#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:03:09 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062752.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_7062752
loop_
_publ_author_name
'Bardina, Elena E.'
'Shmelev, Nikita Y.'
'Albrekht, Yana N.'
'Koon, Winnie Ka Yiu'
'Abramov, Pavel A.'
'Mirzaeva, Irina V.'
'Sheven’, Dmitriy G.'
'Makotchenko, Evgeniya V.'
'Fomenko, Iakov S.'
'Lukoyanov, Anton N.'
'Sokolov, Maxim N.'
'Babak, Maria V.'
'Gushchin, Artem L.'
_publ_section_title
;
 Gold(i) complexes with redox active BIAN and MIAN ligands: synthesis,
 structure and electrochemistry
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18251
_journal_page_last               18259
_journal_paper_doi               10.1039/D3NJ03334A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C43.25 H38.5 Au Cl0.5 F3 N O4 P S'
_chemical_formula_weight         970.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-24 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7066(4)
_cell_length_b                   15.2314(10)
_cell_length_c                   34.7368(17)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3274
_cell_measurement_theta_min      2.6745
_cell_volume                     4587.5(4)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38203
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.759
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.366
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.582
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.473
_refine_diff_density_min         -2.443
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         11704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+7.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8885
_reflns_number_total             11704
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d3nj03334a2.cif
_cod_data_source_block           ya_10
_cod_depositor_comments
'Adding full bibliography for 7062751--7062754.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43.25 H38.50 Au Cl0.50 F3 N O4 P S'
_cod_database_code               7062752
_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.
;
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.789
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.4035(5) 0.5578(4) 0.75554(14) 0.0259(12) Uani 1 1 d . . . . .
C2 C 0.5065(6) 0.5986(4) 0.73289(15) 0.0288(12) Uani 1 1 d . . . . .
H2A H 0.545785 0.567402 0.712235 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5510(6) 0.6830(4) 0.74022(16) 0.0358(14) Uani 1 1 d . . . . .
H3A H 0.619648 0.710646 0.724256 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4967(6) 0.7298(5) 0.77117(17) 0.0391(14) Uani 1 1 d . . . . .
H4A H 0.532145 0.787807 0.776815 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3924(6) 0.6913(5) 0.79307(17) 0.0420(16) Uani 1 1 d . . . . .
H5A H 0.353446 0.723084 0.813608 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3441(6) 0.6069(5) 0.78544(17) 0.0397(15) Uani 1 1 d . . . . .
H6A H 0.269877 0.581087 0.800388 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1430(5) 0.4433(4) 0.75376(14) 0.0270(12) Uani 1 1 d . . . . .
C8 C 0.0428(5) 0.4779(4) 0.72400(14) 0.0309(13) Uani 1 1 d . . . . .
H8A H 0.082113 0.501283 0.701528 0.037 Uiso 1 1 calc R U . . .
C9 C -0.1142(5) 0.4778(5) 0.72741(16) 0.0377(15) Uani 1 1 d . . . . .
H9A H -0.182829 0.501908 0.707330 0.045 Uiso 1 1 calc R U . . .
C10 C -0.1716(6) 0.4429(5) 0.75992(17) 0.0431(16) Uani 1 1 d . . . . .
H10A H -0.279638 0.443064 0.761967 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0726(6) 0.4074(5) 0.78975(17) 0.0406(16) Uani 1 1 d . . . . .
H11A H -0.112795 0.383344 0.811986 0.049 Uiso 1 1 calc R U . . .
C12 C 0.0857(6) 0.4076(4) 0.78662(15) 0.0327(14) Uani 1 1 d . . . . .
H12A H 0.154353 0.383672 0.806725 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4418(5) 0.3807(4) 0.78636(15) 0.0300(14) Uani 1 1 d . . . . .
C14 C 0.4410(7) 0.2914(5) 0.78331(18) 0.0440(16) Uani 1 1 d . . . . .
H14A H 0.391439 0.264310 0.760876 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5129(8) 0.2391(6) 0.8130(2) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.511876 0.176834 0.811094 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5849(7) 0.2805(7) 0.8450(2) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.635489 0.245991 0.865148 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5855(8) 0.3698(6) 0.8487(2) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.634939 0.396442 0.871237 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5154(6) 0.4205(5) 0.82014(16) 0.0410(16) Uani 1 1 d . . . . .
H18A H 0.515701 0.482545 0.822740 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3620(7) 0.6979(4) 0.62379(15) 0.0363(14) Uani 1 1 d . . . . .
C20 C 0.5976(5) 0.4655(4) 0.61824(13) 0.0222(11) Uani 1 1 d . . . . .
C21 C 0.5012(5) 0.3822(4) 0.60857(13) 0.0213(11) Uani 1 1 d . . . . .
C22 C 0.5195(5) 0.3603(4) 0.56775(13) 0.0227(10) Uani 1 1 d . . . . .
C23 C 0.4705(6) 0.2934(4) 0.54335(14) 0.0313(13) Uani 1 1 d . . . . .
H23A H 0.409801 0.246558 0.551781 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5135(7) 0.2968(4) 0.50521(15) 0.0360(14) Uani 1 1 d . . . . .
H24A H 0.479391 0.251020 0.487915 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6013(6) 0.3622(4) 0.49183(15) 0.0337(13) Uani 1 1 d . . . . .
H25A H 0.626077 0.360995 0.465765 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6563(5) 0.4322(4) 0.51640(14) 0.0268(11) Uani 1 1 d . . . . .
C27 C 0.6117(5) 0.4287(4) 0.55433(13) 0.0219(11) Uani 1 1 d . . . . .
C28 C 0.6616(5) 0.4923(4) 0.58197(13) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.7558(5) 0.5600(4) 0.57284(15) 0.0286(12) Uani 1 1 d . . . . .
H29A H 0.789995 0.603093 0.591475 0.034 Uiso 1 1 calc R U . . .
C30 C 0.8000(6) 0.5634(4) 0.53483(15) 0.0327(13) Uani 1 1 d . . . . .
H30A H 0.866159 0.609425 0.528110 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7516(6) 0.5033(4) 0.50740(15) 0.0308(13) Uani 1 1 d . . . . .
H31A H 0.782022 0.509117 0.481948 0.037 Uiso 1 1 calc R U . . .
C35 C -0.0007(8) 0.3661(6) 0.62929(19) 0.057(2) Uani 1 1 d . . . . .
H35A H -0.054769 0.421534 0.623289 0.085 Uiso 1 1 calc R U . . .
H35B H -0.075782 0.318139 0.629101 0.085 Uiso 1 1 calc R U . . .
H35C H 0.056103 0.370057 0.654920 0.085 Uiso 1 1 calc R U . . .
C36 C 0.1106(6) 0.3485(4) 0.59943(17) 0.0368(14) Uani 1 1 d . . . . .
H36A H 0.188185 0.397113 0.601102 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0271(8) 0.3505(6) 0.55894(19) 0.057(2) Uani 1 1 d . . . . .
H37A H 0.100921 0.339007 0.539862 0.085 Uiso 1 1 calc R U . . .
H37B H -0.053528 0.305459 0.556835 0.085 Uiso 1 1 calc R U . . .
H37C H -0.019761 0.408442 0.554087 0.085 Uiso 1 1 calc R U . . .
C38 C 0.3508(5) 0.2618(4) 0.62433(13) 0.0222(11) Uani 1 1 d . . . . .
C39 C 0.1977(5) 0.2628(4) 0.60756(15) 0.0282(12) Uani 1 1 d . . . . .
C40 C 0.1283(6) 0.1818(5) 0.59884(16) 0.0386(15) Uani 1 1 d . . . . .
H40A H 0.025109 0.180186 0.587303 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2061(7) 0.1039(4) 0.60662(18) 0.0407(14) Uani 1 1 d . . . . .
H41A H 0.156755 0.049492 0.600199 0.049 Uiso 1 1 calc R U . . .
C42 C 0.3560(7) 0.1049(4) 0.62375(18) 0.0388(14) Uani 1 1 d . . . . .
H42A H 0.408262 0.050999 0.629305 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4309(5) 0.1836(4) 0.63292(15) 0.0285(12) Uani 1 1 d . . . . .
N1 N 0.4269(4) 0.3446(3) 0.63392(10) 0.0189(8) Uani 1 1 d . . . . .
O1 O 0.6216(4) 0.4959(3) 0.65071(9) 0.0293(9) Uani 1 1 d . . . . .
O2 O 0.2220(6) 0.5703(4) 0.65372(13) 0.0635(15) Uani 1 1 d . . . . .
O3 O 0.1018(5) 0.6417(4) 0.59491(16) 0.0626(14) Uani 1 1 d . . . . .
O4 O 0.3204(4) 0.5458(3) 0.59194(10) 0.0305(9) Uani 1 1 d . . . . .
F1 F 0.4998(5) 0.6760(3) 0.64094(14) 0.0784(14) Uani 1 1 d . . . . .
F2 F 0.3026(5) 0.7587(3) 0.64501(13) 0.0734(14) Uani 1 1 d . . . . .
F3 F 0.3938(5) 0.7366(3) 0.59168(11) 0.0664(13) Uani 1 1 d . . . . .
P1 P 0.34718(13) 0.44509(10) 0.74715(3) 0.0234(3) Uani 1 1 d . . . . .
S1 S 0.23489(16) 0.60331(11) 0.61494(4) 0.0331(3) Uani 1 1 d . . . . .
Au1 Au 0.39741(2) 0.39645(2) 0.68876(2) 0.02245(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1437(8) 0.1845(5) 0.4628(2) 0.064(2) Uani 0.25 1 d . . P . .
C32A C 0.607(3) 0.122(2) 0.6876(8) 0.062(7) Uiso 0.3 1 d . . P A 1
H32A H 0.504368 0.110646 0.695765 0.093 Uiso 0.3 1 calc R U P A 1
H32B H 0.672464 0.148480 0.708911 0.093 Uiso 0.3 1 calc R U P A 1
H32C H 0.653416 0.066194 0.680227 0.093 Uiso 0.3 1 calc R U P A 1
C34A C 0.713(3) 0.150(2) 0.6216(9) 0.066(8) Uiso 0.3 1 d . . P A 1
H34A H 0.819266 0.154118 0.633250 0.099 Uiso 0.3 1 calc R U P A 1
H34B H 0.700251 0.187737 0.598560 0.099 Uiso 0.3 1 calc R U P A 1
H34C H 0.688598 0.089450 0.614316 0.099 Uiso 0.3 1 calc R U P A 1
C33A C 0.5947(6) 0.1839(5) 0.65303(16) 0.0385(13) Uiso 0.3 1 d . . P A 1
H33A H 0.623207 0.244701 0.661818 0.046 Uiso 0.3 1 calc R U P A 1
C32B C 0.5857(11) 0.1690(8) 0.6968(3) 0.048(2) Uiso 0.7 1 d . . P A 2
H32D H 0.535422 0.112664 0.700852 0.072 Uiso 0.7 1 calc R U P A 2
H32E H 0.525947 0.216504 0.707246 0.072 Uiso 0.7 1 calc R U P A 2
H32F H 0.690114 0.168541 0.709966 0.072 Uiso 0.7 1 calc R U P A 2
C34B C 0.6995(13) 0.1204(8) 0.6375(3) 0.055(3) Uiso 0.7 1 d . . P A 2
H34D H 0.674452 0.061167 0.646006 0.083 Uiso 0.7 1 calc R U P A 2
H34E H 0.806116 0.134653 0.646975 0.083 Uiso 0.7 1 calc R U P A 2
H34F H 0.688209 0.122962 0.609218 0.083 Uiso 0.7 1 calc R U P A 2
C33B C 0.5947(6) 0.1839(5) 0.65303(16) 0.0385(13) Uiso 0.7 1 d . . P A 2
H33B H 0.638747 0.243723 0.649711 0.046 Uiso 0.7 1 calc R U P A 2
Cl2A Cl -0.131(2) 0.1269(14) 0.4922(6) 0.098(5) Uiso 0.15 1 d . . P B 3
C44A C -0.045(3) 0.1921(19) 0.4584(7) 0.039(5) Uiso 0.15 1 d . . P B 3
H44A H -0.084184 0.173931 0.431958 0.047 Uiso 0.15 1 calc R U P B 3
H44B H -0.074490 0.254183 0.461811 0.047 Uiso 0.15 1 calc R U P B 3
Cl2B Cl -0.153(3) 0.1009(19) 0.4627(9) 0.093(8) Uiso 0.1 1 d . . P B 4
C44B C -0.045(3) 0.1921(19) 0.4584(7) 0.039(5) Uiso 0.1 1 d . . P B 4
H44C H -0.075547 0.217955 0.432683 0.047 Uiso 0.1 1 calc R U P B 4
H44D H -0.073949 0.234852 0.477923 0.047 Uiso 0.1 1 calc R U P B 4
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'
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'
F F 0.0171 0.0103 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.4(6) . . ?
C2 C1 P1 120.9(4) . . ?
C6 C1 P1 120.7(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 P1 117.1(4) . . ?
C12 C7 P1 122.4(4) . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C7 119.6(5) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C14 C13 C18 119.2(6) . . ?
C14 C13 P1 118.8(4) . . ?
C18 C13 P1 122.0(5) . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C17 C16 C15 121.9(7) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0(7) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
F3 C19 F2 106.4(6) . . ?
F3 C19 F1 104.0(5) . . ?
F2 C19 F1 108.0(5) . . ?
F3 C19 S1 112.5(4) . . ?
F2 C19 S1 112.7(4) . . ?
F1 C19 S1 112.7(5) . . ?
O1 C20 C28 129.5(5) . . ?
O1 C20 C21 123.9(4) . . ?
C28 C20 C21 106.3(4) . . ?
N1 C21 C22 131.8(5) . . ?
N1 C21 C20 121.3(4) . . ?
C22 C21 C20 106.9(4) . . ?
C23 C22 C27 119.8(4) . . ?
C23 C22 C21 135.0(5) . . ?
C27 C22 C21 105.2(4) . . ?
C22 C23 C24 117.4(5) . . ?
C22 C23 H23A 121.3 . . ?
C24 C23 H23A 121.3 . . ?
C25 C24 C23 123.5(5) . . ?
C25 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C31 116.9(5) . . ?
C27 C26 C25 115.3(5) . . ?
C31 C26 C25 127.8(5) . . ?
C28 C27 C26 121.3(5) . . ?
C28 C27 C22 115.5(4) . . ?
C26 C27 C22 123.2(5) . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 C20 133.1(5) . . ?
C27 C28 C20 106.0(4) . . ?
C28 C29 C30 117.6(5) . . ?
C28 C29 H29A 121.2 . . ?
C30 C29 H29A 121.2 . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
C30 C31 C26 120.7(5) . . ?
C30 C31 H31A 119.7 . . ?
C26 C31 H31A 119.7 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C39 111.4(5) . . ?
C35 C36 C37 110.4(5) . . ?
C39 C36 C37 112.1(6) . . ?
C35 C36 H36A 107.6 . . ?
C39 C36 H36A 107.6 . . ?
C37 C36 H36A 107.6 . . ?
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 . . ?
C43 C38 C39 122.2(5) . . ?
C43 C38 N1 118.9(4) . . ?
C39 C38 N1 118.9(5) . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 C36 121.3(5) . . ?
C38 C39 C36 121.5(5) . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C43 120.9(6) . . ?
C41 C42 H42A 119.5 . . ?
C43 C42 H42A 119.5 . . ?
C42 C43 C38 118.1(5) . . ?
C42 C43 C33B 120.4(5) . . ?
C38 C43 C33B 121.4(5) . . ?
C42 C43 C33A 120.4(5) . . ?
C38 C43 C33A 121.4(5) . . ?
C21 N1 C38 118.8(4) . . ?
C21 N1 Au1 124.7(4) . . ?
C38 N1 Au1 116.4(3) . . ?
C1 P1 C7 104.5(3) . . ?
C1 P1 C13 107.2(3) . . ?
C7 P1 C13 106.3(2) . . ?
C1 P1 Au1 112.89(16) . . ?
C7 P1 Au1 112.58(17) . . ?
C13 P1 Au1 112.86(19) . . ?
O3 S1 O4 114.7(3) . . ?
O3 S1 O2 117.9(3) . . ?
O4 S1 O2 113.1(3) . . ?
O3 S1 C19 102.3(3) . . ?
O4 S1 C19 103.7(3) . . ?
O2 S1 C19 102.4(3) . . ?
N1 Au1 P1 175.08(11) . . ?
C33A C32A H32A 109.5 . . ?
C33A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C33A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32A C33A C43 110.8(11) . . ?
C32A C33A C34A 109.0(17) . . ?
C43 C33A C34A 107.9(11) . . ?
C32A C33A H33A 109.7 . . ?
C43 C33A H33A 109.7 . . ?
C34A C33A H33A 109.7 . . ?
C33B C32B H32D 109.5 . . ?
C33B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C33B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C34B C33B C43 114.6(6) . . ?
C34B C33B C32B 110.7(8) . . ?
C43 C33B C32B 108.7(5) . . ?
C34B C33B H33B 107.5 . . ?
C43 C33B H33B 107.5 . . ?
C32B C33B H33B 107.5 . . ?
Cl1 C44A Cl2A 112.5(15) . . ?
Cl1 C44A H44A 109.1 . . ?
Cl2A C44A H44A 109.1 . . ?
Cl1 C44A H44B 109.1 . . ?
Cl2A C44A H44B 109.1 . . ?
H44A C44A H44B 107.8 . . ?
Cl1 C44B Cl2B 119.5(19) . . ?
Cl1 C44B H44C 107.4 . . ?
Cl2B C44B H44C 107.4 . . ?
Cl1 C44B H44D 107.4 . . ?
Cl2B C44B H44D 107.4 . . ?
H44C C44B H44D 107.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(7) . ?
C1 C6 1.416(8) . ?
C1 P1 1.802(6) . ?
C2 C3 1.360(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.408(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C12 1.396(7) . ?
C7 P1 1.814(4) . ?
C8 C9 1.382(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.364(9) . ?
C13 C18 1.421(8) . ?
C13 P1 1.814(5) . ?
C14 C15 1.405(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.365(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.357(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 F3 1.313(7) . ?
C19 F2 1.319(7) . ?
C19 F1 1.332(7) . ?
C19 S1 1.825(7) . ?
C20 O1 1.219(6) . ?
C20 C28 1.480(6) . ?
C20 C21 1.541(7) . ?
C21 N1 1.275(6) . ?
C21 C22 1.480(6) . ?
C22 C23 1.368(8) . ?
C22 C27 1.420(7) . ?
C23 C24 1.410(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.363(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.421(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.408(6) . ?
C26 C31 1.416(8) . ?
C27 C28 1.404(7) . ?
C28 C29 1.373(7) . ?
C29 C30 1.409(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.360(8) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C35 C36 1.507(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C39 1.524(8) . ?
C36 C37 1.524(8) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.399(7) . ?
C38 C39 1.405(6) . ?
C38 N1 1.449(7) . ?
C39 C40 1.395(8) . ?
C40 C41 1.381(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(9) . ?
C42 H42A 0.9500 . ?
C43 C33B 1.530(7) . ?
C43 C33A 1.530(7) . ?
N1 Au1 2.099(4) . ?
O2 S1 1.452(5) . ?
O3 S1 1.422(5) . ?
O4 S1 1.438(4) . ?
P1 Au1 2.2397(12) . ?
Cl1 C44B 1.64(2) . ?
Cl1 C44A 1.64(2) . ?
C32A C33A 1.52(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C34A C33A 1.65(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C33A H33A 1.0000 . ?
C32B C33B 1.545(11) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B C33B 1.465(12) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C33B H33B 1.0000 . ?
Cl2A C44A 1.76(3) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
Cl2B C44B 1.69(4) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
