#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:12:57 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715031.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_7715031
loop_
_publ_author_name
'Cesari, Cristiana'
'Bortoluzzi, Marco'
'Femoni, Cristina'
'Forti, Francesca'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 Peraurated ruthenium hydride carbonyl clusters: aurophilicity, isolobal
 analogy, structural isomerism, and fluxionality.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3865
_journal_page_last               3879
_journal_paper_doi               10.1039/d3dt04282k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C66 H46 Au3 O12 P3 Ru4'
_chemical_formula_weight         2119.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                108.410(4)
_cell_angle_beta                 98.613(4)
_cell_angle_gamma                109.110(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2702(19)
_cell_length_b                   14.563(2)
_cell_length_c                   18.762(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4585
_cell_measurement_theta_min      2.2455
_cell_volume                     3118.4(8)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31342
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.608
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.111
_exptl_absorpt_correction_T_max  0.2065
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1573 (selected reflections only, before parameter refinement)
 R(int) = 0.0718 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.419
_refine_diff_density_min         -4.098
_refine_diff_density_rms         0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10940
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0820
_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)+272.1556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8946
_reflns_number_total             10940
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04282k3.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7715028--7715032.cif.'
_cod_original_cell_volume        3118.3(8)
_cod_database_code               7715031
_shelx_shelxl_version_number     2014/7
_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   0.469
_shelx_estimated_absorpt_t_max   0.888
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.45995(6) 0.51074(6) 0.25729(4) 0.01377(19) Uani 1 1 d . . . . .
Au2 Au 0.68836(6) 0.55467(6) 0.24415(5) 0.01398(19) Uani 1 1 d . . . . .
Au3 Au 0.36528(6) 0.28537(6) 0.22588(5) 0.01383(19) Uani 1 1 d . . . . .
Ru1 Ru 0.58705(13) 0.40797(12) 0.30549(9) 0.0119(3) Uani 1 1 d . . . . .
Ru2 Ru 0.50842(13) 0.36823(12) 0.14069(9) 0.0117(3) Uani 1 1 d D . . . .
H1 H 0.5890(15) 0.2890(17) 0.1360(17) 0.014 Uiso 1 1 d D U . . .
Ru3 Ru 0.72081(13) 0.35934(13) 0.21030(9) 0.0143(3) Uani 1 1 d D . . . .
Ru4 Ru 0.50789(13) 0.19199(12) 0.16803(9) 0.0134(3) Uani 1 1 d D . . . .
C1 C 0.6208(18) 0.5383(18) 0.3842(12) 0.022(4) Uani 1 1 d . U . . .
C2 C 0.5228(17) 0.3526(16) 0.3748(12) 0.017(4) Uani 1 1 d . U . . .
C3 C 0.7291(18) 0.3995(17) 0.3379(14) 0.024(5) Uani 1 1 d . U . . .
C4 C 0.371(2) 0.3708(19) 0.0954(13) 0.026(5) Uani 1 1 d . U . . .
C5 C 0.571(2) 0.440(2) 0.0791(13) 0.030(5) Uani 1 1 d . U . . .
C6 C 0.4524(18) 0.2245(16) 0.0658(12) 0.019(4) Uani 1 1 d . U . . .
C7 C 0.8665(18) 0.4778(16) 0.2413(12) 0.018(4) Uani 1 1 d . U . . .
C8 C 0.7094(18) 0.3221(19) 0.1022(13) 0.026(5) Uani 1 1 d . U . . .
C9 C 0.7754(19) 0.2599(19) 0.2231(15) 0.029(5) Uani 1 1 d . U . . .
C10 C 0.5568(17) 0.1758(16) 0.2625(12) 0.019(4) Uani 1 1 d . U . . .
C11 C 0.3662(18) 0.0845(17) 0.1298(12) 0.021(4) Uani 1 1 d . U . . .
C12 C 0.5673(19) 0.1071(18) 0.1048(14) 0.026(5) Uani 1 1 d . U . . .
O1 O 0.6477(14) 0.6191(12) 0.4365(9) 0.030(4) Uani 1 1 d . U . . .
O2 O 0.4925(12) 0.3280(12) 0.4195(8) 0.020(3) Uani 1 1 d . U . . .
O3 O 0.7952(12) 0.4094(12) 0.3903(8) 0.022(3) Uani 1 1 d . U . . .
O4 O 0.2946(14) 0.3652(15) 0.0638(9) 0.036(4) Uani 1 1 d . U . . .
O5 O 0.6044(14) 0.4763(14) 0.0384(10) 0.036(4) Uani 1 1 d . U . . .
O6 O 0.4013(14) 0.1652(11) -0.0012(9) 0.027(4) Uani 1 1 d . U . . .
O7 O 0.9495(13) 0.5362(13) 0.2593(10) 0.032(4) Uani 1 1 d . U . . .
O8 O 0.7153(14) 0.2977(16) 0.0389(10) 0.040(4) Uani 1 1 d . U . . .
O9 O 0.8055(13) 0.1982(13) 0.2276(11) 0.038(4) Uani 1 1 d . U . . .
O10 O 0.5809(13) 0.1533(12) 0.3142(9) 0.025(3) Uani 1 1 d . U . . .
O11 O 0.2799(13) 0.0092(13) 0.1035(9) 0.029(4) Uani 1 1 d . U . . .
O12 O 0.6061(14) 0.0570(13) 0.0672(10) 0.036(4) Uani 1 1 d . U . . .
P1 P 0.3602(4) 0.6113(4) 0.2518(3) 0.0149(10) Uani 1 1 d . U . . .
C101 C 0.4191(12) 0.7120(10) 0.2147(8) 0.020(3) Uani 1 1 d G U . . .
C102 C 0.4930(12) 0.7004(10) 0.1708(9) 0.029(4) Uani 1 1 d G U . . .
H102 H 0.5172 0.6445 0.1650 0.035 Uiso 1 1 calc R U . . .
C103 C 0.5315(12) 0.7705(12) 0.1354(8) 0.029(4) Uani 1 1 d G U . . .
H103 H 0.5820 0.7626 0.1054 0.035 Uiso 1 1 calc R U . . .
C104 C 0.4961(13) 0.8522(11) 0.1440(9) 0.032(4) Uani 1 1 d G U . . .
H104 H 0.5223 0.9001 0.1198 0.039 Uiso 1 1 calc R U . . .
C105 C 0.4221(13) 0.8638(10) 0.1879(9) 0.031(4) Uani 1 1 d G U . . .
H105 H 0.3979 0.9197 0.1937 0.037 Uiso 1 1 calc R U . . .
C106 C 0.3837(11) 0.7937(11) 0.2233(8) 0.023(4) Uani 1 1 d G U . . .
H106 H 0.3332 0.8017 0.2533 0.028 Uiso 1 1 calc R U . . .
C111 C 0.2238(9) 0.5331(10) 0.1829(7) 0.018(3) Uani 1 1 d G U . . .
C112 C 0.1975(11) 0.5411(11) 0.1112(8) 0.030(4) Uani 1 1 d G U . . .
H112 H 0.2499 0.5922 0.0991 0.036 Uiso 1 1 calc R U . . .
C113 C 0.0946(13) 0.4744(13) 0.0571(7) 0.038(5) Uani 1 1 d G U . . .
H113 H 0.0766 0.4799 0.0081 0.045 Uiso 1 1 calc R U . . .
C114 C 0.0180(10) 0.3996(12) 0.0747(8) 0.038(5) Uani 1 1 d G U . . .
H114 H -0.0523 0.3540 0.0378 0.045 Uiso 1 1 calc R U . . .
C115 C 0.0443(10) 0.3916(11) 0.1465(9) 0.035(4) Uani 1 1 d G U . . .
H115 H -0.0081 0.3405 0.1585 0.041 Uiso 1 1 calc R U . . .
C116 C 0.1472(12) 0.4583(11) 0.2006(7) 0.027(4) Uani 1 1 d G U . . .
H116 H 0.1651 0.4528 0.2496 0.033 Uiso 1 1 calc R U . . .
C121 C 0.3336(11) 0.6808(10) 0.3419(6) 0.016(3) Uani 1 1 d G U . . .
C122 C 0.2358(10) 0.6966(11) 0.3412(6) 0.021(4) Uani 1 1 d G U . . .
H122 H 0.1788 0.6674 0.2934 0.025 Uiso 1 1 calc R U . . .
C123 C 0.2213(9) 0.7552(11) 0.4103(7) 0.021(4) Uani 1 1 d G U . . .
H123 H 0.1544 0.7660 0.4098 0.025 Uiso 1 1 calc R U . . .
C124 C 0.3046(11) 0.7979(11) 0.4803(6) 0.024(4) Uani 1 1 d G U . . .
H124 H 0.2947 0.8379 0.5276 0.028 Uiso 1 1 calc R U . . .
C125 C 0.4025(10) 0.7821(11) 0.4811(6) 0.025(4) Uani 1 1 d G U . . .
H125 H 0.4594 0.8113 0.5289 0.030 Uiso 1 1 calc R U . . .
C126 C 0.4170(9) 0.7235(11) 0.4119(7) 0.019(4) Uani 1 1 d G U . . .
H126 H 0.4839 0.7127 0.4124 0.023 Uiso 1 1 calc R U . . .
P2 P 0.8238(4) 0.7241(4) 0.2918(3) 0.0164(11) Uani 1 1 d . U . . .
C201 C 0.9143(10) 0.7590(9) 0.3880(6) 0.017(3) Uani 1 1 d G U . . .
C202 C 0.9886(11) 0.8626(8) 0.4330(7) 0.018(4) Uani 1 1 d G U . . .
H202 H 0.9929 0.9163 0.4136 0.022 Uiso 1 1 calc R U . . .
C203 C 1.0565(10) 0.8877(7) 0.5062(7) 0.018(4) Uani 1 1 d G U . . .
H203 H 1.1072 0.9585 0.5370 0.021 Uiso 1 1 calc R U . . .
C204 C 1.0501(10) 0.8091(10) 0.5346(6) 0.020(4) Uani 1 1 d G U . . .
H204 H 1.0965 0.8263 0.5847 0.024 Uiso 1 1 calc R U . . .
C205 C 0.9758(11) 0.7055(8) 0.4897(7) 0.021(4) Uani 1 1 d G U . . .
H205 H 0.9715 0.6519 0.5090 0.025 Uiso 1 1 calc R U . . .
C206 C 0.9079(10) 0.6805(7) 0.4164(7) 0.016(3) Uani 1 1 d G U . . .
H206 H 0.8572 0.6097 0.3857 0.020 Uiso 1 1 calc R U . . .
C211 C 0.9118(10) 0.7459(12) 0.2273(7) 0.020(3) Uani 1 1 d G U . . .
C212 C 1.0270(10) 0.7968(12) 0.2542(6) 0.026(4) Uani 1 1 d G U . . .
H212 H 1.0639 0.8190 0.3079 0.031 Uiso 1 1 calc R U . . .
C213 C 1.0883(8) 0.8150(12) 0.2024(7) 0.027(4) Uani 1 1 d G U . . .
H213 H 1.1670 0.8498 0.2208 0.033 Uiso 1 1 calc R U . . .
C214 C 1.0343(11) 0.7825(13) 0.1238(7) 0.029(4) Uani 1 1 d G U . . .
H214 H 1.0762 0.7950 0.0885 0.035 Uiso 1 1 calc R U . . .
C215 C 0.9191(11) 0.7316(13) 0.0970(6) 0.034(4) Uani 1 1 d G U . . .
H215 H 0.8823 0.7094 0.0432 0.041 Uiso 1 1 calc R U . . .
C216 C 0.8579(8) 0.7133(13) 0.1487(8) 0.030(4) Uani 1 1 d G U . . .
H216 H 0.7791 0.6786 0.1303 0.036 Uiso 1 1 calc R U . . .
C221 C 0.7734(12) 0.8269(10) 0.3088(8) 0.020(3) Uani 1 1 d G U . . .
C222 C 0.6955(12) 0.8227(9) 0.3510(8) 0.026(4) Uani 1 1 d G U . . .
H222 H 0.6742 0.7690 0.3710 0.031 Uiso 1 1 calc R U . . .
C223 C 0.6489(11) 0.8971(11) 0.3640(8) 0.031(4) Uani 1 1 d G U . . .
H223 H 0.5957 0.8943 0.3929 0.037 Uiso 1 1 calc R U . . .
C224 C 0.6802(12) 0.9756(10) 0.3349(9) 0.028(4) Uani 1 1 d G U . . .
H224 H 0.6484 1.0265 0.3438 0.034 Uiso 1 1 calc R U . . .
C225 C 0.7581(13) 0.9798(10) 0.2927(9) 0.035(4) Uani 1 1 d G U . . .
H225 H 0.7794 1.0334 0.2728 0.042 Uiso 1 1 calc R U . . .
C226 C 0.8047(11) 0.9054(11) 0.2797(8) 0.034(4) Uani 1 1 d G U . . .
H226 H 0.8579 0.9082 0.2508 0.041 Uiso 1 1 calc R U . . .
P3 P 0.2095(4) 0.2200(4) 0.2647(3) 0.0145(10) Uani 1 1 d . U . . .
C301 C 0.1762(10) 0.3240(9) 0.3259(7) 0.016(3) Uani 1 1 d G U . . .
C302 C 0.0669(9) 0.3150(8) 0.3156(7) 0.022(4) Uani 1 1 d G U . . .
H302 H 0.0082 0.2528 0.2773 0.027 Uiso 1 1 calc R U . . .
C303 C 0.0435(8) 0.3968(10) 0.3614(8) 0.020(4) Uani 1 1 d G U . . .
H303 H -0.0311 0.3907 0.3544 0.024 Uiso 1 1 calc R U . . .
C304 C 0.1294(11) 0.4877(9) 0.4176(7) 0.021(4) Uani 1 1 d G U . . .
H304 H 0.1134 0.5437 0.4489 0.025 Uiso 1 1 calc R U . . .
C305 C 0.2387(9) 0.4968(8) 0.4278(7) 0.025(4) Uani 1 1 d G U . . .
H305 H 0.2974 0.5589 0.4662 0.030 Uiso 1 1 calc R U . . .
C306 C 0.2621(8) 0.4149(10) 0.3820(8) 0.020(4) Uani 1 1 d G U . . .
H306 H 0.3368 0.4211 0.3890 0.024 Uiso 1 1 calc R U . . .
C311 C 0.0843(9) 0.1320(11) 0.1857(7) 0.023(3) Uani 1 1 d G U . . .
C312 C 0.0680(10) 0.1558(10) 0.1198(8) 0.025(4) Uani 1 1 d G U . . .
H312 H 0.1249 0.2119 0.1154 0.031 Uiso 1 1 calc R U . . .
C313 C -0.0314(12) 0.0973(12) 0.0604(7) 0.036(5) Uani 1 1 d G U . . .
H313 H -0.0425 0.1135 0.0154 0.043 Uiso 1 1 calc R U . . .
C314 C -0.1145(10) 0.0151(12) 0.0668(7) 0.033(4) Uani 1 1 d G U . . .
H314 H -0.1824 -0.0249 0.0262 0.040 Uiso 1 1 calc R U . . .
C315 C -0.0983(11) -0.0087(11) 0.1327(8) 0.034(4) Uani 1 1 d G U . . .
H315 H -0.1551 -0.0649 0.1371 0.041 Uiso 1 1 calc R U . . .
C316 C 0.0011(12) 0.0498(12) 0.1921(7) 0.028(4) Uani 1 1 d G U . . .
H316 H 0.0122 0.0335 0.2371 0.033 Uiso 1 1 calc R U . . .
C321 C 0.2289(11) 0.1464(10) 0.3257(7) 0.017(3) Uani 1 1 d G U . . .
C322 C 0.2918(11) 0.0866(11) 0.3098(7) 0.020(4) Uani 1 1 d G U . . .
H322 H 0.3214 0.0812 0.2663 0.024 Uiso 1 1 calc R U . . .
C323 C 0.3114(11) 0.0346(10) 0.3575(8) 0.022(4) Uani 1 1 d G U . . .
H323 H 0.3544 -0.0063 0.3467 0.027 Uiso 1 1 calc R U . . .
C324 C 0.2681(12) 0.0424(11) 0.4212(7) 0.027(4) Uani 1 1 d G U . . .
H324 H 0.2815 0.0068 0.4538 0.032 Uiso 1 1 calc R U . . .
C325 C 0.2052(12) 0.1022(12) 0.4371(7) 0.026(4) Uani 1 1 d G U . . .
H325 H 0.1755 0.1075 0.4806 0.031 Uiso 1 1 calc R U . . .
C326 C 0.1855(11) 0.1542(11) 0.3893(8) 0.027(4) Uani 1 1 d G U . . .
H326 H 0.1425 0.1951 0.4002 0.033 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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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 Ru2 132.48(14) . . ?
P1 Au1 Ru1 165.23(14) . . ?
Ru2 Au1 Ru1 62.26(5) . . ?
P1 Au1 Au3 125.38(14) . . ?
Ru2 Au1 Au3 59.98(4) . . ?
Ru1 Au1 Au3 57.48(4) . . ?
P1 Au1 Au2 127.32(14) . . ?
Ru2 Au1 Au2 58.18(4) . . ?
Ru1 Au1 Au2 57.95(4) . . ?
Au3 Au1 Au2 104.47(3) . . ?
P2 Au2 Ru1 137.14(14) . . ?
P2 Au2 Ru2 159.56(14) . . ?
Ru1 Au2 Ru2 62.65(5) . . ?
P2 Au2 Ru3 127.44(14) . . ?
Ru1 Au2 Ru3 58.70(5) . . ?
Ru2 Au2 Ru3 63.02(5) . . ?
P2 Au2 Au1 122.38(14) . . ?
Ru1 Au2 Au1 58.67(4) . . ?
Ru2 Au2 Au1 58.51(4) . . ?
Ru3 Au2 Au1 107.57(4) . . ?
P3 Au3 Ru1 133.59(14) . . ?
P3 Au3 Ru4 131.28(13) . . ?
Ru1 Au3 Ru4 67.14(5) . . ?
P3 Au3 Ru2 161.92(14) . . ?
Ru1 Au3 Ru2 62.24(5) . . ?
Ru4 Au3 Ru2 58.19(5) . . ?
P3 Au3 Au1 118.46(13) . . ?
Ru1 Au3 Au1 59.36(4) . . ?
Ru4 Au3 Au1 109.70(4) . . ?
Ru2 Au3 Au1 58.14(4) . . ?
C1 Ru1 C2 84.3(9) . . ?
C1 Ru1 C3 96.5(9) . . ?
C2 Ru1 C3 95.2(9) . . ?
C1 Ru1 Au3 117.1(7) . . ?
C2 Ru1 Au3 73.8(6) . . ?
C3 Ru1 Au3 142.6(6) . . ?
C1 Ru1 Ru3 126.0(7) . . ?
C2 Ru1 Ru3 134.6(6) . . ?
C3 Ru1 Ru3 53.2(7) . . ?
Au3 Ru1 Ru3 110.20(6) . . ?
C1 Ru1 Au2 75.7(7) . . ?
C2 Ru1 Au2 159.8(6) . . ?
C3 Ru1 Au2 89.4(7) . . ?
Au3 Ru1 Au2 113.27(6) . . ?
Ru3 Ru1 Au2 62.50(5) . . ?
C1 Ru1 Au1 69.2(6) . . ?
C2 Ru1 Au1 107.4(6) . . ?
C3 Ru1 Au1 151.3(7) . . ?
Au3 Ru1 Au1 63.16(4) . . ?
Ru3 Ru1 Au1 114.49(7) . . ?
Au2 Ru1 Au1 63.38(4) . . ?
C1 Ru1 Ru2 121.5(6) . . ?
C2 Ru1 Ru2 133.9(6) . . ?
C3 Ru1 Ru2 116.2(7) . . ?
Au3 Ru1 Ru2 60.69(5) . . ?
Ru3 Ru1 Ru2 63.00(6) . . ?
Au2 Ru1 Ru2 58.82(5) . . ?
Au1 Ru1 Ru2 58.82(5) . . ?
C1 Ru1 Ru4 174.1(6) . . ?
C2 Ru1 Ru4 95.6(6) . . ?
C3 Ru1 Ru4 89.4(6) . . ?
Au3 Ru1 Ru4 57.37(4) . . ?
Ru3 Ru1 Ru4 57.77(5) . . ?
Au2 Ru1 Ru4 104.12(6) . . ?
Au1 Ru1 Ru4 105.29(6) . . ?
Ru2 Ru1 Ru4 54.85(5) . . ?
C5 Ru2 C4 86.6(11) . . ?
C5 Ru2 C6 99.8(10) . . ?
C4 Ru2 C6 86.8(9) . . ?
C5 Ru2 Ru4 135.7(8) . . ?
C4 Ru2 Ru4 119.6(7) . . ?
C6 Ru2 Ru4 52.1(6) . . ?
C5 Ru2 Au2 73.1(7) . . ?
C4 Ru2 Au2 121.1(7) . . ?
C6 Ru2 Au2 149.9(7) . . ?
Ru4 Ru2 Au2 112.90(6) . . ?
C5 Ru2 Au1 107.1(8) . . ?
C4 Ru2 Au1 71.8(7) . . ?
C6 Ru2 Au1 144.1(7) . . ?
Ru4 Ru2 Au1 114.59(7) . . ?
Au2 Ru2 Au1 63.31(4) . . ?
C5 Ru2 Au3 162.6(8) . . ?
C4 Ru2 Au3 77.2(7) . . ?
C6 Ru2 Au3 85.9(6) . . ?
Ru4 Ru2 Au3 60.05(5) . . ?
Au2 Ru2 Au3 109.78(6) . . ?
Au1 Ru2 Au3 61.87(4) . . ?
C5 Ru2 Ru1 131.0(7) . . ?
C4 Ru2 Ru1 123.6(7) . . ?
C6 Ru2 Ru1 117.7(6) . . ?
Ru4 Ru2 Ru1 65.81(6) . . ?
Au2 Ru2 Ru1 58.53(5) . . ?
Au1 Ru2 Ru1 58.93(5) . . ?
Au3 Ru2 Ru1 57.06(5) . . ?
C5 Ru2 Ru3 94.0(8) . . ?
C4 Ru2 Ru3 178.8(7) . . ?
C6 Ru2 Ru3 92.1(6) . . ?
Ru4 Ru2 Ru3 59.35(5) . . ?
Au2 Ru2 Ru3 60.05(5) . . ?
Au1 Ru2 Ru3 108.95(6) . . ?
Au3 Ru2 Ru3 102.24(6) . . ?
Ru1 Ru2 Ru3 56.56(5) . . ?
C5 Ru2 H1 97.9(11) . . ?
C4 Ru2 H1 144.8(10) . . ?
C6 Ru2 H1 58.1(10) . . ?
Ru4 Ru2 H1 39.8(7) . . ?
Au2 Ru2 H1 93.3(7) . . ?
Au1 Ru2 H1 137.5(9) . . ?
Au3 Ru2 H1 99.0(7) . . ?
Ru1 Ru2 H1 78.7(9) . . ?
Ru3 Ru2 H1 34.1(7) . . ?
C9 Ru3 C8 96.7(11) . . ?
C9 Ru3 C7 96.9(9) . . ?
C8 Ru3 C7 92.7(9) . . ?
C9 Ru3 C3 83.1(9) . . ?
C8 Ru3 C3 178.2(9) . . ?
C7 Ru3 C3 89.1(8) . . ?
C9 Ru3 Ru1 115.5(7) . . ?
C8 Ru3 Ru1 135.2(7) . . ?
C7 Ru3 Ru1 112.2(6) . . ?
C3 Ru3 Ru1 43.8(6) . . ?
C9 Ru3 Ru4 84.2(7) . . ?
C8 Ru3 Ru4 88.3(7) . . ?
C7 Ru3 Ru4 178.4(6) . . ?
C3 Ru3 Ru4 89.9(6) . . ?
Ru1 Ru3 Ru4 66.30(6) . . ?
C9 Ru3 Au2 160.3(8) . . ?
C8 Ru3 Au2 99.3(8) . . ?
C7 Ru3 Au2 70.9(6) . . ?
C3 Ru3 Au2 81.3(5) . . ?
Ru1 Ru3 Au2 58.80(5) . . ?
Ru4 Ru3 Au2 107.65(6) . . ?
C9 Ru3 Ru2 139.6(7) . . ?
C8 Ru3 Ru2 74.8(7) . . ?
C7 Ru3 Ru2 122.5(6) . . ?
C3 Ru3 Ru2 104.2(6) . . ?
Ru1 Ru3 Ru2 60.44(5) . . ?
Ru4 Ru3 Ru2 56.57(5) . . ?
Au2 Ru3 Ru2 56.93(4) . . ?
C9 Ru3 H1 108.1(10) . . ?
C8 Ru3 H1 57.6(11) . . ?
C7 Ru3 H1 142.4(9) . . ?
C3 Ru3 H1 120.7(11) . . ?
Ru1 Ru3 H1 82.2(9) . . ?
Ru4 Ru3 H1 37.6(7) . . ?
Au2 Ru3 H1 90.3(7) . . ?
Ru2 Ru3 H1 34.2(8) . . ?
C11 Ru4 C12 92.8(9) . . ?
C11 Ru4 C10 98.8(9) . . ?
C12 Ru4 C10 97.5(10) . . ?
C11 Ru4 C6 83.4(9) . . ?
C12 Ru4 C6 87.1(9) . . ?
C10 Ru4 C6 174.8(8) . . ?
C11 Ru4 Ru2 111.6(7) . . ?
C12 Ru4 Ru2 117.3(7) . . ?
C10 Ru4 Ru2 131.2(6) . . ?
C6 Ru4 Ru2 43.8(5) . . ?
C11 Ru4 Au3 73.8(6) . . ?
C12 Ru4 Au3 163.8(7) . . ?
C10 Ru4 Au3 93.6(6) . . ?
C6 Ru4 Au3 82.4(6) . . ?
Ru2 Ru4 Au3 61.76(5) . . ?
C11 Ru4 Ru3 173.6(7) . . ?
C12 Ru4 Ru3 85.5(7) . . ?
C10 Ru4 Ru3 87.5(7) . . ?
C6 Ru4 Ru3 90.4(6) . . ?
Ru2 Ru4 Ru3 64.08(6) . . ?
Au3 Ru4 Ru3 106.80(6) . . ?
C11 Ru4 Ru1 126.9(6) . . ?
C12 Ru4 Ru1 139.7(7) . . ?
C10 Ru4 Ru1 71.9(6) . . ?
C6 Ru4 Ru1 103.0(5) . . ?
Ru2 Ru4 Ru1 59.34(5) . . ?
Au3 Ru4 Ru1 55.50(4) . . ?
Ru3 Ru4 Ru1 55.93(5) . . ?
C11 Ru4 H1 136.1(10) . . ?
C12 Ru4 H1 82.5(11) . . ?
C10 Ru4 H1 125.1(10) . . ?
C6 Ru4 H1 52.9(9) . . ?
Ru2 Ru4 H1 39.9(7) . . ?
Au3 Ru4 H1 100.7(8) . . ?
Ru3 Ru4 H1 37.6(7) . . ?
Ru1 Ru4 H1 73.8(9) . . ?
O1 C1 Ru1 175.3(18) . . ?
O2 C2 Ru1 174.1(19) . . ?
O3 C3 Ru1 144.8(19) . . ?
O3 C3 Ru3 132.1(17) . . ?
Ru1 C3 Ru3 83.1(8) . . ?
O4 C4 Ru2 173(2) . . ?
O5 C5 Ru2 175(2) . . ?
O6 C6 Ru2 144.9(16) . . ?
O6 C6 Ru4 130.6(15) . . ?
Ru2 C6 Ru4 84.1(8) . . ?
O7 C7 Ru3 173.5(19) . . ?
O8 C8 Ru3 171(2) . . ?
O9 C9 Ru3 177(2) . . ?
O10 C10 Ru4 171.8(18) . . ?
O11 C11 Ru4 174.0(19) . . ?
O12 C12 Ru4 178(2) . . ?
C111 P1 C101 102.6(7) . . ?
C111 P1 C121 104.3(7) . . ?
C101 P1 C121 104.9(7) . . ?
C111 P1 Au1 111.5(5) . . ?
C101 P1 Au1 114.0(5) . . ?
C121 P1 Au1 118.0(5) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P1 118.5(8) . . ?
C106 C101 P1 121.2(8) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 P1 121.4(8) . . ?
C116 C111 P1 118.5(8) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 P1 121.7(7) . . ?
C126 C121 P1 118.2(7) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C221 P2 C201 102.8(7) . . ?
C221 P2 C211 104.8(7) . . ?
C201 P2 C211 107.9(7) . . ?
C221 P2 Au2 115.3(5) . . ?
C201 P2 Au2 111.7(5) . . ?
C211 P2 Au2 113.6(5) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 P2 120.8(7) . . ?
C206 C201 P2 119.2(7) . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 P2 123.1(8) . . ?
C216 C211 P2 116.8(8) . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 H213 120.0 . . ?
C214 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H216 120.0 . . ?
C211 C216 H216 120.0 . . ?
C222 C221 C226 120.0 . . ?
C222 C221 P2 116.4(8) . . ?
C226 C221 P2 123.5(8) . . ?
C221 C222 C223 120.0 . . ?
C221 C222 H222 120.0 . . ?
C223 C222 H222 120.0 . . ?
C224 C223 C222 120.0 . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 120.0 . . ?
C223 C224 H224 120.0 . . ?
C225 C224 H224 120.0 . . ?
C226 C225 C224 120.0 . . ?
C226 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C226 C221 120.0 . . ?
C225 C226 H226 120.0 . . ?
C221 C226 H226 120.0 . . ?
C311 P3 C301 106.0(7) . . ?
C311 P3 C321 106.1(7) . . ?
C301 P3 C321 104.4(7) . . ?
C311 P3 Au3 115.0(5) . . ?
C301 P3 Au3 112.4(5) . . ?
C321 P3 Au3 112.1(5) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 P3 120.9(7) . . ?
C306 C301 P3 119.1(7) . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 P3 117.3(8) . . ?
C316 C311 P3 122.4(8) . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.0 . . ?
C312 C313 H313 120.0 . . ?
C314 C313 H313 120.0 . . ?
C313 C314 C315 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C316 C315 C314 120.0 . . ?
C316 C315 H315 120.0 . . ?
C314 C315 H315 120.0 . . ?
C315 C316 C311 120.0 . . ?
C315 C316 H316 120.0 . . ?
C311 C316 H316 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P3 119.4(7) . . ?
C326 C321 P3 120.6(7) . . ?
C321 C322 C323 120.0 . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
C324 C323 C322 120.0 . . ?
C324 C323 H323 120.0 . . ?
C322 C323 H323 120.0 . . ?
C323 C324 C325 120.0 . . ?
C323 C324 H324 120.0 . . ?
C325 C324 H324 120.0 . . ?
C324 C325 C326 120.0 . . ?
C324 C325 H325 120.0 . . ?
C326 C325 H325 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 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 2.286(5) . ?
Au1 Ru2 2.8168(17) . ?
Au1 Ru1 2.8201(17) . ?
Au1 Au3 2.9247(11) . ?
Au1 Au2 2.9515(12) . ?
Au2 P2 2.311(5) . ?
Au2 Ru1 2.7984(18) . ?
Au2 Ru2 2.8069(18) . ?
Au2 Ru3 2.9022(18) . ?
Au3 P3 2.304(5) . ?
Au3 Ru1 2.7637(18) . ?
Au3 Ru4 2.8242(18) . ?
Au3 Ru2 2.8715(18) . ?
Ru1 C1 1.86(2) . ?
Ru1 C2 1.90(2) . ?
Ru1 C3 1.95(2) . ?
Ru1 Ru3 2.796(2) . ?
Ru1 Ru2 2.914(2) . ?
Ru1 Ru4 3.090(2) . ?
Ru2 C5 1.90(2) . ?
Ru2 C4 1.91(2) . ?
Ru2 C6 1.93(2) . ?
Ru2 Ru4 2.770(2) . ?
Ru2 Ru3 2.985(2) . ?
Ru2 H1 1.80(2) . ?
Ru3 C9 1.88(3) . ?
Ru3 C8 1.89(2) . ?
Ru3 C7 1.97(2) . ?
Ru3 C3 2.25(2) . ?
Ru3 Ru4 2.855(2) . ?
Ru3 H1 1.80(2) . ?
Ru4 C11 1.86(2) . ?
Ru4 C12 1.88(2) . ?
Ru4 C10 1.91(2) . ?
Ru4 C6 2.20(2) . ?
Ru4 H1 1.80(2) . ?
C1 O1 1.17(3) . ?
C2 O2 1.09(2) . ?
C3 O3 1.15(3) . ?
C4 O4 1.06(3) . ?
C5 O5 1.12(3) . ?
C6 O6 1.21(3) . ?
C7 O7 1.07(3) . ?
C8 O8 1.15(3) . ?
C9 O9 1.12(3) . ?
C10 O10 1.15(3) . ?
C11 O11 1.19(3) . ?
C12 O12 1.15(3) . ?
P1 C111 1.807(11) . ?
P1 C101 1.817(11) . ?
P1 C121 1.829(10) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.790(11) . ?
P2 C201 1.826(10) . ?
P2 C211 1.830(11) . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.3900 . ?
C221 C226 1.3900 . ?
C222 C223 1.3900 . ?
C222 H222 0.9500 . ?
C223 C224 1.3900 . ?
C223 H223 0.9500 . ?
C224 C225 1.3900 . ?
C224 H224 0.9500 . ?
C225 C226 1.3900 . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
P3 C311 1.808(11) . ?
P3 C301 1.817(10) . ?
P3 C321 1.842(11) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C311 C312 1.3900 . ?
C311 C316 1.3900 . ?
C312 C313 1.3900 . ?
C312 H312 0.9500 . ?
C313 C314 1.3900 . ?
C313 H313 0.9500 . ?
C314 C315 1.3900 . ?
C314 H314 0.9500 . ?
C315 C316 1.3900 . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C322 H322 0.9500 . ?
C323 C324 1.3900 . ?
C323 H323 0.9500 . ?
C324 C325 1.3900 . ?
C324 H324 0.9500 . ?
C325 C326 1.3900 . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
