#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063407.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_4063407
loop_
_publ_author_name
'Adams, Richard D.'
'Kan, Yuwei'
'Zhang, Qiang'
_publ_section_title
;
 Transformations of Triphenylgermyl Ligands in Iridium−Ruthenium
 Carbonyl Cluster Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              328
_journal_page_last               333
_journal_paper_doi               10.1021/om100989s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C65 H49 Ge3 Ir O11 Ru3'
_chemical_formula_weight         1719.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1558(5)
_cell_length_b                   20.1898(12)
_cell_length_c                   17.0198(10)
_cell_measurement_reflns_used    7010
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.35
_cell_volume                     3112.9(3)
_computing_cell_refinement       'SAINT+  V6.45 (Bruker, 2003)'
_computing_data_collection       'SMART V5.632 (Bruker, 2005)'
_computing_data_reduction        'SAINT+  V6.45'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37842
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    4.324
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.306(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10920
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+3.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                9149
_reflns_number_total             10920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100989s_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4063407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.0734(15) 0.3517(6) 0.4075(6) 0.063(18) Uiso 1 1 d D . .
H4 H 0.056(13) 0.3538(12) 0.6107(11) 0.063(18) Uiso 1 1 d D . .
Ir1 Ir 0.05237(6) 0.347950(18) 0.50803(4) 0.03377(11) Uani 1 1 d D . .
Ru1 Ru 0.09229(12) 0.27637(6) 0.35862(7) 0.0365(3) Uani 1 1 d D . .
Ru2 Ru 0.06638(16) 0.20636(4) 0.51351(9) 0.0326(2) Uani 1 1 d D . .
Ru3 Ru 0.03012(11) 0.28143(6) 0.66372(6) 0.0340(3) Uani 1 1 d D . .
Ge1 Ge 0.01467(14) 0.47070(6) 0.51897(8) 0.0355(3) Uani 1 1 d . . .
Ge2 Ge 0.14775(16) 0.18209(8) 0.26830(10) 0.0391(4) Uani 1 1 d . . .
Ge3 Ge -0.01578(17) 0.19119(8) 0.76142(10) 0.0403(4) Uani 1 1 d . . .
C2 C -0.1503(13) 0.3444(7) 0.4794(12) 0.051(5) Uani 1 1 d DU . .
C3 C 0.2561(12) 0.3566(8) 0.5320(11) 0.045(4) Uani 1 1 d DU . .
C11 C 0.3056(12) 0.2861(7) 0.3802(10) 0.045(4) Uani 1 1 d D . .
C12 C 0.097(2) 0.3382(8) 0.2768(10) 0.074(6) Uani 1 1 d D . .
C13 C -0.1176(13) 0.2627(8) 0.3251(10) 0.051(4) Uani 1 1 d DU . .
C21 C 0.2789(13) 0.2121(7) 0.5383(11) 0.045(4) Uani 1 1 d D . .
C22 C -0.1456(13) 0.2012(8) 0.4885(11) 0.050(4) Uani 1 1 d DU . .
C23 C 0.062(2) 0.1138(5) 0.5116(13) 0.053(3) Uani 1 1 d U . .
C31 C 0.2420(12) 0.2762(7) 0.6947(10) 0.041(4) Uani 1 1 d D . .
C32 C -0.1848(12) 0.2860(9) 0.6418(10) 0.051(5) Uani 1 1 d D . .
C33 C 0.0243(18) 0.3473(7) 0.7429(9) 0.046(4) Uani 1 1 d D . .
C34 C 0.1142(16) 0.5073(6) 0.6149(9) 0.050(4) Uani 1 1 d . . .
C35 C 0.062(2) 0.5677(8) 0.6421(11) 0.098(9) Uani 1 1 d . . .
H35 H -0.0179 0.5877 0.6112 0.117 Uiso 1 1 calc R . .
C36 C 0.123(3) 0.5993(9) 0.7119(12) 0.114(8) Uani 1 1 d . . .
H36 H 0.0865 0.6400 0.7254 0.136 Uiso 1 1 calc R . .
C37 C 0.238(2) 0.5695(9) 0.7611(11) 0.081(5) Uani 1 1 d . . .
H37 H 0.2773 0.5903 0.8082 0.097 Uiso 1 1 calc R . .
C38 C 0.2950(18) 0.5105(8) 0.7419(10) 0.063(5) Uani 1 1 d . . .
H38 H 0.3724 0.4902 0.7746 0.076 Uiso 1 1 calc R . .
C39 C 0.2273(15) 0.4808(7) 0.6668(8) 0.054(4) Uani 1 1 d . . .
H39 H 0.2647 0.4403 0.6531 0.065 Uiso 1 1 calc R . .
C40 C -0.1917(15) 0.4923(6) 0.5229(8) 0.049(4) Uani 1 1 d . . .
C41 C -0.2920(15) 0.5141(7) 0.4580(9) 0.054(4) Uani 1 1 d . . .
H41 H -0.2600 0.5180 0.4088 0.065 Uiso 1 1 calc R . .
C42 C -0.4292(18) 0.5293(9) 0.4640(9) 0.059(4) Uani 1 1 d . . .
H42 H -0.4893 0.5469 0.4202 0.071 Uiso 1 1 calc R . .
C43 C -0.484(2) 0.5201(9) 0.5317(13) 0.078(6) Uani 1 1 d . . .
H43 H -0.5836 0.5288 0.5335 0.094 Uiso 1 1 calc R . .
C44 C -0.3949(19) 0.4977(8) 0.5994(9) 0.062(4) Uani 1 1 d . . .
H44 H -0.4327 0.4913 0.6467 0.074 Uiso 1 1 calc R . .
C45 C -0.2515(17) 0.4856(7) 0.5945(9) 0.056(4) Uani 1 1 d . . .
H45 H -0.1898 0.4722 0.6400 0.067 Uiso 1 1 calc R . .
C46 C 0.0666(18) 0.5203(7) 0.4274(10) 0.059(4) Uani 1 1 d . . .
C47 C 0.1667(16) 0.4990(8) 0.3804(9) 0.060(4) Uani 1 1 d . . .
H47 H 0.2114 0.4581 0.3916 0.072 Uiso 1 1 calc R . .
C48 C 0.205(2) 0.5344(11) 0.3179(10) 0.092(6) Uani 1 1 d . . .
H48 H 0.2683 0.5165 0.2854 0.111 Uiso 1 1 calc R . .
C49 C 0.145(2) 0.5999(10) 0.3039(12) 0.094(7) Uani 1 1 d . . .
H49 H 0.1669 0.6254 0.2617 0.113 Uiso 1 1 calc R . .
C50 C 0.055(2) 0.6229(9) 0.3545(11) 0.083(6) Uani 1 1 d . . .
H50 H 0.0155 0.6653 0.3470 0.100 Uiso 1 1 calc R . .
C51 C 0.023(2) 0.5873(7) 0.4131(11) 0.072(5) Uani 1 1 d . . .
H51 H -0.0332 0.6070 0.4482 0.086 Uiso 1 1 calc R . .
C52 C 0.254(2) 0.2122(8) 0.1840(11) 0.049(4) Uani 1 1 d . . .
C53 C 0.398(2) 0.1937(8) 0.1840(13) 0.074(6) Uani 1 1 d . . .
H53 H 0.4434 0.1669 0.2249 0.089 Uiso 1 1 calc R . .
C54 C 0.482(2) 0.2141(8) 0.1237(14) 0.086(8) Uani 1 1 d . . .
H54 H 0.5780 0.1992 0.1222 0.103 Uiso 1 1 calc R . .
C55 C 0.409(2) 0.2589(10) 0.0660(12) 0.076(6) Uani 1 1 d . . .
H55 H 0.4589 0.2730 0.0249 0.091 Uiso 1 1 calc R . .
C56 C 0.2678(18) 0.2822(9) 0.0687(11) 0.063(5) Uani 1 1 d . . .
H56 H 0.2245 0.3145 0.0340 0.076 Uiso 1 1 calc R . .
C57 C 0.1962(17) 0.2548(10) 0.1253(10) 0.059(5) Uani 1 1 d . . .
H57 H 0.0975 0.2663 0.1239 0.070 Uiso 1 1 calc R . .
C58 C -0.0317(17) 0.1392(8) 0.2173(10) 0.049(4) Uani 1 1 d . . .
C59 C -0.1349(18) 0.1099(9) 0.2618(11) 0.063(5) Uani 1 1 d . . .
H59 H -0.1189 0.1135 0.3169 0.075 Uiso 1 1 calc R . .
C60 C -0.251(2) 0.0782(9) 0.2276(14) 0.075(6) Uani 1 1 d . . .
H60 H -0.3178 0.0617 0.2592 0.090 Uiso 1 1 calc R . .
C61 C -0.280(2) 0.0681(10) 0.1465(15) 0.077(6) Uani 1 1 d . . .
H61 H -0.3633 0.0448 0.1237 0.093 Uiso 1 1 calc R . .
C62 C -0.1791(19) 0.0943(10) 0.0998(12) 0.068(5) Uani 1 1 d . . .
H62 H -0.1933 0.0888 0.0450 0.082 Uiso 1 1 calc R . .
C63 C -0.0576(17) 0.1286(9) 0.1378(10) 0.059(5) Uani 1 1 d . . .
H63 H 0.0098 0.1453 0.1070 0.071 Uiso 1 1 calc R . .
C64 C 0.2666(18) 0.1129(7) 0.3306(9) 0.044(4) Uani 1 1 d . . .
C65 C 0.404(2) 0.1231(9) 0.3701(11) 0.064(5) Uani 1 1 d . . .
H65 H 0.4436 0.1655 0.3696 0.077 Uiso 1 1 calc R . .
C66 C 0.485(2) 0.0760(10) 0.4096(15) 0.090(7) Uani 1 1 d . . .
H66 H 0.5779 0.0864 0.4372 0.107 Uiso 1 1 calc R . .
C67 C 0.430(2) 0.0077(9) 0.4099(11) 0.066(5) Uani 1 1 d . . .
H67 H 0.4860 -0.0262 0.4361 0.080 Uiso 1 1 calc R . .
C68 C 0.296(2) -0.0027(7) 0.3704(11) 0.058(5) Uani 1 1 d . . .
H68 H 0.2567 -0.0453 0.3681 0.070 Uiso 1 1 calc R . .
C69 C 0.211(2) 0.0501(9) 0.3318(9) 0.060(5) Uani 1 1 d . . .
H69 H 0.1155 0.0418 0.3069 0.071 Uiso 1 1 calc R . .
C70 C -0.1402(17) 0.1208(10) 0.7067(10) 0.055(5) Uani 1 1 d . . .
C71 C -0.080(2) 0.0569(9) 0.6968(12) 0.066(5) Uani 1 1 d . . .
H71 H 0.0157 0.0465 0.7202 0.080 Uiso 1 1 calc R . .
C72 C -0.164(2) 0.0118(11) 0.6526(14) 0.091(7) Uani 1 1 d . . .
H72 H -0.1224 -0.0286 0.6417 0.109 Uiso 1 1 calc R . .
C73 C -0.310(3) 0.0244(11) 0.6233(11) 0.080(6) Uani 1 1 d . . .
H73 H -0.3642 -0.0085 0.5942 0.096 Uiso 1 1 calc R . .
C74 C -0.374(3) 0.0797(12) 0.6345(16) 0.101(8) Uani 1 1 d . . .
H74 H -0.4746 0.0862 0.6174 0.121 Uiso 1 1 calc R . .
C75 C -0.284(2) 0.1297(10) 0.6744(12) 0.072(6) Uani 1 1 d . . .
H75 H -0.3259 0.1713 0.6789 0.087 Uiso 1 1 calc R . .
C76 C 0.1662(15) 0.1464(7) 0.8123(9) 0.039(3) Uani 1 1 d . . .
C77 C 0.189(2) 0.1377(9) 0.8967(9) 0.062(5) Uani 1 1 d . . .
H77 H 0.1222 0.1542 0.9281 0.074 Uiso 1 1 calc R . .
C78 C 0.315(3) 0.1039(12) 0.9300(15) 0.096(8) Uani 1 1 d . . .
H78 H 0.3365 0.1008 0.9850 0.116 Uiso 1 1 calc R . .
C79 C 0.409(3) 0.0748(11) 0.8839(18) 0.094(8) Uani 1 1 d . . .
H79 H 0.4865 0.0482 0.9073 0.113 Uiso 1 1 calc R . .
C80 C 0.3900(17) 0.0847(10) 0.8062(14) 0.075(6) Uani 1 1 d . . .
H80 H 0.4573 0.0672 0.7758 0.089 Uiso 1 1 calc R . .
C81 C 0.2693(17) 0.1213(8) 0.7695(11) 0.054(4) Uani 1 1 d . . .
H81 H 0.2588 0.1287 0.7150 0.065 Uiso 1 1 calc R . .
C82 C -0.120(2) 0.2249(8) 0.8487(11) 0.057(5) Uani 1 1 d . . .
C83 C -0.0483(17) 0.2725(8) 0.8973(10) 0.044(4) Uani 1 1 d . . .
H83 H 0.0374 0.2919 0.8846 0.053 Uiso 1 1 calc R . .
C84 C -0.104(2) 0.2919(9) 0.9656(10) 0.061(5) Uani 1 1 d . . .
H84 H -0.0511 0.3213 1.0010 0.073 Uiso 1 1 calc R . .
C85 C -0.237(2) 0.2673(10) 0.9805(12) 0.076(6) Uani 1 1 d . . .
H85 H -0.2798 0.2827 1.0235 0.091 Uiso 1 1 calc R . .
C86 C -0.308(2) 0.2190(10) 0.9302(14) 0.081(6) Uani 1 1 d . . .
H86 H -0.3966 0.2012 0.9418 0.097 Uiso 1 1 calc R . .
C87 C -0.254(2) 0.1971(9) 0.8655(11) 0.068(5) Uani 1 1 d . . .
H87 H -0.3035 0.1649 0.8327 0.082 Uiso 1 1 calc R . .
H2 H 0.122(12) 0.206(2) 0.419(3) 0.063(18) Uiso 1 1 d D . .
H3 H 0.065(14) 0.2072(14) 0.6162(13) 0.063(18) Uiso 1 1 d D . .
O2 O -0.2803(14) 0.3473(6) 0.4587(10) 0.076(4) Uani 1 1 d . . .
O3 O 0.3821(17) 0.3615(7) 0.5452(9) 0.075(4) Uani 1 1 d . . .
O11 O 0.4294(14) 0.2935(7) 0.3864(9) 0.073(4) Uani 1 1 d . . .
O12 O 0.098(2) 0.3788(9) 0.2288(9) 0.116(6) Uani 1 1 d . . .
O13 O -0.2398(14) 0.2548(7) 0.3036(7) 0.070(4) Uani 1 1 d . . .
O21 O 0.4052(14) 0.2114(7) 0.5511(9) 0.069(4) Uani 1 1 d . . .
O22 O -0.2695(13) 0.1968(7) 0.4743(10) 0.072(4) Uani 1 1 d . . .
O23 O 0.075(2) 0.0567(4) 0.5159(10) 0.083(4) Uani 1 1 d . . .
O31 O 0.3630(14) 0.2720(7) 0.7168(9) 0.073(4) Uani 1 1 d . . .
O32 O -0.3075(15) 0.2932(6) 0.6308(10) 0.072(4) Uani 1 1 d . . .
O33 O 0.0233(17) 0.3883(7) 0.7854(9) 0.091(5) Uani 1 1 d . . .
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'
Ge Ge 0.1547 1.8001 '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'
Ir Ir -1.4442 7.9887 '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
C2 Ir1 C3 176.0(9) . . ?
C2 Ir1 Ge1 85.1(4) . . ?
C3 Ir1 Ge1 92.0(5) . . ?
C2 Ir1 Ru2 90.5(4) . . ?
C3 Ir1 Ru2 92.8(5) . . ?
Ge1 Ir1 Ru2 171.31(5) . . ?
C2 Ir1 Ru1 89.9(6) . . ?
C3 Ir1 Ru1 89.4(5) . . ?
Ge1 Ir1 Ru1 125.04(4) . . ?
Ru2 Ir1 Ru1 62.29(4) . . ?
C2 Ir1 Ru3 91.2(6) . . ?
C3 Ir1 Ru3 92.4(6) . . ?
Ge1 Ir1 Ru3 110.36(4) . . ?
Ru2 Ir1 Ru3 62.17(4) . . ?
Ru1 Ir1 Ru3 124.46(3) . . ?
C2 Ir1 H1 89.6(8) . . ?
C3 Ir1 H1 87.8(7) . . ?
Ge1 Ir1 H1 93.8(4) . . ?
Ru2 Ir1 H1 93.7(4) . . ?
Ru1 Ir1 H1 31.4(4) . . ?
Ru3 Ir1 H1 155.8(4) . . ?
C2 Ir1 H4 98(4) . . ?
C3 Ir1 H4 84(4) . . ?
Ge1 Ir1 H4 80.9(13) . . ?
Ru2 Ir1 H4 92.3(10) . . ?
Ru1 Ir1 H4 153.6(19) . . ?
Ru3 Ir1 H4 30.9(4) . . ?
H1 Ir1 H4 170(3) . . ?
C12 Ru1 C13 90.4(9) . . ?
C12 Ru1 C11 86.6(8) . . ?
C13 Ru1 C11 173.4(8) . . ?
C12 Ru1 Ge2 91.2(6) . . ?
C13 Ru1 Ge2 89.6(5) . . ?
C11 Ru1 Ge2 84.7(5) . . ?
C12 Ru1 Ir1 109.2(6) . . ?
C13 Ru1 Ir1 94.6(5) . . ?
C11 Ru1 Ir1 91.9(5) . . ?
Ge2 Ru1 Ir1 159.14(7) . . ?
C12 Ru1 Ru2 165.9(6) . . ?
C13 Ru1 Ru2 89.4(5) . . ?
C11 Ru1 Ru2 94.9(5) . . ?
Ge2 Ru1 Ru2 102.96(6) . . ?
Ir1 Ru1 Ru2 56.74(3) . . ?
C12 Ru1 H1 77.9(7) . . ?
C13 Ru1 H1 95.8(7) . . ?
C11 Ru1 H1 89.3(6) . . ?
Ge2 Ru1 H1 167.8(4) . . ?
Ir1 Ru1 H1 31.3(4) . . ?
Ru2 Ru1 H1 88.1(4) . . ?
C12 Ru1 H2 163.4(11) . . ?
C13 Ru1 H2 97(4) . . ?
C11 Ru1 H2 84(4) . . ?
Ge2 Ru1 H2 74.1(12) . . ?
Ir1 Ru1 H2 85.1(13) . . ?
Ru2 Ru1 H2 30.0(4) . . ?
H1 Ru1 H2 115.9(17) . . ?
C23 Ru2 C22 85.6(8) . . ?
C23 Ru2 C21 94.7(8) . . ?
C22 Ru2 C21 179.7(7) . . ?
C23 Ru2 Ir1 175.6(7) . . ?
C22 Ru2 Ir1 90.4(5) . . ?
C21 Ru2 Ir1 89.2(4) . . ?
C23 Ru2 Ru1 117.1(7) . . ?
C22 Ru2 Ru1 92.1(6) . . ?
C21 Ru2 Ru1 87.6(5) . . ?
Ir1 Ru2 Ru1 60.97(3) . . ?
C23 Ru2 Ru3 120.6(7) . . ?
C22 Ru2 Ru3 89.0(5) . . ?
C21 Ru2 Ru3 90.9(5) . . ?
Ir1 Ru2 Ru3 61.20(3) . . ?
Ru1 Ru2 Ru3 122.16(3) . . ?
C23 Ru2 H2 89.6(17) . . ?
C22 Ru2 H2 103(4) . . ?
C21 Ru2 H2 77(4) . . ?
Ir1 Ru2 H2 89.3(13) . . ?
Ru1 Ru2 H2 30.0(4) . . ?
Ru3 Ru2 H2 149(2) . . ?
C23 Ru2 H3 91.3(12) . . ?
C22 Ru2 H3 94(4) . . ?
C21 Ru2 H3 86(4) . . ?
Ir1 Ru2 H3 90.9(8) . . ?
Ru1 Ru2 H3 151.3(15) . . ?
Ru3 Ru2 H3 30.1(4) . . ?
H2 Ru2 H3 164(6) . . ?
C33 Ru3 C31 88.6(7) . . ?
C33 Ru3 C32 88.3(7) . . ?
C31 Ru3 C32 175.3(7) . . ?
C33 Ru3 Ge3 90.8(5) . . ?
C31 Ru3 Ge3 92.1(5) . . ?
C32 Ru3 Ge3 84.4(5) . . ?
C33 Ru3 Ir1 109.0(5) . . ?
C31 Ru3 Ir1 94.1(5) . . ?
C32 Ru3 Ir1 90.3(5) . . ?
Ge3 Ru3 Ir1 159.41(7) . . ?
C33 Ru3 Ru2 165.0(5) . . ?
C31 Ru3 Ru2 88.5(5) . . ?
C32 Ru3 Ru2 95.3(5) . . ?
Ge3 Ru3 Ru2 104.01(6) . . ?
Ir1 Ru3 Ru2 56.62(3) . . ?
C33 Ru3 H4 78.5(9) . . ?
C31 Ru3 H4 89(4) . . ?
C32 Ru3 H4 94(4) . . ?
Ge3 Ru3 H4 169.2(11) . . ?
Ir1 Ru3 H4 30.8(4) . . ?
Ru2 Ru3 H4 86.7(9) . . ?
C33 Ru3 H3 162.0(17) . . ?
C31 Ru3 H3 81(4) . . ?
C32 Ru3 H3 101(4) . . ?
Ge3 Ru3 H3 75.4(14) . . ?
Ir1 Ru3 H3 86.3(8) . . ?
Ru2 Ru3 H3 30.1(4) . . ?
H4 Ru3 H3 115(2) . . ?
C34 Ge1 C40 103.3(6) . . ?
C34 Ge1 C46 110.0(6) . . ?
C40 Ge1 C46 105.1(6) . . ?
C34 Ge1 Ir1 113.1(4) . . ?
C40 Ge1 Ir1 111.6(3) . . ?
C46 Ge1 Ir1 113.0(5) . . ?
C52 Ge2 C58 106.8(7) . . ?
C52 Ge2 C64 108.8(7) . . ?
C58 Ge2 C64 106.7(6) . . ?
C52 Ge2 Ru1 112.1(5) . . ?
C58 Ge2 Ru1 111.9(5) . . ?
C64 Ge2 Ru1 110.3(4) . . ?
C70 Ge3 C76 105.6(7) . . ?
C70 Ge3 C82 107.0(8) . . ?
C76 Ge3 C82 107.0(7) . . ?
C70 Ge3 Ru3 110.3(5) . . ?
C76 Ge3 Ru3 113.9(4) . . ?
C82 Ge3 Ru3 112.6(5) . . ?
O2 C2 Ir1 174.6(14) . . ?
O3 C3 Ir1 178.5(17) . . ?
O11 C11 Ru1 174.2(16) . . ?
O12 C12 Ru1 176.4(19) . . ?
O13 C13 Ru1 178.3(17) . . ?
O21 C21 Ru2 175.6(14) . . ?
O22 C22 Ru2 178.6(16) . . ?
O23 C23 Ru2 172(2) . . ?
O31 C31 Ru3 175.9(16) . . ?
O32 C32 Ru3 175.2(17) . . ?
O33 C33 Ru3 175.6(16) . . ?
C39 C34 C35 112.7(13) . . ?
C39 C34 Ge1 128.8(10) . . ?
C35 C34 Ge1 118.3(11) . . ?
C36 C35 C34 124.3(15) . . ?
C36 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C37 C36 C35 119.5(16) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 121.3(16) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 116.1(13) . . ?
C37 C38 H38 122.0 . . ?
C39 C38 H38 122.0 . . ?
C34 C39 C38 126.0(13) . . ?
C34 C39 H39 117.0 . . ?
C38 C39 H39 117.0 . . ?
C41 C40 C45 114.7(14) . . ?
C41 C40 Ge1 124.8(11) . . ?
C45 C40 Ge1 120.4(10) . . ?
C42 C41 C40 122.5(15) . . ?
C42 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C41 C42 C43 121.4(17) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C44 120.6(16) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 118.0(16) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C40 122.5(15) . . ?
C44 C45 H45 118.7 . . ?
C40 C45 H45 118.7 . . ?
C47 C46 C51 113.2(15) . . ?
C47 C46 Ge1 124.3(12) . . ?
C51 C46 Ge1 121.6(13) . . ?
C48 C47 C46 124.1(16) . . ?
C48 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
C47 C48 C49 118.2(18) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C50 C49 C48 117.5(16) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C51 C50 C49 121.7(18) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C46 124.6(19) . . ?
C50 C51 H51 117.7 . . ?
C46 C51 H51 117.7 . . ?
C57 C52 C53 116.1(16) . . ?
C57 C52 Ge2 123.9(13) . . ?
C53 C52 Ge2 119.8(13) . . ?
C52 C53 C54 122.6(18) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C55 C54 C53 115.5(16) . . ?
C55 C54 H54 122.2 . . ?
C53 C54 H54 122.2 . . ?
C56 C55 C54 122.5(17) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C57 C56 C55 115.8(17) . . ?
C57 C56 H56 122.1 . . ?
C55 C56 H56 122.1 . . ?
C56 C57 C52 127.0(16) . . ?
C56 C57 H57 116.5 . . ?
C52 C57 H57 116.5 . . ?
C63 C58 C59 115.6(15) . . ?
C63 C58 Ge2 121.9(13) . . ?
C59 C58 Ge2 122.0(12) . . ?
C60 C59 C58 121.9(19) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C59 C60 C61 123(2) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C62 117.5(17) . . ?
C60 C61 H61 121.2 . . ?
C62 C61 H61 121.2 . . ?
C63 C62 C61 118.2(18) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
C58 C63 C62 123.8(17) . . ?
C58 C63 H63 118.1 . . ?
C62 C63 H63 118.1 . . ?
C65 C64 C69 117.1(15) . . ?
C65 C64 Ge2 123.9(12) . . ?
C69 C64 Ge2 119.0(12) . . ?
C66 C65 C64 123.7(17) . . ?
C66 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?
C65 C66 C67 120.3(18) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 116.2(15) . . ?
C68 C67 H67 121.9 . . ?
C66 C67 H67 121.9 . . ?
C67 C68 C69 121.1(16) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C64 C69 C68 121.5(16) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C75 C70 C71 116.2(17) . . ?
C75 C70 Ge3 123.7(15) . . ?
C71 C70 Ge3 120.2(12) . . ?
C72 C71 C70 118.5(18) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C71 C72 C73 121(2) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 123(2) . . ?
C74 C73 H73 118.4 . . ?
C72 C73 H73 118.4 . . ?
C73 C74 C75 116(2) . . ?
C73 C74 H74 121.9 . . ?
C75 C74 H74 121.9 . . ?
C70 C75 C74 124(2) . . ?
C70 C75 H75 117.9 . . ?
C74 C75 H75 117.9 . . ?
C81 C76 C77 118.5(14) . . ?
C81 C76 Ge3 122.5(11) . . ?
C77 C76 Ge3 119.0(12) . . ?
C78 C77 C76 117(2) . . ?
C78 C77 H77 121.3 . . ?
C76 C77 H77 121.3 . . ?
C79 C78 C77 122(2) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C80 C79 C78 120(2) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C81 121(2) . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C76 C81 C80 121.2(17) . . ?
C76 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C83 C82 C87 120.5(17) . . ?
C83 C82 Ge3 116.9(14) . . ?
C87 C82 Ge3 122.4(14) . . ?
C82 C83 C84 120.1(16) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 119.8(17) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C84 C85 C86 119.0(18) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 H85 120.5 . . ?
C87 C86 C85 122.5(18) . . ?
C87 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C86 C87 C82 117.9(18) . . ?
C86 C87 H87 121.0 . . ?
C82 C87 H87 121.0 . . ?
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
Ir1 C2 1.850(12) . ?
Ir1 C3 1.859(11) . ?
Ir1 Ge1 2.5129(12) . ?
Ir1 Ru2 2.8625(8) . ?
Ir1 Ru1 2.9930(14) . ?
Ir1 Ru3 3.0040(14) . ?
Ir1 H1 1.751(10) . ?
Ir1 H4 1.747(10) . ?
Ru1 C12 1.876(14) . ?
Ru1 C13 1.943(11) . ?
Ru1 C11 1.944(11) . ?
Ru1 Ge2 2.544(2) . ?
Ru1 Ru2 3.0308(19) . ?
Ru1 H1 1.754(10) . ?
Ru1 H2 1.750(10) . ?
Ru2 C23 1.869(11) . ?
Ru2 C22 1.929(11) . ?
Ru2 C21 1.934(12) . ?
Ru2 Ru3 3.0315(18) . ?
Ru2 H2 1.750(10) . ?
Ru2 H3 1.751(10) . ?
Ru3 C33 1.900(11) . ?
Ru3 C31 1.938(10) . ?
Ru3 C32 1.951(11) . ?
Ru3 Ge3 2.542(2) . ?
Ru3 H4 1.753(10) . ?
Ru3 H3 1.754(10) . ?
Ge1 C34 1.900(14) . ?
Ge1 C40 1.950(15) . ?
Ge1 C46 1.967(14) . ?
Ge2 C52 1.942(17) . ?
Ge2 C58 1.946(16) . ?
Ge2 C64 1.981(15) . ?
Ge3 C70 1.969(17) . ?
Ge3 C76 1.981(13) . ?
Ge3 C82 1.996(19) . ?
C2 O2 1.193(17) . ?
C3 O3 1.147(17) . ?
C11 O11 1.133(15) . ?
C12 O12 1.157(18) . ?
C13 O13 1.137(16) . ?
C21 O21 1.145(16) . ?
C22 O22 1.128(15) . ?
C23 O23 1.161(13) . ?
C31 O31 1.121(15) . ?
C32 O32 1.121(16) . ?
C33 O33 1.100(16) . ?
C34 C39 1.368(18) . ?
C34 C35 1.41(2) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.36(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.47(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.401(17) . ?
C40 C45 1.414(18) . ?
C41 C42 1.31(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.34(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.39(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.35(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.37(2) . ?
C46 C51 1.42(2) . ?
C47 C48 1.37(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.44(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.30(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.36(2) . ?
C52 C53 1.38(2) . ?
C53 C54 1.43(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.43(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.39(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.36(2) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.36(2) . ?
C58 C59 1.42(2) . ?
C59 C60 1.31(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.38(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.41(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.39(2) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.35(2) . ?
C64 C69 1.37(2) . ?
C65 C66 1.33(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.47(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.33(2) . ?
C67 H67 0.9300 . ?
C68 C69 1.42(2) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C75 1.37(2) . ?
C70 C71 1.42(3) . ?
C71 C72 1.35(2) . ?
C71 H71 0.9300 . ?
C72 C73 1.38(3) . ?
C72 H72 0.9300 . ?
C73 C74 1.29(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.41(3) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C81 1.37(2) . ?
C76 C77 1.43(2) . ?
C77 C78 1.39(3) . ?
C77 H77 0.9300 . ?
C78 C79 1.38(3) . ?
C78 H78 0.9300 . ?
C79 C80 1.32(3) . ?
C79 H79 0.9300 . ?
C80 C81 1.40(2) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C83 1.37(2) . ?
C82 C87 1.42(2) . ?
C83 C84 1.39(2) . ?
C83 H83 0.9300 . ?
C84 C85 1.38(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.40(3) . ?
C85 H85 0.9300 . ?
C86 C87 1.35(2) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
