#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:54:47 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703587
loop_
_publ_author_name
'Hanprasit, Sasikarn'
'Yoshinari, Nobuto'
'Saito, Daisuke'
'Kato, Masako'
'Konno, Takumi'
_publ_section_title
;
 Homoleptic versus heteroleptic trinuclear systems with mixed l-cysteinate
 and d-penicillaminate regulated by a diphosphine linker.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3503
_journal_page_last               3509
_journal_paper_doi               10.1039/d0dt00440e
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rm
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.128(8)
_cell_angle_beta                 99.779(7)
_cell_angle_gamma                104.476(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5688(2)
_cell_length_b                   15.8075(3)
_cell_length_c                   16.1811(4)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     2429.8(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1995)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Mercury 4.1.3'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.1852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16287
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.046
_diffrn_source                   'Rigaku FR-E SuperBright'
_exptl_absorpt_coefficient_mu    6.607
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.616
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.097(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         14221
_refine_ls_number_restraints     807
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.664
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                8635
_reflns_number_total             14221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00440e2.cif
_cod_data_source_block           2ni
_cod_depositor_comments
'Adding full bibliography for 7703586--7703589.cif.'
_cod_original_cell_volume        2429.84(16)
_cod_database_code               7703587
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.92554(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 . . .
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'
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_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_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
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) . . . . ?
