#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:30:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131550.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_7131550
loop_
_publ_author_name
'Eltester, M. Alexander'
'Gildenast, Hans'
'Rabatinová, Kristína'
'Pütz, Christopher'
'Cremer, Christopher'
'Lanzerath, Patrick'
'Schroers, Julian P.'
'Tauchert, Michael E.'
_publ_section_title
;
 Au → M bonds promote catalytic alkyne hydrofunctionalisation.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5459
_journal_page_last               5462
_journal_paper_doi               10.1039/d3cc01008b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
;
C42 H36 Au Cl N4 P2 Zn, 2(C2 F6 N O4 S2), 2 (C4 H8 O)
;
_chemical_formula_sum            'C54 H52 Au Cl F12 N6 O10 P2 S4 Zn'
_chemical_formula_weight         1660.98
_chemical_name_common            7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1687(15)
_cell_length_b                   16.198(2)
_cell_length_c                   34.695(5)
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.29
_cell_volume                     6276.7(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            74553
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.330
_diffrn_reflns_theta_min         1.174
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.409
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0552
_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)+(0.0540P)²+0.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7111
_reflns_number_total             9268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01008b3.cif
_cod_data_source_block           x22_06
_cod_depositor_comments
'Adding full bibliography for 7131547--7131553.cif.'
_cod_original_cell_volume        6276.7(14)
_cod_database_code               7131550
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.751
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.51203(2) 0.750000 0.65692(2) 0.01408(8) Uani 1 2 d S T P . .
Zn1 Zn 0.34431(6) 0.750000 0.60461(2) 0.01374(15) Uani 1 2 d S T P . .
Cl1 Cl 0.65096(15) 0.750000 0.71332(4) 0.0232(3) Uani 1 2 d S T P . .
P1 P 0.49244(11) 0.60839(7) 0.64951(3) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.2308(5) 0.750000 0.55216(13) 0.0166(11) Uani 1 2 d S T P A .
C2 C 0.7357(4) 0.5796(3) 0.64997(13) 0.0237(10) Uani 1 1 d . . . . .
H2 H 0.741259 0.632748 0.638514 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3688(4) 0.5690(2) 0.67769(12) 0.0175(9) Uani 1 1 d . . . . .
C6 C 0.6156(5) 0.4703(2) 0.67751(13) 0.0237(10) Uani 1 1 d . . . . .
H6 H 0.539823 0.448935 0.684887 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7186(5) 0.4249(3) 0.68365(14) 0.0306(12) Uani 1 1 d . . . . .
H5 H 0.712951 0.371513 0.694856 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8284(5) 0.4556(3) 0.67383(14) 0.0335(12) Uani 1 1 d . . . . .
H4 H 0.898328 0.424060 0.678867 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8385(5) 0.5336(3) 0.65634(14) 0.0317(12) Uani 1 1 d . . . . .
H3 H 0.914691 0.554461 0.648997 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2858(5) 0.5141(3) 0.66247(13) 0.0273(11) Uani 1 1 d . . . . .
H8 H 0.295112 0.493370 0.637032 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3549(5) 0.5978(3) 0.71538(12) 0.0265(11) Uani 1 1 d . . . . .
H12 H 0.412225 0.634649 0.725986 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2578(5) 0.5728(3) 0.73739(14) 0.0315(12) Uani 1 1 d . . . . .
H11 H 0.248547 0.592172 0.763065 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1751(5) 0.5197(3) 0.72166(14) 0.0344(13) Uani 1 1 d . . . . .
H10 H 0.107528 0.503387 0.736447 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1888(5) 0.4899(3) 0.68500(15) 0.0373(13) Uani 1 1 d . . . . .
H9 H 0.131581 0.452418 0.674824 0.045 Uiso 1 1 calc R U . . .
C1 C 0.6244(4) 0.5481(2) 0.66034(11) 0.0168(9) Uani 1 1 d . . . . .
C18 C 0.2917(9) 0.6872(5) 0.5247(2) 0.0162(15) Uani 0.5 1 d . U P A -1
H18A H 0.230093 0.665034 0.507005 0.019 Uiso 0.5 1 calc R U P A -1
H18B H 0.351241 0.717122 0.508882 0.019 Uiso 0.5 1 calc R U P A -1
C19 C 0.2212(9) 0.8281(5) 0.5367(2) 0.0174(15) Uani 0.5 1 d . U P A -1
H19A H 0.144798 0.853313 0.545153 0.021 Uiso 0.5 1 calc R U P A -1
H19B H 0.220070 0.824301 0.508268 0.021 Uiso 0.5 1 calc R U P A -1
C20 C 0.1150(8) 0.7107(5) 0.5651(2) 0.0187(15) Uani 0.5 1 d . U P A -1
H20A H 0.049162 0.729815 0.548194 0.022 Uiso 0.5 1 calc R U P A -1
H20B H 0.121417 0.649991 0.562308 0.022 Uiso 0.5 1 calc R U P A -1
N2A N 0.1824(3) 0.7433(5) 0.63047(11) 0.0184(11) Uani 0.5 1 d G U P A -1
C21 C 0.0859(4) 0.7312(4) 0.60580(9) 0.0185(13) Uani 0.5 1 d G U P A -1
C22 C -0.0302(4) 0.7321(4) 0.62021(12) 0.0213(15) Uani 0.5 1 d G U P A -1
H22 H -0.096101 0.723829 0.603350 0.026 Uiso 0.5 1 calc R U P A -1
C23 C -0.0498(3) 0.7452(6) 0.65930(12) 0.0229(12) Uani 0.5 1 d G U P A -1
H23 H -0.129182 0.745840 0.669151 0.028 Uiso 0.5 1 calc R U P A -1
C24 C 0.0466(4) 0.7573(7) 0.68397(9) 0.0204(14) Uani 0.5 1 d G U P A -1
H24 H 0.033206 0.766270 0.710686 0.024 Uiso 0.5 1 calc R U P A -1
C25 C 0.1627(3) 0.7564(7) 0.66956(10) 0.0192(13) Uani 0.5 1 d G U P A -1
H25 H 0.228676 0.764691 0.686421 0.023 Uiso 0.5 1 calc R U P A -1
N5A N 0.3880(10) 0.6365(6) 0.5806(3) 0.0133(17) Uani 0.5 1 d G U P A -1
C13A C 0.4486(10) 0.5776(7) 0.6023(2) 0.0150(19) Uiso 0.5 1 d G U P A -1
C14A C 0.4726(9) 0.5004(7) 0.5867(3) 0.016(2) Uani 0.5 1 d G U P A -1
H14A H 0.514023 0.460179 0.601532 0.020 Uiso 0.5 1 calc R U P A -1
C15A C 0.4361(10) 0.4819(5) 0.5494(3) 0.018(2) Uani 0.5 1 d G U P A -1
H15A H 0.452513 0.429067 0.538717 0.021 Uiso 0.5 1 calc R U P A -1
C16A C 0.3755(9) 0.5407(7) 0.5277(2) 0.0169(18) Uani 0.5 1 d G U P A -1
H16A H 0.350556 0.528056 0.502168 0.020 Uiso 0.5 1 calc R U P A -1
C17A C 0.3515(8) 0.6180(6) 0.5433(2) 0.0163(16) Uani 0.5 1 d G U P A -1
N5B N 0.3777(10) 0.8655(6) 0.5846(3) 0.0140(17) Uani 0.5 1 d G U P A -1
C13B C 0.4602(9) 0.9203(7) 0.6002(2) 0.0140(18) Uani 0.5 1 d G U P A -1
C14B C 0.4895(8) 0.9922(6) 0.5805(3) 0.0122(18) Uani 0.5 1 d G U P A -1
H14B H 0.545964 1.029688 0.591194 0.015 Uiso 0.5 1 calc R U P A -1
C15B C 0.4363(9) 1.0094(5) 0.5452(3) 0.0123(18) Uani 0.5 1 d G U P A -1
H15B H 0.456392 1.058569 0.531734 0.015 Uiso 0.5 1 calc R U P A -1
C16B C 0.3538(8) 0.9546(6) 0.5295(2) 0.0137(18) Uani 0.5 1 d G U P A -1
H16B H 0.317436 0.966319 0.505409 0.016 Uiso 0.5 1 calc R U P A -1
C17B C 0.3245(8) 0.8826(6) 0.5492(3) 0.0128(15) Uani 0.5 1 d G U P A -1
C29 C 0.2762(9) 0.7878(5) 0.4096(3) 0.034(3) Uani 0.5 1 d D . P B -1
F1 F 0.2588(5) 0.8684(3) 0.40454(17) 0.0417(16) Uani 0.5 1 d D . P B -1
F2 F 0.1928(4) 0.7631(9) 0.43469(15) 0.033(3) Uani 0.5 1 d D . P B -1
F3 F 0.2597(5) 0.7461(17) 0.37701(15) 0.048(2) Uani 0.5 1 d D . P B -1
S1 S 0.4241(2) 0.76909(11) 0.42959(6) 0.0168(5) Uani 0.5 1 d D . P B -1
O1 O 0.4313(6) 0.6827(4) 0.4344(2) 0.0246(16) Uani 0.5 1 d D . P B -1
O2 O 0.4256(6) 0.8191(4) 0.46315(19) 0.0276(16) Uani 0.5 1 d D . P B -1
N6 N 0.5074(7) 0.8101(5) 0.3983(2) 0.0261(19) Uani 0.5 1 d . . P B -1
S2 S 0.5714(2) 0.7636(2) 0.36436(6) 0.0218(10) Uani 0.5 1 d D . P B -1
O3 O 0.5303(8) 0.6820(4) 0.3565(3) 0.041(2) Uani 0.5 1 d D . P B -1
O4 O 0.5899(9) 0.8193(4) 0.3330(2) 0.044(2) Uani 0.5 1 d D . P B -1
C28 C 0.7194(9) 0.7533(9) 0.3844(2) 0.041(3) Uani 0.5 1 d D . P B -1
F4 F 0.7674(7) 0.6799(6) 0.3914(3) 0.078(3) Uani 0.5 1 d D . P B -1
F5 F 0.7167(8) 0.7929(5) 0.4177(2) 0.076(3) Uani 0.5 1 d D . P B -1
F6 F 0.7908(6) 0.7943(5) 0.3600(2) 0.068(2) Uani 0.5 1 d D . P B -1
C26 C 0.9444(14) 0.9212(10) 0.4343(4) 0.025(4) Uani 0.5 1 d . . P C -1
F7 F 0.8436(6) 0.9535(4) 0.4209(2) 0.054(2) Uani 0.5 1 d . . P C -1
F8 F 1.0058(8) 0.8944(5) 0.4034(3) 0.039(2) Uani 0.5 1 d . . P C -1
F9 F 0.9192(8) 0.8574(5) 0.4559(2) 0.047(2) Uani 0.5 1 d . . P C -1
S3 S 1.0307(4) 0.9990(2) 0.45984(11) 0.0214(7) Uani 0.5 1 d . . P C -1
O5 O 1.1311(7) 0.9544(4) 0.47498(19) 0.0274(16) Uani 0.5 1 d . . P C -1
O6 O 1.0519(7) 1.0614(4) 0.4316(2) 0.0335(17) Uani 0.5 1 d . . P C -1
N4 N 0.9372(7) 1.0333(5) 0.4896(2) 0.0255(18) Uani 0.5 1 d . . P C -1
S4 S 0.9231(4) 1.0030(2) 0.53307(11) 0.0233(8) Uani 0.5 1 d . . P C -1
O7 O 0.9676(6) 0.9215(4) 0.5414(2) 0.0288(16) Uani 0.5 1 d . . P C -1
O8 O 0.8062(7) 1.0254(4) 0.5463(2) 0.0329(17) Uani 0.5 1 d . . P C -1
C27 C 1.0227(12) 1.0719(9) 0.5590(4) 0.032(5) Uani 0.5 1 d D . P C -1
F10 F 1.1358(5) 1.0603(4) 0.54885(19) 0.0357(14) Uani 0.5 1 d D . P C -1
F11 F 1.0168(9) 1.0593(7) 0.5970(2) 0.057(3) Uani 0.5 1 d D . P C -1
F12 F 0.9988(7) 1.1510(4) 0.5523(2) 0.049(2) Uani 0.5 1 d D . P C -1
O9 O 0.6830(8) 0.7698(4) 0.5739(2) 0.046(3) Uani 0.5 1 d D . P D -1
C30 C 0.7014(15) 0.6901(6) 0.5578(3) 0.039(4) Uani 0.5 1 d D . P D -1
H30A H 0.641433 0.650580 0.567825 0.046 Uiso 0.5 1 calc R U P D -1
H30B H 0.782418 0.669393 0.564194 0.046 Uiso 0.5 1 calc R U P D -1
C31 C 0.6880(14) 0.7000(9) 0.5149(3) 0.037(4) Uani 0.5 1 d D . P D -1
H31A H 0.603608 0.693245 0.506799 0.044 Uiso 0.5 1 calc R U P D -1
H31B H 0.738653 0.660103 0.500737 0.044 Uiso 0.5 1 calc R U P D -1
C32 C 0.7305(15) 0.7873(8) 0.5090(3) 0.036(4) Uani 0.5 1 d D . P D -1
H32A H 0.819055 0.790394 0.508600 0.043 Uiso 0.5 1 calc R U P D -1
H32B H 0.698395 0.810990 0.484859 0.043 Uiso 0.5 1 calc R U P D -1
C33 C 0.6802(14) 0.8302(7) 0.5437(3) 0.040(4) Uani 0.5 1 d D . P D -1
H33A H 0.729549 0.878839 0.550550 0.048 Uiso 0.5 1 calc R U P D -1
H33B H 0.597143 0.848764 0.538732 0.048 Uiso 0.5 1 calc R U P D -1
O10A O 0.9095(11) 0.3229(8) 0.7540(4) 0.054(2) Uiso 0.305(4) 1 d D U P E -1
C34A C 0.8951(12) 0.2469(11) 0.7332(5) 0.054(2) Uiso 0.305(4) 1 d D U P E -1
H34A H 0.852057 0.256397 0.708603 0.065 Uiso 0.305(4) 1 calc R U P E -1
H34B H 0.849766 0.206222 0.748661 0.065 Uiso 0.305(4) 1 calc R U P E -1
C35A C 1.0209(15) 0.2167(9) 0.7257(6) 0.054(2) Uiso 0.305(4) 1 d D U P E -1
H35A H 1.040952 0.169802 0.742757 0.065 Uiso 0.305(4) 1 calc R U P E -1
H35B H 1.030306 0.199078 0.698517 0.065 Uiso 0.305(4) 1 calc R U P E -1
C36A C 1.0990(12) 0.2900(10) 0.7343(6) 0.054(2) Uiso 0.305(4) 1 d D U P E -1
H36A H 1.145437 0.280814 0.758206 0.065 Uiso 0.305(4) 1 calc R U P E -1
H36B H 1.155520 0.300196 0.712818 0.065 Uiso 0.305(4) 1 calc R U P E -1
C37A C 1.0158(14) 0.3605(8) 0.7389(6) 0.054(2) Uiso 0.305(4) 1 d D U P E -1
H37A H 1.048443 0.401787 0.757144 0.065 Uiso 0.305(4) 1 calc R U P E -1
H37B H 0.999877 0.387625 0.713880 0.065 Uiso 0.305(4) 1 calc R U P E -1
O10B O 0.9859(14) 0.2385(17) 0.6881(4) 0.054(2) Uiso 0.195(4) 1 d D U P E -2
C35B C 0.908(2) 0.272(2) 0.7492(5) 0.054(2) Uiso 0.195(4) 1 d D U P E -2
H35C H 0.874520 0.225781 0.764099 0.065 Uiso 0.195(4) 1 calc R U P E -2
H35D H 0.876658 0.324788 0.759634 0.065 Uiso 0.195(4) 1 calc R U P E -2
C34B C 0.8800(15) 0.264(2) 0.7078(5) 0.054(2) Uiso 0.195(4) 1 d D U P E -2
H34C H 0.815739 0.222681 0.704102 0.065 Uiso 0.195(4) 1 calc R U P E -2
H34D H 0.851860 0.317566 0.697393 0.065 Uiso 0.195(4) 1 calc R U P E -2
C36B C 1.043(2) 0.2712(16) 0.7506(6) 0.054(2) Uiso 0.195(4) 1 d D U P E -2
H36C H 1.072947 0.248252 0.775198 0.065 Uiso 0.195(4) 1 calc R U P E -2
H36D H 1.077116 0.327070 0.746687 0.065 Uiso 0.195(4) 1 calc R U P E -2
C37B C 1.0714(19) 0.2147(16) 0.7170(6) 0.054(2) Uiso 0.195(4) 1 d D U P E -2
H37C H 1.154317 0.223367 0.707704 0.065 Uiso 0.195(4) 1 calc R U P E -2
H37D H 1.061199 0.156079 0.724246 0.065 Uiso 0.195(4) 1 calc R U P E -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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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 P1 163.26(6) . 7_575 ?
P1 Au1 Cl1 98.37(3) . . ?
P1 Au1 Cl1 98.37(3) 7_575 . ?
P1 Au1 Zn1 81.67(3) . . ?
P1 Au1 Zn1 81.67(3) 7_575 . ?
Cl1 Au1 Zn1 172.51(4) . . ?
N2A Zn1 N5B 111.4(4) . . ?
N2A Zn1 N5A 109.9(4) . . ?
N5B Zn1 N5A 129.42(17) . . ?
N2A Zn1 N1 81.53(18) . . ?
N5B Zn1 N1 79.8(3) . . ?
N5A Zn1 N1 78.8(3) . . ?
N2A Zn1 Au1 109.49(12) . . ?
N5B Zn1 Au1 96.1(3) . . ?
N5A Zn1 Au1 96.3(3) . . ?
N1 Zn1 Au1 168.96(14) . . ?
C13A P1 C1 105.3(4) . . ?
C13A P1 C7 100.9(4) . . ?
C1 P1 C7 108.6(2) . . ?
C13A P1 Au1 113.9(4) . . ?
C1 P1 Au1 115.77(14) . . ?
C7 P1 Au1 111.17(13) . . ?
C19 N1 C20 115.9(6) . . ?
C19 N1 C18 113.5(6) . . ?
C20 N1 C18 106.3(5) . . ?
C19 N1 Zn1 111.3(4) . . ?
C20 N1 Zn1 104.3(4) . . ?
C18 N1 Zn1 104.6(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 P1 122.0(3) . . ?
C12 C7 P1 118.3(3) . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C11 C12 C7 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 P1 118.4(3) . . ?
C6 C1 P1 121.3(4) . . ?
C17A C18 N1 115.8(6) . . ?
C17A C18 H18A 108.3 . . ?
N1 C18 H18A 108.3 . . ?
C17A C18 H18B 108.3 . . ?
N1 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N1 C19 C17B 111.4(7) . . ?
N1 C19 H19A 109.3 . . ?
C17B C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
C17B C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 N1 112.0(6) . . ?
C21 C20 H20A 109.2 . . ?
N1 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
N1 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 N2A C25 120.0 . . ?
C21 N2A Zn1 115.3(2) . . ?
C25 N2A Zn1 124.5(2) . . ?
N2A C21 C22 120.0 . . ?
N2A C21 C20 116.6(4) . . ?
C22 C21 C20 123.2(4) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N2A 120.0 . . ?
C24 C25 H25 120.0 . . ?
N2A C25 H25 120.0 . . ?
C13A N5A C17A 120.0 . . ?
C13A N5A Zn1 120.2(6) . . ?
C17A N5A Zn1 119.7(6) . . ?
N5A C13A C14A 120.0 . . ?
N5A C13A P1 116.1(7) . . ?
C14A C13A P1 123.8(6) . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A N5A 120.0 . . ?
C16A C17A C18 127.6(7) . . ?
N5A C17A C18 112.4(7) . . ?
C13B N5B C17B 120.0 . . ?
C13B N5B Zn1 125.2(6) . . ?
C17B N5B Zn1 114.1(6) . . ?
C14B C13B N5B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B N5B 120.0 . . ?
C16B C17B C19 121.8(7) . . ?
N5B C17B C19 117.4(7) . . ?
F3 C29 F1 111.3(14) . . ?
F3 C29 F2 107.8(9) . . ?
F1 C29 F2 106.1(9) . . ?
F3 C29 S1 111.4(7) . . ?
F1 C29 S1 110.3(7) . . ?
F2 C29 S1 109.7(6) . . ?
O1 S1 O2 117.9(5) . . ?
O1 S1 N6 117.8(4) . . ?
O2 S1 N6 108.5(4) . . ?
O1 S1 C29 105.2(4) . . ?
O2 S1 C29 103.2(4) . . ?
N6 S1 C29 101.8(4) . . ?
S2 N6 S1 125.6(5) . . ?
O3 S2 O4 119.1(5) . . ?
O3 S2 N6 116.3(5) . . ?
O4 S2 N6 109.6(5) . . ?
O3 S2 C28 106.4(6) . . ?
O4 S2 C28 102.7(6) . . ?
N6 S2 C28 99.9(4) . . ?
F5 C28 F4 106.5(10) . . ?
F5 C28 F6 109.0(11) . . ?
F4 C28 F6 108.5(9) . . ?
F5 C28 S2 105.8(7) . . ?
F4 C28 S2 121.7(9) . . ?
F6 C28 S2 104.9(7) . . ?
F9 C26 F7 109.3(13) . . ?
F9 C26 F8 108.1(12) . . ?
F7 C26 F8 106.4(11) . . ?
F9 C26 S3 112.6(10) . . ?
F7 C26 S3 110.3(10) . . ?
F8 C26 S3 110.0(11) . . ?
O6 S3 O5 118.6(5) . . ?
O6 S3 N4 108.1(4) . . ?
O5 S3 N4 117.2(5) . . ?
O6 S3 C26 104.1(7) . . ?
O5 S3 C26 104.2(6) . . ?
N4 S3 C26 102.3(6) . . ?
S3 N4 S4 125.4(5) . . ?
O8 S4 O7 118.9(5) . . ?
O8 S4 N4 108.4(5) . . ?
O7 S4 N4 116.0(5) . . ?
O8 S4 C27 104.1(6) . . ?
O7 S4 C27 104.7(5) . . ?
N4 S4 C27 102.6(6) . . ?
F10 C27 F12 106.3(11) . . ?
F10 C27 F11 106.7(10) . . ?
F12 C27 F11 108.1(12) . . ?
F10 C27 S4 111.4(10) . . ?
F12 C27 S4 112.5(8) . . ?
F11 C27 S4 111.4(10) . . ?
C30 O9 C33 109.6(6) . . ?
O9 C30 C31 106.1(7) . . ?
O9 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O9 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 C32 101.7(9) . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31B 111.4 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 109.3 . . ?
C33 C32 C31 102.1(9) . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32B 111.4 . . ?
C31 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
O9 C33 C32 105.1(8) . . ?
O9 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
O9 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C37A O10A C34A 105.9(9) . . ?
O10A C34A C35A 105.0(8) . . ?
O10A C34A H34A 110.7 . . ?
C35A C34A H34A 110.7 . . ?
O10A C34A H34B 110.7 . . ?
C35A C34A H34B 110.7 . . ?
H34A C34A H34B 108.8 . . ?
C36A C35A C34A 104.5(8) . . ?
C36A C35A H35A 110.8 . . ?
C34A C35A H35A 110.8 . . ?
C36A C35A H35B 110.8 . . ?
C34A C35A H35B 110.8 . . ?
H35A C35A H35B 108.9 . . ?
C37A C36A C35A 105.4(9) . . ?
C37A C36A H36A 110.7 . . ?
C35A C36A H36A 110.7 . . ?
C37A C36A H36B 110.7 . . ?
C35A C36A H36B 110.7 . . ?
H36A C36A H36B 108.8 . . ?
O10A C37A C36A 103.4(9) . . ?
O10A C37A H37A 111.1 . . ?
C36A C37A H37A 111.1 . . ?
O10A C37A H37B 111.1 . . ?
C36A C37A H37B 111.1 . . ?
H37A C37A H37B 109.0 . . ?
C34B O10B C37B 107.3(10) . . ?
C34B C35B C36B 104.2(9) . . ?
C34B C35B H35C 110.9 . . ?
C36B C35B H35C 110.9 . . ?
C34B C35B H35D 110.9 . . ?
C36B C35B H35D 110.9 . . ?
H35C C35B H35D 108.9 . . ?
O10B C34B C35B 108.2(9) . . ?
O10B C34B H34C 110.1 . . ?
C35B C34B H34C 110.1 . . ?
O10B C34B H34D 110.1 . . ?
C35B C34B H34D 110.1 . . ?
H34C C34B H34D 108.4 . . ?
C35B C36B C37B 101.0(10) . . ?
C35B C36B H36C 111.6 . . ?
C37B C36B H36C 111.6 . . ?
C35B C36B H36D 111.6 . . ?
C37B C36B H36D 111.6 . . ?
H36C C36B H36D 109.4 . . ?
O10B C37B C36B 103.6(10) . . ?
O10B C37B H37C 111.0 . . ?
C36B C37B H37C 111.0 . . ?
O10B C37B H37D 111.0 . . ?
C36B C37B H37D 111.0 . . ?
H37C C37B H37D 109.0 . . ?
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
Au1 P1 2.3185(12) . ?
Au1 P1 2.3186(12) 7_575 ?
Au1 Cl1 2.4974(15) . ?
Au1 Zn1 2.6082(7) . ?
Zn1 N2A 2.022(3) . ?
Zn1 N5B 2.030(8) . ?
Zn1 N5A 2.078(8) . ?
Zn1 N1 2.218(5) . ?
P1 C13A 1.781(8) . ?
P1 C1 1.808(5) . ?
P1 C7 1.808(4) . ?
N1 C19 1.378(8) . ?
N1 C20 1.509(9) . ?
N1 C18 1.550(9) . ?
C2 C3 1.387(7) . ?
C2 C1 1.391(6) . ?
C2 H2 0.9500 . ?
C7 C8 1.388(6) . ?
C7 C12 1.397(6) . ?
C6 C5 1.381(6) . ?
C6 C1 1.397(6) . ?
C6 H6 0.9500 . ?
C5 C4 1.366(7) . ?
C5 H5 0.9500 . ?
C4 C3 1.406(7) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C8 C9 1.392(7) . ?
C8 H8 0.9500 . ?
C12 C11 1.386(6) . ?
C12 H12 0.9500 . ?
C11 C10 1.376(7) . ?
C11 H11 0.9500 . ?
C10 C9 1.369(7) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C18 C17A 1.455(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C17B 1.516(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.488(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N2A C21 1.3900 . ?
N2A C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N5A C13A 1.3900 . ?
N5A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
N5B C13B 1.3900 . ?
N5B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C29 F3 1.331(12) . ?
C29 F1 1.332(9) . ?
C29 F2 1.335(9) . ?
C29 S1 1.816(11) . ?
S1 O1 1.412(7) . ?
S1 O2 1.418(6) . ?
S1 N6 1.577(8) . ?
N6 S2 1.570(8) . ?
S2 O3 1.426(7) . ?
S2 O4 1.428(7) . ?
S2 C28 1.801(10) . ?
C28 F5 1.321(10) . ?
C28 F4 1.327(12) . ?
C28 F6 1.340(11) . ?
C26 F9 1.307(18) . ?
C26 F7 1.325(16) . ?
C26 F8 1.344(17) . ?
C26 S3 1.816(16) . ?
S3 O6 1.429(8) . ?
S3 O5 1.433(7) . ?
S3 N4 1.571(8) . ?
N4 S4 1.594(8) . ?
S4 O8 1.431(8) . ?
S4 O7 1.439(8) . ?
S4 C27 1.815(16) . ?
C27 F10 1.324(12) . ?
C27 F12 1.329(13) . ?
C27 F11 1.334(12) . ?
O9 C30 1.423(9) . ?
O9 C33 1.434(8) . ?
C30 C31 1.502(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.497(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
O10A C37A 1.433(9) . ?
O10A C34A 1.436(10) . ?
C34A C35A 1.510(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.502(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.481(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
O10B C34B 1.427(9) . ?
O10B C37B 1.435(10) . ?
C35B C34B 1.477(9) . ?
C35B C36B 1.505(10) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C36B C37B 1.515(10) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
