#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008894.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_7008894
loop_
_publ_author_name
'Bruce, Michael I.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_contact_author
;
     Dr.B.W.Skelton
     University of Western Australia
     Chemistry Department
     Nedlands, W.A. 6907
     Australia
;
_publ_section_title
;
 Preparation and structural characterisation of some ruthenium cluster
 carbonyls containing allenylidene ligands †
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              881
_journal_paper_doi               10.1039/a906379j
_journal_year                    2000
_chemical_formula_sum            'C42 H25 Au O9 P Ru3'
_chemical_formula_weight         1204.81
_chemical_name_common            'compound 22'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             96-12-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                99.18(4)
_cell_angle_beta                 95.47(4)
_cell_angle_gamma                106.11(3)
_cell_formula_units_Z            2
_cell_length_a                   16.573(7)
_cell_length_b                   13.754(6)
_cell_length_c                   9.797(6)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      15.0
_cell_volume                     2094.9(19)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       2Θ-ω
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8940
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    4.64
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       needle
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.369
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.626
_refine_ls_goodness_of_fit_obs   1.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .077
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_obs         .046
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         12.962
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_observed          4591
_reflns_number_total             7359
_reflns_observed_criterion       refl_observed_if_I____>3.000_sigma(I___)
_cod_data_source_file            a906379j.txt
_cod_data_source_block           br566
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C42 H25 Au1 O9 P1 Ru3'
_cod_database_code               7008894
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Au1 .21570(3) .89260(4) .29067(6) .0522(3) Uani ? ?
Ru1 .15122(6) .74118(8) .06159(11) .0511(5) Uani ? ?
Ru2 .27645(7) .72459(8) .27600(11) .0534(5) Uani ? ?
Ru3 .31976(6) .73963(8) .01138(11) .0543(5) Uani ? ?
C11 .0958(9) .6630(11) -.1130(18) .080(9) Uani ? ?
O11 .0610(8) .6166(10) -.2210(12) .128(8) Uani ? ?
C12 .1225(8) .8641(10) .0400(14) .059(7) Uani ? ?
O12 .1067(6) .9367(8) .0131(11) .085(6) Uani ? ?
C13 .0603(8) .6860(11) .1563(14) .064(7) Uani ? ?
O13 .0077(6) .6502(8) .2160(12) .097(7) Uani ? ?
C21 .3417(10) .6384(11) .3114(15) .074(8) Uani ? ?
O21 .3828(7) .5843(9) .3323(12) .105(7) Uani ? ?
C22 .3552(10) .8423(11) .3957(15) .068(8) Uani ? ?
O22 .4086(7) .9084(8) .4691(13) .104(7) Uani ? ?
C23 .2054(10) .6833(13) .4074(16) .093(10) Uani ? ?
O23 .1606(7) .6559(10) .4843(12) .116(8) Uani ? ?
C31 .3868(9) .8770(12) .0814(15) .073(8) Uani ? ?
O31 .4283(7) .9604(8) .1234(13) .110(7) Uani ? ?
C32 .4170(10) .6932(11) .0508(16) .072(8) Uani ? ?
O32 .4742(6) .6665(9) .0709(13) .109(7) Uani ? ?
C33 .3244(8) .7328(11) -.1904(15) .064(8) Uani ? ?
O33 .3300(7) .7316(9) -.3006(11) .098(7) Uani ? ?
P1 .2335(2) 1.0529(2) .4212(4) .0506(16) Uani ? ?
C111 .2683(7) 1.0628(9) .6050(13) .049(6) Uani ? ?
C112 .2482(9) .9757(10) .6596(15) .068(8) Uani ? ?
C113 .2684(11) .9801(13) .8024(16) .087(10) Uani ? ?
C114 .3128(11) 1.0733(14) .8878(16) .085(9) Uani ? ?
C115 .3355(10) 1.1600(12) .8311(17) .082(9) Uani ? ?
C116 .3146(8) 1.1544(10) .6934(15) .064(7) Uani ? ?
C121 .3134(7) 1.1514(9) .3641(13) .049(6) Uani ? ?
C122 .3981(10) 1.1594(12) .3984(17) .085(9) Uani ? ?
C123 .4596(10) 1.2294(15) .349(2) .105(11) Uani ? ?
C124 .4366(12) 1.2892(12) .2630(18) .089(10) Uani ? ?
C125 .3537(11) 1.2824(11) .2273(15) .083(9) Uani ? ?
C126 .2929(8) 1.2132(11) .2803(14) .065(7) Uani ? ?
C131 .1395(7) 1.0989(8) .4209(12) .047(6) Uani ? ?
C132 .1430(8) 1.1925(9) .4976(14) .065(7) Uani ? ?
C133 .0715(10) 1.2251(11) .4979(17) .081(9) Uani ? ?
C134 -.0035(9) 1.1618(12) .4237(17) .076(9) Uani ? ?
C135 -.0083(8) 1.0694(11) .3498(16) .073(8) Uani ? ?
C136 .0629(8) 1.0359(9) .3478(13) .059(7) Uani ? ?
C1 .2159(8) .6354(8) .0909(14) .056(6) Uani ? ?
C2 .2344(8) .5732(9) -.0151(16) .077(8) Uani ? ?
C3 .2488(10) .4846(11) -.0526(16) .088(9) Uani ? ?
C311 .1918(8) .3871(10) -.0197(14) .058(7) Uani ? ?
C312 .1812(9) .2929(11) -.0969(16) .078(8) Uani ? ?
C313 .1325(10) .2036(11) -.059(2) .094(10) Uani ? ?
C314 .0974(9) .2113(14) .063(2) .091(11) Uani ? ?
C315 .1077(10) .3041(14) .1393(18) .087(10) Uani ? ?
C316 .1548(10) .3923(10) .1018(17) .080(9) Uani ? ?
C321 .2923(11) .4688(10) -.1808(17) .076(9) Uani ? ?
C322 .2557(11) .4701(12) -.312(2) .092(10) Uani ? ?
C323 .2995(14) .4574(13) -.4242(17) .102(11) Uani ? ?
C324 .3766(13) .4436(13) -.405(2) .102(12) Uani ? ?
C325 .4130(11) .4402(13) -.278(2) .097(11) Uani ? ?
C326 .3716(11) .4526(12) -.1627(16) .092(10) Uani ? ?
H112 .21900 .90848 .59830 .08800 Uiso ? ?
H113 .25104 .91611 .84071 .11200 Uiso ? ?
H114 .32905 1.07537 .98841 .12200 Uiso ? ?
H115 .36660 1.22541 .89278 .10400 Uiso ? ?
H116 .33409 1.21725 .65470 .07700 Uiso ? ?
H122 .41582 1.11311 .45727 .10500 Uiso ? ?
H123 .52038 1.23633 .37396 .13000 Uiso ? ?
H124 .48177 1.33737 .22729 .10400 Uiso ? ?
H125 .33887 1.32759 .16689 .10300 Uiso ? ?
H126 .23308 1.20905 .25590 .08200 Uiso ? ?
H132 .19706 1.23684 .55193 .08000 Uiso ? ?
H133 .07413 1.29361 .55090 .08100 Uiso ? ?
H134 -.05469 1.18418 .42489 .09900 Uiso ? ?
H135 -.06306 1.02585 .29509 .09800 Uiso ? ?
H136 .05833 .96681 .29552 .07200 Uiso ? ?
H312 .20905 .28791 -.18221 .09500 Uiso ? ?
H313 .12419 .13574 -.12153 .11600 Uiso ? ?
H314 .06474 .15048 .09558 .12500 Uiso ? ?
H315 .08235 .31075 .22742 .11500 Uiso ? ?
H316 .16310 .46088 .16224 .10400 Uiso ? ?
H322 .19854 .48098 -.32993 .11900 Uiso ? ?
H323 .27471 .45878 -.51925 .12000 Uiso ? ?
H324 .40739 .43577 -.48407 .12200 Uiso ? ?
H325 .46918 .42775 -.26797 .12300 Uiso ? ?
H326 .39899 .44992 -.06879 .12500 Uiso ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 84 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
P ? 0 2 .09 .095 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
O ? 0 18 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
H ? 0 50 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Ru ? 0 6 -1.42 .836 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Au ? 0 2 -2.688 8.798 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
14 0 0
-14 0 0
0 13 0
0 -13 0
0 0 7
0 0 -7
6 6 3
-6 -6 -3
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru1 Au1 Ru2 63.90(4) . . . ?
Ru1 Au1 C12 41.6(3) . . . ?
Ru1 Au1 C22 101.7(3) . . . ?
Ru1 Au1 P1 153.35(10) . . . ?
Ru2 Au1 C12 104.7(3) . . . ?
Ru2 Au1 C22 40.5(3) . . . ?
Ru2 Au1 P1 142.45(10) . . . ?
C12 Au1 C22 136.9(4) . . . ?
C12 Au1 P1 111.8(3) . . . ?
C22 Au1 P1 103.0(3) . . . ?
Au1 Ru1 Ru2 58.83(4) . . . ?
Au1 Ru1 Ru3 91.08(4) . . . ?
Au1 Ru1 C11 165.0(5) . . . ?
Au1 Ru1 C12 68.5(4) . . . ?
Au1 Ru1 C13 88.0(4) . . . ?
Au1 Ru1 C1 103.0(3) . . . ?
Ru2 Ru1 Ru3 57.49(5) . . . ?
Ru2 Ru1 C11 135.8(5) . . . ?
Ru2 Ru1 C12 126.0(3) . . . ?
Ru2 Ru1 C13 92.7(4) . . . ?
Ru2 Ru1 C1 44.2(3) . . . ?
Ru3 Ru1 C11 95.8(5) . . . ?
Ru3 Ru1 C12 115.8(4) . . . ?
Ru3 Ru1 C13 144.6(5) . . . ?
Ru3 Ru1 C1 49.6(3) . . . ?
C11 Ru1 C12 96.5(6) . . . ?
C11 Ru1 C13 94.0(6) . . . ?
C11 Ru1 C1 91.6(6) . . . ?
C12 Ru1 C13 96.7(6) . . . ?
C12 Ru1 C1 164.2(5) . . . ?
C13 Ru1 C1 96.3(6) . . . ?
Au1 Ru2 Ru1 57.27(4) . . . ?
Au1 Ru2 Ru3 92.45(5) . . . ?
Au1 Ru2 C21 162.3(4) . . . ?
Au1 Ru2 C22 69.5(5) . . . ?
Au1 Ru2 C23 86.3(6) . . . ?
Au1 Ru2 C1 103.0(4) . . . ?
Ru1 Ru2 Ru3 61.19(5) . . . ?
Ru1 Ru2 C21 139.9(4) . . . ?
Ru1 Ru2 C22 122.5(5) . . . ?
Ru1 Ru2 C23 99.1(5) . . . ?
Ru1 Ru2 C1 45.8(4) . . . ?
Ru3 Ru2 C21 95.0(5) . . . ?
Ru3 Ru2 C22 104.2(5) . . . ?
Ru3 Ru2 C23 156.4(4) . . . ?
Ru3 Ru2 C1 51.9(4) . . . ?
C21 Ru2 C22 93.1(7) . . . ?
C21 Ru2 C23 93.1(8) . . . ?
C21 Ru2 C1 94.2(5) . . . ?
C22 Ru2 C23 97.5(6) . . . ?
C22 Ru2 C1 155.5(6) . . . ?
C23 Ru2 C1 105.5(6) . . . ?
Ru1 Ru3 Ru2 61.32(4) . . . ?
Ru1 Ru3 C31 103.7(5) . . . ?
Ru1 Ru3 C32 149.1(5) . . . ?
Ru1 Ru3 C33 108.2(4) . . . ?
Ru1 Ru3 C1 45.6(4) . . . ?
Ru1 Ru3 C2 70.7(4) . . . ?
Ru2 Ru3 C31 89.5(5) . . . ?
Ru2 Ru3 C32 91.7(5) . . . ?
Ru2 Ru3 C33 167.5(3) . . . ?
Ru2 Ru3 C1 45.9(3) . . . ?
Ru2 Ru3 C2 75.9(4) . . . ?
C31 Ru3 C32 89.9(6) . . . ?
C31 Ru3 C33 100.0(6) . . . ?
C31 Ru3 C1 132.2(6) . . . ?
C31 Ru3 C2 165.4(6) . . . ?
C32 Ru3 C33 96.3(6) . . . ?
C32 Ru3 C1 105.2(6) . . . ?
C32 Ru3 C2 89.2(5) . . . ?
C33 Ru3 C1 122.2(5) . . . ?
C33 Ru3 C2 94.5(5) . . . ?
C1 Ru3 C2 34.9(5) . . . ?
Ru1 C11 O11 178.5(16) . . . ?
Au1 C12 Ru1 69.9(4) . . . ?
Au1 C12 O12 115.4(9) . . . ?
Ru1 C12 O12 173.1(12) . . . ?
Ru1 C13 O13 176.8(14) . . . ?
Ru2 C21 O21 179.4(13) . . . ?
Au1 C22 Ru2 70.0(5) . . . ?
Au1 C22 O22 116.6(12) . . . ?
Ru2 C22 O22 173.3(16) . . . ?
Ru2 C23 O23 177.9(12) . . . ?
Ru3 C31 O31 179.3(15) . . . ?
Ru3 C32 O32 178.4(14) . . . ?
Ru3 C33 O33 177.3(11) . . . ?
Au1 P1 C111 113.1(4) . . . ?
Au1 P1 C121 111.4(4) . . . ?
Au1 P1 C131 116.8(3) . . . ?
C111 P1 C121 105.9(5) . . . ?
C111 P1 C131 103.5(6) . . . ?
C121 P1 C131 105.2(6) . . . ?
P1 C111 C112 118.5(9) . . . ?
P1 C111 C116 123.5(11) . . . ?
C112 C111 C116 118.0(12) . . . ?
C111 C112 C113 120.7(12) . . . ?
C111 C112 H112 120.1(14) . . . ?
C113 C112 H112 119.2(15) . . . ?
C112 C113 C114 119.4(16) . . . ?
C112 C113 H113 119.4(13) . . . ?
C114 C113 H113 121.1(15) . . . ?
C113 C114 C115 119.4(15) . . . ?
C113 C114 H114 119.0(18) . . . ?
C115 C114 H114 121.6(15) . . . ?
C114 C115 C116 120.3(13) . . . ?
C114 C115 H115 118.5(16) . . . ?
C116 C115 H115 121.1(16) . . . ?
C111 C116 C115 121.9(14) . . . ?
C111 C116 H116 119.5(14) . . . ?
C115 C116 H116 118.6(12) . . . ?
P1 C121 C122 119.1(11) . . . ?
P1 C121 C126 122.4(10) . . . ?
C122 C121 C126 118.4(12) . . . ?
C121 C122 C123 120.1(16) . . . ?
C121 C122 H122 120.9(14) . . . ?
C123 C122 H122 119.0(16) . . . ?
C122 C123 C124 120.0(16) . . . ?
C122 C123 H123 121(2) . . . ?
C124 C123 H123 119.4(18) . . . ?
C123 C124 C125 121.0(16) . . . ?
C123 C124 H124 118.2(18) . . . ?
C125 C124 H124 120.8(18) . . . ?
C124 C125 C126 118.3(16) . . . ?
C124 C125 H125 119.4(16) . . . ?
C126 C125 H125 122.3(18) . . . ?
C121 C126 C125 122.3(14) . . . ?
C121 C126 H126 119.3(13) . . . ?
C125 C126 H126 118.4(16) . . . ?
P1 C131 C132 121.3(8) . . . ?
P1 C131 C136 119.5(10) . . . ?
C132 C131 C136 119.1(12) . . . ?
C131 C132 C133 120.5(11) . . . ?
C131 C132 H132 119.4(13) . . . ?
C133 C132 H132 120.1(12) . . . ?
C132 C133 C134 119.3(14) . . . ?
C132 C133 H133 120.8(13) . . . ?
C134 C133 H133 119.9(17) . . . ?
C133 C134 C135 120.9(15) . . . ?
C133 C134 H134 119.6(15) . . . ?
C135 C134 H134 119.5(12) . . . ?
C134 C135 C136 120.5(11) . . . ?
C134 C135 H135 119.2(15) . . . ?
C136 C135 H135 120.3(14) . . . ?
C131 C136 C135 119.6(12) . . . ?
C131 C136 H136 120.4(14) . . . ?
C135 C136 H136 119.9(11) . . . ?
Ru1 C1 Ru2 90.0(5) . . . ?
Ru1 C1 Ru3 84.8(5) . . . ?
Ru1 C1 C2 123.6(11) . . . ?
Ru2 C1 Ru3 82.2(4) . . . ?
Ru2 C1 C2 137.0(10) . . . ?
Ru3 C1 C2 76.0(8) . . . ?
Ru3 C2 C1 69.1(7) . . . ?
Ru3 C2 C3 131.7(11) . . . ?
C1 C2 C3 144.4(16) . . . ?
C2 C3 C311 120.5(15) . . . ?
C2 C3 C321 118.5(14) . . . ?
C311 C3 C321 115.1(11) . . . ?
C3 C311 C312 122.5(13) . . . ?
C3 C311 C316 119.4(12) . . . ?
C312 C311 C316 117.7(13) . . . ?
C311 C312 C313 121.3(15) . . . ?
C311 C312 H312 118.6(14) . . . ?
C313 C312 H312 120.2(14) . . . ?
C312 C313 C314 119.6(15) . . . ?
C312 C313 H313 118.4(18) . . . ?
C314 C313 H313 122.0(16) . . . ?
C313 C314 C315 119.4(17) . . . ?
C313 C314 H314 122.4(18) . . . ?
C315 C314 H314 118(2) . . . ?
C314 C315 C316 121.4(17) . . . ?
C314 C315 H315 120.1(18) . . . ?
C316 C315 H315 118.5(16) . . . ?
C311 C316 C315 120.6(14) . . . ?
C311 C316 H316 119.3(14) . . . ?
C315 C316 H316 120.0(16) . . . ?
C3 C321 C322 122.0(17) . . . ?
C3 C321 C326 118.3(15) . . . ?
C322 C321 C326 119.7(17) . . . ?
C321 C322 C323 119.2(18) . . . ?
C321 C322 H322 122.4(19) . . . ?
C323 C322 H322 118.4(18) . . . ?
C322 C323 C324 120.5(18) . . . ?
C322 C323 H323 121(2) . . . ?
C324 C323 H323 119(2) . . . ?
C323 C324 C325 121(2) . . . ?
C323 C324 H324 120(2) . . . ?
C325 C324 H324 119(2) . . . ?
C324 C325 C326 120(2) . . . ?
C324 C325 H325 119(2) . . . ?
C326 C325 H325 121(2) . . . ?
C321 C326 C325 119.1(16) . . . ?
C321 C326 H326 121.3(17) . . . ?
C325 C326 H326 119.6(19) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Ru1 2.7079(15) . . ?
Au1 Ru2 2.7543(17) . . ?
Au1 C12 2.684(13) . . ?
Au1 C22 2.746(17) . . ?
Au1 P1 2.291(3) . . ?
Ru1 Ru2 2.8907(19) . . ?
Ru1 Ru3 2.887(2) . . ?
Ru1 C11 1.869(15) . . ?
Ru1 C12 1.916(16) . . ?
Ru1 C13 1.888(14) . . ?
Ru1 C1 2.071(14) . . ?
Ru2 Ru3 2.779(2) . . ?
Ru2 C21 1.862(17) . . ?
Ru2 C22 1.905(13) . . ?
Ru2 C23 1.875(17) . . ?
Ru2 C1 2.015(11) . . ?
Ru3 C31 1.885(14) . . ?
Ru3 C32 1.920(17) . . ?
Ru3 C33 1.973(15) . . ?
Ru3 C1 2.207(12) . . ?
Ru3 C2 2.291(12) . . ?
C11 O11 1.150(18) . . ?
C12 O12 1.16(2) . . ?
C13 O13 1.139(18) . . ?
C21 O21 1.17(2) . . ?
C22 O22 1.163(16) . . ?
C23 O23 1.14(2) . . ?
C31 O31 1.147(17) . . ?
C32 O32 1.12(2) . . ?
C33 O33 1.090(19) . . ?
P1 C111 1.809(13) . . ?
P1 C121 1.814(12) . . ?
P1 C131 1.837(14) . . ?
C111 C112 1.36(2) . . ?
C111 C116 1.384(16) . . ?
C112 C113 1.39(2) . . ?
C112 H112 .984(12) . . ?
C113 C114 1.38(2) . . ?
C113 H113 .992(18) . . ?
C114 C115 1.37(3) . . ?
C114 H114 .991(16) . . ?
C115 C116 1.34(2) . . ?
C115 H115 .975(14) . . ?
C116 H116 .984(15) . . ?
C121 C122 1.38(2) . . ?
C121 C126 1.36(2) . . ?
C122 C123 1.38(2) . . ?
C122 H122 1.006(18) . . ?
C123 C124 1.36(3) . . ?
C123 H123 .989(16) . . ?
C124 C125 1.36(3) . . ?
C124 H124 .986(17) . . ?
C125 C126 1.38(2) . . ?
C125 H125 .985(18) . . ?
C126 H126 .981(14) . . ?
C131 C132 1.367(17) . . ?
C131 C136 1.377(15) . . ?
C132 C133 1.38(2) . . ?
C132 H132 .979(11) . . ?
C133 C134 1.362(18) . . ?
C133 H133 .988(15) . . ?
C134 C135 1.34(2) . . ?
C134 H134 .979(17) . . ?
C135 C136 1.38(2) . . ?
C135 H135 .986(12) . . ?
C136 H136 .984(13) . . ?
C1 C2 1.35(2) . . ?
C2 C3 1.31(2) . . ?
C3 C311 1.51(2) . . ?
C3 C321 1.52(2) . . ?
C311 C312 1.35(2) . . ?
C311 C316 1.39(2) . . ?
C312 C313 1.40(2) . . ?
C312 H312 .995(16) . . ?
C313 C314 1.37(3) . . ?
C313 H313 .999(16) . . ?
C314 C315 1.33(3) . . ?
C314 H314 .98(2) . . ?
C315 C316 1.37(2) . . ?
C315 H315 .998(18) . . ?
C316 H316 .997(14) . . ?
C321 C322 1.37(3) . . ?
C321 C326 1.39(3) . . ?
C322 C323 1.39(3) . . ?
C322 H322 1.003(19) . . ?
C323 C324 1.34(3) . . ?
C323 H323 .986(17) . . ?
C324 C325 1.34(3) . . ?
C324 H324 .98(2) . . ?
C325 C326 1.39(3) . . ?
C325 H325 .99(2) . . ?
C326 H326 .997(17) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Au1 Ru3 3.9955(18) . . ?
Au1 O12 3.351(11) . . ?
Au1 C13 3.247(11) . . ?
Au1 O22 3.429(12) . . ?
Au1 C23 3.231(19) . . ?
Au1 C31 3.688(16) . . ?
Au1 C111 3.432(12) . . ?
Au1 C112 3.554(14) . . ?
Au1 C121 3.402(11) . . ?
Au1 C131 3.524(13) . . ?
Au1 C136 3.647(15) . . ?
Au1 H112 2.981(2) . . ?
Au1 H136 3.0548(12) . . ?
Ru1 O11 3.019(11) . . ?
Ru1 O12 3.074(12) . . ?
Ru1 O13 3.025(11) . . ?
Ru1 C2 3.035(15) . . ?
Ru2 O21 3.029(13) . . ?
Ru2 O22 3.063(10) . . ?
Ru2 O23 3.016(12) . . ?
Ru2 C31 3.345(16) . . ?
Ru2 C32 3.423(17) . . ?
Ru2 C2 3.142(14) . . ?
Ru3 C21 3.477(16) . . ?
Ru3 O31 3.032(10) . . ?
Ru3 O32 3.039(13) . . ?
Ru3 O33 3.063(11) . . ?
Ru3 C3 3.309(14) . . ?
C11 C12 2.82(2) . . ?
C11 C13 2.75(2) . . ?
C11 C1 2.83(2) . . ?
C12 C13 2.84(2) . . ?
C13 C1 2.95(2) . . ?
C21 C22 2.73(2) . . ?
C21 C23 2.71(3) . . ?
C21 C1 2.84(2) . . ?
O21 H325 2.633(12) . 2_665 ?
C22 C23 2.84(2) . . ?
C22 P1 3.953(18) . . ?
O22 P1 3.979(14) . . ?
C31 C32 2.69(2) . . ?
C31 C33 2.957(19) . . ?
C32 C33 2.90(2) . . ?
C32 C2 2.969(19) . . ?
O32 H115 2.603(10) . 2_676 ?
O33 H123 2.588(11) . 2_675 ?
P1 C112 2.732(16) . . ?
P1 C113 4.048(17) . . ?
P1 C116 2.820(13) . . ?
P1 C122 2.764(15) . . ?
P1 C126 2.786(15) . . ?
P1 C132 2.802(15) . . ?
P1 C136 2.786(14) . . ?
P1 H112 2.815(4) . . ?
P1 H116 2.942(3) . . ?
P1 H122 2.873(3) . . ?
P1 H126 2.890(4) . . ?
P1 H132 2.893(4) . . ?
P1 H136 2.880(3) . . ?
C111 C113 2.39(2) . . ?
C111 C114 2.77(2) . . ?
C111 C115 2.386(18) . . ?
C111 C121 2.893(19) . . ?
C111 C131 2.863(18) . . ?
C111 H112 2.039(12) . . ?
C111 H116 2.055(11) . . ?
C112 C114 2.39(2) . . ?
C112 C115 2.735(18) . . ?
C112 C116 2.352(18) . . ?
C112 H113 2.072(16) . . ?
C113 C115 2.37(2) . . ?
C113 C116 2.72(2) . . ?
C113 H112 2.062(14) . . ?
C113 H114 2.050(14) . . ?
C114 C116 2.35(2) . . ?
C114 H113 2.073(17) . . ?
C114 H115 2.025(18) . . ?
C115 H114 2.068(18) . . ?
C115 H116 2.011(17) . . ?
C116 H115 2.029(13) . . ?
C121 C123 2.39(2) . . ?
C121 C124 2.75(2) . . ?
C121 C125 2.40(2) . . ?
C121 C131 2.900(17) . . ?
C121 H122 2.085(13) . . ?
C121 H126 2.026(14) . . ?
C122 C124 2.37(2) . . ?
C122 C125 2.75(3) . . ?
C122 C126 2.35(2) . . ?
C122 H123 2.066(15) . . ?
C123 C125 2.37(3) . . ?
C123 C126 2.72(2) . . ?
C123 H122 2.06(2) . . ?
C123 H124 2.03(2) . . ?
C124 C126 2.35(2) . . ?
C124 H123 2.04(2) . . ?
C124 H125 2.03(2) . . ?
C125 H124 2.047(18) . . ?
C125 H126 2.041(17) . . ?
C126 H125 2.084(15) . . ?
C131 C133 2.38(2) . . ?
C131 C134 2.74(2) . . ?
C131 C135 2.384(17) . . ?
C131 H126 2.696(12) . . ?
C131 H132 2.035(10) . . ?
C131 H136 2.058(10) . . ?
C132 C134 2.37(2) . . ?
C132 C135 2.725(16) . . ?
C132 C136 2.365(15) . . ?
C132 H133 2.067(14) . . ?
C133 C135 2.348(18) . . ?
C133 C136 2.74(2) . . ?
C133 H132 2.053(16) . . ?
C133 H134 2.033(15) . . ?
C134 C136 2.36(2) . . ?
C134 H133 2.043(13) . . ?
C134 H135 2.012(14) . . ?
C135 H134 2.009(16) . . ?
C135 H136 2.057(16) . . ?
C136 H135 2.062(14) . . ?
C1 C3 2.53(2) . . ?
C1 H316 2.550(12) . . ?
C2 C311 2.452(19) . . ?
C2 C316 2.94(2) . . ?
C2 C321 2.44(2) . . ?
C2 H316 2.653(15) . . ?
C3 C312 2.51(2) . . ?
C3 C316 2.51(2) . . ?
C3 C322 2.53(3) . . ?
C3 C326 2.50(3) . . ?
C3 H312 2.668(14) . . ?
C3 H316 2.661(17) . . ?
C3 H326 2.676(18) . . ?
C311 C313 2.39(2) . . ?
C311 C314 2.78(2) . . ?
C311 C315 2.40(2) . . ?
C311 C321 2.56(2) . . ?
C311 H312 2.022(13) . . ?
C311 H316 2.070(14) . . ?
C312 C314 2.40(3) . . ?
C312 C315 2.72(2) . . ?
C312 C316 2.34(2) . . ?
C312 C321 2.89(2) . . ?
C312 H313 2.069(14) . . ?
C313 C315 2.34(3) . . ?
C313 C316 2.72(2) . . ?
C313 H312 2.083(19) . . ?
C313 H314 2.07(2) . . ?
C314 C316 2.36(2) . . ?
C314 H313 2.08(2) . . ?
C314 H315 2.03(2) . . ?
C315 H314 1.993(18) . . ?
C315 H316 2.061(17) . . ?
C316 H315 2.047(16) . . ?
C321 C323 2.38(2) . . ?
C321 C324 2.74(3) . . ?
C321 C325 2.40(3) . . ?
C321 H312 2.484(13) . . ?
C321 H322 2.090(17) . . ?
C321 H326 2.091(18) . . ?
C322 C324 2.37(3) . . ?
C322 C325 2.75(3) . . ?
C322 C326 2.39(3) . . ?
C322 H323 2.07(2) . . ?
C323 C325 2.34(3) . . ?
C323 C326 2.74(2) . . ?
C323 H322 2.06(2) . . ?
C323 H324 2.02(2) . . ?
C324 C326 2.37(3) . . ?
C324 H323 2.01(2) . . ?
C324 H325 2.02(2) . . ?
C325 H324 2.00(2) . . ?
C325 H326 2.07(2) . . ?
C326 H325 2.08(2) . . ?
H112 H113 2.3627(14) . . ?
H113 H114 2.3715(8) . . ?
H114 H115 2.3535(9) . . ?
H115 H116 2.3209(14) . . ?
H122 H123 2.3712(7) . . ?
H123 H124 2.3154(8) . . ?
H124 H125 2.3468(10) . . ?
H125 H126 2.3772(7) . . ?
H132 H133 2.3753(9) . . ?
H133 H134 2.3385(8) . . ?
H134 H135 2.3008(9) . . ?
H135 H136 2.3691(8) . . ?
H312 H313 2.3737(8) . . ?
H314 H315 2.2968(9) . . ?
H315 H316 2.3479(8) . . ?
H322 H323 2.3678(10) . . ?
H323 H324 2.3088(9) . . ?
H324 H325 2.2950(12) . . ?
H325 H326 2.3862(11) . . ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? 5.1375
