# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1ni
_database_code_depnum_ccdc_archive 'CCDC 1972832'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C35 H40 Au2 N2 Ni O4 P2 S2), 0.5(C31 H32 Au2 N2 Ni O4 P2 S2), 6[H2O]'
_chemical_formula_sum            'C33 H48 Au2 N2 Ni O10 P2 S2'
_chemical_formula_weight         1211.43

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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.3452(4)
_cell_length_b                   12.3860(3)
_cell_length_c                   19.8824(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.973(8)
_cell_angle_gamma                90
_cell_volume                     4189.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12528
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.660
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27907
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             14655
_reflns_number_gt                10332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 1995)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+13.9021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(10)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14655
_refine_ls_number_parameters     732
_refine_ls_number_restraints     790
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.86819(6) 0.727722 0.06339(5) 0.0293(3) Uani 1 1 d . . . . .
Au2 Au 0.72523(6) 0.59889(13) -0.05021(5) 0.0315(3) Uani 1 1 d . . . . .
Au3 Au 0.62600(7) 0.53415(9) 0.44274(6) 0.0408(3) Uani 1 1 d . . . . .
Au4 Au 0.76637(7) 0.66285(15) 0.56043(6) 0.0448(4) Uani 1 1 d . . . . .
Ni1 Ni 0.67690(19) 0.7883(3) 0.07389(17) 0.0297(8) Uani 1 1 d . . . . .
Ni2 Ni 0.8213(2) 0.4686(4) 0.44334(19) 0.0478(11) Uani 1 1 d . . . . .
S1 S 0.8078(4) 0.8685(6) 0.0995(3) 0.0322(16) Uani 1 1 d . . . . .
S2 S 0.6573(4) 0.7555(5) -0.0517(3) 0.0312(16) Uani 1 1 d . . . . .
S3 S 0.6885(5) 0.3896(7) 0.4120(4) 0.0450(19) Uani 1 1 d . . . . .
S4 S 0.8315(5) 0.5009(7) 0.5660(4) 0.055(2) Uani 1 1 d . . . . .
P1 P 0.9394(4) 0.5988(7) 0.0332(3) 0.0293(15) Uani 1 1 d . . . . .
P2 P 0.7988(4) 0.4506(6) -0.0489(3) 0.0288(16) Uani 1 1 d . . . . .
P3 P 0.5543(4) 0.6607(7) 0.4714(3) 0.0357(17) Uani 1 1 d . . . . .
P4 P 0.6926(4) 0.8101(7) 0.5564(4) 0.0348(17) Uani 1 1 d . . . . .
O1 O 0.7346(9) 0.6452(15) 0.1246(8) 0.038(3) Uani 1 1 d . . . . .
O2 O 0.8354(10) 0.5937(17) 0.2242(9) 0.049(4) Uani 1 1 d . . . . .
O3 O 0.6086(10) 0.9247(14) 0.0344(8) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.4955(10) 0.9704(16) -0.0547(9) 0.045(4) Uani 1 1 d . . . . .
O5 O 0.7660(10) 0.6102(16) 0.3891(8) 0.046(4) Uani 1 1 d . . . . .
O6 O 0.6675(11) 0.6537(16) 0.2879(8) 0.046(4) Uani 1 1 d . . . . .
O7 O 0.8888(12) 0.3325(17) 0.4834(10) 0.060(4) Uani 1 1 d . . . . .
O8 O 1.0057(14) 0.292(2) 0.5739(12) 0.095(7) Uani 1 1 d . . . . .
N1 N 0.7025(11) 0.8172(18) 0.1831(9) 0.039(3) Uani 1 1 d . . . . .
H1A H 0.699844 0.888778 0.192150 0.046 Uiso 1 1 calc R U . . .
H1B H 0.669574 0.780037 0.199459 0.046 Uiso 1 1 calc R U . . .
N2 N 0.5620(10) 0.7303(18) 0.0467(9) 0.038(3) Uani 1 1 d . . . . .
H2A H 0.560335 0.657000 0.043397 0.045 Uiso 1 1 calc R U . . .
H2B H 0.541378 0.751544 0.079688 0.045 Uiso 1 1 calc R U . . .
N3 N 0.7996(13) 0.4280(19) 0.3351(10) 0.049(4) Uani 1 1 d . . . . .
H3A H 0.835888 0.458100 0.319752 0.059 Uiso 1 1 calc R U . . .
H3B H 0.799202 0.355197 0.328943 0.059 Uiso 1 1 calc R U . . .
N4 N 0.9352(12) 0.536(2) 0.4797(11) 0.064(5) Uani 1 1 d . . . . .
H4A H 0.960826 0.517030 0.450052 0.076 Uiso 1 1 calc R U . . .
H4B H 0.933756 0.608740 0.482765 0.076 Uiso 1 1 calc R U . . .
C1 C 0.8398(15) 0.856(2) 0.1982(13) 0.039(4) Uani 1 1 d . . . . .
C2 C 0.7857(14) 0.775(2) 0.2167(13) 0.039(4) Uani 1 1 d . . . . .
H1 H 0.801803 0.769704 0.270448 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7824(15) 0.668(3) 0.1851(13) 0.035(4) Uani 1 1 d . . . . .
C4 C 0.8359(14) 0.9692(19) 0.2274(12) 0.045(5) Uani 1 1 d . . . . .
H2 H 0.781713 0.995980 0.206449 0.068 Uiso 1 1 calc R U . . .
H3 H 0.852964 0.966577 0.280304 0.068 Uiso 1 1 calc R U . . .
H4 H 0.870407 1.017769 0.213946 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5464(13) 0.731(2) -0.0841(12) 0.035(4) Uani 1 1 d . . . . .
C5 C 0.9233(12) 0.8197(18) 0.2319(11) 0.040(5) Uani 1 1 d . . . . .
H5 H 0.928459 0.747057 0.214681 0.060 Uiso 1 1 calc R U . . .
H6 H 0.956907 0.869830 0.218466 0.060 Uiso 1 1 calc R U . . .
H7 H 0.939464 0.818638 0.284824 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5194(14) 0.782(2) -0.0259(12) 0.037(4) Uani 1 1 d . . . . .
H8 H 0.461364 0.772369 -0.040338 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5396(16) 0.897(2) -0.0174(14) 0.039(4) Uani 1 1 d . . . . .
C9 C 0.5327(15) 0.6100(19) -0.0864(13) 0.050(6) Uani 1 1 d . . . . .
H9 H 0.559669 0.579687 -0.037806 0.075 Uiso 1 1 calc R U . . .
H10 H 0.476228 0.595560 -0.102436 0.075 Uiso 1 1 calc R U . . .
H11 H 0.553428 0.576733 -0.120252 0.075 Uiso 1 1 calc R U . . .
C10 C 0.5071(13) 0.781(2) -0.1559(11) 0.046(5) Uani 1 1 d . . . . .
H12 H 0.517049 0.858592 -0.152515 0.068 Uiso 1 1 calc R U . . .
H13 H 0.527547 0.748789 -0.190352 0.068 Uiso 1 1 calc R U . . .
H14 H 0.450347 0.767615 -0.172536 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8992(14) 0.462(2) 0.0229(12) 0.025(4) Uani 1 1 d . . . . .
H15 H 0.897261 0.437946 0.069765 0.030 Uiso 1 1 calc R U . . .
H16 H 0.935036 0.412275 0.010905 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0339(8) 0.5724(16) 0.1067(7) 0.036(5) Uani 1 1 d G . . . .
C13 C 1.0335(8) 0.5581(16) 0.1759(9) 0.039(5) Uani 1 1 d G U . . .
H17 H 0.985539 0.562423 0.183597 0.047 Uiso 1 1 calc R U . . .
C14 C 1.1034(10) 0.5374(18) 0.2339(7) 0.062(9) Uani 1 1 d G . . . .
H18 H 1.103182 0.527639 0.281210 0.075 Uiso 1 1 calc R U . . .
C15 C 1.1737(8) 0.5311(19) 0.2227(8) 0.060(8) Uani 1 1 d G . . . .
H19 H 1.221439 0.516942 0.262306 0.072 Uiso 1 1 calc R U . . .
C16 C 1.1740(8) 0.5454(17) 0.1535(9) 0.056(8) Uani 1 1 d G . . . .
H20 H 1.222055 0.541029 0.145789 0.067 Uiso 1 1 calc R U . . .
C17 C 1.1042(10) 0.5660(16) 0.0955(7) 0.043(7) Uani 1 1 d G . . . .
H21 H 1.104412 0.575814 0.048174 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9584(10) 0.6312(13) -0.0479(7) 0.036(5) Uani 1 1 d G . . . .
C19 C 0.9335(10) 0.7323(12) -0.0781(8) 0.042(6) Uani 1 1 d G . . . .
H22 H 0.910213 0.781091 -0.055132 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9427(11) 0.7620(12) -0.1419(9) 0.048(7) Uani 1 1 d G . . . .
H23 H 0.925699 0.831094 -0.162504 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9768(11) 0.6906(14) -0.1754(7) 0.057(8) Uani 1 1 d G . . . .
H24 H 0.983132 0.710907 -0.219032 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0018(10) 0.5895(13) -0.1452(8) 0.043(6) Uani 1 1 d G . . . .
H25 H 1.025081 0.540716 -0.168189 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9926(10) 0.5598(11) -0.0815(8) 0.041(6) Uani 1 1 d G . . . .
H26 H 1.009596 0.490711 -0.060817 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8159(9) 0.4266(13) -0.1323(6) 0.032(5) Uani 1 1 d G . . . .
C25 C 0.7806(10) 0.4937(13) -0.1917(8) 0.036(6) Uani 1 1 d G . . . .
H27 H 0.746519 0.549935 -0.189222 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7953(11) 0.4785(14) -0.2547(7) 0.056(8) Uani 1 1 d G . . . .
H28 H 0.771236 0.524282 -0.295356 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8452(11) 0.3962(14) -0.2584(7) 0.041(6) Uani 1 1 d G . . . .
H29 H 0.855276 0.385750 -0.301450 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8805(9) 0.3291(12) -0.1989(8) 0.040(6) Uani 1 1 d G . . . .
H30 H 0.914599 0.272870 -0.201409 0.048 Uiso 1 1 calc R U . . .
C29 C 0.8658(9) 0.3443(13) -0.1359(7) 0.033(5) Uani 1 1 d G . . . .
H31 H 0.889883 0.298521 -0.095274 0.039 Uiso 1 1 calc R U . . .
C30 C 0.7633(10) 0.3228(11) -0.0312(8) 0.035(5) Uani 1 1 d G . . . .
C31 C 0.8136(7) 0.2438(13) 0.0109(8) 0.036(5) Uani 1 1 d G . . . .
H32 H 0.868242 0.258134 0.033649 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7839(9) 0.1438(12) 0.0197(8) 0.044(6) Uani 1 1 d G . . . .
H33 H 0.818310 0.089792 0.048475 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7039(10) 0.1228(11) -0.0136(9) 0.046(6) Uani 1 1 d G . . . .
H34 H 0.683665 0.054414 -0.007612 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6536(7) 0.2017(15) -0.0558(8) 0.058(7) Uani 1 1 d G . . . .
H35 H 0.598952 0.187377 -0.078525 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6833(9) 0.3017(13) -0.0646(7) 0.041(5) Uani 1 1 d G . . . .
H36 H 0.648882 0.355719 -0.093352 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6622(17) 0.404(2) 0.3165(15) 0.053(6) Uani 1 1 d . . . . .
H37 H 0.658644 0.331434 0.294367 0.063 Uiso 1 1 calc R U . . .
H38 H 0.609803 0.438256 0.295201 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7235(16) 0.473(2) 0.2985(13) 0.042(4) Uani 1 1 d . . . . .
H39 H 0.710708 0.472778 0.244961 0.050 Uiso 1 1 calc R U . . .
C38 C 0.7159(17) 0.595(3) 0.3246(14) 0.040(4) Uani 1 1 d . . . . .
C39 C 0.9366(16) 0.528(3) 0.6026(15) 0.077(8) Uani 1 1 d . . . . .
H40 H 0.945728 0.607209 0.609001 0.092 Uiso 1 1 calc R U . . .
H41 H 0.961400 0.493456 0.650594 0.092 Uiso 1 1 calc R U . . .
C40 C 0.9724(18) 0.486(3) 0.5519(15) 0.072(5) Uani 1 1 d . . . . .
H42 H 1.030414 0.499230 0.571640 0.087 Uiso 1 1 calc R U . . .
C41 C 0.953(2) 0.356(3) 0.5347(17) 0.067(6) Uani 1 1 d . . . . .
C42 C 0.5980(15) 0.795(2) 0.4851(13) 0.040(5) Uani 1 1 d . . . . .
H43 H 0.602492 0.817635 0.439158 0.048 Uiso 1 1 calc R U . . .
H44 H 0.561174 0.844886 0.494818 0.048 Uiso 1 1 calc R U . . .
C43 C 0.4618(7) 0.6849(17) 0.3946(7) 0.037(5) Uani 1 1 d G . . . .
C44 C 0.4664(7) 0.6934(16) 0.3265(8) 0.043(7) Uani 1 1 d G . . . .
H45 H 0.515213 0.682649 0.321202 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3994(9) 0.7176(16) 0.2663(6) 0.045(6) Uani 1 1 d G . . . .
H46 H 0.402538 0.723414 0.219762 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3280(8) 0.7333(17) 0.2740(7) 0.042(6) Uani 1 1 d G . . . .
H47 H 0.282244 0.749879 0.232863 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3235(7) 0.7248(17) 0.3421(8) 0.048(7) Uani 1 1 d G . . . .
H48 H 0.274623 0.735578 0.347405 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3904(9) 0.7006(17) 0.4023(6) 0.050(9) Uani 1 1 d G . . . .
H49 H 0.387297 0.694812 0.448846 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5387(9) 0.6279(14) 0.5532(7) 0.034(5) Uani 1 1 d G . . . .
C50 C 0.5005(10) 0.6997(12) 0.5827(8) 0.045(6) Uani 1 1 d G . . . .
H50 H 0.482907 0.767410 0.560026 0.054 Uiso 1 1 calc R U . . .
C51 C 0.4881(10) 0.6724(14) 0.6454(9) 0.049(6) Uani 1 1 d G . . . .
H51 H 0.462019 0.721482 0.665567 0.059 Uiso 1 1 calc R U . . .
C52 C 0.5138(10) 0.5733(15) 0.6786(7) 0.047(6) Uani 1 1 d G . . . .
H52 H 0.505368 0.554660 0.721465 0.057 Uiso 1 1 calc R U . . .
C53 C 0.5520(11) 0.5015(12) 0.6491(9) 0.053(7) Uani 1 1 d G . . . .
H53 H 0.569605 0.433767 0.671822 0.064 Uiso 1 1 calc R U . . .
C54 C 0.5644(9) 0.5288(13) 0.5864(8) 0.046(6) Uani 1 1 d G . . . .
H54 H 0.590493 0.479693 0.566280 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6775(10) 0.8300(15) 0.6402(7) 0.037(5) Uani 1 1 d G . . . .
C56 C 0.6228(9) 0.9061(14) 0.6428(7) 0.043(6) Uani 1 1 d G . . . .
H55 H 0.593233 0.945808 0.600484 0.052 Uiso 1 1 calc R U . . .
C57 C 0.6115(9) 0.9240(14) 0.7072(9) 0.045(6) Uani 1 1 d G . . . .
H56 H 0.574165 0.975942 0.708934 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6548(11) 0.8658(16) 0.7691(7) 0.053(7) Uani 1 1 d G . . . .
H57 H 0.647064 0.878053 0.813107 0.063 Uiso 1 1 calc R U . . .
C59 C 0.7094(11) 0.7898(15) 0.7665(7) 0.052(7) Uani 1 1 d G . . . .
H58 H 0.739032 0.750030 0.808829 0.063 Uiso 1 1 calc R U . . .
C60 C 0.7208(10) 0.7719(13) 0.7021(9) 0.040(6) Uani 1 1 d G . . . .
H59 H 0.758100 0.719894 0.700379 0.049 Uiso 1 1 calc R U . . .
C61 C 0.7282(11) 0.9378(13) 0.5365(9) 0.034(5) Uani 1 1 d G . . . .
C62 C 0.6802(8) 1.0127(17) 0.4879(9) 0.057(8) Uani 1 1 d G . . . .
H60 H 0.626578 0.996238 0.461091 0.069 Uiso 1 1 calc R U . . .
C63 C 0.7108(11) 1.1118(15) 0.4786(10) 0.074(9) Uani 1 1 d G . . . .
H61 H 0.678043 1.163031 0.445460 0.089 Uiso 1 1 calc R U . . .
C64 C 0.7893(12) 1.1359(14) 0.5179(11) 0.078(9) Uani 1 1 d G . . . .
H62 H 0.810223 1.203647 0.511571 0.094 Uiso 1 1 calc R U . . .
C65 C 0.8373(9) 1.0610(18) 0.5665(11) 0.101(12) Uani 1 1 d G . . . .
H63 H 0.890938 1.077470 0.593315 0.121 Uiso 1 1 calc R U . . .
C66 C 0.8067(10) 0.9619(16) 0.5758(9) 0.081(10) Uani 1 1 d G . . . .
H64 H 0.839474 0.910675 0.608947 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.281(7) . ?
Au1 S1 2.319(7) . ?
Au1 Au2 3.1769(17) . ?
Au2 P2 2.274(7) . ?
Au2 S2 2.299(6) . ?
Au3 P3 2.252(8) . ?
Au3 S3 2.327(8) . ?
Au3 Au4 3.1841(19) . ?
Au4 P4 2.254(8) . ?
Au4 S4 2.317(8) . ?
Ni1 N1 2.074(17) . ?
Ni1 O3 2.075(17) . ?
Ni1 N2 2.098(18) . ?
Ni1 O1 2.117(18) . ?
Ni1 S2 2.420(6) . ?
Ni1 S1 2.470(8) . ?
Ni2 O7 2.066(19) . ?
Ni2 N3 2.10(2) . ?
Ni2 O5 2.109(19) . ?
Ni2 N4 2.11(2) . ?
Ni2 S4 2.409(8) . ?
Ni2 S3 2.478(9) . ?
S1 C1 1.83(2) . ?
S2 C6 1.91(2) . ?
S3 C36 1.78(3) . ?
S4 C39 1.82(3) . ?
P1 C18 1.818(11) . ?
P1 C12 1.831(13) . ?
P1 C11 1.83(3) . ?
P2 C30 1.795(14) . ?
P2 C24 1.824(11) . ?
P2 C11 1.87(2) . ?
P3 C49 1.802(12) . ?
P3 C42 1.82(3) . ?
P3 C43 1.833(13) . ?
P4 C42 1.79(3) . ?
P4 C55 1.807(12) . ?
P4 C61 1.810(16) . ?
O1 C3 1.23(3) . ?
O2 C3 1.35(3) . ?
O3 C8 1.34(3) . ?
O4 C8 1.25(3) . ?
O5 C38 1.28(3) . ?
O6 C38 1.17(3) . ?
O7 C41 1.27(4) . ?
O8 C41 1.27(4) . ?
N1 C2 1.51(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C7 1.50(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C37 1.43(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C40 1.47(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C5 1.49(3) . ?
C1 C4 1.53(3) . ?
C1 C2 1.54(3) . ?
C2 C3 1.46(4) . ?
C2 H1 1.0000 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C6 C10 1.47(3) . ?
C6 C9 1.52(3) . ?
C6 C7 1.55(3) . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C7 C8 1.47(3) . ?
C7 H8 1.0000 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9900 . ?
C11 H16 0.9900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H17 0.9500 . ?
C14 C15 1.3900 . ?
C14 H18 0.9500 . ?
C15 C16 1.3900 . ?
C15 H19 0.9500 . ?
C16 C17 1.3900 . ?
C16 H20 0.9500 . ?
C17 H21 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H22 0.9500 . ?
C20 C21 1.3900 . ?
C20 H23 0.9500 . ?
C21 C22 1.3900 . ?
C21 H24 0.9500 . ?
C22 C23 1.3900 . ?
C22 H25 0.9500 . ?
C23 H26 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H27 0.9500 . ?
C26 C27 1.3900 . ?
C26 H28 0.9500 . ?
C27 C28 1.3900 . ?
C27 H29 0.9500 . ?
C28 C29 1.3900 . ?
C28 H30 0.9500 . ?
C29 H31 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H32 0.9500 . ?
C32 C33 1.3900 . ?
C32 H33 0.9500 . ?
C33 C34 1.3900 . ?
C33 H34 0.9500 . ?
C34 C35 1.3900 . ?
C34 H35 0.9500 . ?
C35 H36 0.9500 . ?
C36 C37 1.56(3) . ?
C36 H37 0.9900 . ?
C36 H38 0.9900 . ?
C37 C38 1.62(4) . ?
C37 H39 1.0000 . ?
C39 C40 1.49(4) . ?
C39 H40 0.9900 . ?
C39 H41 0.9900 . ?
C40 C41 1.66(5) . ?
C40 H42 1.0000 . ?
C42 H43 0.9900 . ?
C42 H44 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H45 0.9500 . ?
C45 C46 1.3900 . ?
C45 H46 0.9500 . ?
C46 C47 1.3900 . ?
C46 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 H48 0.9500 . ?
C48 H49 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H55 0.9500 . ?
C57 C58 1.3900 . ?
C57 H56 0.9500 . ?
C58 C59 1.3900 . ?
C58 H57 0.9500 . ?
C59 C60 1.3900 . ?
C59 H58 0.9500 . ?
C60 H59 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H60 0.9500 . ?
C63 C64 1.3900 . ?
C63 H61 0.9500 . ?
C64 C65 1.3900 . ?
C64 H62 0.9500 . ?
C65 C66 1.3900 . ?
C65 H63 0.9500 . ?
C66 H64 0.9500 . ?

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 174.1(3) . . ?
P1 Au1 Au2 82.12(19) . . ?
S1 Au1 Au2 103.59(18) . . ?
P2 Au2 S2 176.4(2) . . ?
P2 Au2 Au1 93.97(19) . . ?
S2 Au2 Au1 83.37(17) . . ?
P3 Au3 S3 173.4(3) . . ?
P3 Au3 Au4 81.60(19) . . ?
S3 Au3 Au4 103.6(2) . . ?
P4 Au4 S4 173.9(3) . . ?
P4 Au4 Au3 93.95(19) . . ?
S4 Au4 Au3 82.1(2) . . ?
N1 Ni1 O3 97.1(7) . . ?
N1 Ni1 N2 98.1(7) . . ?
O3 Ni1 N2 77.0(8) . . ?
N1 Ni1 O1 76.6(7) . . ?
O3 Ni1 O1 170.3(5) . . ?
N2 Ni1 O1 96.4(7) . . ?
N1 Ni1 S2 175.8(6) . . ?
O3 Ni1 S2 84.9(5) . . ?
N2 Ni1 S2 86.0(5) . . ?
O1 Ni1 S2 101.9(4) . . ?
N1 Ni1 S1 83.9(6) . . ?
O3 Ni1 S1 98.8(5) . . ?
N2 Ni1 S1 175.6(6) . . ?
O1 Ni1 S1 88.0(5) . . ?
S2 Ni1 S1 92.1(2) . . ?
O7 Ni2 N3 93.2(8) . . ?
O7 Ni2 O5 168.4(6) . . ?
N3 Ni2 O5 78.7(7) . . ?
O7 Ni2 N4 79.3(9) . . ?
N3 Ni2 N4 103.2(8) . . ?
O5 Ni2 N4 94.2(9) . . ?
O7 Ni2 S4 86.4(5) . . ?
N3 Ni2 S4 172.5(7) . . ?
O5 Ni2 S4 102.7(5) . . ?
N4 Ni2 S4 84.0(6) . . ?
O7 Ni2 S3 99.5(6) . . ?
N3 Ni2 S3 81.7(6) . . ?
O5 Ni2 S3 87.7(5) . . ?
N4 Ni2 S3 174.9(6) . . ?
S4 Ni2 S3 91.0(3) . . ?
C1 S1 Au1 105.5(9) . . ?
C1 S1 Ni1 94.7(8) . . ?
Au1 S1 Ni1 100.0(3) . . ?
C6 S2 Au2 112.0(9) . . ?
C6 S2 Ni1 95.9(7) . . ?
Au2 S2 Ni1 105.0(3) . . ?
C36 S3 Au3 103.9(10) . . ?
C36 S3 Ni2 94.5(9) . . ?
Au3 S3 Ni2 99.5(3) . . ?
C39 S4 Au4 107.9(12) . . ?
C39 S4 Ni2 96.1(9) . . ?
Au4 S4 Ni2 104.6(3) . . ?
C18 P1 C12 107.9(8) . . ?
C18 P1 C11 108.0(9) . . ?
C12 P1 C11 98.3(10) . . ?
C18 P1 Au1 113.4(6) . . ?
C12 P1 Au1 112.3(6) . . ?
C11 P1 Au1 115.7(8) . . ?
C30 P2 C24 103.5(8) . . ?
C30 P2 C11 104.0(10) . . ?
C24 P2 C11 104.5(9) . . ?
C30 P2 Au2 117.2(6) . . ?
C24 P2 Au2 115.1(6) . . ?
C11 P2 Au2 111.2(8) . . ?
C49 P3 C42 106.3(10) . . ?
C49 P3 C43 112.3(8) . . ?
C42 P3 C43 101.3(12) . . ?
C49 P3 Au3 112.1(7) . . ?
C42 P3 Au3 114.0(9) . . ?
C43 P3 Au3 110.4(7) . . ?
C42 P4 C55 107.8(10) . . ?
C42 P4 C61 104.0(11) . . ?
C55 P4 C61 105.9(9) . . ?
C42 P4 Au4 109.4(10) . . ?
C55 P4 Au4 112.0(6) . . ?
C61 P4 Au4 117.0(7) . . ?
C3 O1 Ni1 108.7(19) . . ?
C8 O3 Ni1 110.3(16) . . ?
C38 O5 Ni2 114.7(19) . . ?
C41 O7 Ni2 111(2) . . ?
C2 N1 Ni1 101.5(13) . . ?
C2 N1 H1A 111.5 . . ?
Ni1 N1 H1A 111.5 . . ?
C2 N1 H1B 111.5 . . ?
Ni1 N1 H1B 111.5 . . ?
H1A N1 H1B 109.3 . . ?
C7 N2 Ni1 102.3(13) . . ?
C7 N2 H2A 111.3 . . ?
Ni1 N2 H2A 111.3 . . ?
C7 N2 H2B 111.3 . . ?
Ni1 N2 H2B 111.3 . . ?
H2A N2 H2B 109.2 . . ?
C37 N3 Ni2 101.8(15) . . ?
C37 N3 H3A 111.4 . . ?
Ni2 N3 H3A 111.4 . . ?
C37 N3 H3B 111.4 . . ?
Ni2 N3 H3B 111.4 . . ?
H3A N3 H3B 109.3 . . ?
C40 N4 Ni2 102.1(18) . . ?
C40 N4 H4A 111.4 . . ?
Ni2 N4 H4A 111.4 . . ?
C40 N4 H4B 111.4 . . ?
Ni2 N4 H4B 111.4 . . ?
H4A N4 H4B 109.2 . . ?
C5 C1 C4 107(2) . . ?
C5 C1 C2 110(2) . . ?
C4 C1 C2 112(2) . . ?
C5 C1 S1 111.7(15) . . ?
C4 C1 S1 106.4(18) . . ?
C2 C1 S1 109.5(18) . . ?
C3 C2 N1 104(2) . . ?
C3 C2 C1 114(2) . . ?
N1 C2 C1 108(2) . . ?
C3 C2 H1 110.0 . . ?
N1 C2 H1 110.0 . . ?
C1 C2 H1 110.0 . . ?
O1 C3 O2 120(3) . . ?
O1 C3 C2 122(3) . . ?
O2 C3 C2 118(2) . . ?
C1 C4 H2 109.5 . . ?
C1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C1 C4 H4 109.5 . . ?
H2 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
C10 C6 C9 112(2) . . ?
C10 C6 C7 112(2) . . ?
C9 C6 C7 108.9(19) . . ?
C10 C6 S2 109.6(15) . . ?
C9 C6 S2 108.0(17) . . ?
C7 C6 S2 106.3(15) . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C1 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C8 C7 N2 107(2) . . ?
C8 C7 C6 109.9(19) . . ?
N2 C7 C6 110.4(19) . . ?
C8 C7 H8 110.0 . . ?
N2 C7 H8 110.0 . . ?
C6 C7 H8 110.0 . . ?
O4 C8 O3 119(2) . . ?
O4 C8 C7 124(3) . . ?
O3 C8 C7 117(2) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C6 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
C6 C10 H12 109.5 . . ?
C6 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C6 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
P1 C11 P2 113.2(12) . . ?
P1 C11 H15 108.9 . . ?
P2 C11 H15 108.9 . . ?
P1 C11 H16 108.9 . . ?
P2 C11 H16 108.9 . . ?
H15 C11 H16 107.7 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 117.3(9) . . ?
C17 C12 P1 122.7(9) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H17 120.0 . . ?
C14 C13 H17 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H18 120.0 . . ?
C13 C14 H18 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H19 120.0 . . ?
C14 C15 H19 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H20 120.0 . . ?
C15 C16 H20 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H21 120.0 . . ?
C12 C17 H21 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 116.2(9) . . ?
C23 C18 P1 123.8(9) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H22 120.0 . . ?
C18 C19 H22 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H23 120.0 . . ?
C21 C20 H23 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H24 120.0 . . ?
C20 C21 H24 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H25 120.0 . . ?
C23 C22 H25 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H26 120.0 . . ?
C18 C23 H26 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P2 119.5(8) . . ?
C29 C24 P2 120.5(8) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H27 120.0 . . ?
C26 C25 H27 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H28 120.0 . . ?
C27 C26 H28 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H29 120.0 . . ?
C26 C27 H29 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H30 120.0 . . ?
C27 C28 H30 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H31 120.0 . . ?
C24 C29 H31 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 122.0(10) . . ?
C35 C30 P2 117.9(10) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H32 120.0 . . ?
C32 C31 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H33 120.0 . . ?
C31 C32 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H34 120.0 . . ?
C34 C33 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H35 120.0 . . ?
C35 C34 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H36 120.0 . . ?
C30 C35 H36 120.0 . . ?
C37 C36 S3 112(2) . . ?
C37 C36 H37 109.3 . . ?
S3 C36 H37 109.3 . . ?
C37 C36 H38 109.3 . . ?
S3 C36 H38 109.3 . . ?
H37 C36 H38 108.0 . . ?
N3 C37 C36 108(2) . . ?
N3 C37 C38 113(2) . . ?
C36 C37 C38 107(2) . . ?
N3 C37 H39 109.7 . . ?
C36 C37 H39 109.7 . . ?
C38 C37 H39 109.7 . . ?
O6 C38 O5 129(3) . . ?
O6 C38 C37 121(3) . . ?
O5 C38 C37 110(2) . . ?
C40 C39 S4 109(2) . . ?
C40 C39 H40 109.8 . . ?
S4 C39 H40 109.8 . . ?
C40 C39 H41 109.8 . . ?
S4 C39 H41 109.8 . . ?
H40 C39 H41 108.2 . . ?
N4 C40 C39 111(3) . . ?
N4 C40 C41 103(3) . . ?
C39 C40 C41 112(3) . . ?
N4 C40 H42 110.6 . . ?
C39 C40 H42 110.6 . . ?
C41 C40 H42 110.6 . . ?
O8 C41 O7 128(4) . . ?
O8 C41 C40 116(3) . . ?
O7 C41 C40 117(3) . . ?
P4 C42 P3 117.3(16) . . ?
P4 C42 H43 108.0 . . ?
P3 C42 H43 108.0 . . ?
P4 C42 H44 108.0 . . ?
P3 C42 H44 108.0 . . ?
H43 C42 H44 107.2 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P3 116.7(9) . . ?
C48 C43 P3 123.2(9) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H45 120.0 . . ?
C45 C44 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H46 120.0 . . ?
C44 C45 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H47 120.0 . . ?
C47 C46 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H48 120.0 . . ?
C46 C47 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H49 120.0 . . ?
C43 C48 H49 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P3 120.8(10) . . ?
C54 C49 P3 119.2(10) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P4 119.2(9) . . ?
C60 C55 P4 120.8(9) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H55 120.0 . . ?
C55 C56 H55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H56 120.0 . . ?
C58 C57 H56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H57 120.0 . . ?
C57 C58 H57 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H58 120.0 . . ?
C58 C59 H58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H59 120.0 . . ?
C55 C60 H59 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P4 123.3(11) . . ?
C66 C61 P4 116.6(11) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H60 120.0 . . ?
C63 C62 H60 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H61 120.0 . . ?
C62 C63 H61 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H62 120.0 . . ?
C63 C64 H62 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H63 120.0 . . ?
C66 C65 H63 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H64 120.0 . . ?
C61 C66 H64 120.0 . . ?

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
Au1 S1 C1 C5 37(2) . . . . ?
Ni1 S1 C1 C5 139.0(18) . . . . ?
Au1 S1 C1 C4 153.4(14) . . . . ?
Ni1 S1 C1 C4 -104.8(16) . . . . ?
Au1 S1 C1 C2 -85.2(18) . . . . ?
Ni1 S1 C1 C2 16.6(18) . . . . ?
Ni1 N1 C2 C3 -49.9(18) . . . . ?
Ni1 N1 C2 C1 72(2) . . . . ?
C5 C1 C2 C3 -66(3) . . . . ?
C4 C1 C2 C3 175(2) . . . . ?
S1 C1 C2 C3 57(3) . . . . ?
C5 C1 C2 N1 178.4(19) . . . . ?
C4 C1 C2 N1 60(3) . . . . ?
S1 C1 C2 N1 -58(2) . . . . ?
Ni1 O1 C3 O2 -169.8(16) . . . . ?
Ni1 O1 C3 C2 9(3) . . . . ?
N1 C2 C3 O1 29(3) . . . . ?
C1 C2 C3 O1 -89(3) . . . . ?
N1 C2 C3 O2 -152.6(18) . . . . ?
C1 C2 C3 O2 90(2) . . . . ?
Ni1 N2 C7 C8 -49.4(19) . . . . ?
Ni1 N2 C7 C6 70(2) . . . . ?
C10 C6 C7 C8 -62(3) . . . . ?
C9 C6 C7 C8 174(2) . . . . ?
S2 C6 C7 C8 58(2) . . . . ?
C10 C6 C7 N2 -179.0(19) . . . . ?
C9 C6 C7 N2 57(2) . . . . ?
S2 C6 C7 N2 -59(2) . . . . ?
Ni1 O3 C8 O4 -169.8(16) . . . . ?
Ni1 O3 C8 C7 12(2) . . . . ?
N2 C7 C8 O4 -152(2) . . . . ?
C6 C7 C8 O4 88(3) . . . . ?
N2 C7 C8 O3 26(3) . . . . ?
C6 C7 C8 O3 -93(2) . . . . ?
C18 P1 C11 P2 -68.5(13) . . . . ?
C12 P1 C11 P2 179.5(10) . . . . ?
Au1 P1 C11 P2 59.8(13) . . . . ?
C30 P2 C11 P1 -164.7(10) . . . . ?
C24 P2 C11 P1 87.1(13) . . . . ?
Au2 P2 C11 P1 -37.7(13) . . . . ?
C18 P1 C12 C13 172.8(10) . . . . ?
C11 P1 C12 C13 -75.2(13) . . . . ?
Au1 P1 C12 C13 47.0(12) . . . . ?
C18 P1 C12 C17 -7.5(14) . . . . ?
C11 P1 C12 C17 104.6(13) . . . . ?
Au1 P1 C12 C17 -133.2(10) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
P1 C12 C13 C14 179.8(15) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
P1 C12 C17 C16 -179.8(16) . . . . ?
C12 P1 C18 C19 -120.2(11) . . . . ?
C11 P1 C18 C19 134.4(11) . . . . ?
Au1 P1 C18 C19 4.9(11) . . . . ?
C12 P1 C18 C23 62.6(13) . . . . ?
C11 P1 C18 C23 -42.7(13) . . . . ?
Au1 P1 C18 C23 -172.3(8) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
P1 C18 C19 C20 -177.3(13) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
P1 C18 C23 C22 177.1(14) . . . . ?
C30 P2 C24 C25 125.4(11) . . . . ?
C11 P2 C24 C25 -125.9(12) . . . . ?
Au2 P2 C24 C25 -3.7(12) . . . . ?
C30 P2 C24 C29 -56.7(12) . . . . ?
C11 P2 C24 C29 51.9(13) . . . . ?
Au2 P2 C24 C29 174.1(8) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
P2 C24 C25 C26 177.9(13) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
P2 C24 C29 C28 -177.9(13) . . . . ?
C24 P2 C30 C31 90.6(10) . . . . ?
C11 P2 C30 C31 -18.4(11) . . . . ?
Au2 P2 C30 C31 -141.6(7) . . . . ?
C24 P2 C30 C35 -85.8(9) . . . . ?
C11 P2 C30 C35 165.2(10) . . . . ?
Au2 P2 C30 C35 42.0(9) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
P2 C30 C31 C32 -176.4(11) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
P2 C30 C35 C34 176.5(11) . . . . ?
Au3 S3 C36 C37 91.0(19) . . . . ?
Ni2 S3 C36 C37 -10.0(19) . . . . ?
Ni2 N3 C37 C36 -72(2) . . . . ?
Ni2 N3 C37 C38 46(2) . . . . ?
S3 C36 C37 N3 54(3) . . . . ?
S3 C36 C37 C38 -68(2) . . . . ?
Ni2 O5 C38 O6 165(2) . . . . ?
Ni2 O5 C38 C37 -12(2) . . . . ?
N3 C37 C38 O6 158(2) . . . . ?
C36 C37 C38 O6 -83(3) . . . . ?
N3 C37 C38 O5 -25(3) . . . . ?
C36 C37 C38 O5 94(3) . . . . ?
Au4 S4 C39 C40 -125(2) . . . . ?
Ni2 S4 C39 C40 -18(2) . . . . ?
Ni2 N4 C40 C39 -69(3) . . . . ?
Ni2 N4 C40 C41 51(2) . . . . ?
S4 C39 C40 N4 58(3) . . . . ?
S4 C39 C40 C41 -55(3) . . . . ?
Ni2 O7 C41 O8 175(2) . . . . ?
Ni2 O7 C41 C40 -6(3) . . . . ?
N4 C40 C41 O8 147(2) . . . . ?
C39 C40 C41 O8 -95(3) . . . . ?
N4 C40 C41 O7 -32(3) . . . . ?
C39 C40 C41 O7 86(3) . . . . ?
C55 P4 C42 P3 -84.0(16) . . . . ?
C61 P4 C42 P3 163.8(12) . . . . ?
Au4 P4 C42 P3 38.1(15) . . . . ?
C49 P3 C42 P4 63.3(16) . . . . ?
C43 P3 C42 P4 -179.3(12) . . . . ?
Au3 P3 C42 P4 -60.8(15) . . . . ?
C49 P3 C43 C44 -169.8(10) . . . . ?
C42 P3 C43 C44 77.2(13) . . . . ?
Au3 P3 C43 C44 -43.9(12) . . . . ?
C49 P3 C43 C48 13.9(15) . . . . ?
C42 P3 C43 C48 -99.1(13) . . . . ?
Au3 P3 C43 C48 139.8(10) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
P3 C43 C44 C45 -176.4(15) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
P3 C43 C48 C47 176.2(16) . . . . ?
C42 P3 C49 C50 50.2(13) . . . . ?
C43 P3 C49 C50 -59.6(13) . . . . ?
Au3 P3 C49 C50 175.4(7) . . . . ?
C42 P3 C49 C54 -130.6(12) . . . . ?
C43 P3 C49 C54 119.6(12) . . . . ?
Au3 P3 C49 C54 -5.4(11) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
P3 C49 C50 C51 179.2(12) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
P3 C49 C54 C53 -179.2(12) . . . . ?
C42 P4 C55 C56 -48.9(14) . . . . ?
C61 P4 C55 C56 62.0(12) . . . . ?
Au4 P4 C55 C56 -169.4(8) . . . . ?
C42 P4 C55 C60 132.3(13) . . . . ?
C61 P4 C55 C60 -116.8(11) . . . . ?
Au4 P4 C55 C60 11.9(12) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
P4 C55 C56 C57 -178.8(13) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
P4 C55 C60 C59 178.7(13) . . . . ?
C42 P4 C61 C62 14.7(15) . . . . ?
C55 P4 C61 C62 -98.8(12) . . . . ?
Au4 P4 C61 C62 135.5(9) . . . . ?
C42 P4 C61 C66 -168.9(12) . . . . ?
C55 P4 C61 C66 77.5(12) . . . . ?
Au4 P4 C61 C66 -48.1(11) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
P4 C61 C62 C63 176.2(13) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
P4 C61 C66 C65 -176.5(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O6 0.91 2.36 3.14(3) 142.8 . yes
N2 H2A O4 0.91 2.57 3.41(3) 153.3 2_645 yes
N3 H3A O2 0.91 2.53 3.25(3) 136.5 . yes
C5 H5 O2 0.98 2.61 3.21(3) 119.5 . yes
C5 H7 O8 0.98 2.63 3.60(3) 171.9 2_756 yes
C10 H12 O4 0.98 2.54 3.15(3) 120.8 . yes

_refine_diff_density_max         1.675
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.175




### END ###


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2ni
_database_code_depnum_ccdc_archive 'CCDC 1972833'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Au2 N2 Ni O4 P2 S2, 7[H2 O]'
_chemical_formula_sum            'C34 H52 Au2 N2 Ni O11 P2 S2'
_chemical_formula_weight         1243.48

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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.5688(2)
_cell_length_b                   15.8075(3)
_cell_length_c                   16.1811(4)
_cell_angle_alpha                106.128(8)
_cell_angle_beta                 99.779(7)
_cell_angle_gamma                104.476(7)
_cell_volume                     2429.84(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8947
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.607
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16287
_diffrn_reflns_av_unetI/netI     0.1852
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.830
_reflns_number_total             14221
_reflns_number_gt                8635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_max     0.664
_reflns_Friedel_fraction_full    0.664

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 1995)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.097(14)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14221
_refine_ls_number_parameters     751
_refine_ls_number_restraints     807
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.92554(11) 1.15400(8) 0.32367(8) 0.0489(4) Uani 1 1 d . . . . .
Au2 Au 0.75388(11) 0.99356(8) 0.16284(7) 0.0452(4) Uani 1 1 d . . . . .
Au3 Au 0.26621(11) 0.68858(8) 0.48449(7) 0.0449(4) Uani 1 1 d . . . . .
Au4 Au 0.41890(10) 0.86235(8) 0.63229(7) 0.0427(4) Uani 1 1 d . . . . .
Ni1 Ni 0.7528(4) 0.9225(3) 0.3591(2) 0.0430(11) Uani 1 1 d . . . . .
Ni2 Ni 0.2637(4) 0.8870(3) 0.4136(3) 0.0456(11) Uani 1 1 d . . . . .
S1 S 0.8229(9) 1.0920(6) 0.4190(5) 0.044(2) Uani 1 1 d . . . . .
S2 S 0.8166(8) 0.8824(5) 0.2118(6) 0.047(2) Uani 1 1 d . . . . .
S3 S 0.3494(9) 0.7488(6) 0.3838(6) 0.049(2) Uani 1 1 d . . . . .
S4 S 0.3071(8) 0.9495(6) 0.5744(5) 0.043(2) Uani 1 1 d . . . . .
P1 P 1.0181(9) 1.2255(6) 0.2361(6) 0.043(2) Uani 1 1 d . . . . .
P2 P 0.6738(9) 1.0915(6) 0.1095(6) 0.046(2) Uani 1 1 d . . . . .
P3 P 0.1788(9) 0.6249(6) 0.5800(6) 0.045(2) Uani 1 1 d . . . . .
P4 P 0.5209(9) 0.7766(6) 0.6941(5) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.7118(19) 0.9353(13) 0.4841(12) 0.047(5) Uani 1 1 d . . . . .
O2 O 0.816(2) 0.9886(17) 0.6256(13) 0.071(7) Uani 1 1 d . . . . .
O3 O 0.5644(18) 0.9130(13) 0.2895(11) 0.042(4) Uani 1 1 d . . . . .
O4 O 0.391(2) 0.8218(13) 0.1685(12) 0.048(5) Uani 1 1 d . . . . .
O5 O 0.0813(19) 0.8048(13) 0.4094(13) 0.051(4) Uani 1 1 d . . . . .
O6 O -0.071(3) 0.6605(16) 0.3267(16) 0.098(10) Uani 1 1 d . . . . .
O7 O 0.2048(19) 1.0054(13) 0.4068(12) 0.051(4) Uani 1 1 d . . . . .
O8 O 0.2881(19) 1.1536(14) 0.4532(12) 0.048(5) Uani 1 1 d . . . . .
N1 N 0.934(2) 0.9418(17) 0.4360(15) 0.052(5) Uani 1 1 d . . . . .
H1A H 0.939004 0.887289 0.442745 0.063 Uiso 1 1 calc R U . . .
H1B H 1.000292 0.962061 0.410068 0.063 Uiso 1 1 calc R U . . .
N2 N 0.649(2) 0.7803(15) 0.3114(14) 0.047(4) Uani 1 1 d . . . . .
H2A H 0.708166 0.747653 0.313425 0.056 Uiso 1 1 calc R U . . .
H2B H 0.592202 0.766401 0.345828 0.056 Uiso 1 1 calc R U . . .
N3 N 0.179(2) 0.8336(17) 0.2776(15) 0.055(5) Uani 1 1 d . . . . .
H3A H 0.115895 0.859825 0.260268 0.066 Uiso 1 1 calc R U . . .
H3B H 0.242027 0.839037 0.246078 0.066 Uiso 1 1 calc R U . . .
N4 N 0.455(2) 0.9849(17) 0.4424(16) 0.056(5) Uani 1 1 d . . . . .
H4A H 0.519657 0.969044 0.473735 0.067 Uiso 1 1 calc R U . . .
H4B H 0.476597 0.989790 0.391556 0.067 Uiso 1 1 calc R U . . .
C1 C 0.966(3) 1.103(2) 0.5103(17) 0.042(6) Uani 1 1 d . . . . .
H1 H 1.052878 1.127495 0.496634 0.051 Uiso 1 1 calc R U . . .
H2 H 0.964280 1.147341 0.566815 0.051 Uiso 1 1 calc R U . . .
C2 C 0.953(3) 1.008(2) 0.5198(19) 0.047(5) Uani 1 1 d . . . . .
H3 H 1.032435 1.010020 0.564717 0.057 Uiso 1 1 calc R U . . .
C3 C 0.818(3) 0.973(2) 0.544(2) 0.044(5) Uani 1 1 d . . . . .
C4 C 0.668(4) 0.760(2) 0.154(2) 0.068(8) Uani 1 1 d . . . . .
C5 C 0.570(3) 0.755(2) 0.2188(18) 0.045(5) Uani 1 1 d . . . . .
H4 H 0.498953 0.693292 0.198343 0.054 Uiso 1 1 calc R U . . .
C6 C 0.505(3) 0.837(2) 0.2259(18) 0.042(5) Uani 1 1 d . . . . .
C7 C 0.745(3) 0.691(2) 0.161(2) 0.054(7) Uani 1 1 d . . . . .
H5 H 0.787348 0.703529 0.223209 0.080 Uiso 1 1 calc R U . . .
H6 H 0.681972 0.628043 0.134651 0.080 Uiso 1 1 calc R U . . .
H7 H 0.814692 0.698656 0.127965 0.080 Uiso 1 1 calc R U . . .
C8 C 0.594(3) 0.751(2) 0.060(2) 0.067(9) Uani 1 1 d . . . . .
H8 H 0.548188 0.797863 0.063156 0.100 Uiso 1 1 calc R U . . .
H9 H 0.660145 0.759491 0.024390 0.100 Uiso 1 1 calc R U . . .
H10 H 0.527425 0.688878 0.031076 0.100 Uiso 1 1 calc R U . . .
C9 C 0.903(3) 1.2613(18) 0.1666(17) 0.041(6) Uani 1 1 d . . . . .
H11 H 0.853645 1.293529 0.205221 0.049 Uiso 1 1 calc R U . . .
H12 H 0.958044 1.307961 0.146298 0.049 Uiso 1 1 calc R U . . .
C10 C 0.793(3) 1.186(2) 0.082(2) 0.056(7) Uani 1 1 d . . . . .
H13 H 0.839807 1.157431 0.039236 0.068 Uiso 1 1 calc R U . . .
H14 H 0.739106 1.217779 0.052186 0.068 Uiso 1 1 calc R U . . .
C11 C 1.1474(16) 1.3405(11) 0.3035(11) 0.043(6) Uani 1 1 d G . . . .
C12 C 1.2089(19) 1.3499(11) 0.3901(12) 0.036(6) Uani 1 1 d G . . . .
H15 H 1.173099 1.304870 0.415608 0.044 Uiso 1 1 calc R U . . .
C13 C 1.3229(19) 1.4252(12) 0.4392(9) 0.048(7) Uani 1 1 d G . . . .
H16 H 1.364974 1.431621 0.498364 0.058 Uiso 1 1 calc R U . . .
C14 C 1.3753(17) 1.4910(11) 0.4018(12) 0.040(6) Uani 1 1 d G . . . .
H17 H 1.453244 1.542504 0.435447 0.048 Uiso 1 1 calc R U . . .
C15 C 1.3138(19) 1.4816(12) 0.3153(12) 0.061(9) Uani 1 1 d G . . . .
H18 H 1.349638 1.526637 0.289773 0.074 Uiso 1 1 calc R U . . .
C16 C 1.1998(19) 1.4063(14) 0.2662(10) 0.059(9) Uani 1 1 d G . . . .
H19 H 1.157762 1.399886 0.207015 0.071 Uiso 1 1 calc R U . . .
C17 C 1.0932(19) 1.1637(14) 0.1585(12) 0.046(6) Uani 1 1 d G U . . .
C18 C 1.131(2) 1.0895(15) 0.1727(12) 0.057(8) Uani 1 1 d G . . . .
H20 H 1.109524 1.069063 0.220081 0.069 Uiso 1 1 calc R U . . .
C19 C 1.199(2) 1.0452(13) 0.1174(15) 0.093(12) Uani 1 1 d G . . . .
H21 H 1.224352 0.994561 0.127061 0.111 Uiso 1 1 calc R U . . .
C20 C 1.230(2) 1.0752(15) 0.0480(14) 0.060(8) Uani 1 1 d G . . . .
H22 H 1.276279 1.044906 0.010268 0.072 Uiso 1 1 calc R U . . .
C21 C 1.192(2) 1.1493(15) 0.0339(12) 0.081(11) Uani 1 1 d G . . . .
H23 H 1.213376 1.169753 -0.013507 0.097 Uiso 1 1 calc R U . . .
C22 C 1.124(2) 1.1936(12) 0.0892(14) 0.051(7) Uani 1 1 d G . . . .
H24 H 1.098546 1.244255 0.079512 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5431(19) 1.0259(15) 0.0037(12) 0.064(8) Uani 1 1 d G . . . .
C24 C 0.453(2) 0.9415(15) -0.0041(13) 0.071(8) Uani 1 1 d G . . . .
H25 H 0.461823 0.917572 0.043594 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3501(19) 0.8923(12) -0.0815(15) 0.068(8) Uani 1 1 d G . . . .
H26 H 0.288509 0.834596 -0.086795 0.082 Uiso 1 1 calc R U . . .
C26 C 0.3371(18) 0.9273(15) -0.1512(11) 0.069(8) Uani 1 1 d G . . . .
H27 H 0.266784 0.893633 -0.204185 0.083 Uiso 1 1 calc R U . . .
C27 C 0.427(2) 1.0117(16) -0.1435(12) 0.088(11) Uani 1 1 d G . . . .
H28 H 0.418376 1.035645 -0.191188 0.106 Uiso 1 1 calc R U . . .
C28 C 0.530(2) 1.0610(13) -0.0661(15) 0.075(9) Uani 1 1 d G . . . .
H29 H 0.591691 1.118622 -0.060799 0.090 Uiso 1 1 calc R U . . .
C29 C 0.593(2) 1.1576(15) 0.1812(14) 0.054(6) Uani 1 1 d G . . . .
C30 C 0.563(2) 1.2344(16) 0.1680(13) 0.077(9) Uani 1 1 d G . . . .
H30 H 0.587727 1.255077 0.121581 0.093 Uiso 1 1 calc R U . . .
C31 C 0.496(2) 1.2808(13) 0.2227(16) 0.080(9) Uani 1 1 d G . . . .
H31 H 0.475210 1.333257 0.213673 0.096 Uiso 1 1 calc R U . . .
C32 C 0.459(2) 1.2505(16) 0.2906(14) 0.071(8) Uani 1 1 d G . . . .
H32 H 0.413263 1.282213 0.327957 0.085 Uiso 1 1 calc R U . . .
C33 C 0.489(2) 1.1737(17) 0.3038(13) 0.083(10) Uani 1 1 d G . . . .
H33 H 0.463833 1.152988 0.350150 0.100 Uiso 1 1 calc R U . . .
C34 C 0.556(2) 1.1273(13) 0.2490(16) 0.078(9) Uani 1 1 d G . . . .
H34 H 0.576351 1.074805 0.258059 0.094 Uiso 1 1 calc R U . . .
C35 C 0.218(3) 0.682(2) 0.278(2) 0.058(7) Uani 1 1 d . . . . .
H35 H 0.258789 0.677119 0.226590 0.070 Uiso 1 1 calc R U . . .
H36 H 0.172783 0.619065 0.276964 0.070 Uiso 1 1 calc R U . . .
C36 C 0.115(3) 0.735(2) 0.271(2) 0.063(6) Uani 1 1 d . . . . .
H37 H 0.050354 0.702571 0.211228 0.076 Uiso 1 1 calc R U . . .
C37 C 0.035(3) 0.736(2) 0.338(2) 0.061(6) Uani 1 1 d . . . . .
C38 C 0.434(3) 1.0592(19) 0.5948(19) 0.046(6) Uani 1 1 d . . . . .
C39 C 0.440(3) 1.071(2) 0.4955(18) 0.050(5) Uani 1 1 d . . . . .
H38 H 0.516123 1.126439 0.500722 0.060 Uiso 1 1 calc R U . . .
C40 C 0.301(3) 1.074(2) 0.4487(18) 0.045(5) Uani 1 1 d . . . . .
C41 C 0.387(4) 1.146(2) 0.651(2) 0.078(10) Uani 1 1 d . . . . .
H39 H 0.292535 1.137538 0.622524 0.116 Uiso 1 1 calc R U . . .
H40 H 0.394135 1.146960 0.712442 0.116 Uiso 1 1 calc R U . . .
H41 H 0.444925 1.205087 0.651047 0.116 Uiso 1 1 calc R U . . .
C42 C 0.575(3) 1.067(2) 0.633(2) 0.056(7) Uani 1 1 d . . . . .
H42 H 0.597606 1.013986 0.597744 0.084 Uiso 1 1 calc R U . . .
H43 H 0.636222 1.124635 0.633204 0.084 Uiso 1 1 calc R U . . .
H44 H 0.585432 1.066507 0.694600 0.084 Uiso 1 1 calc R U . . .
C43 C 0.313(3) 0.610(2) 0.6627(19) 0.044(6) Uani 1 1 d . . . . .
H45 H 0.265189 0.569850 0.692277 0.053 Uiso 1 1 calc R U . . .
H46 H 0.362734 0.574876 0.627954 0.053 Uiso 1 1 calc R U . . .
C44 C 0.413(3) 0.6885(19) 0.732(2) 0.050(6) Uani 1 1 d . . . . .
H47 H 0.473296 0.664865 0.767395 0.059 Uiso 1 1 calc R U . . .
H48 H 0.366148 0.720360 0.772865 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0982(19) 0.7004(13) 0.6496(12) 0.053(6) Uani 1 1 d G . . . .
C46 C 0.070(2) 0.6833(12) 0.7252(13) 0.068(8) Uani 1 1 d G . . . .
H49 H 0.094963 0.635979 0.742588 0.081 Uiso 1 1 calc R U . . .
C47 C 0.004(2) 0.7354(14) 0.7755(11) 0.058(7) Uani 1 1 d G . . . .
H50 H -0.015992 0.723726 0.827160 0.070 Uiso 1 1 calc R U . . .
C48 C -0.0336(18) 0.8047(13) 0.7501(13) 0.055(7) Uani 1 1 d G . . . .
H51 H -0.078624 0.840313 0.784417 0.065 Uiso 1 1 calc R U . . .
C49 C -0.0049(18) 0.8218(12) 0.6745(14) 0.054(7) Uani 1 1 d G . . . .
H52 H -0.030302 0.869154 0.657100 0.065 Uiso 1 1 calc R U . . .
C50 C 0.0610(18) 0.7697(14) 0.6242(11) 0.047(6) Uani 1 1 d G . . . .
H53 H 0.080652 0.781407 0.572526 0.056 Uiso 1 1 calc R U . . .
C51 C 0.047(2) 0.5154(13) 0.5264(13) 0.054(6) Uani 1 1 d G . . . .
C52 C -0.025(2) 0.4964(14) 0.4394(14) 0.075(9) Uani 1 1 d G . . . .
H54 H -0.005038 0.541218 0.410748 0.090 Uiso 1 1 calc R U . . .
C53 C -0.125(2) 0.4118(16) 0.3944(11) 0.065(8) Uani 1 1 d G . . . .
H55 H -0.174096 0.398792 0.334978 0.078 Uiso 1 1 calc R U . . .
C54 C -0.154(2) 0.3462(13) 0.4364(15) 0.072(8) Uani 1 1 d G . . . .
H56 H -0.222755 0.288396 0.405619 0.087 Uiso 1 1 calc R U . . .
C55 C -0.083(3) 0.3652(15) 0.5234(15) 0.091(13) Uani 1 1 d G . . . .
H57 H -0.102358 0.320426 0.552031 0.109 Uiso 1 1 calc R U . . .
C56 C 0.018(2) 0.4498(17) 0.5684(11) 0.080(9) Uani 1 1 d G U . . .
H58 H 0.066701 0.462851 0.627802 0.096 Uiso 1 1 calc R U . . .
C57 C 0.6089(17) 0.7109(13) 0.6232(12) 0.038(5) Uani 1 1 d G . . . .
C58 C 0.6488(18) 0.6369(12) 0.6355(11) 0.040(6) Uani 1 1 d G . . . .
H59 H 0.627158 0.614125 0.681548 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7204(18) 0.5963(11) 0.5805(13) 0.043(6) Uani 1 1 d G . . . .
H60 H 0.747616 0.545708 0.588862 0.051 Uiso 1 1 calc R U . . .
C60 C 0.7520(18) 0.6296(14) 0.5131(12) 0.056(7) Uani 1 1 d G . . . .
H61 H 0.800918 0.601828 0.475482 0.067 Uiso 1 1 calc R U . . .
C61 C 0.712(2) 0.7036(14) 0.5008(11) 0.054(7) Uani 1 1 d G . . . .
H62 H 0.733761 0.726367 0.454787 0.064 Uiso 1 1 calc R U . . .
C62 C 0.6406(19) 0.7442(11) 0.5559(13) 0.051(7) Uani 1 1 d G . . . .
H63 H 0.613299 0.794785 0.547471 0.062 Uiso 1 1 calc R U . . .
C63 C 0.6527(17) 0.8476(14) 0.7961(11) 0.043(6) Uani 1 1 d G . . . .
C64 C 0.718(2) 0.9360(15) 0.7970(11) 0.077(11) Uani 1 1 d G . . . .
H64 H 0.692096 0.954447 0.747204 0.092 Uiso 1 1 calc R U . . .
C65 C 0.820(2) 0.9975(12) 0.8707(14) 0.065(8) Uani 1 1 d G . . . .
H65 H 0.864788 1.057972 0.871254 0.078 Uiso 1 1 calc R U . . .
C66 C 0.8579(18) 0.9706(14) 0.9435(11) 0.057(7) Uani 1 1 d G . . . .
H66 H 0.928010 1.012640 0.993873 0.069 Uiso 1 1 calc R U . . .
C67 C 0.793(2) 0.8822(15) 0.9427(11) 0.068(9) Uani 1 1 d G . . . .
H67 H 0.818541 0.863782 0.992441 0.082 Uiso 1 1 calc R U . . .
C68 C 0.690(2) 0.8207(11) 0.8690(13) 0.064(9) Uani 1 1 d G . . . .
H68 H 0.645851 0.760256 0.868392 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.248(9) . ?
Au1 S1 2.322(9) . ?
Au1 Au2 2.9874(16) . ?
Au2 P2 2.237(9) . ?
Au2 S2 2.309(8) . ?
Au3 P3 2.267(10) . ?
Au3 S3 2.295(10) . ?
Au3 Au4 2.9482(16) . ?
Au4 P4 2.263(8) . ?
Au4 S4 2.308(8) . ?
Ni1 N1 2.00(2) . ?
Ni1 O3 2.061(18) . ?
Ni1 N2 2.09(2) . ?
Ni1 O1 2.106(18) . ?
Ni1 S1 2.446(10) . ?
Ni1 S2 2.542(9) . ?
Ni2 O5 2.02(2) . ?
Ni2 N3 2.07(2) . ?
Ni2 N4 2.10(2) . ?
Ni2 O7 2.14(2) . ?
Ni2 S4 2.428(9) . ?
Ni2 S3 2.526(10) . ?
S1 C1 1.86(3) . ?
S2 C4 2.02(4) . ?
S3 C35 1.86(3) . ?
S4 C38 1.81(3) . ?
P1 C17 1.791(17) . ?
P1 C9 1.82(3) . ?
P1 C11 1.873(16) . ?
P2 C29 1.812(18) . ?
P2 C23 1.847(16) . ?
P2 C10 1.91(3) . ?
P3 C51 1.801(19) . ?
P3 C45 1.872(17) . ?
P3 C43 1.88(3) . ?
P4 C63 1.826(16) . ?
P4 C57 1.855(16) . ?
P4 C44 1.88(3) . ?
O1 C3 1.24(3) . ?
O2 C3 1.27(3) . ?
O3 C6 1.27(3) . ?
O4 C6 1.31(3) . ?
O5 C37 1.27(3) . ?
O6 C37 1.37(4) . ?
O7 C40 1.22(3) . ?
O8 C40 1.28(3) . ?
N1 C2 1.41(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C5 1.48(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C36 1.51(4) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C39 1.46(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C2 1.53(4) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.56(4) . ?
C2 H3 1.0000 . ?
C4 C7 1.53(4) . ?
C4 C8 1.54(4) . ?
C4 C5 1.59(4) . ?
C5 C6 1.59(4) . ?
C5 H4 1.0000 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 C10 1.58(4) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 H13 0.9900 . ?
C10 H14 0.9900 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H15 0.9500 . ?
C13 C14 1.3900 . ?
C13 H16 0.9500 . ?
C14 C15 1.3900 . ?
C14 H17 0.9500 . ?
C15 C16 1.3900 . ?
C15 H18 0.9500 . ?
C16 H19 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H20 0.9500 . ?
C19 C20 1.3900 . ?
C19 H21 0.9500 . ?
C20 C21 1.3900 . ?
C20 H22 0.9500 . ?
C21 C22 1.3900 . ?
C21 H23 0.9500 . ?
C22 H24 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H25 0.9500 . ?
C25 C26 1.3900 . ?
C25 H26 0.9500 . ?
C26 C27 1.3900 . ?
C26 H27 0.9500 . ?
C27 C28 1.3900 . ?
C27 H28 0.9500 . ?
C28 H29 0.9500 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.52(4) . ?
C35 H35 0.9900 . ?
C35 H36 0.9900 . ?
C36 C37 1.48(4) . ?
C36 H37 1.0000 . ?
C38 C42 1.47(4) . ?
C38 C41 1.67(4) . ?
C38 C39 1.68(4) . ?
C39 C40 1.55(4) . ?
C39 H38 1.0000 . ?
C41 H39 0.9800 . ?
C41 H40 0.9800 . ?
C41 H41 0.9800 . ?
C42 H42 0.9800 . ?
C42 H43 0.9800 . ?
C42 H44 0.9800 . ?
C43 C44 1.45(3) . ?
C43 H45 0.9900 . ?
C43 H46 0.9900 . ?
C44 H47 0.9900 . ?
C44 H48 0.9900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H49 0.9500 . ?
C47 C48 1.3900 . ?
C47 H50 0.9500 . ?
C48 C49 1.3900 . ?
C48 H51 0.9500 . ?
C49 C50 1.3900 . ?
C49 H52 0.9500 . ?
C50 H53 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H54 0.9500 . ?
C53 C54 1.3900 . ?
C53 H55 0.9500 . ?
C54 C55 1.3900 . ?
C54 H56 0.9500 . ?
C55 C56 1.3900 . ?
C55 H57 0.9500 . ?
C56 H58 0.9500 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H59 0.9500 . ?
C59 C60 1.3900 . ?
C59 H60 0.9500 . ?
C60 C61 1.3900 . ?
C60 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 H62 0.9500 . ?
C62 H63 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?

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 174.6(3) . . ?
P1 Au1 Au2 90.1(2) . . ?
S1 Au1 Au2 92.6(2) . . ?
P2 Au2 S2 174.6(3) . . ?
P2 Au2 Au1 89.1(2) . . ?
S2 Au2 Au1 95.3(2) . . ?
P3 Au3 S3 178.0(3) . . ?
P3 Au3 Au4 90.7(2) . . ?
S3 Au3 Au4 91.3(2) . . ?
P4 Au4 S4 176.9(3) . . ?
P4 Au4 Au3 86.9(2) . . ?
S4 Au4 Au3 93.6(2) . . ?
N1 Ni1 O3 174.5(9) . . ?
N1 Ni1 N2 107.6(10) . . ?
O3 Ni1 N2 76.2(8) . . ?
N1 Ni1 O1 78.0(9) . . ?
O3 Ni1 O1 98.1(7) . . ?
N2 Ni1 O1 91.3(8) . . ?
N1 Ni1 S1 82.7(8) . . ?
O3 Ni1 S1 93.0(6) . . ?
N2 Ni1 S1 166.5(7) . . ?
O1 Ni1 S1 82.3(6) . . ?
N1 Ni1 S2 96.3(7) . . ?
O3 Ni1 S2 88.1(5) . . ?
N2 Ni1 S2 82.0(7) . . ?
O1 Ni1 S2 169.5(6) . . ?
S1 Ni1 S2 105.9(3) . . ?
O5 Ni2 N3 79.8(9) . . ?
O5 Ni2 N4 169.5(9) . . ?
N3 Ni2 N4 110.1(10) . . ?
O5 Ni2 O7 97.6(8) . . ?
N3 Ni2 O7 85.0(9) . . ?
N4 Ni2 O7 80.1(9) . . ?
O5 Ni2 S4 88.9(6) . . ?
N3 Ni2 S4 165.8(7) . . ?
N4 Ni2 S4 80.8(7) . . ?
O7 Ni2 S4 88.1(6) . . ?
O5 Ni2 S3 89.9(6) . . ?
N3 Ni2 S3 83.3(7) . . ?
N4 Ni2 S3 94.7(7) . . ?
O7 Ni2 S3 164.8(6) . . ?
S4 Ni2 S3 105.3(3) . . ?
C1 S1 Au1 104.5(10) . . ?
C1 S1 Ni1 95.1(10) . . ?
Au1 S1 Ni1 109.8(3) . . ?
C4 S2 Au2 109.2(10) . . ?
C4 S2 Ni1 95.4(10) . . ?
Au2 S2 Ni1 97.6(3) . . ?
C35 S3 Au3 103.4(11) . . ?
C35 S3 Ni2 93.8(10) . . ?
Au3 S3 Ni2 97.6(3) . . ?
C38 S4 Au4 105.9(10) . . ?
C38 S4 Ni2 99.1(10) . . ?
Au4 S4 Ni2 106.9(3) . . ?
C17 P1 C9 103.1(12) . . ?
C17 P1 C11 107.6(10) . . ?
C9 P1 C11 100.5(11) . . ?
C17 P1 Au1 117.7(8) . . ?
C9 P1 Au1 114.8(10) . . ?
C11 P1 Au1 111.4(7) . . ?
C29 P2 C23 105.4(11) . . ?
C29 P2 C10 101.8(13) . . ?
C23 P2 C10 103.7(13) . . ?
C29 P2 Au2 114.6(9) . . ?
C23 P2 Au2 109.8(8) . . ?
C10 P2 Au2 120.1(11) . . ?
C51 P3 C45 104.4(11) . . ?
C51 P3 C43 108.8(12) . . ?
C45 P3 C43 104.7(11) . . ?
C51 P3 Au3 114.2(8) . . ?
C45 P3 Au3 112.0(8) . . ?
C43 P3 Au3 112.1(10) . . ?
C63 P4 C57 104.0(9) . . ?
C63 P4 C44 101.8(12) . . ?
C57 P4 C44 104.6(12) . . ?
C63 P4 Au4 112.4(8) . . ?
C57 P4 Au4 114.9(7) . . ?
C44 P4 Au4 117.5(10) . . ?
C3 O1 Ni1 110.4(18) . . ?
C6 O3 Ni1 114.1(17) . . ?
C37 O5 Ni2 111(2) . . ?
C40 O7 Ni2 107(2) . . ?
C2 N1 Ni1 108.8(18) . . ?
C2 N1 H1A 109.9 . . ?
Ni1 N1 H1A 109.9 . . ?
C2 N1 H1B 109.9 . . ?
Ni1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C5 N2 Ni1 108.4(18) . . ?
C5 N2 H2A 110.0 . . ?
Ni1 N2 H2A 110.0 . . ?
C5 N2 H2B 110.0 . . ?
Ni1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
C36 N3 Ni2 97.5(19) . . ?
C36 N3 H3A 112.3 . . ?
Ni2 N3 H3A 112.3 . . ?
C36 N3 H3B 112.3 . . ?
Ni2 N3 H3B 112.3 . . ?
H3A N3 H3B 109.9 . . ?
C39 N4 Ni2 104.1(18) . . ?
C39 N4 H4A 110.9 . . ?
Ni2 N4 H4A 110.9 . . ?
C39 N4 H4B 110.9 . . ?
Ni2 N4 H4B 110.9 . . ?
H4A N4 H4B 109.0 . . ?
C2 C1 S1 109.1(19) . . ?
C2 C1 H1 109.9 . . ?
S1 C1 H1 109.9 . . ?
C2 C1 H2 109.9 . . ?
S1 C1 H2 109.9 . . ?
H1 C1 H2 108.3 . . ?
N1 C2 C1 110(3) . . ?
N1 C2 C3 103(2) . . ?
C1 C2 C3 109(2) . . ?
N1 C2 H3 111.7 . . ?
C1 C2 H3 111.7 . . ?
C3 C2 H3 111.7 . . ?
O1 C3 O2 121(3) . . ?
O1 C3 C2 119(3) . . ?
O2 C3 C2 120(3) . . ?
C7 C4 C8 116(3) . . ?
C7 C4 C5 107(3) . . ?
C8 C4 C5 113(3) . . ?
C7 C4 S2 102(2) . . ?
C8 C4 S2 111(2) . . ?
C5 C4 S2 107(2) . . ?
N2 C5 C6 102(2) . . ?
N2 C5 C4 111(2) . . ?
C6 C5 C4 109(2) . . ?
N2 C5 H4 111.7 . . ?
C6 C5 H4 111.7 . . ?
C4 C5 H4 111.7 . . ?
O3 C6 O4 123(3) . . ?
O3 C6 C5 118(2) . . ?
O4 C6 C5 119(2) . . ?
C4 C7 H5 109.5 . . ?
C4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C4 C7 H7 109.5 . . ?
H5 C7 H7 109.5 . . ?
H6 C7 H7 109.5 . . ?
C4 C8 H8 109.5 . . ?
C4 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C4 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C10 C9 P1 120(2) . . ?
C10 C9 H11 107.4 . . ?
P1 C9 H11 107.4 . . ?
C10 C9 H12 107.4 . . ?
P1 C9 H12 107.4 . . ?
H11 C9 H12 106.9 . . ?
C9 C10 P2 113(2) . . ?
C9 C10 H13 109.0 . . ?
P2 C10 H13 109.0 . . ?
C9 C10 H14 109.0 . . ?
P2 C10 H14 109.0 . . ?
H13 C10 H14 107.8 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 116.1(11) . . ?
C16 C11 P1 122.8(11) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H15 120.0 . . ?
C11 C12 H15 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H16 120.0 . . ?
C14 C13 H16 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H17 120.0 . . ?
C13 C14 H17 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H18 120.0 . . ?
C16 C15 H18 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H19 120.0 . . ?
C11 C16 H19 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 119.1(13) . . ?
C22 C17 P1 120.7(13) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H20 120.0 . . ?
C17 C18 H20 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H21 120.0 . . ?
C20 C19 H21 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H22 120.0 . . ?
C19 C20 H22 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H23 120.0 . . ?
C20 C21 H23 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H24 120.0 . . ?
C17 C22 H24 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P2 118.6(14) . . ?
C28 C23 P2 121.4(14) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H25 120.0 . . ?
C23 C24 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H26 120.0 . . ?
C26 C25 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H27 120.0 . . ?
C25 C26 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H28 120.0 . . ?
C28 C27 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H29 120.0 . . ?
C23 C28 H29 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P2 122.1(16) . . ?
C34 C29 P2 117.8(16) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 S3 107(2) . . ?
C36 C35 H35 110.3 . . ?
S3 C35 H35 110.3 . . ?
C36 C35 H36 110.3 . . ?
S3 C35 H36 110.3 . . ?
H35 C35 H36 108.5 . . ?
C37 C36 N3 107(3) . . ?
C37 C36 C35 115(3) . . ?
N3 C36 C35 113(3) . . ?
C37 C36 H37 107.0 . . ?
N3 C36 H37 107.0 . . ?
C35 C36 H37 107.0 . . ?
O5 C37 O6 122(3) . . ?
O5 C37 C36 116(3) . . ?
O6 C37 C36 121(3) . . ?
C42 C38 C41 113(3) . . ?
C42 C38 C39 103(2) . . ?
C41 C38 C39 107(2) . . ?
C42 C38 S4 116(2) . . ?
C41 C38 S4 110(2) . . ?
C39 C38 S4 107.4(19) . . ?
N4 C39 C40 106(2) . . ?
N4 C39 C38 105(2) . . ?
C40 C39 C38 110(2) . . ?
N4 C39 H38 112.1 . . ?
C40 C39 H38 112.1 . . ?
C38 C39 H38 112.1 . . ?
O7 C40 O8 118(3) . . ?
O7 C40 C39 124(3) . . ?
O8 C40 C39 118(3) . . ?
C38 C41 H39 109.5 . . ?
C38 C41 H40 109.5 . . ?
H39 C41 H40 109.5 . . ?
C38 C41 H41 109.5 . . ?
H39 C41 H41 109.5 . . ?
H40 C41 H41 109.5 . . ?
C38 C42 H42 109.5 . . ?
C38 C42 H43 109.5 . . ?
H42 C42 H43 109.5 . . ?
C38 C42 H44 109.5 . . ?
H42 C42 H44 109.5 . . ?
H43 C42 H44 109.5 . . ?
C44 C43 P3 122(2) . . ?
C44 C43 H45 106.8 . . ?
P3 C43 H45 106.8 . . ?
C44 C43 H46 106.8 . . ?
P3 C43 H46 106.8 . . ?
H45 C43 H46 106.7 . . ?
C43 C44 P4 116(2) . . ?
C43 C44 H47 108.3 . . ?
P4 C44 H47 108.3 . . ?
C43 C44 H48 108.3 . . ?
P4 C44 H48 108.3 . . ?
H47 C44 H48 107.4 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P3 119.0(13) . . ?
C50 C45 P3 121.0(13) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H49 120.0 . . ?
C47 C46 H49 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H50 120.0 . . ?
C46 C47 H50 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H51 120.0 . . ?
C49 C48 H51 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H52 120.0 . . ?
C50 C49 H52 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H53 120.0 . . ?
C45 C50 H53 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P3 117.9(14) . . ?
C56 C51 P3 122.1(14) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H54 120.0 . . ?
C51 C52 H54 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H55 120.0 . . ?
C52 C53 H55 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H56 120.0 . . ?
C55 C54 H56 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H57 120.0 . . ?
C54 C55 H57 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H58 120.0 . . ?
C51 C56 H58 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P4 125.4(12) . . ?
C62 C57 P4 114.5(12) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H59 120.0 . . ?
C59 C58 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H60 120.0 . . ?
C58 C59 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H61 120.0 . . ?
C61 C60 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H62 120.0 . . ?
C62 C61 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H63 120.0 . . ?
C57 C62 H63 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P4 113.9(13) . . ?
C68 C63 P4 126.1(13) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?

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
Au1 S1 C1 C2 -125.3(18) . . . . ?
Ni1 S1 C1 C2 -13(2) . . . . ?
Ni1 N1 C2 C1 -68(3) . . . . ?
Ni1 N1 C2 C3 48(3) . . . . ?
S1 C1 C2 N1 50(3) . . . . ?
S1 C1 C2 C3 -61(3) . . . . ?
Ni1 O1 C3 O2 180(2) . . . . ?
Ni1 O1 C3 C2 3(3) . . . . ?
N1 C2 C3 O1 -34(4) . . . . ?
C1 C2 C3 O1 83(3) . . . . ?
N1 C2 C3 O2 150(3) . . . . ?
C1 C2 C3 O2 -94(3) . . . . ?
Ni1 N2 C5 C6 -45(2) . . . . ?
Ni1 N2 C5 C4 71(2) . . . . ?
C7 C4 C5 N2 60(3) . . . . ?
C8 C4 C5 N2 -170(3) . . . . ?
S2 C4 C5 N2 -48(3) . . . . ?
C7 C4 C5 C6 171(2) . . . . ?
C8 C4 C5 C6 -59(3) . . . . ?
S2 C4 C5 C6 63(3) . . . . ?
Ni1 O3 C6 O4 -173(2) . . . . ?
Ni1 O3 C6 C5 10(3) . . . . ?
N2 C5 C6 O3 24(3) . . . . ?
C4 C5 C6 O3 -93(3) . . . . ?
N2 C5 C6 O4 -154(2) . . . . ?
C4 C5 C6 O4 89(3) . . . . ?
C17 P1 C9 C10 54(2) . . . . ?
C11 P1 C9 C10 166(2) . . . . ?
Au1 P1 C9 C10 -75(2) . . . . ?
P1 C9 C10 P2 58(3) . . . . ?
C17 P1 C11 C12 -104.8(13) . . . . ?
C9 P1 C11 C12 147.6(13) . . . . ?
Au1 P1 C11 C12 25.6(12) . . . . ?
C17 P1 C11 C16 62.7(14) . . . . ?
C9 P1 C11 C16 -44.9(14) . . . . ?
Au1 P1 C11 C16 -166.9(9) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 167.9(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 -167.0(15) . . . . ?
C9 P1 C17 C18 -147.6(13) . . . . ?
C11 P1 C17 C18 106.7(13) . . . . ?
Au1 P1 C17 C18 -20.1(13) . . . . ?
C9 P1 C17 C22 37.6(15) . . . . ?
C11 P1 C17 C22 -68.1(14) . . . . ?
Au1 P1 C17 C22 165.1(9) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
P1 C17 C18 C19 -174.9(15) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
P1 C17 C22 C21 174.8(15) . . . . ?
C29 P2 C23 C24 -84.7(15) . . . . ?
C10 P2 C23 C24 168.7(14) . . . . ?
Au2 P2 C23 C24 39.2(13) . . . . ?
C29 P2 C23 C28 92.7(15) . . . . ?
C10 P2 C23 C28 -13.9(17) . . . . ?
Au2 P2 C23 C28 -143.4(11) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
P2 C23 C24 C25 177.4(16) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
P2 C23 C28 C27 -177.3(17) . . . . ?
C23 P2 C29 C30 -72.8(15) . . . . ?
C10 P2 C29 C30 35.2(16) . . . . ?
Au2 P2 C29 C30 166.4(10) . . . . ?
C23 P2 C29 C34 104.9(14) . . . . ?
C10 P2 C29 C34 -147.2(13) . . . . ?
Au2 P2 C29 C34 -16.0(14) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
P2 C29 C30 C31 177.6(16) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
P2 C29 C34 C33 -177.7(15) . . . . ?
Au3 S3 C35 C36 89(2) . . . . ?
Ni2 S3 C35 C36 -10(2) . . . . ?
Ni2 N3 C36 C37 52(3) . . . . ?
Ni2 N3 C36 C35 -76(3) . . . . ?
S3 C35 C36 C37 -67(3) . . . . ?
S3 C35 C36 N3 56(3) . . . . ?
Ni2 O5 C37 O6 165(3) . . . . ?
Ni2 O5 C37 C36 -4(4) . . . . ?
N3 C36 C37 O5 -35(4) . . . . ?
C35 C36 C37 O5 92(4) . . . . ?
N3 C36 C37 O6 156(3) . . . . ?
C35 C36 C37 O6 -78(4) . . . . ?
Au4 S4 C38 C42 5(3) . . . . ?
Ni2 S4 C38 C42 -105(2) . . . . ?
Au4 S4 C38 C41 -124.6(19) . . . . ?
Ni2 S4 C38 C41 124.9(19) . . . . ?
Au4 S4 C38 C39 119.7(17) . . . . ?
Ni2 S4 C38 C39 9.1(19) . . . . ?
Ni2 N4 C39 C40 -43(2) . . . . ?
Ni2 N4 C39 C38 73(2) . . . . ?
C42 C38 C39 N4 72(3) . . . . ?
C41 C38 C39 N4 -169(2) . . . . ?
S4 C38 C39 N4 -51(3) . . . . ?
C42 C38 C39 C40 -175(3) . . . . ?
C41 C38 C39 C40 -56(3) . . . . ?
S4 C38 C39 C40 62(3) . . . . ?
Ni2 O7 C40 O8 180(2) . . . . ?
Ni2 O7 C40 C39 1(3) . . . . ?
N4 C39 C40 O7 30(4) . . . . ?
C38 C39 C40 O7 -82(3) . . . . ?
N4 C39 C40 O8 -148(3) . . . . ?
C38 C39 C40 O8 99(3) . . . . ?
C51 P3 C43 C44 -163(2) . . . . ?
C45 P3 C43 C44 -52(3) . . . . ?
Au3 P3 C43 C44 69(3) . . . . ?
P3 C43 C44 P4 -58(3) . . . . ?
C63 P4 C44 C43 -169(2) . . . . ?
C57 P4 C44 C43 -60(2) . . . . ?
Au4 P4 C44 C43 68(2) . . . . ?
C51 P3 C45 C46 71.5(13) . . . . ?
C43 P3 C45 C46 -42.8(15) . . . . ?
Au3 P3 C45 C46 -164.5(8) . . . . ?
C51 P3 C45 C50 -105.3(13) . . . . ?
C43 P3 C45 C50 140.5(14) . . . . ?
Au3 P3 C45 C50 18.7(13) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
P3 C45 C46 C47 -176.8(14) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
P3 C45 C50 C49 176.7(15) . . . . ?
C45 P3 C51 C52 98.7(13) . . . . ?
C43 P3 C51 C52 -150.0(14) . . . . ?
Au3 P3 C51 C52 -23.9(13) . . . . ?
C45 P3 C51 C56 -83.1(15) . . . . ?
C43 P3 C51 C56 28.3(17) . . . . ?
Au3 P3 C51 C56 154.3(11) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P3 C51 C52 C53 178.3(16) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P3 C51 C56 C55 -178.2(16) . . . . ?
C63 P4 C57 C58 73.9(14) . . . . ?
C44 P4 C57 C58 -32.6(15) . . . . ?
Au4 P4 C57 C58 -162.9(8) . . . . ?
C63 P4 C57 C62 -102.9(11) . . . . ?
C44 P4 C57 C62 150.6(12) . . . . ?
Au4 P4 C57 C62 20.3(11) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
P4 C57 C58 C59 -176.7(14) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
P4 C57 C62 C61 177.0(13) . . . . ?
C57 P4 C63 C64 93.5(12) . . . . ?
C44 P4 C63 C64 -157.9(13) . . . . ?
Au4 P4 C63 C64 -31.3(12) . . . . ?
C57 P4 C63 C68 -86.5(15) . . . . ?
C44 P4 C63 C68 22.1(17) . . . . ?
Au4 P4 C63 C68 148.7(11) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
P4 C63 C64 C65 180.0(14) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
P4 C63 C68 C67 -180.0(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O5 0.91 2.26 2.95(3) 131.6 1_655 yes
N1 H1B O7 0.91 2.11 2.95(3) 152.3 1_655 yes
N2 H2B S3 0.91 2.70 3.52(3) 150.2 . yes
N3 H3B O4 0.91 2.20 3.10(3) 167.9 . yes
N4 H4A O1 0.91 2.22 3.03(3) 148.7 . yes
N4 H4B O3 0.91 2.24 2.97(3) 136.6 . yes
C7 H5 O6 0.98 2.41 3.27(4) 146.3 1_655 yes
C8 H8 O4 0.98 2.59 3.22(4) 121.8 . yes
C42 H42 O1 0.98 2.57 3.48(4) 154.4 . yes
C42 H42 O2 0.98 2.43 3.10(4) 125.2 . yes

_refine_diff_density_max         2.616
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.194




### END ###


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2zn
_database_code_depnum_ccdc_archive 'CCDC 1972835'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Au2 N2 O4 P2 S2 Zn, 7[H2 O]'
_chemical_formula_sum            'C34 H52 Au2 N2 O11 P2 S2 Zn'
_chemical_formula_weight         1250.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4752 3.6043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2592 0.5329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0345 0.0306 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0440 0.0405 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.3527(8)
_cell_length_b                   15.3022(13)
_cell_length_c                   15.8338(13)
_cell_angle_alpha                104.376(7)
_cell_angle_beta                 101.422(7)
_cell_angle_gamma                102.993(7)
_cell_volume                     2280.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31120
_cell_measurement_theta_min      0.80
_cell_measurement_theta_max      15.72

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.615
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.4117
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_monochromator  Si(311)
_diffrn_measurement_device_type  'Rigaku Mercury2CCD detector'
_diffrn_measurement_method       /w
_diffrn_detector_area_resol_mean 14.69
_diffrn_reflns_number            50520
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.798
_diffrn_reflns_theta_max         15.505
_diffrn_reflns_theta_full        14.301
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             20296
_reflns_number_gt                11994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.945

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation, 1995)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1791P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3266 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         20296
_refine_ls_number_parameters     751
_refine_ls_number_restraints     847
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1183
_refine_ls_wR_factor_ref         0.3162
_refine_ls_wR_factor_gt          0.2869
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.91806(12) 1.15707(10) 0.32320(10) 0.0401(4) Uani 1 1 d . . . . .
Au2 Au 0.75602(14) 0.99728(13) 0.15348(11) 0.0550(5) Uani 1 1 d . . . . .
Au3 Au 0.27168(16) 0.68410(12) 0.48417(12) 0.0542(5) Uani 1 1 d . . . . .
Au4 Au 0.42254(15) 0.85904(11) 0.63524(10) 0.0475(5) Uani 1 1 d . . . . .
Zn1 Zn 0.7465(4) 0.9194(4) 0.3538(3) 0.0482(12) Uani 1 1 d . . . . .
Zn2 Zn 0.2580(5) 0.8853(4) 0.4082(4) 0.0481(12) Uani 1 1 d . . . . .
S1 S 0.7995(9) 1.0977(7) 0.4166(7) 0.039(2) Uani 1 1 d . . . . .
S2 S 0.8130(12) 0.8760(9) 0.2015(8) 0.058(3) Uani 1 1 d . . . . .
S3 S 0.3446(12) 0.7375(9) 0.3738(9) 0.056(3) Uani 1 1 d . . . . .
S4 S 0.3014(10) 0.9515(8) 0.5760(8) 0.048(2) Uani 1 1 d . . . . .
P1 P 1.0365(12) 1.2286(9) 0.2406(8) 0.048(3) Uani 1 1 d . . . . .
P2 P 0.6875(14) 1.1061(13) 0.1005(9) 0.070(4) Uani 1 1 d . . . . .
P3 P 0.1914(12) 0.6261(10) 0.5864(10) 0.057(3) Uani 1 1 d . . . . .
P4 P 0.5344(14) 0.7715(10) 0.6993(9) 0.055(3) Uani 1 1 d . . . . .
O1 O 0.697(2) 0.9166(19) 0.4793(18) 0.044(5) Uani 1 1 d . . . . .
O2 O 0.810(3) 0.986(2) 0.6289(19) 0.051(6) Uani 1 1 d . . . . .
O3 O 0.550(3) 0.914(2) 0.2805(19) 0.052(5) Uani 1 1 d . . . . .
O4 O 0.376(3) 0.817(3) 0.168(2) 0.067(8) Uani 1 1 d . . . . .
O5 O 0.061(3) 0.796(2) 0.405(2) 0.053(5) Uani 1 1 d . . . . .
O6 O -0.083(4) 0.664(3) 0.324(3) 0.077(10) Uani 1 1 d . . . . .
O7 O 0.197(3) 1.007(2) 0.3945(19) 0.048(5) Uani 1 1 d . . . . .
O8 O 0.295(3) 1.168(2) 0.451(2) 0.061(7) Uani 1 1 d . . . . .
N1 N 0.940(3) 0.949(2) 0.437(2) 0.047(5) Uani 1 1 d D . . . .
H1A H 0.958825 0.895037 0.442542 0.056 Uiso 1 1 calc R U . . .
H1B H 1.004637 0.979867 0.414910 0.056 Uiso 1 1 calc R U . . .
N2 N 0.646(3) 0.767(3) 0.303(2) 0.055(5) Uani 1 1 d D . . . .
H2A H 0.708291 0.733462 0.299768 0.066 Uiso 1 1 calc R U . . .
H2B H 0.591576 0.747923 0.337625 0.066 Uiso 1 1 calc R U . . .
N3 N 0.152(3) 0.825(2) 0.268(2) 0.055(5) Uani 1 1 d D . . . .
H3A H 0.083048 0.849763 0.251926 0.066 Uiso 1 1 calc R U . . .
H3B H 0.210325 0.830036 0.232334 0.066 Uiso 1 1 calc R U . . .
N4 N 0.448(3) 0.980(2) 0.443(3) 0.053(5) Uani 1 1 d D . . . .
H4A H 0.510881 0.962472 0.478318 0.064 Uiso 1 1 calc R U . . .
H4B H 0.474790 0.984878 0.392607 0.064 Uiso 1 1 calc R U . . .
C1 C 0.936(4) 1.104(3) 0.511(3) 0.047(7) Uani 1 1 d . . . . .
H1 H 1.025040 1.133910 0.501849 0.056 Uiso 1 1 calc R U . . .
H2 H 0.925977 1.145639 0.566824 0.056 Uiso 1 1 calc R U . . .
C2 C 0.939(3) 1.009(3) 0.525(2) 0.044(5) Uani 1 1 d D . . . .
H3 H 1.020752 1.015367 0.574297 0.053 Uiso 1 1 calc R U . . .
C3 C 0.804(3) 0.965(3) 0.544(3) 0.040(5) Uani 1 1 d . . . . .
C4 C 0.666(6) 0.772(4) 0.144(4) 0.077(9) Uani 1 1 d . . . . .
C5 C 0.561(4) 0.759(3) 0.209(2) 0.058(6) Uani 1 1 d D . . . .
H4 H 0.489807 0.695918 0.182440 0.070 Uiso 1 1 calc R U . . .
C6 C 0.491(4) 0.842(4) 0.218(3) 0.060(6) Uani 1 1 d . . . . .
C7 C 0.556(5) 0.751(5) 0.050(4) 0.088(11) Uani 1 1 d . U . . .
H5 H 0.519304 0.804907 0.051214 0.132 Uiso 1 1 calc R U . . .
H6 H 0.601592 0.741425 0.000882 0.132 Uiso 1 1 calc R U . . .
H7 H 0.481285 0.694496 0.039582 0.132 Uiso 1 1 calc R U . . .
C8 C 0.713(7) 0.686(5) 0.133(5) 0.099(13) Uani 1 1 d . . . . .
H8 H 0.781025 0.692034 0.187942 0.148 Uiso 1 1 calc R U . . .
H9 H 0.633775 0.630758 0.120360 0.148 Uiso 1 1 calc R U . . .
H10 H 0.754082 0.677687 0.081660 0.148 Uiso 1 1 calc R U . . .
C9 C 0.931(5) 1.269(4) 0.160(3) 0.062(8) Uani 1 1 d . . . . .
H11 H 0.883886 1.309427 0.194012 0.074 Uiso 1 1 calc R U . . .
H12 H 0.993720 1.309922 0.136441 0.074 Uiso 1 1 calc R U . . .
C10 C 0.832(5) 1.203(5) 0.086(4) 0.078(10) Uani 1 1 d . . . . .
H13 H 0.880895 1.170388 0.047140 0.094 Uiso 1 1 calc R U . . .
H14 H 0.785287 1.238427 0.051701 0.094 Uiso 1 1 calc R U . . .
C11 C 1.171(2) 1.3333(16) 0.3116(17) 0.056(7) Uani 1 1 d G . . . .
C12 C 1.222(3) 1.3466(17) 0.4034(18) 0.050(7) Uani 1 1 d G . . . .
H15 H 1.182874 1.301390 0.429886 0.060 Uiso 1 1 calc R U . . .
C13 C 1.329(3) 1.426(2) 0.4563(15) 0.059(8) Uani 1 1 d G . . . .
H16 H 1.363499 1.435076 0.519092 0.071 Uiso 1 1 calc R U . . .
C14 C 1.386(2) 1.4921(17) 0.4175(19) 0.058(8) Uani 1 1 d G . . . .
H17 H 1.459138 1.546408 0.453750 0.069 Uiso 1 1 calc R U . . .
C15 C 1.335(3) 1.4789(17) 0.3257(19) 0.061(8) Uani 1 1 d G . . . .
H18 H 1.374150 1.524057 0.299203 0.073 Uiso 1 1 calc R U . . .
C16 C 1.228(3) 1.399(2) 0.2727(15) 0.058(8) Uani 1 1 d G . . . .
H19 H 1.193523 1.390373 0.209996 0.070 Uiso 1 1 calc R U . . .
C17 C 1.104(3) 1.1499(18) 0.1682(18) 0.043(6) Uani 1 1 d G . . . .
C18 C 1.136(3) 1.0780(18) 0.1994(16) 0.035(5) Uani 1 1 d G U . . .
H20 H 1.103324 1.063781 0.247872 0.042 Uiso 1 1 calc R U . . .
C19 C 1.216(3) 1.027(2) 0.160(2) 0.065(12) Uani 1 1 d G . . . .
H21 H 1.237198 0.977767 0.181260 0.078 Uiso 1 1 calc R U . . .
C20 C 1.263(4) 1.048(2) 0.089(2) 0.100(18) Uani 1 1 d G . . . .
H22 H 1.317760 1.012802 0.061982 0.120 Uiso 1 1 calc R U . . .
C21 C 1.232(3) 1.120(2) 0.0577(18) 0.052(8) Uani 1 1 d G . . . .
H23 H 1.264444 1.133850 0.009313 0.062 Uiso 1 1 calc R U . . .
C22 C 1.152(3) 1.1707(19) 0.0973(19) 0.073(13) Uani 1 1 d G . . . .
H24 H 1.130571 1.219863 0.075923 0.087 Uiso 1 1 calc R U . . .
C23 C 0.555(4) 1.064(4) -0.006(3) 0.088(10) Uani 1 1 d G U . . .
C24 C 0.492(5) 0.969(3) -0.050(3) 0.109(19) Uani 1 1 d G . . . .
H25 H 0.519717 0.923244 -0.025281 0.130 Uiso 1 1 calc R U . . .
C25 C 0.389(4) 0.940(3) -0.130(3) 0.095(12) Uani 1 1 d G . . . .
H26 H 0.345643 0.874654 -0.160741 0.114 Uiso 1 1 calc R U . . .
C26 C 0.348(4) 1.007(4) -0.167(2) 0.118(19) Uani 1 1 d G . . . .
H27 H 0.277262 0.986788 -0.221711 0.141 Uiso 1 1 calc R U . . .
C27 C 0.411(6) 1.102(4) -0.122(3) 0.116(18) Uani 1 1 d G . . . .
H28 H 0.382956 1.147513 -0.147223 0.139 Uiso 1 1 calc R U . . .
C28 C 0.514(6) 1.131(3) -0.042(3) 0.18(5) Uani 1 1 d G . . . .
H29 H 0.557032 1.196105 -0.011762 0.218 Uiso 1 1 calc R U . . .
C29 C 0.614(4) 1.177(3) 0.177(2) 0.079(9) Uani 1 1 d G . . . .
C30 C 0.604(4) 1.265(3) 0.174(3) 0.12(2) Uani 1 1 d G . . . .
H64 H 0.640610 1.292522 0.132862 0.144 Uiso 1 1 calc R U . . .
C31 C 0.541(4) 1.314(2) 0.231(3) 0.087(10) Uani 1 1 d G U . . .
H65 H 0.533615 1.374150 0.229558 0.105 Uiso 1 1 calc R U . . .
C32 C 0.487(4) 1.274(3) 0.292(2) 0.093(13) Uani 1 1 d G . . . .
H66 H 0.443848 1.307093 0.330973 0.112 Uiso 1 1 calc R U . . .
C33 C 0.498(4) 1.186(3) 0.295(2) 0.085(12) Uani 1 1 d G . . . .
H67 H 0.461075 1.158408 0.335691 0.102 Uiso 1 1 calc R U . . .
C34 C 0.561(3) 1.137(2) 0.237(2) 0.069(10) Uani 1 1 d G . . . .
H68 H 0.568071 1.076779 0.238996 0.082 Uiso 1 1 calc R U . . .
C35 C 0.208(4) 0.678(3) 0.279(3) 0.053(8) Uani 1 1 d . . . . .
H30 H 0.242287 0.668778 0.224678 0.064 Uiso 1 1 calc R U . . .
H31 H 0.165798 0.614270 0.283165 0.064 Uiso 1 1 calc R U . . .
C36 C 0.100(5) 0.726(3) 0.269(4) 0.064(6) Uani 1 1 d D . . . .
H32 H 0.035288 0.691299 0.207663 0.077 Uiso 1 1 calc R U . . .
C37 C 0.012(5) 0.733(4) 0.334(3) 0.061(7) Uani 1 1 d . . . . .
C38 C 0.423(4) 1.064(3) 0.584(3) 0.045(6) Uani 1 1 d . . . . .
C39 C 0.433(4) 1.071(3) 0.493(3) 0.051(5) Uani 1 1 d D . . . .
H33 H 0.512311 1.125377 0.498127 0.061 Uiso 1 1 calc R U . . .
C40 C 0.297(4) 1.079(3) 0.444(3) 0.053(6) Uani 1 1 d . . . . .
C41 C 0.363(5) 1.139(4) 0.633(3) 0.061(9) Uani 1 1 d . . . . .
H34 H 0.357618 1.130927 0.691893 0.092 Uiso 1 1 calc R U . . .
H35 H 0.421849 1.201543 0.641516 0.092 Uiso 1 1 calc R U . . .
H36 H 0.270075 1.130609 0.596355 0.092 Uiso 1 1 calc R U . . .
C42 C 0.568(4) 1.075(4) 0.637(3) 0.057(8) Uani 1 1 d . . . . .
H37 H 0.566458 1.071046 0.697853 0.085 Uiso 1 1 calc R U . . .
H38 H 0.602663 1.025841 0.606141 0.085 Uiso 1 1 calc R U . . .
H39 H 0.627443 1.137243 0.642606 0.085 Uiso 1 1 calc R U . . .
C43 C 0.311(5) 0.595(4) 0.666(4) 0.064(7) Uani 1 1 d . . . . .
H40 H 0.259212 0.562661 0.700609 0.077 Uiso 1 1 calc R U . . .
H41 H 0.350951 0.550218 0.630905 0.077 Uiso 1 1 calc R U . . .
C44 C 0.427(5) 0.677(3) 0.731(3) 0.057(7) Uani 1 1 d . U . . .
H42 H 0.491566 0.648431 0.762332 0.068 Uiso 1 1 calc R U . . .
H43 H 0.386993 0.708416 0.777484 0.068 Uiso 1 1 calc R U . . .
C45 C 0.107(4) 0.699(2) 0.653(2) 0.074(10) Uani 1 1 d G . . . .
C46 C 0.089(4) 0.688(3) 0.735(3) 0.102(18) Uani 1 1 d G . . . .
H44 H 0.115464 0.639385 0.755089 0.122 Uiso 1 1 calc R U . . .
C47 C 0.032(4) 0.748(3) 0.787(2) 0.081(13) Uani 1 1 d G . . . .
H45 H 0.019939 0.740463 0.843096 0.097 Uiso 1 1 calc R U . . .
C48 C -0.006(4) 0.819(2) 0.758(2) 0.086(16) Uani 1 1 d G . . . .
H46 H -0.044854 0.860054 0.793413 0.104 Uiso 1 1 calc R U . . .
C49 C 0.012(3) 0.8300(19) 0.676(2) 0.047(7) Uani 1 1 d G . . . .
H47 H -0.014123 0.878566 0.655721 0.057 Uiso 1 1 calc R U . . .
C50 C 0.069(4) 0.770(2) 0.6236(19) 0.077(14) Uani 1 1 d G . . . .
H48 H 0.081403 0.777488 0.567712 0.092 Uiso 1 1 calc R U . . .
C51 C 0.053(3) 0.513(2) 0.525(3) 0.075(8) Uani 1 1 d G U . . .
C52 C -0.011(3) 0.493(2) 0.434(3) 0.069(8) Uani 1 1 d G . . . .
H49 H 0.021384 0.534370 0.401616 0.082 Uiso 1 1 calc R U . . .
C53 C -0.121(3) 0.412(3) 0.389(2) 0.092(12) Uani 1 1 d G . . . .
H50 H -0.164055 0.398870 0.327036 0.111 Uiso 1 1 calc R U . . .
C54 C -0.167(3) 0.352(2) 0.437(3) 0.088(11) Uani 1 1 d G . . . .
H51 H -0.242614 0.296896 0.406264 0.106 Uiso 1 1 calc R U . . .
C55 C -0.104(4) 0.372(3) 0.528(3) 0.090(10) Uani 1 1 d G . . . .
H52 H -0.135733 0.330421 0.560072 0.108 Uiso 1 1 calc R U . . .
C56 C 0.006(4) 0.452(3) 0.572(2) 0.11(2) Uani 1 1 d G . . . .
H53 H 0.049707 0.465920 0.634653 0.134 Uiso 1 1 calc R U . . .
C57 C 0.619(3) 0.707(2) 0.6264(18) 0.054(7) Uani 1 1 d G . . . .
C58 C 0.660(3) 0.633(2) 0.6475(17) 0.066(10) Uani 1 1 d G . . . .
H54 H 0.642956 0.616049 0.698801 0.079 Uiso 1 1 calc R U . . .
C59 C 0.728(2) 0.5840(17) 0.5936(19) 0.048(7) Uani 1 1 d G . . . .
H55 H 0.756389 0.533482 0.608017 0.058 Uiso 1 1 calc R U . . .
C60 C 0.753(3) 0.6090(18) 0.5185(17) 0.046(6) Uani 1 1 d G U . . .
H56 H 0.799429 0.575468 0.481678 0.055 Uiso 1 1 calc R U . . .
C61 C 0.712(3) 0.683(2) 0.4974(16) 0.062(10) Uani 1 1 d G . . . .
H57 H 0.729036 0.700021 0.446121 0.074 Uiso 1 1 calc R U . . .
C62 C 0.644(3) 0.7320(18) 0.5513(19) 0.050(7) Uani 1 1 d G . . . .
H58 H 0.615602 0.782590 0.536903 0.060 Uiso 1 1 calc R U . . .
C63 C 0.667(2) 0.8412(18) 0.8009(15) 0.049(6) Uani 1 1 d G U . . .
C64 C 0.721(3) 0.9361(18) 0.8111(15) 0.051(6) Uani 1 1 d G . . . .
H59 H 0.684958 0.962413 0.766669 0.061 Uiso 1 1 calc R U . . .
C65 C 0.828(3) 0.9927(15) 0.8865(17) 0.051(6) Uani 1 1 d G . . . .
H60 H 0.865133 1.057582 0.893497 0.062 Uiso 1 1 calc R U . . .
C66 C 0.881(2) 0.954(2) 0.9516(14) 0.060(7) Uani 1 1 d G . . . .
H61 H 0.954524 0.992871 1.003058 0.072 Uiso 1 1 calc R U . . .
C67 C 0.827(3) 0.859(2) 0.9413(16) 0.061(8) Uani 1 1 d G . . . .
H62 H 0.863737 0.832994 0.985793 0.074 Uiso 1 1 calc R U . . .
C68 C 0.720(3) 0.8027(16) 0.8660(19) 0.058(7) Uani 1 1 d G . . . .
H63 H 0.683562 0.737824 0.858965 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.271(11) . ?
Au1 S1 2.324(10) . ?
Au1 Au2 3.020(2) . ?
Au2 P2 2.229(16) . ?
Au2 S2 2.321(14) . ?
Au3 P3 2.239(13) . ?
Au3 S3 2.291(12) . ?
Au3 Au4 2.964(3) . ?
Au4 P4 2.252(12) . ?
Au4 S4 2.333(11) . ?
Zn1 N1 2.05(3) . ?
Zn1 O3 2.11(3) . ?
Zn1 O1 2.15(3) . ?
Zn1 N2 2.20(4) . ?
Zn1 S1 2.548(12) . ?
Zn1 S2 2.608(11) . ?
Zn2 N4 2.04(4) . ?
Zn2 N3 2.13(4) . ?
Zn2 O7 2.14(3) . ?
Zn2 O5 2.16(3) . ?
Zn2 S4 2.504(12) . ?
Zn2 S3 2.591(12) . ?
S1 C1 1.81(4) . ?
S2 C4 1.82(6) . ?
S3 C35 1.73(5) . ?
S4 C38 1.85(4) . ?
P1 C11 1.80(2) . ?
P1 C17 1.81(2) . ?
P1 C9 1.83(5) . ?
P2 C23 1.81(3) . ?
P2 C29 1.81(3) . ?
P2 C10 1.95(6) . ?
P3 C43 1.81(5) . ?
P3 C45 1.82(2) . ?
P3 C51 1.87(3) . ?
P4 C63 1.80(2) . ?
P4 C57 1.81(2) . ?
P4 C44 1.86(5) . ?
O1 C3 1.28(4) . ?
O2 C3 1.28(5) . ?
O3 C6 1.22(5) . ?
O4 C6 1.20(5) . ?
O5 C37 1.20(6) . ?
O6 C37 1.23(6) . ?
O7 C40 1.28(5) . ?
O8 C40 1.34(5) . ?
N1 C2 1.47(3) . ?
N2 C5 1.53(3) . ?
N3 C36 1.48(3) . ?
N4 C39 1.48(3) . ?
C1 C2 1.53(6) . ?
C2 C3 1.52(5) . ?
C4 C8 1.49(9) . ?
C4 C7 1.60(8) . ?
C4 C5 1.65(6) . ?
C5 C6 1.60(7) . ?
C9 C10 1.38(8) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.48(6) . ?
C36 C37 1.51(6) . ?
C38 C39 1.49(6) . ?
C38 C42 1.52(5) . ?
C38 C41 1.54(6) . ?
C39 C40 1.52(5) . ?
C43 C44 1.50(7) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?

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 174.7(4) . . ?
P1 Au1 Au2 89.8(3) . . ?
S1 Au1 Au2 94.8(3) . . ?
P2 Au2 S2 175.9(5) . . ?
P2 Au2 Au1 86.2(4) . . ?
S2 Au2 Au1 97.6(3) . . ?
P3 Au3 S3 177.0(5) . . ?
P3 Au3 Au4 86.9(4) . . ?
S3 Au3 Au4 95.9(4) . . ?
P4 Au4 S4 176.7(4) . . ?
P4 Au4 Au3 87.3(4) . . ?
S4 Au4 Au3 94.2(3) . . ?
N1 Zn1 O3 169.6(12) . . ?
N1 Zn1 O1 79.7(11) . . ?
O3 Zn1 O1 97.4(10) . . ?
N1 Zn1 N2 110.8(13) . . ?
O3 Zn1 N2 78.9(12) . . ?
O1 Zn1 N2 87.2(11) . . ?
N1 Zn1 S1 81.0(10) . . ?
O3 Zn1 S1 88.8(9) . . ?
O1 Zn1 S1 85.3(8) . . ?
N2 Zn1 S1 164.7(9) . . ?
N1 Zn1 S2 96.5(9) . . ?
O3 Zn1 S2 89.0(8) . . ?
O1 Zn1 S2 163.8(8) . . ?
N2 Zn1 S2 79.3(9) . . ?
S1 Zn1 S2 109.8(4) . . ?
N4 Zn2 N3 118.0(14) . . ?
N4 Zn2 O7 80.8(12) . . ?
N3 Zn2 O7 84.6(12) . . ?
N4 Zn2 O5 166.6(14) . . ?
N3 Zn2 O5 75.1(12) . . ?
O7 Zn2 O5 98.9(10) . . ?
N4 Zn2 S4 78.2(11) . . ?
N3 Zn2 S4 160.8(9) . . ?
O7 Zn2 S4 88.3(8) . . ?
O5 Zn2 S4 88.4(9) . . ?
N4 Zn2 S3 95.4(9) . . ?
N3 Zn2 S3 81.0(10) . . ?
O7 Zn2 S3 161.3(8) . . ?
O5 Zn2 S3 89.0(8) . . ?
S4 Zn2 S3 108.9(4) . . ?
C1 S1 Au1 103.2(13) . . ?
C1 S1 Zn1 92.2(14) . . ?
Au1 S1 Zn1 104.8(4) . . ?
C4 S2 Au2 106(2) . . ?
C4 S2 Zn1 96.0(16) . . ?
Au2 S2 Zn1 95.9(4) . . ?
C35 S3 Au3 102.4(15) . . ?
C35 S3 Zn2 93.0(15) . . ?
Au3 S3 Zn2 94.6(4) . . ?
C38 S4 Au4 109.5(13) . . ?
C38 S4 Zn2 94.1(15) . . ?
Au4 S4 Zn2 104.2(4) . . ?
C11 P1 C17 110.9(14) . . ?
C11 P1 C9 105(2) . . ?
C17 P1 C9 102.6(19) . . ?
C11 P1 Au1 111.7(11) . . ?
C17 P1 Au1 112.7(10) . . ?
C9 P1 Au1 113.8(16) . . ?
C23 P2 C29 103(2) . . ?
C23 P2 C10 105(2) . . ?
C29 P2 C10 101(2) . . ?
C23 P2 Au2 116.9(19) . . ?
C29 P2 Au2 112.6(13) . . ?
C10 P2 Au2 116.0(19) . . ?
C43 P3 C45 107(2) . . ?
C43 P3 C51 104(2) . . ?
C45 P3 C51 104.1(19) . . ?
C43 P3 Au3 117.2(16) . . ?
C45 P3 Au3 114.9(11) . . ?
C51 P3 Au3 108.6(14) . . ?
C63 P4 C57 105.6(14) . . ?
C63 P4 C44 105.4(19) . . ?
C57 P4 C44 102.3(19) . . ?
C63 P4 Au4 112.6(11) . . ?
C57 P4 Au4 113.6(11) . . ?
C44 P4 Au4 116.3(15) . . ?
C3 O1 Zn1 108(2) . . ?
C6 O3 Zn1 115(3) . . ?
C37 O5 Zn2 112(3) . . ?
C40 O7 Zn2 107(2) . . ?
C2 N1 Zn1 106(2) . . ?
C5 N2 Zn1 100(3) . . ?
C36 N3 Zn2 98(3) . . ?
C39 N4 Zn2 106(2) . . ?
C2 C1 S1 115(3) . . ?
N1 C2 C3 107(3) . . ?
N1 C2 C1 105(3) . . ?
C3 C2 C1 109(3) . . ?
O1 C3 O2 126(3) . . ?
O1 C3 C2 121(3) . . ?
O2 C3 C2 114(3) . . ?
C8 C4 C7 103(5) . . ?
C8 C4 C5 103(5) . . ?
C7 C4 C5 100(3) . . ?
C8 C4 S2 110(4) . . ?
C7 C4 S2 127(5) . . ?
C5 C4 S2 111(3) . . ?
N2 C5 C6 109(3) . . ?
N2 C5 C4 109(3) . . ?
C6 C5 C4 108(4) . . ?
O4 C6 O3 129(5) . . ?
O4 C6 C5 113(4) . . ?
O3 C6 C5 117(4) . . ?
C10 C9 P1 119(4) . . ?
C9 C10 P2 122(4) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 120.8(16) . . ?
C16 C11 P1 119.2(16) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 P1 115.7(14) . . ?
C22 C17 P1 122.7(14) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P2 122(3) . . ?
C28 C23 P2 118(3) . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C23 120.0 . . ?
C30 C29 C34 120.0 . . ?
C30 C29 P2 123(2) . . ?
C34 C29 P2 117(2) . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C36 C35 S3 113(3) . . ?
C35 C36 N3 114(4) . . ?
C35 C36 C37 120(4) . . ?
N3 C36 C37 104(3) . . ?
O5 C37 O6 123(4) . . ?
O5 C37 C36 116(4) . . ?
O6 C37 C36 118(4) . . ?
C39 C38 C42 106(3) . . ?
C39 C38 C41 112(3) . . ?
C42 C38 C41 111(4) . . ?
C39 C38 S4 112(3) . . ?
C42 C38 S4 112(3) . . ?
C41 C38 S4 103(3) . . ?
N4 C39 C38 106(3) . . ?
N4 C39 C40 107(3) . . ?
C38 C39 C40 108(3) . . ?
O7 C40 O8 123(4) . . ?
O7 C40 C39 123(4) . . ?
O8 C40 C39 114(4) . . ?
C44 C43 P3 115(4) . . ?
C43 C44 P4 125(4) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P3 121.1(17) . . ?
C50 C45 P3 118.8(17) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C45 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P3 120(2) . . ?
C56 C51 P3 120(2) . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P4 119.1(16) . . ?
C62 C57 P4 120.9(16) . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P4 117.4(16) . . ?
C68 C63 P4 122.5(16) . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C68 C63 120.0 . . ?

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
Au1 S1 C1 C2 -119(2) . . . . ?
Zn1 S1 C1 C2 -13(3) . . . . ?
Zn1 N1 C2 C3 44(4) . . . . ?
Zn1 N1 C2 C1 -71(3) . . . . ?
S1 C1 C2 N1 53(3) . . . . ?
S1 C1 C2 C3 -61(3) . . . . ?
Zn1 O1 C3 O2 174(3) . . . . ?
Zn1 O1 C3 C2 -3(4) . . . . ?
N1 C2 C3 O1 -28(5) . . . . ?
C1 C2 C3 O1 85(4) . . . . ?
N1 C2 C3 O2 155(3) . . . . ?
C1 C2 C3 O2 -92(4) . . . . ?
Au2 S2 C4 C8 152(4) . . . . ?
Zn1 S2 C4 C8 -110(4) . . . . ?
Au2 S2 C4 C7 27(4) . . . . ?
Zn1 S2 C4 C7 125(4) . . . . ?
Au2 S2 C4 C5 -95(4) . . . . ?
Zn1 S2 C4 C5 3(4) . . . . ?
Zn1 N2 C5 C6 -44(3) . . . . ?
Zn1 N2 C5 C4 73(4) . . . . ?
C8 C4 C5 N2 68(6) . . . . ?
C7 C4 C5 N2 175(4) . . . . ?
S2 C4 C5 N2 -49(5) . . . . ?
C8 C4 C5 C6 -174(5) . . . . ?
C7 C4 C5 C6 -67(5) . . . . ?
S2 C4 C5 C6 69(4) . . . . ?
Zn1 O3 C6 O4 175(5) . . . . ?
Zn1 O3 C6 C5 7(5) . . . . ?
N2 C5 C6 O4 -142(4) . . . . ?
C4 C5 C6 O4 100(5) . . . . ?
N2 C5 C6 O3 28(5) . . . . ?
C4 C5 C6 O3 -90(5) . . . . ?
C11 P1 C9 C10 169(4) . . . . ?
C17 P1 C9 C10 53(4) . . . . ?
Au1 P1 C9 C10 -69(4) . . . . ?
P1 C9 C10 P2 56(6) . . . . ?
C17 P1 C11 C12 -106.3(18) . . . . ?
C9 P1 C11 C12 144(2) . . . . ?
Au1 P1 C11 C12 20.2(19) . . . . ?
C17 P1 C11 C16 71.3(18) . . . . ?
C9 P1 C11 C16 -39(2) . . . . ?
Au1 P1 C11 C16 -162.2(12) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 178(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 -178(2) . . . . ?
C11 P1 C17 C18 96(2) . . . . ?
C9 P1 C17 C18 -152(2) . . . . ?
Au1 P1 C17 C18 -30(2) . . . . ?
C11 P1 C17 C22 -69(2) . . . . ?
C9 P1 C17 C22 42(2) . . . . ?
Au1 P1 C17 C22 164.9(13) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
P1 C17 C18 C19 -166(2) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
P1 C17 C22 C21 165(2) . . . . ?
C29 P2 C23 C24 -120(3) . . . . ?
C10 P2 C23 C24 134(3) . . . . ?
Au2 P2 C23 C24 4(3) . . . . ?
C29 P2 C23 C28 58(3) . . . . ?
C10 P2 C23 C28 -47(3) . . . . ?
Au2 P2 C23 C28 -178(2) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
P2 C23 C24 C25 179(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
P2 C23 C28 C27 -179(3) . . . . ?
C23 P2 C29 C30 -74(3) . . . . ?
C10 P2 C29 C30 35(3) . . . . ?
Au2 P2 C29 C30 159.4(18) . . . . ?
C23 P2 C29 C34 103(3) . . . . ?
C10 P2 C29 C34 -148(3) . . . . ?
Au2 P2 C29 C34 -24(3) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
P2 C29 C30 C31 177(3) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
P2 C29 C34 C33 -177(3) . . . . ?
Au3 S3 C35 C36 87(3) . . . . ?
Zn2 S3 C35 C36 -8(3) . . . . ?
S3 C35 C36 N3 55(5) . . . . ?
S3 C35 C36 C37 -69(5) . . . . ?
Zn2 N3 C36 C35 -72(4) . . . . ?
Zn2 N3 C36 C37 60(4) . . . . ?
Zn2 O5 C37 O6 164(4) . . . . ?
Zn2 O5 C37 C36 4(5) . . . . ?
C35 C36 C37 O5 83(6) . . . . ?
N3 C36 C37 O5 -46(6) . . . . ?
C35 C36 C37 O6 -78(6) . . . . ?
N3 C36 C37 O6 153(5) . . . . ?
Au4 S4 C38 C39 112(2) . . . . ?
Zn2 S4 C38 C39 5(3) . . . . ?
Au4 S4 C38 C42 -8(4) . . . . ?
Zn2 S4 C38 C42 -115(3) . . . . ?
Au4 S4 C38 C41 -127(3) . . . . ?
Zn2 S4 C38 C41 126(3) . . . . ?
Zn2 N4 C39 C38 74(3) . . . . ?
Zn2 N4 C39 C40 -41(4) . . . . ?
C42 C38 C39 N4 77(4) . . . . ?
C41 C38 C39 N4 -162(3) . . . . ?
S4 C38 C39 N4 -46(4) . . . . ?
C42 C38 C39 C40 -169(4) . . . . ?
C41 C38 C39 C40 -48(5) . . . . ?
S4 C38 C39 C40 68(4) . . . . ?
Zn2 O7 C40 O8 179(4) . . . . ?
Zn2 O7 C40 C39 4(5) . . . . ?
N4 C39 C40 O7 25(6) . . . . ?
C38 C39 C40 O7 -88(5) . . . . ?
N4 C39 C40 O8 -150(4) . . . . ?
C38 C39 C40 O8 96(4) . . . . ?
C45 P3 C43 C44 -64(4) . . . . ?
C51 P3 C43 C44 -174(3) . . . . ?
Au3 P3 C43 C44 66(4) . . . . ?
P3 C43 C44 P4 -47(5) . . . . ?
C63 P4 C44 C43 -174(3) . . . . ?
C57 P4 C44 C43 -64(4) . . . . ?
Au4 P4 C44 C43 61(4) . . . . ?
C43 P3 C45 C46 -29(3) . . . . ?
C51 P3 C45 C46 81(3) . . . . ?
Au3 P3 C45 C46 -160.9(19) . . . . ?
C43 P3 C45 C50 147(3) . . . . ?
C51 P3 C45 C50 -103(2) . . . . ?
Au3 P3 C45 C50 15(3) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
P3 C45 C46 C47 176(3) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
P3 C45 C50 C49 -176(3) . . . . ?
C43 P3 C51 C52 -144(2) . . . . ?
C45 P3 C51 C52 104(2) . . . . ?
Au3 P3 C51 C52 -19(2) . . . . ?
C43 P3 C51 C56 41(2) . . . . ?
C45 P3 C51 C56 -71(2) . . . . ?
Au3 P3 C51 C56 166.2(14) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
P3 C51 C52 C53 -175(3) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
P3 C51 C56 C55 175(3) . . . . ?
C63 P4 C57 C58 72.4(19) . . . . ?
C44 P4 C57 C58 -38(2) . . . . ?
Au4 P4 C57 C58 -163.7(12) . . . . ?
C63 P4 C57 C62 -106.2(19) . . . . ?
C44 P4 C57 C62 144(2) . . . . ?
Au4 P4 C57 C62 18(2) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
P4 C57 C58 C59 -179(2) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
P4 C57 C62 C61 179(2) . . . . ?
C57 P4 C63 C64 101.4(16) . . . . ?
C44 P4 C63 C64 -150.8(18) . . . . ?
Au4 P4 C63 C64 -23.1(16) . . . . ?
C57 P4 C63 C68 -75.8(18) . . . . ?
C44 P4 C63 C68 32(2) . . . . ?
Au4 P4 C63 C68 159.7(11) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
P4 C63 C64 C65 -177.3(18) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
P4 C63 C68 C67 177.1(19) . . . . ?

_refine_diff_density_max         10.494
_refine_diff_density_min         -2.612
_refine_diff_density_rms         0.429




### END ###

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1zn
_database_code_depnum_ccdc_archive 'CCDC 1972834'
loop_
_audit_author_name
_audit_author_address
'Nobuto Yoshinari'
;Osaka University
Japan
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C35 H40 Au2 N2 O4 P2 S2 Zn), 0.5(C31 H32 Au2 N2 O4 P2 S2 Zn), 6[H2 O]'
_chemical_formula_sum            'C33 H48 Au2 N2 O10 P2 S2 Zn'
_chemical_formula_weight         1218.09

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'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.4269(4)
_cell_length_b                   12.2826(3)
_cell_length_c                   20.0060(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.579(8)
_cell_angle_gamma                90
_cell_volume                     4210.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8947
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    7.744
_shelx_estimated_absorpt_T_min   0.511
_shelx_estimated_absorpt_T_max   0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28053
_diffrn_reflns_av_unetI/netI     0.1494
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             14622
_reflns_number_gt                9548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID AUTO (Rigaku, 1995)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+32.9100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         14622
_refine_ls_number_parameters     732
_refine_ls_number_restraints     814
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.87283(8) 0.726264 0.06629(7) 0.0314(4) Uani 1 1 d . . . . .
Au2 Au 0.73011(7) 0.60104(16) -0.04775(7) 0.0324(3) Uani 1 1 d . . . . .
Au3 Au 0.62143(8) 0.53736(10) 0.44070(7) 0.0395(4) Uani 1 1 d . . . . .
Au4 Au 0.76205(8) 0.65915(17) 0.55890(7) 0.0448(4) Uani 1 1 d . . . . .
Zn1 Zn 0.6758(2) 0.7819(4) 0.0758(2) 0.0387(10) Uani 1 1 d . . . . .
Zn2 Zn 0.8218(3) 0.4765(5) 0.4413(3) 0.0651(14) Uani 1 1 d . . . . .
S1 S 0.8128(5) 0.8664(7) 0.1024(4) 0.0298(18) Uani 1 1 d . . . . .
S2 S 0.6593(4) 0.7577(6) -0.0509(4) 0.0290(18) Uani 1 1 d . . . . .
S3 S 0.6811(6) 0.3895(8) 0.4083(5) 0.047(2) Uani 1 1 d . . . . .
S4 S 0.8275(6) 0.4961(8) 0.5672(5) 0.058(3) Uani 1 1 d . . . . .
P1 P 0.9430(5) 0.5958(8) 0.0362(4) 0.0285(18) Uani 1 1 d . . . . .
P2 P 0.8034(5) 0.4509(7) -0.0458(4) 0.0280(19) Uani 1 1 d . . . . .
P3 P 0.5515(5) 0.6686(8) 0.4696(5) 0.038(2) Uani 1 1 d . . . . .
P4 P 0.6917(6) 0.8102(8) 0.5559(5) 0.039(2) Uani 1 1 d . . . . .
O1 O 0.7372(12) 0.6356(16) 0.1288(10) 0.038(4) Uani 1 1 d . . . . .
O2 O 0.8383(12) 0.5943(18) 0.2256(11) 0.042(5) Uani 1 1 d . . . . .
O3 O 0.6031(13) 0.9201(18) 0.0370(11) 0.046(4) Uani 1 1 d . . . . .
O4 O 0.4927(13) 0.9654(17) -0.0563(11) 0.046(5) Uani 1 1 d . . . . .
O5 O 0.7654(15) 0.619(2) 0.3863(12) 0.061(5) Uani 1 1 d . . . . .
O6 O 0.6576(16) 0.655(2) 0.2821(13) 0.065(6) Uani 1 1 d . . . . .
O7 O 0.9000(18) 0.337(3) 0.4814(15) 0.090(7) Uani 1 1 d . . . . .
O8 O 1.010(2) 0.306(3) 0.5743(17) 0.123(11) Uani 1 1 d . . . . .
N1 N 0.7058(12) 0.817(2) 0.1858(12) 0.037(4) Uani 1 1 d D . . . .
H1A H 0.703427 0.889220 0.193498 0.045 Uiso 1 1 calc R U . . .
H1B H 0.674199 0.780602 0.204260 0.045 Uiso 1 1 calc R U . . .
N2 N 0.5634(13) 0.7165(19) 0.0469(11) 0.041(4) Uani 1 1 d D . . . .
H2A H 0.563512 0.642849 0.041818 0.050 Uiso 1 1 calc R U . . .
H2B H 0.541301 0.733840 0.079386 0.050 Uiso 1 1 calc R U . . .
N3 N 0.7958(17) 0.434(3) 0.3324(14) 0.063(5) Uani 1 1 d D . . . .
H3A H 0.830530 0.464045 0.315245 0.075 Uiso 1 1 calc R U . . .
H3B H 0.795633 0.360289 0.326792 0.075 Uiso 1 1 calc R U . . .
N4 N 0.9373(17) 0.551(3) 0.4862(14) 0.081(6) Uani 1 1 d D . . . .
H4A H 0.965774 0.536154 0.458645 0.098 Uiso 1 1 calc R U . . .
H4B H 0.933373 0.624823 0.489441 0.098 Uiso 1 1 calc R U . . .
C1 C 0.8465(16) 0.849(2) 0.2018(14) 0.028(5) Uani 1 1 d . . . . .
C2 C 0.7870(14) 0.776(2) 0.2170(15) 0.033(4) Uani 1 1 d D . . . .
H1 H 0.801879 0.771538 0.270354 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7878(18) 0.663(3) 0.1895(16) 0.029(4) Uani 1 1 d . . . . .
C4 C 0.8430(17) 0.968(2) 0.2316(15) 0.040(6) Uani 1 1 d . . . . .
H2 H 0.789491 0.995554 0.210758 0.060 Uiso 1 1 calc R U . . .
H3 H 0.859424 0.965167 0.284076 0.060 Uiso 1 1 calc R U . . .
H4 H 0.877978 1.016092 0.218467 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5553(15) 0.730(2) -0.0847(14) 0.031(5) Uani 1 1 d . . . . .
C5 C 0.9259(14) 0.814(2) 0.2344(14) 0.038(6) Uani 1 1 d . . . . .
H5 H 0.959872 0.865212 0.221970 0.057 Uiso 1 1 calc R U . . .
H6 H 0.940862 0.811955 0.286697 0.057 Uiso 1 1 calc R U . . .
H7 H 0.931373 0.741344 0.216748 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5224(16) 0.773(2) -0.0250(13) 0.038(4) Uani 1 1 d D . . . .
H8 H 0.464889 0.760315 -0.041740 0.045 Uiso 1 1 calc R U . . .
C8 C 0.539(2) 0.893(2) -0.0140(16) 0.038(5) Uani 1 1 d . . . . .
C9 C 0.5405(15) 0.607(2) -0.0886(16) 0.040(6) Uani 1 1 d . . . . .
H9 H 0.570221 0.573762 -0.041915 0.061 Uiso 1 1 calc R U . . .
H10 H 0.484684 0.593162 -0.100715 0.061 Uiso 1 1 calc R U . . .
H11 H 0.556995 0.574848 -0.125579 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5090(15) 0.776(3) -0.1566(14) 0.048(7) Uani 1 1 d . . . . .
H12 H 0.517273 0.854536 -0.156023 0.072 Uiso 1 1 calc R U . . .
H13 H 0.525848 0.742242 -0.193015 0.072 Uiso 1 1 calc R U . . .
H14 H 0.453537 0.760556 -0.168151 0.072 Uiso 1 1 calc R U . . .
C11 C 0.8972(19) 0.460(2) 0.0234(16) 0.036(6) Uani 1 1 d . . . . .
H15 H 0.932298 0.407285 0.012552 0.043 Uiso 1 1 calc R U . . .
H16 H 0.892811 0.436671 0.069178 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0376(9) 0.5720(18) 0.1073(9) 0.034(5) Uani 1 1 d G U . . .
C13 C 1.0357(10) 0.5575(18) 0.1755(11) 0.039(6) Uani 1 1 d G . . . .
H17 H 0.987423 0.561290 0.182458 0.046 Uiso 1 1 calc R U . . .
C14 C 1.1044(12) 0.538(2) 0.2336(8) 0.059(8) Uani 1 1 d G . . . .
H18 H 1.103092 0.527661 0.280286 0.070 Uiso 1 1 calc R U . . .
C15 C 1.1750(10) 0.532(2) 0.2235(9) 0.046(7) Uani 1 1 d G . . . .
H19 H 1.221936 0.518370 0.263216 0.056 Uiso 1 1 calc R U . . .
C16 C 1.1769(9) 0.546(2) 0.1552(11) 0.050(7) Uani 1 1 d G . . . .
H20 H 1.225112 0.542707 0.148317 0.060 Uiso 1 1 calc R U . . .
C17 C 1.1082(11) 0.5665(19) 0.0971(8) 0.041(7) Uani 1 1 d G . . . .
H21 H 1.109443 0.576336 0.050488 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9601(13) 0.6286(16) -0.0452(9) 0.038(6) Uani 1 1 d G . . . .
C19 C 0.9342(13) 0.7291(14) -0.0770(11) 0.052(9) Uani 1 1 d G . . . .
H22 H 0.909980 0.778761 -0.055311 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9437(14) 0.7568(14) -0.1407(11) 0.050(9) Uani 1 1 d G . . . .
H23 H 0.925951 0.825415 -0.162476 0.061 Uiso 1 1 calc R U . . .
C21 C 0.9790(14) 0.6841(16) -0.1725(9) 0.055(9) Uani 1 1 d G . . . .
H24 H 0.985524 0.703007 -0.215979 0.066 Uiso 1 1 calc R U . . .
C22 C 1.0049(12) 0.5836(15) -0.1406(10) 0.041(7) Uani 1 1 d G . . . .
H25 H 1.029125 0.533944 -0.162319 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9955(12) 0.5559(13) -0.0769(10) 0.037(7) Uani 1 1 d G . . . .
H26 H 1.013156 0.487288 -0.055154 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8208(11) 0.4315(15) -0.1292(8) 0.027(5) Uani 1 1 d G . . . .
C25 C 0.7859(12) 0.4981(15) -0.1886(10) 0.038(7) Uani 1 1 d G . . . .
H27 H 0.752526 0.555709 -0.186219 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7998(13) 0.4804(16) -0.2515(8) 0.059(10) Uani 1 1 d G . . . .
H28 H 0.775933 0.525909 -0.292062 0.070 Uiso 1 1 calc R U . . .
C27 C 0.8486(13) 0.3961(17) -0.2550(8) 0.039(7) Uani 1 1 d G . . . .
H29 H 0.858096 0.383989 -0.297939 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8835(11) 0.3295(14) -0.1956(10) 0.043(8) Uani 1 1 d G . . . .
H30 H 0.916852 0.271868 -0.197975 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8696(11) 0.3472(14) -0.1327(8) 0.028(6) Uani 1 1 d G . . . .
H31 H 0.893445 0.301667 -0.092132 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7646(13) 0.3221(14) -0.0325(11) 0.039(6) Uani 1 1 d G . . . .
C31 C 0.8115(10) 0.2413(18) 0.0108(11) 0.050(8) Uani 1 1 d G . . . .
H32 H 0.865606 0.254211 0.035797 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7792(12) 0.1416(16) 0.0177(10) 0.052(8) Uani 1 1 d G . . . .
H33 H 0.811199 0.086432 0.047341 0.063 Uiso 1 1 calc R U . . .
C33 C 0.7000(13) 0.1228(14) -0.0188(11) 0.048(8) Uani 1 1 d G . . . .
H34 H 0.677908 0.054655 -0.014137 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6531(10) 0.2036(19) -0.0622(10) 0.060(9) Uani 1 1 d G . . . .
H35 H 0.599025 0.190657 -0.087160 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6855(12) 0.3032(16) -0.0691(10) 0.043(7) Uani 1 1 d G . . . .
H36 H 0.653431 0.358438 -0.098705 0.052 Uiso 1 1 calc R U . . .
C36 C 0.664(2) 0.400(3) 0.3171(18) 0.060(8) Uani 1 1 d . . . . .
H37 H 0.670475 0.326967 0.299083 0.073 Uiso 1 1 calc R U . . .
H38 H 0.609598 0.422873 0.291656 0.073 Uiso 1 1 calc R U . . .
C37 C 0.7175(19) 0.480(3) 0.2968(18) 0.059(6) Uani 1 1 d D . . . .
H39 H 0.703461 0.479110 0.243495 0.070 Uiso 1 1 calc R U . . .
C38 C 0.711(3) 0.601(3) 0.323(2) 0.057(6) Uani 1 1 d . . . . .
C39 C 0.932(2) 0.527(4) 0.606(2) 0.085(10) Uani 1 1 d . . . . .
H40 H 0.938410 0.605342 0.618619 0.101 Uiso 1 1 calc R U . . .
H41 H 0.955193 0.485384 0.651758 0.101 Uiso 1 1 calc R U . . .
C40 C 0.974(2) 0.501(3) 0.5596(17) 0.083(7) Uani 1 1 d D . . . .
H42 H 1.030540 0.520085 0.582373 0.099 Uiso 1 1 calc R U . . .
C41 C 0.961(3) 0.371(4) 0.540(2) 0.084(8) Uani 1 1 d . . . . .
C42 C 0.5932(19) 0.802(3) 0.4812(17) 0.038(6) Uani 1 1 d . . . . .
H43 H 0.557216 0.853354 0.491404 0.046 Uiso 1 1 calc R U . . .
H44 H 0.598275 0.824871 0.435691 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4623(10) 0.696(2) 0.3933(10) 0.046(6) Uani 1 1 d G . . . .
C44 C 0.4661(10) 0.702(2) 0.3253(12) 0.058(7) Uani 1 1 d G U . . .
H45 H 0.514526 0.691685 0.319511 0.070 Uiso 1 1 calc R U . . .
C45 C 0.3990(13) 0.723(2) 0.2657(9) 0.055(7) Uani 1 1 d G U . . .
H46 H 0.401641 0.727666 0.219269 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3281(11) 0.739(2) 0.2742(9) 0.058(9) Uani 1 1 d G . . . .
H47 H 0.282312 0.753259 0.233504 0.070 Uiso 1 1 calc R U . . .
C47 C 0.3243(10) 0.732(2) 0.3422(11) 0.056(8) Uani 1 1 d G . . . .
H48 H 0.275866 0.742869 0.347980 0.067 Uiso 1 1 calc R U . . .
C48 C 0.3914(13) 0.711(2) 0.4017(9) 0.054(8) Uani 1 1 d G . . . .
H49 H 0.388752 0.706887 0.448223 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5332(13) 0.6347(17) 0.5507(9) 0.038(5) Uani 1 1 d G . . . .
C50 C 0.4949(13) 0.7046(14) 0.5815(11) 0.046(6) Uani 1 1 d G U . . .
H50 H 0.476523 0.773078 0.559844 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4836(13) 0.6742(17) 0.6439(11) 0.060(9) Uani 1 1 d G . . . .
H51 H 0.457451 0.722011 0.664877 0.072 Uiso 1 1 calc R U . . .
C52 C 0.5106(14) 0.5740(18) 0.6755(10) 0.057(9) Uani 1 1 d G . . . .
H52 H 0.502831 0.553272 0.718165 0.069 Uiso 1 1 calc R U . . .
C53 C 0.5489(13) 0.5041(15) 0.6448(11) 0.050(8) Uani 1 1 d G . . . .
H53 H 0.567284 0.435598 0.666421 0.060 Uiso 1 1 calc R U . . .
C54 C 0.5602(12) 0.5344(16) 0.5824(11) 0.047(7) Uani 1 1 d G . . . .
H54 H 0.586357 0.486663 0.561388 0.056 Uiso 1 1 calc R U . . .
C55 C 0.6758(14) 0.8342(19) 0.6395(9) 0.050(7) Uani 1 1 d G . . . .
C56 C 0.6227(12) 0.9115(18) 0.6439(9) 0.050(8) Uani 1 1 d G . . . .
H55 H 0.592622 0.951966 0.602461 0.060 Uiso 1 1 calc R U . . .
C57 C 0.6135(12) 0.9297(16) 0.7089(11) 0.044(7) Uani 1 1 d G . . . .
H56 H 0.577177 0.982549 0.711917 0.053 Uiso 1 1 calc R U . . .
C58 C 0.6575(13) 0.8705(17) 0.7695(9) 0.049(7) Uani 1 1 d G . . . .
H57 H 0.651188 0.882957 0.813954 0.058 Uiso 1 1 calc R U . . .
C59 C 0.7106(13) 0.7932(17) 0.7651(9) 0.046(7) Uani 1 1 d G . . . .
H58 H 0.740643 0.752783 0.806537 0.056 Uiso 1 1 calc R U . . .
C60 C 0.7198(13) 0.7750(16) 0.7001(11) 0.049(7) Uani 1 1 d G . . . .
H59 H 0.756090 0.722199 0.697082 0.059 Uiso 1 1 calc R U . . .
C61 C 0.7304(14) 0.9378(16) 0.5350(13) 0.044(6) Uani 1 1 d G . . . .
C62 C 0.6829(11) 1.019(2) 0.4929(13) 0.072(11) Uani 1 1 d G . . . .
H60 H 0.628433 1.006888 0.469476 0.086 Uiso 1 1 calc R U . . .
C63 C 0.7150(14) 1.1184(18) 0.4849(13) 0.093(15) Uani 1 1 d G . . . .
H61 H 0.682583 1.173959 0.456064 0.112 Uiso 1 1 calc R U . . .
C64 C 0.7947(15) 1.1363(17) 0.5191(14) 0.074(11) Uani 1 1 d G . . . .
H62 H 0.816667 1.204137 0.513657 0.088 Uiso 1 1 calc R U . . .
C65 C 0.8422(11) 1.055(2) 0.5613(13) 0.094(15) Uani 1 1 d G . . . .
H63 H 0.896602 1.067243 0.584663 0.113 Uiso 1 1 calc R U . . .
C66 C 0.8100(14) 0.9557(19) 0.5692(12) 0.061(9) Uani 1 1 d G . . . .
H64 H 0.842453 0.900171 0.598077 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.274(8) . ?
Au1 S1 2.302(8) . ?
Au1 Au2 3.174(2) . ?
Au2 P2 2.278(8) . ?
Au2 S2 2.312(7) . ?
Au3 P3 2.267(9) . ?
Au3 S3 2.335(9) . ?
Au3 Au4 3.168(2) . ?
Au4 P4 2.251(9) . ?
Au4 S4 2.312(9) . ?
Zn1 N2 2.09(2) . ?
Zn1 N1 2.11(2) . ?
Zn1 O3 2.13(2) . ?
Zn1 O1 2.18(2) . ?
Zn1 S2 2.459(8) . ?
Zn1 S1 2.597(9) . ?
Zn2 N3 2.12(3) . ?
Zn2 O5 2.12(3) . ?
Zn2 N4 2.18(3) . ?
Zn2 O7 2.19(3) . ?
Zn2 S4 2.494(11) . ?
Zn2 S3 2.655(11) . ?
S1 C1 1.86(3) . ?
S2 C6 1.81(3) . ?
S3 C36 1.74(3) . ?
S4 C39 1.83(4) . ?
P1 C18 1.814(14) . ?
P1 C12 1.822(16) . ?
P1 C11 1.85(3) . ?
P2 C11 1.78(3) . ?
P2 C30 1.795(17) . ?
P2 C24 1.826(14) . ?
P3 C42 1.79(3) . ?
P3 C43 1.817(18) . ?
P3 C49 1.823(15) . ?
P4 C55 1.824(15) . ?
P4 C61 1.833(19) . ?
P4 C42 1.88(4) . ?
O1 C3 1.27(3) . ?
O2 C3 1.27(4) . ?
O3 C8 1.29(4) . ?
O4 C8 1.30(4) . ?
O5 C38 1.31(4) . ?
O6 C38 1.22(4) . ?
O7 C41 1.35(5) . ?
O8 C41 1.22(5) . ?
N1 C2 1.48(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C7 1.53(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C37 1.47(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C40 1.50(2) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
C1 C5 1.43(3) . ?
C1 C2 1.53(4) . ?
C1 C4 1.59(4) . ?
C2 C3 1.50(4) . ?
C2 H1 1.0000 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C4 H4 0.9800 . ?
C6 C10 1.49(4) . ?
C6 C9 1.53(4) . ?
C6 C7 1.62(4) . ?
C5 H5 0.9800 . ?
C5 H6 0.9800 . ?
C5 H7 0.9800 . ?
C7 C8 1.50(4) . ?
C7 H8 1.0000 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 H12 0.9800 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C11 H15 0.9900 . ?
C11 H16 0.9900 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H17 0.9500 . ?
C14 C15 1.3900 . ?
C14 H18 0.9500 . ?
C15 C16 1.3900 . ?
C15 H19 0.9500 . ?
C16 C17 1.3900 . ?
C16 H20 0.9500 . ?
C17 H21 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 H22 0.9500 . ?
C20 C21 1.3900 . ?
C20 H23 0.9500 . ?
C21 C22 1.3900 . ?
C21 H24 0.9500 . ?
C22 C23 1.3900 . ?
C22 H25 0.9500 . ?
C23 H26 0.9500 . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H27 0.9500 . ?
C26 C27 1.3900 . ?
C26 H28 0.9500 . ?
C27 C28 1.3900 . ?
C27 H29 0.9500 . ?
C28 C29 1.3900 . ?
C28 H30 0.9500 . ?
C29 H31 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H32 0.9500 . ?
C32 C33 1.3900 . ?
C32 H33 0.9500 . ?
C33 C34 1.3900 . ?
C33 H34 0.9500 . ?
C34 C35 1.3900 . ?
C34 H35 0.9500 . ?
C35 H36 0.9500 . ?
C36 C37 1.54(4) . ?
C36 H37 0.9900 . ?
C36 H38 0.9900 . ?
C37 C38 1.60(5) . ?
C37 H39 1.0000 . ?
C39 C40 1.46(4) . ?
C39 H40 0.9900 . ?
C39 H41 0.9900 . ?
C40 C41 1.65(6) . ?
C40 H42 1.0000 . ?
C42 H43 0.9900 . ?
C42 H44 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C44 H45 0.9500 . ?
C45 C46 1.3900 . ?
C45 H46 0.9500 . ?
C46 C47 1.3900 . ?
C46 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 H48 0.9500 . ?
C48 H49 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 H55 0.9500 . ?
C57 C58 1.3900 . ?
C57 H56 0.9500 . ?
C58 C59 1.3900 . ?
C58 H57 0.9500 . ?
C59 C60 1.3900 . ?
C59 H58 0.9500 . ?
C60 H59 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 H60 0.9500 . ?
C63 C64 1.3900 . ?
C63 H61 0.9500 . ?
C64 C65 1.3900 . ?
C64 H62 0.9500 . ?
C65 C66 1.3900 . ?
C65 H63 0.9500 . ?
C66 H64 0.9500 . ?

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 174.6(3) . . ?
P1 Au1 Au2 82.5(2) . . ?
S1 Au1 Au2 102.8(2) . . ?
P2 Au2 S2 177.7(3) . . ?
P2 Au2 Au1 92.9(2) . . ?
S2 Au2 Au1 85.8(2) . . ?
P3 Au3 S3 173.5(3) . . ?
P3 Au3 Au4 81.9(2) . . ?
S3 Au3 Au4 103.6(3) . . ?
P4 Au4 S4 174.7(3) . . ?
P4 Au4 Au3 93.7(3) . . ?
S4 Au4 Au3 84.7(3) . . ?
N2 Zn1 N1 102.7(9) . . ?
N2 Zn1 O3 77.3(9) . . ?
N1 Zn1 O3 96.2(8) . . ?
N2 Zn1 O1 95.9(8) . . ?
N1 Zn1 O1 76.6(8) . . ?
O3 Zn1 O1 168.9(7) . . ?
N2 Zn1 S2 86.2(6) . . ?
N1 Zn1 S2 171.0(7) . . ?
O3 Zn1 S2 84.1(6) . . ?
O1 Zn1 S2 104.3(5) . . ?
N2 Zn1 S1 176.0(6) . . ?
N1 Zn1 S1 81.0(6) . . ?
O3 Zn1 S1 100.9(6) . . ?
O1 Zn1 S1 86.5(6) . . ?
S2 Zn1 S1 90.1(3) . . ?
N3 Zn2 O5 77.8(10) . . ?
N3 Zn2 N4 110.2(11) . . ?
O5 Zn2 N4 94.9(11) . . ?
N3 Zn2 O7 93.0(11) . . ?
O5 Zn2 O7 164.6(9) . . ?
N4 Zn2 O7 76.6(12) . . ?
N3 Zn2 S4 166.6(9) . . ?
O5 Zn2 S4 106.0(6) . . ?
N4 Zn2 S4 82.6(7) . . ?
O7 Zn2 S4 85.9(8) . . ?
N3 Zn2 S3 79.2(8) . . ?
O5 Zn2 S3 87.4(7) . . ?
N4 Zn2 S3 170.5(7) . . ?
O7 Zn2 S3 103.1(9) . . ?
S4 Zn2 S3 88.0(3) . . ?
C1 S1 Au1 103.8(10) . . ?
C1 S1 Zn1 95.2(9) . . ?
Au1 S1 Zn1 100.4(3) . . ?
C6 S2 Au2 111.1(10) . . ?
C6 S2 Zn1 96.9(9) . . ?
Au2 S2 Zn1 102.6(3) . . ?
C36 S3 Au3 108.3(13) . . ?
C36 S3 Zn2 90.5(12) . . ?
Au3 S3 Zn2 97.7(4) . . ?
C39 S4 Au4 106.9(15) . . ?
C39 S4 Zn2 95.8(12) . . ?
Au4 S4 Zn2 100.6(4) . . ?
C18 P1 C12 107.7(10) . . ?
C18 P1 C11 107.3(12) . . ?
C12 P1 C11 102.7(13) . . ?
C18 P1 Au1 112.6(7) . . ?
C12 P1 Au1 112.4(8) . . ?
C11 P1 Au1 113.6(11) . . ?
C11 P2 C30 105.3(12) . . ?
C11 P2 C24 105.8(12) . . ?
C30 P2 C24 103.5(10) . . ?
C11 P2 Au2 111.4(11) . . ?
C30 P2 Au2 116.7(8) . . ?
C24 P2 Au2 113.1(7) . . ?
C42 P3 C43 98.8(15) . . ?
C42 P3 C49 107.8(13) . . ?
C43 P3 C49 112.5(11) . . ?
C42 P3 Au3 115.3(10) . . ?
C43 P3 Au3 109.9(8) . . ?
C49 P3 Au3 111.9(8) . . ?
C55 P4 C61 106.1(11) . . ?
C55 P4 C42 107.6(12) . . ?
C61 P4 C42 102.0(13) . . ?
C55 P4 Au4 113.2(8) . . ?
C61 P4 Au4 116.3(9) . . ?
C42 P4 Au4 110.7(10) . . ?
C3 O1 Zn1 108.3(19) . . ?
C8 O3 Zn1 110.8(19) . . ?
C38 O5 Zn2 115(3) . . ?
C41 O7 Zn2 108(3) . . ?
C2 N1 Zn1 102.1(16) . . ?
C2 N1 H1A 111.3 . . ?
Zn1 N1 H1A 111.3 . . ?
C2 N1 H1B 111.3 . . ?
Zn1 N1 H1B 111.3 . . ?
H1A N1 H1B 109.2 . . ?
C7 N2 Zn1 100.5(16) . . ?
C7 N2 H2A 111.7 . . ?
Zn1 N2 H2A 111.7 . . ?
C7 N2 H2B 111.7 . . ?
Zn1 N2 H2B 111.7 . . ?
H2A N2 H2B 109.5 . . ?
C37 N3 Zn2 102(2) . . ?
C37 N3 H3A 111.3 . . ?
Zn2 N3 H3A 111.3 . . ?
C37 N3 H3B 111.3 . . ?
Zn2 N3 H3B 111.3 . . ?
H3A N3 H3B 109.2 . . ?
C40 N4 Zn2 104(2) . . ?
C40 N4 H4A 110.9 . . ?
Zn2 N4 H4A 110.9 . . ?
C40 N4 H4B 110.9 . . ?
Zn2 N4 H4B 110.9 . . ?
H4A N4 H4B 108.9 . . ?
C5 C1 C2 115(2) . . ?
C5 C1 C4 106(2) . . ?
C2 C1 C4 109(2) . . ?
C5 C1 S1 113.8(19) . . ?
C2 C1 S1 107.2(19) . . ?
C4 C1 S1 104.7(18) . . ?
N1 C2 C3 108(2) . . ?
N1 C2 C1 114(2) . . ?
C3 C2 C1 111(2) . . ?
N1 C2 H1 107.9 . . ?
C3 C2 H1 107.9 . . ?
C1 C2 H1 107.9 . . ?
O2 C3 O1 120(3) . . ?
O2 C3 C2 121(3) . . ?
O1 C3 C2 119(3) . . ?
C1 C4 H2 109.5 . . ?
C1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C1 C4 H4 109.5 . . ?
H2 C4 H4 109.5 . . ?
H3 C4 H4 109.5 . . ?
C10 C6 C9 107(2) . . ?
C10 C6 C7 110(2) . . ?
C9 C6 C7 105(2) . . ?
C10 C6 S2 116.0(19) . . ?
C9 C6 S2 110.6(19) . . ?
C7 C6 S2 107.0(18) . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C1 C5 H7 109.5 . . ?
H5 C5 H7 109.5 . . ?
H6 C5 H7 109.5 . . ?
C8 C7 N2 108(2) . . ?
C8 C7 C6 109(2) . . ?
N2 C7 C6 111(2) . . ?
C8 C7 H8 109.8 . . ?
N2 C7 H8 109.8 . . ?
C6 C7 H8 109.8 . . ?
O3 C8 O4 122(3) . . ?
O3 C8 C7 117(3) . . ?
O4 C8 C7 121(3) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C6 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
C6 C10 H12 109.5 . . ?
C6 C10 H13 109.5 . . ?
H12 C10 H13 109.5 . . ?
C6 C10 H14 109.5 . . ?
H12 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
P2 C11 P1 115.2(17) . . ?
P2 C11 H15 108.5 . . ?
P1 C11 H15 108.5 . . ?
P2 C11 H16 108.5 . . ?
P1 C11 H16 108.5 . . ?
H15 C11 H16 107.5 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 115.1(11) . . ?
C17 C12 P1 124.9(11) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H17 120.0 . . ?
C12 C13 H17 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H18 120.0 . . ?
C15 C14 H18 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H19 120.0 . . ?
C14 C15 H19 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H20 120.0 . . ?
C15 C16 H20 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H21 120.0 . . ?
C12 C17 H21 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 117.7(11) . . ?
C23 C18 P1 122.2(11) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H22 120.0 . . ?
C20 C19 H22 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H23 120.0 . . ?
C19 C20 H23 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H24 120.0 . . ?
C20 C21 H24 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H25 120.0 . . ?
C23 C22 H25 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H26 120.0 . . ?
C18 C23 H26 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P2 121.5(10) . . ?
C29 C24 P2 118.5(10) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H27 120.0 . . ?
C24 C25 H27 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H28 120.0 . . ?
C27 C26 H28 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H29 120.0 . . ?
C28 C27 H29 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H30 120.0 . . ?
C29 C28 H30 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H31 120.0 . . ?
C24 C29 H31 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 122.1(13) . . ?
C35 C30 P2 117.9(13) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H32 120.0 . . ?
C32 C31 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H33 120.0 . . ?
C31 C32 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H34 120.0 . . ?
C34 C33 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H35 120.0 . . ?
C35 C34 H35 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H36 120.0 . . ?
C30 C35 H36 120.0 . . ?
C37 C36 S3 116(3) . . ?
C37 C36 H37 108.2 . . ?
S3 C36 H37 108.2 . . ?
C37 C36 H38 108.2 . . ?
S3 C36 H38 108.2 . . ?
H37 C36 H38 107.4 . . ?
N3 C37 C36 104(3) . . ?
N3 C37 C38 112(3) . . ?
C36 C37 C38 112(3) . . ?
N3 C37 H39 109.8 . . ?
C36 C37 H39 109.8 . . ?
C38 C37 H39 109.8 . . ?
O6 C38 O5 135(4) . . ?
O6 C38 C37 115(4) . . ?
O5 C38 C37 110(3) . . ?
C40 C39 S4 114(3) . . ?
C40 C39 H40 108.8 . . ?
S4 C39 H40 108.8 . . ?
C40 C39 H41 108.8 . . ?
S4 C39 H41 108.8 . . ?
H40 C39 H41 107.7 . . ?
C39 C40 N4 113(3) . . ?
C39 C40 C41 107(3) . . ?
N4 C40 C41 101(3) . . ?
C39 C40 H42 111.7 . . ?
N4 C40 H42 111.7 . . ?
C41 C40 H42 111.7 . . ?
O8 C41 O7 120(5) . . ?
O8 C41 C40 119(5) . . ?
O7 C41 C40 120(4) . . ?
P3 C42 P4 113.3(18) . . ?
P3 C42 H43 108.9 . . ?
P4 C42 H43 108.9 . . ?
P3 C42 H44 108.9 . . ?
P4 C42 H44 108.9 . . ?
H43 C42 H44 107.7 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P3 118.4(12) . . ?
C48 C43 P3 121.6(12) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H45 120.0 . . ?
C45 C44 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H46 120.0 . . ?
C44 C45 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H47 120.0 . . ?
C45 C46 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H48 120.0 . . ?
C48 C47 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H49 120.0 . . ?
C43 C48 H49 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P3 122.9(12) . . ?
C54 C49 P3 117.1(12) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P4 121.5(12) . . ?
C60 C55 P4 118.4(12) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H55 120.0 . . ?
C55 C56 H55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H56 120.0 . . ?
C58 C57 H56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H57 120.0 . . ?
C59 C58 H57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H58 120.0 . . ?
C60 C59 H58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H59 120.0 . . ?
C55 C60 H59 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P4 122.9(15) . . ?
C66 C61 P4 116.8(15) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H60 120.0 . . ?
C61 C62 H60 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H61 120.0 . . ?
C62 C63 H61 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H62 120.0 . . ?
C65 C64 H62 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H63 120.0 . . ?
C64 C65 H63 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H64 120.0 . . ?
C61 C66 H64 120.0 . . ?

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
Au1 S1 C1 C5 37(2) . . . . ?
Zn1 S1 C1 C5 139(2) . . . . ?
Au1 S1 C1 C2 -90.9(18) . . . . ?
Zn1 S1 C1 C2 11.1(19) . . . . ?
Au1 S1 C1 C4 152.9(16) . . . . ?
Zn1 S1 C1 C4 -105.1(17) . . . . ?
Zn1 N1 C2 C3 -50(2) . . . . ?
Zn1 N1 C2 C1 74(2) . . . . ?
C5 C1 C2 N1 177(2) . . . . ?
C4 C1 C2 N1 58(3) . . . . ?
S1 C1 C2 N1 -55(3) . . . . ?
C5 C1 C2 C3 -61(3) . . . . ?
C4 C1 C2 C3 180(2) . . . . ?
S1 C1 C2 C3 67(3) . . . . ?
Zn1 O1 C3 O2 -170(2) . . . . ?
Zn1 O1 C3 C2 10(3) . . . . ?
N1 C2 C3 O2 -153(2) . . . . ?
C1 C2 C3 O2 82(3) . . . . ?
N1 C2 C3 O1 28(3) . . . . ?
C1 C2 C3 O1 -98(3) . . . . ?
Au2 S2 C6 C10 -111(2) . . . . ?
Zn1 S2 C6 C10 142(2) . . . . ?
Au2 S2 C6 C9 11(2) . . . . ?
Zn1 S2 C6 C9 -95.0(19) . . . . ?
Au2 S2 C6 C7 125.0(15) . . . . ?
Zn1 S2 C6 C7 18.6(18) . . . . ?
Zn1 N2 C7 C8 -50(2) . . . . ?
Zn1 N2 C7 C6 69(2) . . . . ?
C10 C6 C7 C8 -68(3) . . . . ?
C9 C6 C7 C8 177(2) . . . . ?
S2 C6 C7 C8 59(3) . . . . ?
C10 C6 C7 N2 174(2) . . . . ?
C9 C6 C7 N2 58(3) . . . . ?
S2 C6 C7 N2 -59(2) . . . . ?
Zn1 O3 C8 O4 -165(2) . . . . ?
Zn1 O3 C8 C7 11(3) . . . . ?
N2 C7 C8 O3 27(3) . . . . ?
C6 C7 C8 O3 -93(3) . . . . ?
N2 C7 C8 O4 -156(2) . . . . ?
C6 C7 C8 O4 84(3) . . . . ?
C30 P2 C11 P1 -167.0(14) . . . . ?
C24 P2 C11 P1 83.7(18) . . . . ?
Au2 P2 C11 P1 -39.6(19) . . . . ?
C18 P1 C11 P2 -64.5(19) . . . . ?
C12 P1 C11 P2 -177.8(15) . . . . ?
Au1 P1 C11 P2 60.6(18) . . . . ?
C18 P1 C12 C13 173.2(12) . . . . ?
C11 P1 C12 C13 -73.8(15) . . . . ?
Au1 P1 C12 C13 48.6(13) . . . . ?
C18 P1 C12 C17 -7.5(16) . . . . ?
C11 P1 C12 C17 105.5(16) . . . . ?
Au1 P1 C12 C17 -132.1(11) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
P1 C12 C13 C14 179.3(16) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
P1 C12 C17 C16 -179.2(18) . . . . ?
C12 P1 C18 C19 -120.5(13) . . . . ?
C11 P1 C18 C19 129.6(15) . . . . ?
Au1 P1 C18 C19 4.0(14) . . . . ?
C12 P1 C18 C23 61.6(16) . . . . ?
C11 P1 C18 C23 -48.3(18) . . . . ?
Au1 P1 C18 C23 -174.0(10) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
P1 C18 C19 C20 -178.0(16) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
P1 C18 C23 C22 177.9(17) . . . . ?
C11 P2 C24 C25 -127.5(15) . . . . ?
C30 P2 C24 C25 121.9(13) . . . . ?
Au2 P2 C24 C25 -5.3(14) . . . . ?
C11 P2 C24 C29 53.1(16) . . . . ?
C30 P2 C24 C29 -57.4(14) . . . . ?
Au2 P2 C24 C29 175.3(9) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
P2 C24 C25 C26 -179.4(15) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
P2 C24 C29 C28 179.4(15) . . . . ?
C11 P2 C30 C31 -15.6(16) . . . . ?
C24 P2 C30 C31 95.3(12) . . . . ?
Au2 P2 C30 C31 -139.8(9) . . . . ?
C11 P2 C30 C35 166.4(14) . . . . ?
C24 P2 C30 C35 -82.8(12) . . . . ?
Au2 P2 C30 C35 42.2(13) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
P2 C30 C31 C32 -178.0(14) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
P2 C30 C35 C34 178.1(14) . . . . ?
Au3 S3 C36 C37 80(3) . . . . ?
Zn2 S3 C36 C37 -18(3) . . . . ?
Zn2 N3 C37 C36 -75(3) . . . . ?
Zn2 N3 C37 C38 45(3) . . . . ?
S3 C36 C37 N3 62(3) . . . . ?
S3 C36 C37 C38 -58(4) . . . . ?
Zn2 O5 C38 O6 164(4) . . . . ?
Zn2 O5 C38 C37 -15(3) . . . . ?
N3 C37 C38 O6 159(3) . . . . ?
C36 C37 C38 O6 -85(4) . . . . ?
N3 C37 C38 O5 -22(4) . . . . ?
C36 C37 C38 O5 94(4) . . . . ?
Au4 S4 C39 C40 -118(3) . . . . ?
Zn2 S4 C39 C40 -15(3) . . . . ?
S4 C39 C40 N4 52(5) . . . . ?
S4 C39 C40 C41 -58(4) . . . . ?
Zn2 N4 C40 C39 -63(4) . . . . ?
Zn2 N4 C40 C41 52(3) . . . . ?
Zn2 O7 C41 O8 176(3) . . . . ?
Zn2 O7 C41 C40 -11(4) . . . . ?
C39 C40 C41 O8 -97(4) . . . . ?
N4 C40 C41 O8 145(4) . . . . ?
C39 C40 C41 O7 90(4) . . . . ?
N4 C40 C41 O7 -28(4) . . . . ?
C43 P3 C42 P4 -178.2(14) . . . . ?
C49 P3 C42 P4 64.6(17) . . . . ?
Au3 P3 C42 P4 -61.2(17) . . . . ?
C55 P4 C42 P3 -86.1(17) . . . . ?
C61 P4 C42 P3 162.5(14) . . . . ?
Au4 P4 C42 P3 38.1(17) . . . . ?
C42 P3 C43 C44 78.7(16) . . . . ?
C49 P3 C43 C44 -167.8(13) . . . . ?
Au3 P3 C43 C44 -42.3(16) . . . . ?
C42 P3 C43 C48 -100.9(16) . . . . ?
C49 P3 C43 C48 12.6(19) . . . . ?
Au3 P3 C43 C48 138.0(12) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
P3 C43 C44 C45 -180(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
P3 C43 C48 C47 180(2) . . . . ?
C42 P3 C49 C50 48.9(18) . . . . ?
C43 P3 C49 C50 -59.0(17) . . . . ?
Au3 P3 C49 C50 176.7(10) . . . . ?
C42 P3 C49 C54 -130.4(15) . . . . ?
C43 P3 C49 C54 121.8(14) . . . . ?
Au3 P3 C49 C54 -2.6(13) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
P3 C49 C50 C51 -179.3(16) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
P3 C49 C54 C53 179.3(16) . . . . ?
C61 P4 C55 C56 62.9(16) . . . . ?
C42 P4 C55 C56 -45.7(17) . . . . ?
Au4 P4 C55 C56 -168.4(10) . . . . ?
C61 P4 C55 C60 -115.5(14) . . . . ?
C42 P4 C55 C60 136.0(14) . . . . ?
Au4 P4 C55 C60 13.2(15) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
P4 C55 C56 C57 -178.3(17) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
P4 C55 C60 C59 178.4(17) . . . . ?
C55 P4 C61 C62 -90.8(15) . . . . ?
C42 P4 C61 C62 21.7(17) . . . . ?
Au4 P4 C61 C62 142.3(11) . . . . ?
C55 P4 C61 C66 82.9(15) . . . . ?
C42 P4 C61 C66 -164.5(14) . . . . ?
Au4 P4 C61 C66 -44.0(14) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
P4 C61 C62 C63 173.6(17) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
P4 C61 C66 C65 -174.0(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O6 0.91 2.29 3.12(3) 150.1 . yes
N2 H2A O4 0.91 2.48 3.28(3) 147.5 2_645 yes
N3 H3A O2 0.91 2.45 3.21(3) 141.5 . yes
C5 H6 O8 0.98 2.59 3.57(4) 176.3 2_756 yes
C5 H7 O2 0.98 2.54 3.12(3) 117.5 . yes
C10 H12 O4 0.98 2.59 3.16(4) 117.3 . yes

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.199




### END ###



_exptl_crystal_preparation       Luminescent
