#------------------------------------------------------------------------------
#$Date: 2024-03-12 11:54:07 +0200 (Tue, 12 Mar 2024) $
#$Revision: 290444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/60/7116075.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_7116075
loop_
_publ_author_name
'Kosuke Igawa'
'Nobuto Yoshinari'
'Takumi Konno'
_publ_section_title
;
 Proton-controlled formation and interconversion of AuI2NiII trinuclear
 and AuI4NiII3 heptanuclear complexes with mixed thiomalate and
 bis(diphenylphosphino)ethane
;
_journal_name_full               Chem.Commun.
_journal_page_first              15573
_journal_paper_doi               10.1039/C4cc07578A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C37.5 H30.51 Au2 Na2 Ni O12 P2 S2'
_chemical_formula_sum            'C37.5 H30.51 Au2 Na2 Ni O12 P2 S2'
_chemical_formula_weight         1297.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.314(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.848(3)
_cell_length_b                   21.586(3)
_cell_length_c                   33.891(3)
_cell_measurement_reflns_used    7106
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_cell_volume                     12531(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.1232
_diffrn_reflns_av_unetI/netI     0.1357
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            92281
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ SuperBright'
_exptl_absorpt_coefficient_mu    5.141
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku, 2014'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             4972
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         7.194
_refine_diff_density_min         -4.403
_refine_diff_density_rms         0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         28575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.822
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.1771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5102
_refine_ls_wR_factor_ref         0.5240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18514
_reflns_number_total             28575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc07578a3.cif
_cod_data_source_block           Na2[2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C75 H61 Au4 Na4 Ni2 O24 P4 S4'
_cod_original_formula_weight         2595.60
_cod_original_formula_moiety         'C75 H61 Au4 Na4 Ni2 O24 P4 S4'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        12532(3)
_cod_database_code               7116075
#BEGIN Tags that were not found in dictionaries:
_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   0.577
_shelx_estimated_absorpt_t_max   0.783
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.28599(5) 0.41257(5) 0.81659(3) 0.0483(3) Uani 1 1 d . .
Au2 Au 0.13391(5) 0.42177(5) 0.83574(3) 0.0521(3) Uani 1 1 d . .
Ni1 Ni 0.29901(17) 0.44181(15) 0.93035(10) 0.0473(7) Uani 1 1 d . .
S1 S 0.3381(3) 0.4770(3) 0.87167(18) 0.0467(13) Uani 1 1 d . .
S2 S 0.1840(4) 0.3795(3) 0.9000(2) 0.0563(15) Uani 1 1 d . .
P1 P 0.2292(4) 0.3579(3) 0.7582(2) 0.0503(15) Uani 1 1 d . .
P2 P 0.0754(4) 0.4632(3) 0.7728(2) 0.0519(15) Uani 1 1 d . .
O1 O 0.3842(10) 0.3744(8) 0.9391(6) 0.060(5) Uani 1 1 d . .
O2 O 0.5064(8) 0.3628(11) 0.9292(6) 0.065(5) Uani 1 1 d . .
O3 O 0.3825(8) 0.5013(9) 0.9636(5) 0.052(4) Uani 1 1 d . .
O4 O 0.4725(10) 0.5772(7) 0.9770(6) 0.053(4) Uani 1 1 d . .
O5 O 0.2200(9) 0.5107(8) 0.9278(5) 0.050(4) Uani 1 1 d . .
O6 O 0.1010(13) 0.5351(11) 0.9312(10) 0.108(10) Uani 1 1 d . .
O7 O 0.2905(9) 0.4097(8) 0.9866(6) 0.052(4) Uani 1 1 d . .
O8 O 0.2413(16) 0.3759(12) 1.0360(7) 0.092(7) Uani 1 1 d . .
C1 C 0.4392(14) 0.4516(11) 0.8968(8) 0.050(5) Uiso 1 1 d . .
H1 H 0.4677 0.4448 0.8756 0.060 Uiso 1 1 calc R U
C2 C 0.4459(16) 0.3918(13) 0.9248(9) 0.058(6) Uiso 1 1 d . .
C3 C 0.4793(14) 0.5070(12) 0.9270(8) 0.050(5) Uiso 1 1 d . .
H2 H 0.5320 0.4931 0.9429 0.060 Uiso 1 1 calc R U
H3 H 0.4864 0.5424 0.9098 0.060 Uiso 1 1 calc R U
C4 C 0.4390(13) 0.5300(11) 0.9564(7) 0.047(5) Uiso 1 1 d . .
C5 C 0.1363(17) 0.4298(13) 0.9318(9) 0.059(6) Uiso 1 1 d . .
H4 H 0.0792 0.4268 0.9177 0.071 Uiso 1 1 calc R U
C6 C 0.1542(16) 0.4939(13) 0.9299(8) 0.058(6) Uiso 1 1 d . .
C7 C 0.1454(16) 0.4010(13) 0.9736(9) 0.060(7) Uiso 1 1 d . .
C8 C 0.2358(17) 0.3957(14) 1.0016(9) 0.063(7) Uiso 1 1 d . .
C9 C 0.2972(9) 0.3350(9) 0.7312(6) 0.062(7) Uiso 1 1 d G .
C10 C 0.3705(10) 0.3169(10) 0.7554(4) 0.058(6) Uiso 1 1 d G .
H5 H 0.3823 0.3186 0.7845 0.070 Uiso 1 1 calc R U
C11 C 0.4263(8) 0.2962(9) 0.7370(6) 0.075(8) Uiso 1 1 d G .
H6 H 0.4764 0.2838 0.7535 0.090 Uiso 1 1 calc R U
C12 C 0.4089(11) 0.2937(10) 0.6944(6) 0.065(7) Uiso 1 1 d G .
H7 H 0.4471 0.2796 0.6818 0.078 Uiso 1 1 calc R U
C13 C 0.3357(13) 0.3119(12) 0.6702(4) 0.18(2) Uiso 1 1 d G .
H8 H 0.3238 0.3101 0.6411 0.210 Uiso 1 1 calc R U
C14 C 0.2798(9) 0.3325(11) 0.6886(5) 0.071(8) Uiso 1 1 d G .
H9 H 0.2298 0.3449 0.6721 0.085 Uiso 1 1 calc R U
C15 C 0.1803(16) 0.2856(14) 0.7636(9) 0.062(7) Uiso 1 1 d . .
C16 C 0.1403(17) 0.2496(15) 0.7359(10) 0.072(8) Uiso 1 1 d . .
H10 H 0.1326 0.2636 0.7085 0.086 Uiso 1 1 calc R U
C17 C 0.1083(19) 0.1965(16) 0.7395(11) 0.081(9) Uiso 1 1 d . .
H11 H 0.0819 0.1728 0.7161 0.097 Uiso 1 1 calc R U
C18 C 0.115(2) 0.1758(19) 0.7800(11) 0.089(10) Uiso 1 1 d . .
H12 H 0.0913 0.1377 0.7840 0.106 Uiso 1 1 calc R U
C19 C 0.159(2) 0.2137(17) 0.8174(12) 0.085(10) Uiso 1 1 d . .
H13 H 0.1647 0.2012 0.8449 0.103 Uiso 1 1 calc R U
C20 C 0.1877(17) 0.2641(14) 0.8077(10) 0.068(7) Uiso 1 1 d . .
H14 H 0.2156 0.2901 0.8295 0.082 Uiso 1 1 calc R U
C21 C 0.1507(14) 0.3982(12) 0.7199(8) 0.051(6) Uiso 1 1 d . .
H15 H 0.1712 0.4386 0.7137 0.062 Uiso 1 1 calc R U
H16 H 0.1375 0.3736 0.6942 0.062 Uiso 1 1 calc R U
C22 C 0.0775(15) 0.4099(12) 0.7312(8) 0.053(6) Uiso 1 1 d . .
H17 H 0.0587 0.3693 0.7382 0.063 Uiso 1 1 calc R U
H18 H 0.0383 0.4249 0.7062 0.063 Uiso 1 1 calc R U
C23 C -0.0299(15) 0.4833(13) 0.7687(8) 0.057(6) Uiso 1 1 d . .
C24 C -0.0817(17) 0.4924(15) 0.7293(10) 0.069(8) Uiso 1 1 d . .
H19 H -0.0672 0.4868 0.7046 0.083 Uiso 1 1 calc R U
C25 C -0.1591(16) 0.5112(13) 0.7301(9) 0.058(6) Uiso 1 1 d . .
H20 H -0.2018 0.5069 0.7061 0.070 Uiso 1 1 calc R U
C26 C -0.1705(18) 0.5334(15) 0.7630(10) 0.073(8) Uiso 1 1 d . .
H21 H -0.2159 0.5574 0.7613 0.087 Uiso 1 1 calc R U
C27 C -0.1158(17) 0.5225(14) 0.8020(10) 0.067(7) Uiso 1 1 d . .
H22 H -0.1288 0.5298 0.8269 0.081 Uiso 1 1 calc R U
C28 C -0.0446(15) 0.5012(12) 0.8019(8) 0.056(6) Uiso 1 1 d . .
H23 H -0.0043 0.4995 0.8271 0.067 Uiso 1 1 calc R U
C29 C 0.1192(15) 0.5361(12) 0.7624(8) 0.052(6) Uiso 1 1 d . .
C30 C 0.1756(18) 0.5657(15) 0.7944(10) 0.070(8) Uiso 1 1 d . .
H24 H 0.1959 0.5473 0.8207 0.084 Uiso 1 1 calc R U
C31 C 0.201(2) 0.6264(17) 0.7843(11) 0.080(9) Uiso 1 1 d . .
H25 H 0.2372 0.6490 0.8051 0.097 Uiso 1 1 calc R U
C32 C 0.1743(17) 0.6512(16) 0.7477(10) 0.072(8) Uiso 1 1 d . .
H26 H 0.1877 0.6925 0.7427 0.086 Uiso 1 1 calc R U
C33 C 0.122(3) 0.612(2) 0.7132(15) 0.112(13) Uiso 1 1 d . .
H27 H 0.1120 0.6251 0.6854 0.134 Uiso 1 1 calc R U
C34 C 0.092(2) 0.5632(17) 0.7218(11) 0.081(9) Uiso 1 1 d . .
H28 H 0.0513 0.5436 0.7014 0.098 Uiso 1 1 calc R U
Au3 Au 0.45583(5) 0.90265(5) 0.83587(3) 0.0498(3) Uani 1 1 d . .
Au4 Au 0.28411(6) 0.89690(5) 0.81861(3) 0.0518(3) Uani 1 1 d . .
Ni2 Ni 0.3735(2) 0.86813(16) 0.92976(10) 0.0542(8) Uani 1 1 d . .
S3 S 0.4607(4) 0.8353(3) 0.8900(2) 0.0541(15) Uani 1 1 d . .
S4 S 0.2829(4) 0.9351(3) 0.8825(2) 0.0591(16) Uani 1 1 d . .
P3 P 0.4486(4) 0.9602(3) 0.7782(2) 0.0460(13) Uani 1 1 d . .
P4 P 0.2756(4) 0.8586(3) 0.7553(2) 0.0514(15) Uani 1 1 d . .
O9 O 0.4566(11) 0.9326(10) 0.9550(7) 0.072(6) Uani 1 1 d . .
O10 O 0.5845(14) 0.9538(10) 0.9683(8) 0.098(8) Uani 1 1 d . .
O11 O 0.4346(11) 0.8068(8) 0.9735(6) 0.059(4) Uani 1 1 d . .
O12 O 0.5116(11) 0.7221(9) 0.9929(6) 0.068(5) Uani 1 1 d . .
O13 O 0.2862(9) 0.8025(9) 0.9091(6) 0.058(4) Uani 1 1 d . .
O14 O 0.1634(11) 0.7846(11) 0.8737(8) 0.097(9) Uani 1 1 d . .
O15 O 0.3177(11) 0.8971(8) 0.9711(6) 0.063(5) Uani 1 1 d . .
O16 O 0.2241(16) 0.9077(13) 1.0052(7) 0.100(9) Uani 1 1 d . .
C35 C 0.5445(17) 0.8625(14) 0.9338(9) 0.065(7) Uiso 1 1 d . .
H29 H 0.5900 0.8700 0.9227 0.078 Uiso 1 1 calc R U
C36 C 0.5285(19) 0.9239(16) 0.9547(10) 0.071(8) Uiso 1 1 d . .
C37 C 0.5652(16) 0.8038(13) 0.9642(9) 0.062(7) Uiso 1 1 d . .
H30 H 0.5861 0.7707 0.9500 0.074 Uiso 1 1 calc R U
H31 H 0.6076 0.8161 0.9887 0.074 Uiso 1 1 calc R U
C38 C 0.5019(14) 0.7774(12) 0.9783(8) 0.051(6) Uiso 1 1 d . .
C39 C 0.2009(15) 0.8877(12) 0.8927(8) 0.053(6) Uiso 1 1 d . .
H32 H 0.1525 0.8971 0.8702 0.064 Uiso 1 1 calc R U
C40 C 0.2156(17) 0.8217(14) 0.8912(9) 0.064(7) Uiso 1 1 d . .
C41 C 0.189(2) 0.9118(17) 0.9306(11) 0.081(9) Uiso 1 1 d . .
C42 C 0.245(2) 0.8983(16) 0.9675(11) 0.076(9) Uiso 1 1 d . .
C43 C 0.5462(14) 0.9746(12) 0.7729(8) 0.053(6) Uiso 1 1 d . .
C44 C 0.6087(18) 0.9799(15) 0.8055(10) 0.074(8) Uiso 1 1 d . .
H33 H 0.6049 0.9668 0.8316 0.089 Uiso 1 1 calc R U
C45 C 0.677(2) 1.0032(18) 0.8026(13) 0.093(10) Uiso 1 1 d . .
H34 H 0.7205 1.0038 0.8264 0.112 Uiso 1 1 calc R U
C46 C 0.686(2) 1.0284(17) 0.7626(12) 0.086(10) Uiso 1 1 d . .
H35 H 0.7314 1.0492 0.7608 0.103 Uiso 1 1 calc R U
C47 C 0.6333(15) 1.0205(13) 0.7348(9) 0.059(6) Uiso 1 1 d . .
H36 H 0.6393 1.0335 0.7091 0.071 Uiso 1 1 calc R U
C48 C 0.5561(19) 0.9921(15) 0.7339(10) 0.075(8) Uiso 1 1 d . .
H37 H 0.5161 0.9861 0.7089 0.090 Uiso 1 1 calc R U
C49 C 0.4024(14) 1.0347(11) 0.7764(7) 0.048(5) Uiso 1 1 d . .
C50 C 0.3734(15) 1.0539(13) 0.8069(9) 0.059(6) Uiso 1 1 d . .
H38 H 0.3777 1.0268 0.8295 0.071 Uiso 1 1 calc R U
C51 C 0.3348(17) 1.1152(14) 0.8074(10) 0.068(7) Uiso 1 1 d . .
H39 H 0.3141 1.1275 0.8292 0.082 Uiso 1 1 calc R U
C52 C 0.3318(16) 1.1493(14) 0.7770(9) 0.065(7) Uiso 1 1 d . .
H40 H 0.3136 1.1906 0.7773 0.078 Uiso 1 1 calc R U
C53 C 0.3532(18) 1.1301(15) 0.7438(10) 0.072(8) Uiso 1 1 d . .
H41 H 0.3412 1.1563 0.7203 0.087 Uiso 1 1 calc R U
C54 C 0.3925(14) 1.0733(11) 0.7415(8) 0.051(6) Uiso 1 1 d . .
H42 H 0.4106 1.0623 0.7185 0.061 Uiso 1 1 calc R U
C55 C 0.3988(13) 0.9172(11) 0.7314(7) 0.047(5) Uiso 1 1 d . .
H43 H 0.4115 0.9377 0.7079 0.056 Uiso 1 1 calc R U
H44 H 0.4217 0.8751 0.7338 0.056 Uiso 1 1 calc R U
C56 C 0.3141(14) 0.9104(12) 0.7207(8) 0.051(6) Uiso 1 1 d . .
H45 H 0.2957 0.8940 0.6924 0.062 Uiso 1 1 calc R U
H46 H 0.2908 0.9520 0.7207 0.062 Uiso 1 1 calc R U
C57 C 0.1732(15) 0.8404(12) 0.7268(8) 0.055(6) Uiso 1 1 d . .
C58 C 0.143(2) 0.8537(16) 0.6919(11) 0.081(9) Uiso 1 1 d . .
H47 H 0.1755 0.8748 0.6780 0.097 Uiso 1 1 calc R U
C59 C 0.061(2) 0.8411(18) 0.6673(12) 0.091(10) Uiso 1 1 d . .
H48 H 0.0382 0.8541 0.6398 0.110 Uiso 1 1 calc R U
C60 C 0.023(2) 0.8063(16) 0.6918(11) 0.079(9) Uiso 1 1 d . .
H49 H -0.0285 0.7916 0.6791 0.095 Uiso 1 1 calc R U
C61 C 0.0557(16) 0.7926(13) 0.7329(9) 0.060(7) Uiso 1 1 d . .
H50 H 0.0288 0.7672 0.7473 0.072 Uiso 1 1 calc R U
C62 C 0.1242(19) 0.8151(16) 0.7515(11) 0.081(9) Uiso 1 1 d . .
H51 H 0.1424 0.8153 0.7807 0.097 Uiso 1 1 calc R U
C63 C 0.3264(15) 0.7838(13) 0.7548(9) 0.060(7) Uiso 1 1 d . .
C64 C 0.3612(16) 0.7556(13) 0.7902(9) 0.062(7) Uiso 1 1 d . .
H52 H 0.3576 0.7712 0.8158 0.074 Uiso 1 1 calc R U
C65 C 0.4065(18) 0.6976(15) 0.7876(10) 0.072(8) Uiso 1 1 d . .
H53 H 0.4368 0.6763 0.8112 0.086 Uiso 1 1 calc R U
C66 C 0.4007(18) 0.6795(16) 0.7506(10) 0.075(8) Uiso 1 1 d . .
H54 H 0.4247 0.6405 0.7493 0.091 Uiso 1 1 calc R U
C67 C 0.3697(18) 0.7030(15) 0.7164(11) 0.075(8) Uiso 1 1 d . .
H55 H 0.3706 0.6832 0.6915 0.090 Uiso 1 1 calc R U
C68 C 0.3326(16) 0.7620(13) 0.7168(9) 0.062(7) Uiso 1 1 d . .
H56 H 0.3130 0.7854 0.6924 0.074 Uiso 1 1 calc R U
Na1 Na 0.4102(6) 0.6585(5) 1.0036(3) 0.059(2) Uani 1 1 d . .
Na2 Na 0.2148(6) 0.6174(5) 0.9413(4) 0.066(3) Uani 1 1 d . .
Na3 Na 0.5834(5) 0.6348(5) 0.9906(3) 0.056(2) Uani 1 1 d . .
Na4 Na 0.4326(8) 0.9374(6) 1.0200(4) 0.074(3) Uani 1 1 d . .
O17 O 0.1961(13) 0.7070(17) 0.9822(9) 0.131(12) Uani 1 1 d . .
C69 C 0.134(3) 0.749(2) 0.9751(15) 0.120(15) Uiso 1 1 d . .
H57 H 0.1445 0.7795 0.9973 0.180 Uiso 1 1 calc R U
H58 H 0.1282 0.7700 0.9488 0.180 Uiso 1 1 calc R U
H59 H 0.0858 0.7265 0.9742 0.180 Uiso 1 1 calc R U
O18 O 0.3203(14) 0.6761(12) 0.9313(5) 0.092(8) Uani 1 1 d . .
C70 C 0.3576(19) 0.6669(17) 0.8979(10) 0.082(9) Uiso 1 1 d . .
H60 H 0.3997 0.6972 0.9008 0.122 Uiso 1 1 calc R U
H61 H 0.3793 0.6249 0.8997 0.122 Uiso 1 1 calc R U
H62 H 0.3187 0.6724 0.8713 0.122 Uiso 1 1 calc R U
O19 O 0.3124(10) 0.5821(9) 1.0033(6) 0.061(5) Uani 1 1 d . .
C71 C 0.2819(17) 0.5589(14) 1.0337(9) 0.065(7) Uiso 1 1 d . .
H63 H 0.2421 0.5276 1.0218 0.097 Uiso 1 1 calc R U
H64 H 0.3238 0.5399 1.0554 0.097 Uiso 1 1 calc R U
H65 H 0.2581 0.5927 1.0453 0.097 Uiso 1 1 calc R U
O20 O 0.5467(14) 0.8886(10) 1.0556(9) 0.095(8) Uani 1 1 d . .
C72 C 0.610(3) 0.915(2) 1.0749(15) 0.112(14) Uiso 1 1 d . .
H66 H 0.6491 0.8829 1.0872 0.167 Uiso 1 1 calc R U
H67 H 0.6293 0.9399 1.0557 0.167 Uiso 1 1 calc R U
H68 H 0.6012 0.9410 1.0966 0.167 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
Ni Ni 0.3393 1.1124 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 '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
P1 Au1 S1 173.9(2) . .
P1 Au1 Au2 90.77(17) . .
S1 Au1 Au2 88.19(15) . .
P2 Au2 S2 175.8(2) . .
P2 Au2 Au1 91.62(17) . .
S2 Au2 Au1 92.55(17) . .
O5 Ni1 O3 87.3(7) . .
O5 Ni1 O1 174.1(7) . .
O3 Ni1 O1 88.2(7) . .
O5 Ni1 O7 93.1(7) . .
O3 Ni1 O7 86.2(7) . .
O1 Ni1 O7 82.7(7) . .
O5 Ni1 S1 95.3(5) . .
O3 Ni1 S1 85.5(5) . .
O1 Ni1 S1 88.2(6) . .
O7 Ni1 S1 167.9(5) . .
O5 Ni1 S2 83.9(5) . .
O3 Ni1 S2 168.0(5) . .
O1 Ni1 S2 99.9(5) . .
O7 Ni1 S2 86.1(5) . .
S1 Ni1 S2 103.4(2) . .
O5 Ni1 Na3 131.8(5) . 3_667
O3 Ni1 Na3 70.9(5) . 3_667
O1 Ni1 Na3 42.7(6) . 3_667
O7 Ni1 Na3 44.7(5) . 3_667
S1 Ni1 Na3 123.8(2) . 3_667
S2 Ni1 Na3 109.3(3) . 3_667
C1 S1 Au1 108.3(8) . .
C1 S1 Ni1 89.9(8) . .
Au1 S1 Ni1 109.5(3) . .
C5 S2 Au2 101.2(9) . .
C5 S2 Ni1 84.4(9) . .
Au2 S2 Ni1 103.8(3) . .
C9 P1 C15 103.2(11) . .
C9 P1 C21 105.3(10) . .
C15 P1 C21 100.6(12) . .
C9 P1 Au1 112.7(7) . .
C15 P1 Au1 117.6(10) . .
C21 P1 Au1 115.6(9) . .
C22 P2 C29 106.9(12) . .
C22 P2 C23 108.8(12) . .
C29 P2 C23 104.9(12) . .
C22 P2 Au2 111.8(9) . .
C29 P2 Au2 114.1(9) . .
C23 P2 Au2 110.0(9) . .
C2 O1 Ni1 112.8(15) . .
C2 O1 Na3 113.5(15) . 3_667
Ni1 O1 Na3 99.8(9) . 3_667
C2 O2 Na1 120.6(18) . 3_667
C4 O3 Ni1 134.1(15) . .
C4 O4 Na3 142.3(16) . .
C4 O4 Na1 126.4(15) . .
Na3 O4 Na1 89.6(6) . .
C6 O5 Ni1 115.9(17) . .
C6 O5 Na2 100.6(16) . .
Ni1 O5 Na2 140.5(8) . .
C6 O6 Na2 85.5(17) . .
C8 O7 Ni1 135.9(18) . .
C8 O7 Na3 123.0(18) . 3_667
Ni1 O7 Na3 97.3(7) . 3_667
C2 C1 C3 106(2) . .
C2 C1 S1 114.7(17) . .
C3 C1 S1 106.0(16) . .
C2 C1 H1 109.9 . .
C3 C1 H1 109.9 . .
S1 C1 H1 109.9 . .
O2 C2 O1 126(3) . .
O2 C2 C1 114(2) . .
O1 C2 C1 120(2) . .
O2 C2 Na3 99.4(17) . 3_667
O1 C2 Na3 42.6(12) . 3_667
C1 C2 Na3 134.2(17) . 3_667
C4 C3 C1 118(2) . .
C4 C3 H2 107.8 . .
C1 C3 H2 107.8 . .
C4 C3 H3 107.8 . .
C1 C3 H3 107.8 . .
H2 C3 H3 107.2 . .
O3 C4 O4 124(2) . .
O3 C4 C3 122(2) . .
O4 C4 C3 113(2) . .
C6 C5 C7 118(2) . .
C6 C5 S2 113(2) . .
C7 C5 S2 110.6(19) . .
C6 C5 H4 104.5 . .
C7 C5 H4 104.5 . .
S2 C5 H4 104.5 . .
O5 C6 O6 120(3) . .
O5 C6 C5 121(2) . .
O6 C6 C5 119(3) . .
O5 C6 Na2 54.0(13) . .
O6 C6 Na2 67.3(16) . .
C5 C6 Na2 168(2) . .
C5 C7 C8 114(2) . .
O8 C8 O7 127(3) . .
O8 C8 C7 112(3) . .
O7 C8 C7 120(3) . .
C10 C9 C14 120.0 . .
C10 C9 P1 116.1(11) . .
C14 C9 P1 123.9(11) . .
C11 C10 C9 120.0 . .
C11 C10 H5 120.0 . .
C9 C10 H5 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H6 120.0 . .
C12 C11 H6 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H7 120.0 . .
C13 C12 H7 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H8 120.0 . .
C14 C13 H8 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H9 120.0 . .
C9 C14 H9 120.0 . .
C16 C15 C20 114(3) . .
C16 C15 P1 129(3) . .
C20 C15 P1 116(2) . .
C15 C16 C17 130(4) . .
C15 C16 H10 115.1 . .
C17 C16 H10 115.1 . .
C16 C17 C18 117(3) . .
C16 C17 H11 121.7 . .
C18 C17 H11 121.7 . .
C17 C18 C19 121(3) . .
C17 C18 H12 119.4 . .
C19 C18 H12 119.4 . .
C20 C19 C18 113(3) . .
C20 C19 H13 123.4 . .
C18 C19 H13 123.4 . .
C19 C20 C15 125(3) . .
C19 C20 H14 117.5 . .
C15 C20 H14 117.5 . .
C22 C21 P1 116.6(19) . .
C22 C21 H15 108.1 . .
P1 C21 H15 108.1 . .
C22 C21 H16 108.1 . .
P1 C21 H16 108.1 . .
H15 C21 H16 107.3 . .
C21 C22 P2 121.1(19) . .
C21 C22 H17 107.0 . .
P2 C22 H17 107.0 . .
C21 C22 H18 107.0 . .
P2 C22 H18 107.0 . .
H17 C22 H18 106.8 . .
C28 C23 C24 123(3) . .
C28 C23 P2 117(2) . .
C24 C23 P2 118(2) . .
C23 C24 C25 113(3) . .
C23 C24 H19 123.4 . .
C25 C24 H19 123.4 . .
C26 C25 C24 121(3) . .
C26 C25 H20 119.7 . .
C24 C25 H20 119.7 . .
C25 C26 C27 121(3) . .
C25 C26 H21 119.7 . .
C27 C26 H21 119.7 . .
C28 C27 C26 117(3) . .
C28 C27 H22 121.5 . .
C26 C27 H22 121.5 . .
C23 C28 C27 122(3) . .
C23 C28 H23 119.1 . .
C27 C28 H23 119.1 . .
C30 C29 C34 122(3) . .
C30 C29 P2 119(2) . .
C34 C29 P2 119(2) . .
C29 C30 C31 115(3) . .
C29 C30 H24 122.4 . .
C31 C30 H24 122.4 . .
C32 C31 C30 123(3) . .
C32 C31 H25 118.7 . .
C30 C31 H25 118.7 . .
C31 C32 C33 119(4) . .
C31 C32 H26 120.7 . .
C33 C32 H26 120.7 . .
C34 C33 C32 120(4) . .
C34 C33 H27 120.2 . .
C32 C33 H27 120.2 . .
C33 C34 C29 121(4) . .
C33 C34 H28 119.6 . .
C29 C34 H28 119.6 . .
P3 Au3 S3 174.1(2) . .
P3 Au3 Au4 92.71(16) . .
S3 Au3 Au4 86.36(17) . .
P4 Au4 S4 175.7(2) . .
P4 Au4 Au3 89.59(17) . .
S4 Au4 Au3 94.68(18) . .
O15 Ni2 O9 86.6(8) . .
O15 Ni2 O11 88.0(7) . .
O9 Ni2 O11 87.8(7) . .
O15 Ni2 O13 88.6(7) . .
O9 Ni2 O13 174.8(8) . .
O11 Ni2 O13 90.0(8) . .
O15 Ni2 S4 84.6(6) . .
O9 Ni2 S4 98.2(6) . .
O11 Ni2 S4 170.2(6) . .
O13 Ni2 S4 83.4(6) . .
O15 Ni2 S3 170.2(6) . .
O9 Ni2 S3 85.9(6) . .
O11 Ni2 S3 85.4(5) . .
O13 Ni2 S3 98.7(5) . .
S4 Ni2 S3 102.8(3) . .
O15 Ni2 Na4 46.6(6) . .
O9 Ni2 Na4 45.3(6) . .
O11 Ni2 Na4 69.9(5) . .
O13 Ni2 Na4 129.5(6) . .
S4 Ni2 Na4 108.9(3) . .
S3 Ni2 Na4 123.9(3) . .
C35 S3 Au3 105.8(10) . .
C35 S3 Ni2 87.9(10) . .
Au3 S3 Ni2 111.5(3) . .
C39 S4 Au4 100.9(8) . .
C39 S4 Ni2 87.9(8) . .
Au4 S4 Ni2 103.1(3) . .
C49 P3 C43 106.5(12) . .
C49 P3 C55 108.3(11) . .
C43 P3 C55 104.1(11) . .
C49 P3 Au3 115.5(8) . .
C43 P3 Au3 110.5(9) . .
C55 P3 Au3 111.2(8) . .
C57 P4 C63 102.9(12) . .
C57 P4 C56 106.2(12) . .
C63 P4 C56 104.2(12) . .
C57 P4 Au4 111.5(9) . .
C63 P4 Au4 115.1(9) . .
C56 P4 Au4 115.7(9) . .
C36 O9 Ni2 120(2) . .
C36 O9 Na4 117(2) . .
Ni2 O9 Na4 96.9(8) . .
C36 O10 Na4 118(2) . 3_677
C38 O11 Ni2 132.4(16) . .
C38 O12 Na3 140.0(18) . .
C38 O12 Na1 124.7(17) . .
Na3 O12 Na1 89.3(7) . .
C40 O13 Ni2 118.4(18) . .
C42 O15 Ni2 129(2) . .
C42 O15 Na4 135(2) . .
Ni2 O15 Na4 95.6(8) . .
C36 C35 C37 115(2) . .
C36 C35 S3 115(2) . .
C37 C35 S3 104.3(19) . .
C36 C35 H29 107.7 . .
C37 C35 H29 107.7 . .
S3 C35 H29 107.7 . .
O10 C36 O9 131(3) . .
O10 C36 C35 114(3) . .
O9 C36 C35 116(3) . .
C38 C37 C35 117(2) . .
C38 C37 H30 108.0 . .
C35 C37 H30 108.0 . .
C38 C37 H31 108.0 . .
C35 C37 H31 108.0 . .
H30 C37 H31 107.2 . .
O12 C38 O11 121(2) . .
O12 C38 C37 117(2) . .
O11 C38 C37 122(2) . .
C40 C39 C41 117(3) . .
C40 C39 S4 111.5(19) . .
C41 C39 S4 106(2) . .
C40 C39 H32 107.3 . .
C41 C39 H32 107.3 . .
S4 C39 H32 107.3 . .
O14 C40 O13 121(3) . .
O14 C40 C39 122(3) . .
O13 C40 C39 117(3) . .
C42 C41 C39 118(3) . .
O15 C42 C41 123(3) . .
O15 C42 O16 115(3) . .
C41 C42 O16 118(3) . .
C44 C43 C48 117(3) . .
C44 C43 P3 122(2) . .
C48 C43 P3 120(2) . .
C43 C44 C45 122(3) . .
C43 C44 H33 118.8 . .
C45 C44 H33 118.8 . .
C44 C45 C46 122(4) . .
C44 C45 H34 119.2 . .
C46 C45 H34 119.2 . .
C47 C46 C45 115(4) . .
C47 C46 H35 122.5 . .
C45 C46 H35 122.5 . .
C46 C47 C48 128(3) . .
C46 C47 H36 116.1 . .
C48 C47 H36 116.1 . .
C43 C48 C47 116(3) . .
C43 C48 H37 122.0 . .
C47 C48 H37 122.0 . .
C50 C49 C54 118(2) . .
C50 C49 P3 121(2) . .
C54 C49 P3 120.1(18) . .
C49 C50 C51 124(3) . .
C49 C50 H38 117.9 . .
C51 C50 H38 117.9 . .
C52 C51 C50 115(3) . .
C52 C51 H39 122.6 . .
C50 C51 H39 122.6 . .
C51 C52 C53 123(3) . .
C51 C52 H40 118.4 . .
C53 C52 H40 118.4 . .
C52 C53 C54 125(3) . .
C52 C53 H41 117.7 . .
C54 C53 H41 117.7 . .
C49 C54 C53 114(2) . .
C49 C54 H42 123.0 . .
C53 C54 H42 123.0 . .
C56 C55 P3 118.7(18) . .
C56 C55 H43 107.6 . .
P3 C55 H43 107.6 . .
C56 C55 H44 107.6 . .
P3 C55 H44 107.6 . .
H43 C55 H44 107.1 . .
C55 C56 P4 116.1(18) . .
C55 C56 H45 108.3 . .
P4 C56 H45 108.3 . .
C55 C56 H46 108.3 . .
P4 C56 H46 108.3 . .
H45 C56 H46 107.4 . .
C58 C57 C62 119(3) . .
C58 C57 P4 125(3) . .
C62 C57 P4 116(2) . .
C57 C58 C59 127(4) . .
C57 C58 H47 116.4 . .
C59 C58 H47 116.4 . .
C60 C59 C58 109(3) . .
C60 C59 H48 125.4 . .
C58 C59 H48 125.4 . .
C61 C60 C59 124(3) . .
C61 C60 H49 118.0 . .
C59 C60 H49 118.0 . .
C62 C61 C60 119(3) . .
C62 C61 H50 120.5 . .
C60 C61 H50 120.5 . .
C61 C62 C57 119(3) . .
C61 C62 H51 120.4 . .
C57 C62 H51 120.4 . .
C64 C63 C68 122(3) . .
C64 C63 P4 120(2) . .
C68 C63 P4 118(2) . .
C63 C64 C65 117(3) . .
C63 C64 H52 121.6 . .
C65 C64 H52 121.6 . .
C66 C65 C64 114(3) . .
C66 C65 H53 122.8 . .
C64 C65 H53 122.8 . .
C67 C66 C65 132(4) . .
C67 C66 H54 113.8 . .
C65 C66 H54 113.8 . .
C66 C67 C68 116(3) . .
C66 C67 H55 122.0 . .
C68 C67 H55 122.0 . .
C63 C68 C67 117(3) . .
C63 C68 H56 121.3 . .
C67 C68 H56 121.3 . .
O12 Na1 O4 85.0(7) . .
O12 Na1 O2 87.7(7) . 3_667
O4 Na1 O2 89.3(7) . 3_667
O12 Na1 O19 168.5(9) . .
O4 Na1 O19 84.8(7) . .
O2 Na1 O19 97.4(8) 3_667 .
O12 Na1 O18 93.9(8) . .
O4 Na1 O18 88.9(7) . .
O2 Na1 O18 177.5(10) 3_667 .
O19 Na1 O18 80.6(9) . .
O12 Na1 Na3 44.3(5) . .
O4 Na1 Na3 43.8(5) . .
O2 Na1 Na3 75.0(5) 3_667 .
O19 Na1 Na3 127.1(6) . .
O18 Na1 Na3 104.9(6) . .
O12 Na1 Na2 134.3(6) . .
O4 Na1 Na2 94.2(6) . .
O2 Na1 Na2 138.1(6) 3_667 .
O19 Na1 Na2 41.7(5) . .
O18 Na1 Na2 40.4(7) . .
Na3 Na1 Na2 131.9(4) . .
O5 Na2 O18 114.8(8) . .
O5 Na2 O19 78.7(7) . .
O18 Na2 O19 83.5(7) . .
O5 Na2 O17 154.0(11) . .
O18 Na2 O17 84.2(10) . .
O19 Na2 O17 86.4(9) . .
O5 Na2 O6 52.4(6) . .
O18 Na2 O6 162.1(9) . .
O19 Na2 O6 103.8(9) . .
O17 Na2 O6 112.3(10) . .
O5 Na2 C6 25.4(6) . .
O18 Na2 C6 139.8(9) . .
O19 Na2 C6 88.7(8) . .
O17 Na2 C6 134.7(11) . .
O6 Na2 C6 27.2(7) . .
O5 Na2 Na1 105.5(5) . .
O18 Na2 Na1 44.2(5) . .
O19 Na2 Na1 40.8(5) . .
O17 Na2 Na1 75.0(7) . .
O6 Na2 Na1 144.4(7) . .
C6 Na2 Na1 124.7(7) . .
O4 Na3 O12 89.6(7) . .
O4 Na3 O1 96.5(8) . 3_667
O12 Na3 O1 90.8(8) . 3_667
O4 Na3 O7 122.6(7) . 3_667
O12 Na3 O7 144.2(8) . 3_667
O1 Na3 O7 71.8(7) 3_667 3_667
O4 Na3 C2 73.9(7) . 3_667
O12 Na3 C2 83.0(8) . 3_667
O1 Na3 C2 23.9(7) 3_667 3_667
O7 Na3 C2 90.8(7) 3_667 3_667
O4 Na3 Na1 46.6(5) . .
O12 Na3 Na1 46.4(6) . .
O1 Na3 Na1 81.1(6) 3_667 .
O7 Na3 Na1 149.7(6) 3_667 .
C2 Na3 Na1 59.8(6) 3_667 .
O4 Na3 Ni1 101.9(5) . 3_667
O12 Na3 Ni1 127.6(6) . 3_667
O1 Na3 Ni1 37.5(5) 3_667 3_667
O7 Na3 Ni1 38.0(4) 3_667 3_667
C2 Na3 Ni1 53.1(5) 3_667 3_667
Na1 Na3 Ni1 111.9(3) . 3_667
O20 Na4 O9 95.9(10) . .
O20 Na4 O15 130.5(9) . .
O9 Na4 O15 71.6(8) . .
O20 Na4 O10 119.5(10) . 3_677
O9 Na4 O10 105.1(9) . 3_677
O15 Na4 O10 110.0(8) . 3_677
O20 Na4 Ni2 106.4(8) . .
O9 Na4 Ni2 37.8(6) . .
O15 Na4 Ni2 37.8(5) . .
O10 Na4 Ni2 124.8(7) 3_677 .
O20 Na4 Na4 87.7(8) . 3_677
O9 Na4 Na4 56.1(6) . 3_677
O15 Na4 Na4 118.5(7) . 3_677
O10 Na4 Na4 61.7(7) 3_677 3_677
Ni2 Na4 Na4 93.3(4) . 3_677
C69 O17 Na2 130(3) . .
O17 C69 H57 109.5 . .
O17 C69 H58 109.5 . .
H57 C69 H58 109.5 . .
O17 C69 H59 109.5 . .
H57 C69 H59 109.5 . .
H58 C69 H59 109.5 . .
C70 O18 Na2 126(2) . .
C70 O18 Na1 114.6(17) . .
Na2 O18 Na1 95.4(8) . .
O18 C70 H60 109.5 . .
O18 C70 H61 109.5 . .
H60 C70 H61 109.5 . .
O18 C70 H62 109.5 . .
H60 C70 H62 109.5 . .
H61 C70 H62 109.5 . .
C71 O19 Na1 133.0(17) . .
C71 O19 Na2 114.7(16) . .
Na1 O19 Na2 97.6(8) . .
O19 C71 H63 109.5 . .
O19 C71 H64 109.5 . .
H63 C71 H64 109.5 . .
O19 C71 H65 109.5 . .
H63 C71 H65 109.5 . .
H64 C71 H65 109.5 . .
C72 O20 Na4 127(3) . .
O20 C72 H66 109.5 . .
O20 C72 H67 109.5 . .
H66 C72 H67 109.5 . .
O20 C72 H68 109.5 . .
H66 C72 H68 109.5 . .
H67 C72 H68 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.283(6) .
Au1 S1 2.304(6) .
Au1 Au2 2.9695(14) .
Au2 P2 2.279(7) .
Au2 S2 2.298(7) .
Ni1 O5 2.034(17) .
Ni1 O3 2.049(17) .
Ni1 O1 2.065(17) .
Ni1 O7 2.074(17) .
Ni1 S1 2.408(7) .
Ni1 S2 2.429(7) .
Ni1 Na3 3.340(10) 3_667
S1 C1 1.85(2) .
S2 C5 1.89(3) .
P1 C9 1.782(15) .
P1 C15 1.82(3) .
P1 C21 1.84(3) .
P2 C22 1.83(3) .
P2 C29 1.83(3) .
P2 C23 1.90(3) .
O1 C2 1.38(3) .
O1 Na3 2.30(2) 3_667
O2 C2 1.22(3) .
O2 Na1 2.39(2) 3_667
O3 C4 1.26(3) .
O4 C4 1.28(3) .
O4 Na3 2.272(19) .
O4 Na1 2.385(19) .
O5 C6 1.25(3) .
O5 Na2 2.35(2) .
O6 C6 1.31(3) .
O6 Na2 2.65(3) .
O7 C8 1.26(3) .
O7 Na3 2.368(18) 3_667
O8 C8 1.22(4) .
C1 C2 1.59(4) .
C1 C3 1.61(3) .
C1 H1 1.0000 .
C2 Na3 3.11(3) 3_667
C3 C4 1.47(3) .
C3 H2 0.9900 .
C3 H3 0.9900 .
C5 C6 1.43(4) .
C5 C7 1.51(4) .
C5 H4 1.0000 .
C6 Na2 2.86(3) .
C7 C8 1.63(4) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 H5 0.9500 .
C11 C12 1.3900 .
C11 H6 0.9500 .
C12 C13 1.3900 .
C12 H7 0.9500 .
C13 C14 1.3900 .
C13 H8 0.9500 .
C14 H9 0.9500 .
C15 C16 1.27(4) .
C15 C20 1.54(4) .
C16 C17 1.30(4) .
C16 H10 0.9500 .
C17 C18 1.42(5) .
C17 H11 0.9500 .
C18 C19 1.53(5) .
C18 H12 0.9500 .
C19 C20 1.28(4) .
C19 H13 0.9500 .
C20 H14 0.9500 .
C21 C22 1.48(3) .
C21 H15 0.9900 .
C21 H16 0.9900 .
C22 H17 0.9900 .
C22 H18 0.9900 .
C23 C28 1.28(3) .
C23 C24 1.41(4) .
C24 C25 1.45(4) .
C24 H19 0.9500 .
C25 C26 1.28(4) .
C25 H20 0.9500 .
C26 C27 1.43(4) .
C26 H21 0.9500 .
C27 C28 1.35(4) .
C27 H22 0.9500 .
C28 H23 0.9500 .
C29 C30 1.41(4) .
C29 C34 1.45(4) .
C30 C31 1.46(5) .
C30 H24 0.9500 .
C31 C32 1.31(4) .
C31 H25 0.9500 .
C32 C33 1.53(5) .
C32 H26 0.9500 .
C33 C34 1.26(5) .
C33 H27 0.9500 .
C34 H28 0.9500 .
Au3 P3 2.288(6) .
Au3 S3 2.324(7) .
Au3 Au4 2.9570(14) .
Au4 P4 2.264(7) .
Au4 S4 2.322(7) .
Ni2 O15 2.032(18) .
Ni2 O9 2.04(2) .
Ni2 O11 2.056(18) .
Ni2 O13 2.077(18) .
Ni2 S4 2.412(7) .
Ni2 S3 2.431(7) .
Ni2 Na4 3.300(12) .
S3 C35 1.88(3) .
S4 C39 1.89(3) .
P3 C49 1.80(2) .
P3 C43 1.83(3) .
P3 C55 1.84(2) .
P4 C57 1.85(3) .
P4 C63 1.85(3) .
P4 C56 1.88(3) .
O9 C36 1.30(3) .
O9 Na4 2.36(2) .
O10 C36 1.17(4) .
O10 Na4 2.41(3) 3_677
O11 C38 1.33(3) .
O12 C38 1.29(3) .
O12 Na3 2.29(2) .
O12 Na1 2.38(2) .
O13 C40 1.30(3) .
O14 C40 1.25(3) .
O15 C42 1.27(4) .
O15 Na4 2.41(2) .
O16 C42 1.44(4) .
C35 C36 1.56(4) .
C35 C37 1.61(4) .
C35 H29 1.0000 .
C37 C38 1.46(4) .
C37 H30 0.9900 .
C37 H31 0.9900 .
C39 C40 1.45(4) .
C39 C41 1.45(4) .
C39 H32 1.0000 .
C41 C42 1.39(5) .
C43 C44 1.34(4) .
C43 C48 1.43(4) .
C44 C45 1.34(4) .
C44 H33 0.9500 .
C45 C46 1.51(5) .
C45 H34 0.9500 .
C46 C47 1.14(4) .
C46 H35 0.9500 .
C47 C48 1.50(4) .
C47 H36 0.9500 .
C48 H37 0.9500 .
C49 C50 1.34(4) .
C49 C54 1.42(3) .
C50 C51 1.49(4) .
C50 H38 0.9500 .
C51 C52 1.26(4) .
C51 H39 0.9500 .
C52 C53 1.35(4) .
C52 H40 0.9500 .
C53 C54 1.43(4) .
C53 H41 0.9500 .
C54 H42 0.9500 .
C55 C56 1.46(3) .
C55 H43 0.9900 .
C55 H44 0.9900 .
C56 H45 0.9900 .
C56 H46 0.9900 .
C57 C58 1.19(4) .
C57 C62 1.47(4) .
C58 C59 1.49(5) .
C58 H47 0.9500 .
C59 C60 1.43(5) .
C59 H48 0.9500 .
C60 C61 1.38(4) .
C60 H49 0.9500 .
C61 C62 1.30(4) .
C61 H50 0.9500 .
C62 H51 0.9500 .
C63 C64 1.33(4) .
C63 C68 1.40(4) .
C64 C65 1.50(4) .
C64 H52 0.9500 .
C65 C66 1.29(4) .
C65 H53 0.9500 .
C66 C67 1.24(4) .
C66 H54 0.9500 .
C67 C68 1.44(4) .
C67 H55 0.9500 .
C68 H56 0.9500 .
Na1 O2 2.39(2) 3_667
Na1 O19 2.40(2) .
Na1 O18 2.55(2) .
Na1 Na3 3.283(13) .
Na1 Na2 3.643(15) .
Na2 O18 2.37(3) .
Na2 O19 2.44(2) .
Na2 O17 2.46(3) .
Na3 O1 2.30(2) 3_667
Na3 O7 2.368(18) 3_667
Na3 C2 3.11(3) 3_667
Na3 Ni1 3.341(10) 3_667
Na4 O20 2.31(3) .
Na4 O10 2.41(3) 3_677
Na4 Na4 4.09(2) 3_677
O17 C69 1.40(5) .
C69 H57 0.9800 .
C69 H58 0.9800 .
C69 H59 0.9800 .
O18 C70 1.48(4) .
C70 H60 0.9800 .
C70 H61 0.9800 .
C70 H62 0.9800 .
O19 C71 1.39(3) .
C71 H63 0.9800 .
C71 H64 0.9800 .
C71 H65 0.9800 .
O20 C72 1.27(5) .
C72 H66 0.9800 .
C72 H67 0.9800 .
C72 H68 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Au1 S1 C1 C2 -77.2(19) . .
Ni1 S1 C1 C2 33.4(18) . .
Au1 S1 C1 C3 166.1(13) . .
Ni1 S1 C1 C3 -83.4(15) . .
Na1 O2 C2 O1 -61(3) 3_667 .
Na1 O2 C2 C1 124(2) 3_667 .
Na1 O2 C2 Na3 -24(2) 3_667 3_667
Ni1 O1 C2 O2 174(2) . .
Na3 O1 C2 O2 61(3) 3_667 .
Ni1 O1 C2 C1 -12(3) . .
Na3 O1 C2 C1 -124(2) 3_667 .
Ni1 O1 C2 Na3 112.6(17) . 3_667
C3 C1 C2 O2 -88(3) . .
S1 C1 C2 O2 155(2) . .
C3 C1 C2 O1 97(3) . .
S1 C1 C2 O1 -20(3) . .
C3 C1 C2 Na3 45(3) . 3_667
S1 C1 C2 Na3 -71(3) . 3_667
C2 C1 C3 C4 -70(3) . .
S1 C1 C3 C4 52(3) . .
Ni1 O3 C4 O4 161.2(17) . .
Ni1 O3 C4 C3 -28(4) . .
Na3 O4 C4 O3 162.2(18) . .
Na1 O4 C4 O3 -38(3) . .
Na3 O4 C4 C3 -10(4) . .
Na1 O4 C4 C3 149.9(17) . .
C1 C3 C4 O3 13(3) . .
C1 C3 C4 O4 -175(2) . .
Au2 S2 C5 C6 -58(2) . .
Ni1 S2 C5 C6 45(2) . .
Au2 S2 C5 C7 166.4(18) . .
Ni1 S2 C5 C7 -90.6(19) . .
Ni1 O5 C6 O6 176(2) . .
Na2 O5 C6 O6 11(3) . .
Ni1 O5 C6 C5 -3(3) . .
Na2 O5 C6 C5 -167(2) . .
Ni1 O5 C6 Na2 164.5(16) . .
Na2 O6 C6 O5 -10(3) . .
Na2 O6 C6 C5 169(2) . .
C7 C5 C6 O5 95(3) . .
S2 C5 C6 O5 -36(3) . .
C7 C5 C6 O6 -83(4) . .
S2 C5 C6 O6 146(3) . .
C7 C5 C6 Na2 36(11) . .
S2 C5 C6 Na2 -96(10) . .
C6 C5 C7 C8 -69(3) . .
S2 C5 C7 C8 64(3) . .
Ni1 O7 C8 O8 178(2) . .
Na3 O7 C8 O8 26(4) 3_667 .
Ni1 O7 C8 C7 1(4) . .
Na3 O7 C8 C7 -152.0(19) 3_667 .
C5 C7 C8 O8 176(3) . .
C5 C7 C8 O7 -6(4) . .
C15 P1 C9 C10 -89.8(14) . .
C21 P1 C9 C10 165.1(13) . .
Au1 P1 C9 C10 38.2(13) . .
C15 P1 C9 C14 87.9(16) . .
C21 P1 C9 C14 -17.2(16) . .
Au1 P1 C9 C14 -144.2(11) . .
C14 C9 C10 C11 0.0 . .
P1 C9 C10 C11 177.7(15) . .
C9 C10 C11 C12 0.0 . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C12 C13 C14 C9 0.0 . .
C10 C9 C14 C13 0.0 . .
P1 C9 C14 C13 -177.6(16) . .
C9 P1 C15 C16 -61(3) . .
C21 P1 C15 C16 48(3) . .
Au1 P1 C15 C16 175(3) . .
C9 P1 C15 C20 119(2) . .
C21 P1 C15 C20 -132(2) . .
Au1 P1 C15 C20 -5(2) . .
C20 C15 C16 C17 -4(5) . .
P1 C15 C16 C17 176(3) . .
C15 C16 C17 C18 3(6) . .
C16 C17 C18 C19 -1(5) . .
C17 C18 C19 C20 0(5) . .
C18 C19 C20 C15 0(5) . .
C16 C15 C20 C19 2(5) . .
P1 C15 C20 C19 -178(3) . .
C9 P1 C21 C22 166.6(19) . .
C15 P1 C21 C22 60(2) . .
Au1 P1 C21 C22 -68(2) . .
P1 C21 C22 P2 67(3) . .
C29 P2 C22 C21 52(2) . .
C23 P2 C22 C21 164(2) . .
Au2 P2 C22 C21 -74(2) . .
C22 P2 C23 C28 156(2) . .
C29 P2 C23 C28 -90(2) . .
Au2 P2 C23 C28 33(2) . .
C22 P2 C23 C24 -39(3) . .
C29 P2 C23 C24 75(2) . .
Au2 P2 C23 C24 -162(2) . .
C28 C23 C24 C25 -13(4) . .
P2 C23 C24 C25 -176(2) . .
C23 C24 C25 C26 18(4) . .
C24 C25 C26 C27 -20(5) . .
C25 C26 C27 C28 15(5) . .
C24 C23 C28 C27 10(5) . .
P2 C23 C28 C27 173(2) . .
C26 C27 C28 C23 -10(4) . .
C22 P2 C29 C30 -133(2) . .
C23 P2 C29 C30 111(2) . .
Au2 P2 C29 C30 -9(2) . .
C22 P2 C29 C34 49(3) . .
C23 P2 C29 C34 -66(2) . .
Au2 P2 C29 C34 174(2) . .
C34 C29 C30 C31 4(4) . .
P2 C29 C30 C31 -174(2) . .
C29 C30 C31 C32 -2(5) . .
C30 C31 C32 C33 -6(5) . .
C31 C32 C33 C34 14(6) . .
C32 C33 C34 C29 -13(6) . .
C30 C29 C34 C33 5(5) . .
P2 C29 C34 C33 -178(3) . .
Au3 S3 C35 C36 73(2) . .
Ni2 S3 C35 C36 -39(2) . .
Au3 S3 C35 C37 -161.0(15) . .
Ni2 S3 C35 C37 87.2(17) . .
Na4 O10 C36 O9 -23(5) 3_677 .
Na4 O10 C36 C35 159(2) 3_677 .
Ni2 O9 C36 O10 -178(3) . .
Na4 O9 C36 O10 -61(4) . .
Ni2 O9 C36 C35 0(4) . .
Na4 O9 C36 C35 117(2) . .
C37 C35 C36 O10 90(3) . .
S3 C35 C36 O10 -150(3) . .
C37 C35 C36 O9 -89(3) . .
S3 C35 C36 O9 32(4) . .
C36 C35 C37 C38 71(3) . .
S3 C35 C37 C38 -55(3) . .
Na3 O12 C38 O11 153.0(19) . .
Na1 O12 C38 O11 10(3) . .
Na3 O12 C38 C37 -22(4) . .
Na1 O12 C38 C37 -164.9(19) . .
Ni2 O11 C38 O12 -145(2) . .
Ni2 O11 C38 C37 30(4) . .
C35 C37 C38 O12 162(2) . .
C35 C37 C38 O11 -13(4) . .
Au4 S4 C39 C40 57(2) . .
Ni2 S4 C39 C40 -46.1(19) . .
Au4 S4 C39 C41 -174.7(19) . .
Ni2 S4 C39 C41 82(2) . .
Ni2 O13 C40 O14 171(2) . .
Ni2 O13 C40 C39 -9(3) . .
C41 C39 C40 O14 100(4) . .
S4 C39 C40 O14 -137(3) . .
C41 C39 C40 O13 -79(3) . .
S4 C39 C40 O13 43(3) . .
C40 C39 C41 C42 52(4) . .
S4 C39 C41 C42 -73(3) . .
Ni2 O15 C42 C41 -36(5) . .
Na4 O15 C42 C41 134(3) . .
Ni2 O15 C42 O16 166.1(19) . .
Na4 O15 C42 O16 -24(4) . .
C39 C41 C42 O15 39(5) . .
C39 C41 C42 O16 -164(3) . .
C49 P3 C43 C44 95(3) . .
C55 P3 C43 C44 -151(2) . .
Au3 P3 C43 C44 -31(3) . .
C49 P3 C43 C48 -73(3) . .
C55 P3 C43 C48 41(3) . .
Au3 P3 C43 C48 161(2) . .
C48 C43 C44 C45 3(5) . .
P3 C43 C44 C45 -166(3) . .
C43 C44 C45 C46 4(6) . .
C44 C45 C46 C47 -7(6) . .
C45 C46 C47 C48 4(5) . .
C44 C43 C48 C47 -6(4) . .
P3 C43 C48 C47 163(2) . .
C46 C47 C48 C43 2(5) . .
C43 P3 C49 C50 -124(2) . .
C55 P3 C49 C50 124(2) . .
Au3 P3 C49 C50 -1(2) . .
C43 P3 C49 C54 59(2) . .
C55 P3 C49 C54 -53(2) . .
Au3 P3 C49 C54 -178.0(17) . .
C54 C49 C50 C51 -3(4) . .
P3 C49 C50 C51 180(2) . .
C49 C50 C51 C52 -1(4) . .
C50 C51 C52 C53 7(5) . .
C51 C52 C53 C54 -10(5) . .
C50 C49 C54 C53 1(4) . .
P3 C49 C54 C53 178(2) . .
C52 C53 C54 C49 5(4) . .
C49 P3 C55 C56 -53(2) . .
C43 P3 C55 C56 -166.0(19) . .
Au3 P3 C55 C56 75(2) . .
P3 C55 C56 P4 -69(2) . .
C57 P4 C56 C55 -163.8(19) . .
C63 P4 C56 C55 -55(2) . .
Au4 P4 C56 C55 72(2) . .
C63 P4 C57 C58 -101(3) . .
C56 P4 C57 C58 8(3) . .
Au4 P4 C57 C58 135(3) . .
C63 P4 C57 C62 87(2) . .
C56 P4 C57 C62 -164(2) . .
Au4 P4 C57 C62 -37(2) . .
C62 C57 C58 C59 -8(5) . .
P4 C57 C58 C59 -179(3) . .
C57 C58 C59 C60 -3(5) . .
C58 C59 C60 C61 6(5) . .
C59 C60 C61 C62 4(5) . .
C60 C61 C62 C57 -16(5) . .
C58 C57 C62 C61 18(5) . .
P4 C57 C62 C61 -170(3) . .
C57 P4 C63 C64 -118(2) . .
C56 P4 C63 C64 131(2) . .
Au4 P4 C63 C64 3(3) . .
C57 P4 C63 C68 67(2) . .
C56 P4 C63 C68 -43(2) . .
Au4 P4 C63 C68 -171.2(18) . .
C68 C63 C64 C65 -1(4) . .
P4 C63 C64 C65 -175(2) . .
C63 C64 C65 C66 -5(4) . .
C64 C65 C66 C67 7(6) . .
C65 C66 C67 C68 0(6) . .
C64 C63 C68 C67 8(4) . .
P4 C63 C68 C67 -178(2) . .
C66 C67 C68 C63 -7(4) . .
