . . ?
C16 C13 P1 107.0(3) . . ?
C14A C13 P1 109.2(10) . . ?
C15A C13 P1 121.4(3) . . ?
C14 C13 P1 109.0(7) . . ?
C15 C13 P1 113.6(2) . . ?
C16A C13 P1 102.5(3) . . ?
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 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C20 C17 C18 110.0(2) . . ?
C20 C17 C19 107.2(2) . . ?
C18 C17 C19 108.11(19) . . ?
C20 C17 P1 117.27(17) . . ?
C18 C17 P1 108.61(15) . . ?
C19 C17 P1 105.13(15) . . ?
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 122.58(16) . . ?
N1 C21 S1 118.08(16) . . ?
S2 C21 S1 119.33(12) . . ?
N1 C22 C23 115.9(2) . . ?
N1 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
N1 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 114.0(2) . . ?
C24 C23 C25 110.5(2) . . ?
C22 C23 C25 107.4(2) . . ?
C24 C23 H23 108.2 . . ?
C22 C23 H23 108.2 . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 116.06(19) . . ?
N1 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N1 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 112.4(2) . . ?
C28 C27 C29 110.9(2) . . ?
C26 C27 C29 108.2(2) . . ?
C28 C27 H27 108.4 . . ?
C26 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 2.2677(5) . ?
Au1 S1 2.3415(5) . ?
S1 C21 1.744(2) . ?
S2 C21 1.693(2) . ?
P1 C12 1.837(2) . ?
P1 C17 1.880(2) . ?
P1 C13 1.887(2) . ?
N1 C21 1.353(3) . ?
N1 C26 1.474(3) . ?
N1 C22 1.476(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.396(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.492(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C13 C16 1.457(6) . ?
C13 C14A 1.503(19) . ?
C13 C15A 1.508(7) . ?
C13 C14 1.548(14) . ?
C13 C15 1.585(5) . ?
C13 C16A 1.655(8) . ?
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 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C20 1.527(3) . ?
C17 C18 1.530(3) . ?
C17 C19 1.534(3) . ?
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 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(4) . ?
C23 C25 1.543(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(4) . ?
C27 C29 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 0.8(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 174.3(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C7 -174.56(19) . . . . ?
C5 C6 C7 C8 -101.6(2) . . . . ?
C1 C6 C7 C8 70.8(2) . . . . ?
C5 C6 C7 C12 78.4(3) . . . . ?
C1 C6 C7 C12 -109.2(2) . . . . ?
C12 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 -1.5(3) . . . . ?
C10 C11 C12 P1 173.64(16) . . . . ?
C8 C7 C12 C11 2.0(3) . . . . ?
C6 C7 C12 C11 -178.02(19) . . . . ?
C8 C7 C12 P1 -172.99(15) . . . . ?
C6 C7 C12 P1 7.0(3) . . . . ?
C17 P1 C12 C11 64.88(18) . . . . ?
C13 P1 C12 C11 -56.26(18) . . . . ?
Au1 P1 C12 C11 -174.72(14) . . . . ?
C17 P1 C12 C7 -120.21(17) . . . . ?
C13 P1 C12 C7 118.65(17) . . . . ?
Au1 P1 C12 C7 0.19(18) . . . . ?
C12 P1 C13 C16 -45.5(3) . . . . ?
C17 P1 C13 C16 -161.6(3) . . . . ?
Au1 P1 C13 C16 77.5(3) . . . . ?
C12 P1 C13 C14A 179.8(6) . . . . ?
C17 P1 C13 C14A 63.7(6) . . . . ?
Au1 P1 C13 C14A -57.3(6) . . . . ?
C12 P1 C13 C15A 46.8(4) . . . . ?
C17 P1 C13 C15A -69.3(4) . . . . ?
Au1 P1 C13 C15A 169.7(4) . . . . ?
C12 P1 C13 C14 -166.3(5) . . . . ?
C17 P1 C13 C14 77.6(5) . . . . ?
Au1 P1 C13 C14 -43.4(5) . . . . ?
C12 P1 C13 C15 77.0(3) . . . . ?
C17 P1 C13 C15 -39.1(3) . . . . ?
Au1 P1 C13 C15 -160.1(3) . . . . ?
C12 P1 C13 C16A -68.1(3) . . . . ?
C17 P1 C13 C16A 175.8(3) . . . . ?
Au1 P1 C13 C16A 54.9(3) . . . . ?
C12 P1 C17 C20 -57.9(2) . . . . ?
C13 P1 C17 C20 57.0(2) . . . . ?
Au1 P1 C17 C20 177.7(2) . . . . ?
C12 P1 C17 C18 176.58(15) . . . . ?
C13 P1 C17 C18 -68.47(18) . . . . ?
Au1 P1 C17 C18 52.22(17) . . . . ?
C12 P1 C17 C19 61.05(17) . . . . ?
C13 P1 C17 C19 176.01(15) . . . . ?
Au1 P1 C17 C19 -63.30(16) . . . . ?
C26 N1 C21 S2 -169.48(16) . . . . ?
C22 N1 C21 S2 -2.7(3) . . . . ?
C26 N1 C21 S1 9.3(3) . . . . ?
C22 N1 C21 S1 176.11(16) . . . . ?
Au1 S1 C21 N1 -175.49(15) . . . . ?
Au1 S1 C21 S2 3.33(13) . . . . ?
C21 N1 C22 C23 100.5(2) . . . . ?
C26 N1 C22 C23 -91.7(2) . . . . ?
N1 C22 C23 C24 -51.8(3) . . . . ?
N1 C22 C23 C25 -174.6(2) . . . . ?
C21 N1 C26 C27 -111.3(2) . . . . ?
C22 N1 C26 C27 81.4(2) . . . . ?
N1 C26 C27 C28 63.0(3) . . . . ?
N1 C26 C27 C29 -174.3(2) . . . . ?
