#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063411.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_4063411
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            'C47 H35 Cl4 Ge3 Ir O13 Ru3'
_chemical_formula_weight         1662.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.0390(10)
_cell_angle_beta                 107.5640(10)
_cell_angle_gamma                96.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4182(3)
_cell_length_b                   14.0029(4)
_cell_length_c                   18.3262(5)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.19
_cell_volume                     2672.30(13)
_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      293(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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33577
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    5.228
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.3246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                7476
_reflns_number_total             9461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100989s_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4063411
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.69786(3) 0.76241(3) 0.33943(2) 0.04038(13) Uani 0.5970(16) 1 d P A 1
Ru1 Ru 0.78297(5) 0.57935(4) 0.34198(3) 0.03954(15) Uani 1 1 d . . .
Ru2 Ru 0.84376(5) 0.68938(5) 0.23707(3) 0.04440(16) Uani 1 1 d . A .
Ru3 Ru 0.62064(3) 0.52778(3) 0.18224(2) 0.03847(15) Uani 0.5970(16) 1 d P A 1
Ir2 Ir 0.62064(3) 0.52778(3) 0.18224(2) 0.03847(15) Uani 0.4030(16) 1 d P A 2
Ru4 Ru 0.69786(3) 0.76241(3) 0.33943(2) 0.04038(13) Uani 0.4030(16) 1 d P A 2
Ge1 Ge 0.86903(7) 0.74387(6) 0.44993(4) 0.0477(2) Uani 1 1 d . A .
Ge2 Ge 0.76705(7) 0.42508(6) 0.23375(5) 0.04414(19) Uani 1 1 d . A .
Ge3 Ge 0.63532(7) 0.71380(6) 0.18258(4) 0.04340(19) Uani 1 1 d . . .
C1 C 0.5333(6) 0.6549(5) 0.2351(4) 0.0382(15) Uani 1 1 d . A .
C2 C 0.3971(7) 0.6617(6) 0.2171(5) 0.0465(18) Uani 1 1 d . . .
C3 C 0.1985(7) 0.6093(7) 0.1187(6) 0.083(3) Uani 1 1 d . . .
H3A H 0.1645 0.6008 0.1593 0.125 Uiso 1 1 calc R A .
H3B H 0.1561 0.5565 0.0709 0.125 Uiso 1 1 calc R . .
H3C H 0.1871 0.6724 0.1083 0.125 Uiso 1 1 calc R . .
C4 C 0.5900(6) 0.6052(5) 0.2944(4) 0.0382(15) Uani 1 1 d . A .
C5 C 0.4979(6) 0.5578(6) 0.3267(4) 0.0441(17) Uani 1 1 d . . .
C6 C 0.4020(9) 0.5847(7) 0.4254(6) 0.088(3) Uani 1 1 d . . .
H6A H 0.3216 0.5694 0.3844 0.132 Uiso 1 1 calc R A .
H6B H 0.4024 0.6373 0.4694 0.132 Uiso 1 1 calc R . .
H6C H 0.4184 0.5263 0.4429 0.132 Uiso 1 1 calc R . .
C11 C 0.7306(7) 0.5051(6) 0.4034(4) 0.0518(19) Uani 1 1 d . A .
C12 C 0.9421(7) 0.5533(6) 0.3891(4) 0.0540(19) Uani 1 1 d . A .
C21 C 1.0067(8) 0.6746(7) 0.2995(5) 0.063(2) Uani 1 1 d . . .
C22 C 0.9015(8) 0.8204(7) 0.2375(6) 0.070(2) Uani 1 1 d . . .
C23 C 0.8742(8) 0.6330(8) 0.1426(6) 0.074(3) Uani 1 1 d . . .
C31 C 0.4713(7) 0.4310(6) 0.1453(4) 0.0531(19) Uani 1 1 d . . .
C32 C 0.6308(6) 0.4911(6) 0.0802(5) 0.0501(18) Uani 1 1 d . . .
C41 C 0.6046(7) 0.8088(6) 0.4062(5) 0.058(2) Uani 1 1 d . . .
C42 C 0.7581(7) 0.8942(7) 0.3450(4) 0.059(2) Uani 1 1 d . . .
C43 C 0.8484(7) 0.7589(6) 0.5534(4) 0.0521(19) Uani 1 1 d . . .
C44 C 0.9305(7) 0.8298(6) 0.6204(4) 0.061(2) Uani 1 1 d . A .
H44 H 0.9994 0.8673 0.6163 0.074 Uiso 1 1 calc R . .
C45 C 0.9116(9) 0.8461(7) 0.6936(5) 0.077(3) Uani 1 1 d . . .
H45 H 0.9673 0.8947 0.7374 0.092 Uiso 1 1 calc R A .
C46 C 0.8142(11) 0.7923(8) 0.7014(6) 0.088(3) Uani 1 1 d . A .
H46 H 0.8038 0.8031 0.7508 0.106 Uiso 1 1 calc R . .
C47 C 0.7294(11) 0.7216(8) 0.6373(6) 0.097(3) Uani 1 1 d . . .
H47 H 0.6612 0.6848 0.6427 0.116 Uiso 1 1 calc R A .
C48 C 0.7472(8) 0.7054(7) 0.5630(5) 0.074(3) Uani 1 1 d . A .
H48 H 0.6897 0.6577 0.5193 0.089 Uiso 1 1 calc R . .
C49 C 1.0432(7) 0.8101(6) 0.4756(4) 0.057(2) Uani 1 1 d . . .
C50 C 1.0714(8) 0.8939(7) 0.4508(5) 0.064(2) Uani 1 1 d . A .
H50 H 1.0072 0.9213 0.4232 0.077 Uiso 1 1 calc R . .
C51 C 1.1965(9) 0.9371(8) 0.4675(6) 0.081(3) Uani 1 1 d . . .
H51 H 1.2151 0.9937 0.4515 0.097 Uiso 1 1 calc R A .
C52 C 1.2901(9) 0.8969(9) 0.5066(6) 0.093(4) Uani 1 1 d . A .
H52 H 1.3726 0.9242 0.5151 0.111 Uiso 1 1 calc R . .
C53 C 1.2647(9) 0.8154(9) 0.5342(6) 0.090(3) Uani 1 1 d . . .
H53 H 1.3297 0.7888 0.5619 0.107 Uiso 1 1 calc R A .
C54 C 1.1401(8) 0.7735(7) 0.5200(5) 0.069(2) Uani 1 1 d . A .
H54 H 1.1225 0.7208 0.5405 0.082 Uiso 1 1 calc R . .
C55 C 0.7015(7) 0.2962(5) 0.2427(4) 0.0489(18) Uani 1 1 d . . .
C56 C 0.5865(8) 0.2782(6) 0.2562(5) 0.062(2) Uani 1 1 d . A .
H56 H 0.5449 0.3310 0.2650 0.074 Uiso 1 1 calc R . .
C57 C 0.5342(9) 0.1854(7) 0.2568(6) 0.079(3) Uani 1 1 d . . .
H57 H 0.4587 0.1753 0.2661 0.094 Uiso 1 1 calc R A .
C58 C 0.5962(11) 0.1076(7) 0.2433(6) 0.093(3) Uani 1 1 d . A .
H58 H 0.5615 0.0441 0.2429 0.112 Uiso 1 1 calc R . .
C59 C 0.7094(10) 0.1225(7) 0.2303(6) 0.085(3) Uani 1 1 d . . .
H59 H 0.7514 0.0700 0.2217 0.102 Uiso 1 1 calc R A .
C60 C 0.7574(8) 0.2149(7) 0.2305(5) 0.066(2) Uani 1 1 d . A .
H60 H 0.8334 0.2240 0.2218 0.079 Uiso 1 1 calc R . .
C61 C 0.8993(6) 0.3968(5) 0.1887(5) 0.0465(17) Uani 1 1 d . . .
C62 C 1.0245(8) 0.4199(7) 0.2281(6) 0.071(2) Uani 1 1 d . A .
H62 H 1.0539 0.4532 0.2821 0.086 Uiso 1 1 calc R . .
C63 C 1.1107(8) 0.3949(8) 0.1897(7) 0.087(3) Uani 1 1 d . . .
H63 H 1.1961 0.4131 0.2179 0.104 Uiso 1 1 calc R A .
C64 C 1.0702(10) 0.3449(8) 0.1126(7) 0.089(3) Uani 1 1 d . A .
H64 H 1.1276 0.3279 0.0875 0.107 Uiso 1 1 calc R . .
C65 C 0.9444(11) 0.3186(9) 0.0701(6) 0.095(3) Uani 1 1 d . . .
H65 H 0.9161 0.2842 0.0164 0.114 Uiso 1 1 calc R A .
C66 C 0.8605(8) 0.3441(7) 0.1087(5) 0.073(3) Uani 1 1 d . A .
H66 H 0.7753 0.3255 0.0802 0.087 Uiso 1 1 calc R . .
C67 C 0.5465(7) 0.7792(5) 0.1074(4) 0.0463(17) Uani 1 1 d . A .
C68 C 0.5723(9) 0.7711(7) 0.0383(5) 0.071(3) Uani 1 1 d . . .
H68 H 0.6303 0.7329 0.0280 0.085 Uiso 1 1 calc R A .
C69 C 0.5131(11) 0.8189(8) -0.0163(6) 0.090(3) Uani 1 1 d . A .
H69 H 0.5326 0.8135 -0.0626 0.107 Uiso 1 1 calc R . .
C70 C 0.4279(10) 0.8734(8) -0.0034(6) 0.087(3) Uani 1 1 d . . .
H70 H 0.3877 0.9044 -0.0411 0.105 Uiso 1 1 calc R A .
C71 C 0.4008(10) 0.8829(8) 0.0646(7) 0.096(4) Uani 1 1 d . A .
H71 H 0.3431 0.9219 0.0738 0.116 Uiso 1 1 calc R . .
C72 C 0.4575(8) 0.8354(7) 0.1206(5) 0.072(3) Uani 1 1 d . . .
H72 H 0.4366 0.8409 0.1664 0.086 Uiso 1 1 calc R A .
C1S C 0.2506(11) 0.9172(10) 0.2875(7) 0.113(4) Uani 1 1 d . . .
H1S1 H 0.2593 0.8510 0.2936 0.135 Uiso 1 1 calc R . .
H1S2 H 0.1889 0.9391 0.3107 0.135 Uiso 1 1 calc R . .
C2S C 0.9122 0.9221 0.0338 0.479 Uani 1 1 d . . .
H2S1 H 0.9959 0.9178 0.0326 0.575 Uiso 1 1 calc R . .
H2S2 H 0.8905 0.8788 0.0641 0.575 Uiso 1 1 calc R . .
Cl1S Cl 0.3919(4) 0.9975(3) 0.3381(3) 0.1704(19) Uani 1 1 d . . .
Cl2S Cl 0.1987(4) 0.9109(4) 0.1887(2) 0.182(2) Uani 1 1 d . . .
Cl3S Cl 0.8070 0.8923 -0.0592 0.634 Uani 1 1 d . . .
Cl4S Cl 0.9009 1.0451 0.0733 0.527 Uani 1 1 d . . .
O1 O 0.3560(5) 0.7117(5) 0.2613(4) 0.085(2) Uani 1 1 d . A .
O2 O 0.3302(4) 0.6062(5) 0.1451(3) 0.0673(16) Uani 1 1 d . A .
O3 O 0.4318(5) 0.4791(4) 0.2941(3) 0.0647(15) Uani 1 1 d . A .
O4 O 0.4984(5) 0.6167(4) 0.3942(3) 0.0650(15) Uani 1 1 d . A .
O11 O 0.7011(6) 0.4581(5) 0.4404(4) 0.0746(17) Uani 1 1 d . . .
O12 O 1.0332(5) 0.5314(5) 0.4205(4) 0.0814(19) Uani 1 1 d . . .
O21 O 1.1092(5) 0.6707(5) 0.3281(4) 0.0798(19) Uani 1 1 d . A .
O22 O 0.9346(7) 0.8992(5) 0.2356(5) 0.113(3) Uani 1 1 d . A .
O23 O 0.8967(6) 0.6059(6) 0.0858(4) 0.112(3) Uani 1 1 d . A .
O31 O 0.3822(5) 0.3730(4) 0.1176(4) 0.0729(17) Uani 1 1 d . A .
O32 O 0.6352(5) 0.4678(5) 0.0172(3) 0.0756(17) Uani 1 1 d . A .
O41 O 0.5528(6) 0.8411(5) 0.4463(4) 0.0784(18) Uani 1 1 d . A .
O42 O 0.7931(6) 0.9747(4) 0.3467(4) 0.0793(19) Uani 1 1 d . A .
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'
Cl Cl 0.1484 0.1585 '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
C42 Ir1 C41 89.8(3) . . ?
C42 Ir1 C4 162.0(3) . . ?
C41 Ir1 C4 95.1(3) . . ?
C42 Ir1 C1 125.2(3) . . ?
C41 Ir1 C1 97.6(3) . . ?
C4 Ir1 C1 37.0(2) . . ?
C42 Ir1 Ge1 97.8(2) . . ?
C41 Ir1 Ge1 92.9(2) . . ?
C4 Ir1 Ge1 99.27(17) . . ?
C1 Ir1 Ge1 135.57(16) . . ?
C42 Ir1 Ge3 90.2(2) . . ?
C41 Ir1 Ge3 130.5(2) . . ?
C4 Ir1 Ge3 73.46(16) . . ?
C1 Ir1 Ge3 45.58(15) . . ?
Ge1 Ir1 Ge3 135.98(3) . . ?
C42 Ir1 Ru1 139.9(2) . . ?
C41 Ir1 Ru1 119.3(3) . . ?
C4 Ir1 Ru1 49.92(16) . . ?
C1 Ir1 Ru1 80.58(16) . . ?
Ge1 Ir1 Ru1 56.96(2) . . ?
Ge3 Ir1 Ru1 90.09(2) . . ?
C42 Ir1 Ru2 90.5(2) . . ?
C41 Ir1 Ru2 179.4(3) . . ?
C4 Ir1 Ru2 84.77(16) . . ?
C1 Ir1 Ru2 82.64(15) . . ?
Ge1 Ir1 Ru2 86.57(2) . . ?
Ge3 Ir1 Ru2 49.96(2) . . ?
Ru1 Ir1 Ru2 60.211(17) . . ?
C11 Ru1 C12 85.5(3) . . ?
C11 Ru1 C4 89.6(3) . . ?
C12 Ru1 C4 174.9(3) . . ?
C11 Ru1 Ge2 93.0(2) . . ?
C12 Ru1 Ge2 83.3(2) . . ?
C4 Ru1 Ge2 98.08(17) . . ?
C11 Ru1 Ge1 97.2(2) . . ?
C12 Ru1 Ge1 82.6(2) . . ?
C4 Ru1 Ge1 96.96(17) . . ?
Ge2 Ru1 Ge1 161.85(3) . . ?
C11 Ru1 Ru3 113.3(2) . . ?
C12 Ru1 Ru3 132.4(2) . . ?
C4 Ru1 Ru3 51.04(17) . . ?
Ge2 Ru1 Ru3 53.70(2) . . ?
Ge1 Ru1 Ru3 133.13(3) . . ?
C11 Ru1 Ir1 117.0(2) . . ?
C12 Ru1 Ir1 131.1(3) . . ?
C4 Ru1 Ir1 50.80(17) . . ?
Ge2 Ru1 Ir1 133.00(3) . . ?
Ge1 Ru1 Ir1 53.49(2) . . ?
Ru3 Ru1 Ir1 80.526(18) . . ?
C11 Ru1 Ru2 175.3(2) . . ?
C12 Ru1 Ru2 98.6(2) . . ?
C4 Ru1 Ru2 86.36(16) . . ?
Ge2 Ru1 Ru2 85.22(3) . . ?
Ge1 Ru1 Ru2 85.66(3) . . ?
Ru3 Ru1 Ru2 62.253(18) . . ?
Ir1 Ru1 Ru2 61.796(18) . . ?
C22 Ru2 C23 92.9(4) . . ?
C22 Ru2 C21 93.2(4) . . ?
C23 Ru2 C21 90.5(4) . . ?
C22 Ru2 Ge3 88.5(3) . . ?
C23 Ru2 Ge3 99.8(3) . . ?
C21 Ru2 Ge3 169.4(2) . . ?
C22 Ru2 Ru1 140.2(3) . . ?
C23 Ru2 Ru1 125.5(3) . . ?
C21 Ru2 Ru1 78.0(2) . . ?
Ge3 Ru2 Ru1 94.04(3) . . ?
C22 Ru2 Ir1 91.0(3) . . ?
C23 Ru2 Ir1 157.7(3) . . ?
C21 Ru2 Ir1 111.2(2) . . ?
Ge3 Ru2 Ir1 58.31(2) . . ?
Ru1 Ru2 Ir1 57.993(17) . . ?
C22 Ru2 Ru3 144.7(3) . . ?
C23 Ru2 Ru3 87.8(3) . . ?
C21 Ru2 Ru3 122.1(3) . . ?
Ge3 Ru2 Ru3 56.66(2) . . ?
Ru1 Ru2 Ru3 57.564(17) . . ?
Ir1 Ru2 Ru3 76.502(16) . . ?
C32 Ru3 C31 88.4(3) . . ?
C32 Ru3 C4 165.1(3) . . ?
C31 Ru3 C4 94.5(3) . . ?
C32 Ru3 C1 128.2(3) . . ?
C31 Ru3 C1 94.3(3) . . ?
C4 Ru3 C1 37.2(2) . . ?
C32 Ru3 Ge2 93.9(2) . . ?
C31 Ru3 Ge2 98.3(2) . . ?
C4 Ru3 Ge2 100.05(17) . . ?
C1 Ru3 Ge2 136.40(16) . . ?
C32 Ru3 Ge3 91.9(2) . . ?
C31 Ru3 Ge3 125.9(2) . . ?
C4 Ru3 Ge3 74.59(17) . . ?
C1 Ru3 Ge3 46.46(16) . . ?
Ge2 Ru3 Ge3 135.58(3) . . ?
C32 Ru3 Ru1 138.4(2) . . ?
C31 Ru3 Ru1 121.8(2) . . ?
C4 Ru3 Ru1 50.12(16) . . ?
C1 Ru3 Ru1 81.15(16) . . ?
Ge2 Ru3 Ru1 56.82(2) . . ?
Ge3 Ru3 Ru1 91.54(2) . . ?
C32 Ru3 Ru2 91.6(2) . . ?
C31 Ru3 Ru2 176.1(2) . . ?
C4 Ru3 Ru2 84.43(16) . . ?
C1 Ru3 Ru2 82.63(16) . . ?
Ge2 Ru3 Ru2 85.62(2) . . ?
Ge3 Ru3 Ru2 50.19(2) . . ?
Ru1 Ru3 Ru2 60.183(17) . . ?
C43 Ge1 C49 103.9(3) . . ?
C43 Ge1 Ir1 119.2(2) . . ?
C49 Ge1 Ir1 122.4(2) . . ?
C43 Ge1 Ru1 120.8(2) . . ?
C49 Ge1 Ru1 119.2(2) . . ?
Ir1 Ge1 Ru1 69.55(2) . . ?
C55 Ge2 C61 103.3(3) . . ?
C55 Ge2 Ru3 118.8(2) . . ?
C61 Ge2 Ru3 120.4(2) . . ?
C55 Ge2 Ru1 118.4(2) . . ?
C61 Ge2 Ru1 124.9(2) . . ?
Ru3 Ge2 Ru1 69.47(2) . . ?
C67 Ge3 C1 114.0(3) . . ?
C67 Ge3 Ru2 137.8(2) . . ?
C1 Ge3 Ru2 108.10(19) . . ?
C67 Ge3 Ru3 132.4(2) . . ?
C1 Ge3 Ru3 58.89(19) . . ?
Ru2 Ge3 Ru3 73.15(3) . . ?
C67 Ge3 Ir1 129.9(2) . . ?
C1 Ge3 Ir1 58.24(19) . . ?
Ru2 Ge3 Ir1 71.72(3) . . ?
Ru3 Ge3 Ir1 88.84(2) . . ?
C4 C1 C2 118.9(6) . . ?
C4 C1 Ge3 119.4(4) . . ?
C2 C1 Ge3 121.7(5) . . ?
C4 C1 Ru3 69.3(4) . . ?
C2 C1 Ru3 128.9(5) . . ?
Ge3 C1 Ru3 74.6(2) . . ?
C4 C1 Ir1 68.6(4) . . ?
C2 C1 Ir1 125.3(5) . . ?
Ge3 C1 Ir1 76.2(2) . . ?
Ru3 C1 Ir1 105.1(2) . . ?
O1 C2 O2 124.6(7) . . ?
O1 C2 C1 124.7(7) . . ?
O2 C2 C1 110.7(6) . . ?
C1 C4 C5 113.5(5) . . ?
C1 C4 Ru1 132.1(4) . . ?
C5 C4 Ru1 114.3(4) . . ?
C1 C4 Ir1 74.4(4) . . ?
C5 C4 Ir1 127.3(5) . . ?
Ru1 C4 Ir1 79.3(2) . . ?
C1 C4 Ru3 73.6(4) . . ?
C5 C4 Ru3 122.8(5) . . ?
Ru1 C4 Ru3 78.8(2) . . ?
Ir1 C4 Ru3 109.7(3) . . ?
O3 C5 O4 124.4(7) . . ?
O3 C5 C4 123.8(7) . . ?
O4 C5 C4 111.7(6) . . ?
O11 C11 Ru1 177.9(7) . . ?
O12 C12 Ru1 173.5(7) . . ?
O21 C21 Ru2 169.5(7) . . ?
O22 C22 Ru2 178.1(10) . . ?
O23 C23 Ru2 174.9(9) . . ?
O31 C31 Ru3 174.8(7) . . ?
O32 C32 Ru3 178.9(7) . . ?
O41 C41 Ir1 176.3(8) . . ?
O42 C42 Ir1 178.4(8) . . ?
C48 C43 C44 116.7(7) . . ?
C48 C43 Ge1 122.2(6) . . ?
C44 C43 Ge1 120.9(6) . . ?
C43 C44 C45 121.4(8) . . ?
C46 C45 C44 120.6(9) . . ?
C45 C46 C47 120.7(9) . . ?
C46 C47 C48 119.0(9) . . ?
C43 C48 C47 121.6(9) . . ?
C54 C49 C50 119.0(8) . . ?
C54 C49 Ge1 119.6(7) . . ?
C50 C49 Ge1 121.4(6) . . ?
C49 C50 C51 120.0(9) . . ?
C52 C51 C50 120.3(10) . . ?
C51 C52 C53 120.8(9) . . ?
C52 C53 C54 119.3(10) . . ?
C49 C54 C53 120.3(9) . . ?
C60 C55 C56 115.5(7) . . ?
C60 C55 Ge2 122.9(6) . . ?
C56 C55 Ge2 121.5(6) . . ?
C57 C56 C55 122.2(8) . . ?
C56 C57 C58 118.5(9) . . ?
C57 C58 C59 120.9(9) . . ?
C60 C59 C58 118.6(9) . . ?
C59 C60 C55 124.4(9) . . ?
C62 C61 C66 116.6(7) . . ?
C62 C61 Ge2 126.8(6) . . ?
C66 C61 Ge2 116.6(6) . . ?
C61 C62 C63 121.8(9) . . ?
C64 C63 C62 120.0(9) . . ?
C63 C64 C65 120.6(9) . . ?
C64 C65 C66 118.7(10) . . ?
C65 C66 C61 122.3(9) . . ?
C68 C67 C72 118.5(7) . . ?
C68 C67 Ge3 118.7(6) . . ?
C72 C67 Ge3 122.8(6) . . ?
C67 C68 C69 120.6(8) . . ?
C70 C69 C68 120.9(9) . . ?
C69 C70 C71 119.8(9) . . ?
C70 C71 C72 121.0(9) . . ?
C71 C72 C67 119.2(8) . . ?
Cl2S C1S Cl1S 112.5(7) . . ?
Cl3S C2S Cl4S 102.8 . . ?
C2 O2 C3 116.5(6) . . ?
C5 O4 C6 116.5(6) . . ?
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 C42 1.868(9) . ?
Ir1 C41 1.905(8) . ?
Ir1 C4 2.242(6) . ?
Ir1 C1 2.318(6) . ?
Ir1 Ge1 2.4384(8) . ?
Ir1 Ge3 2.6475(8) . ?
Ir1 Ru1 2.8428(7) . ?
Ir1 Ru2 2.9543(7) . ?
Ru1 C11 1.872(8) . ?
Ru1 C12 1.876(8) . ?
Ru1 C4 2.214(6) . ?
Ru1 Ge2 2.5294(10) . ?
Ru1 Ge1 2.5434(10) . ?
Ru1 Ru3 2.8302(7) . ?
Ru1 Ru2 2.9094(8) . ?
Ru2 C22 1.880(10) . ?
Ru2 C23 1.884(10) . ?
Ru2 C21 1.928(9) . ?
Ru2 Ge3 2.3820(9) . ?
Ru2 Ru3 2.9677(7) . ?
Ru3 C32 1.867(8) . ?
Ru3 C31 1.896(8) . ?
Ru3 C4 2.243(6) . ?
Ru3 C1 2.300(6) . ?
Ru3 Ge2 2.4356(8) . ?
Ru3 Ge3 2.5906(9) . ?
Ge1 C43 1.948(7) . ?
Ge1 C49 1.969(7) . ?
Ge2 C55 1.939(7) . ?
Ge2 C61 1.963(7) . ?
Ge3 C67 1.921(7) . ?
Ge3 C1 1.947(6) . ?
C1 C4 1.448(9) . ?
C1 C2 1.508(9) . ?
C2 O1 1.187(8) . ?
C2 O2 1.316(9) . ?
C3 O2 1.443(9) . ?
C4 C5 1.516(9) . ?
C5 O3 1.181(8) . ?
C5 O4 1.321(8) . ?
C6 O4 1.459(8) . ?
C11 O11 1.139(8) . ?
C12 O12 1.138(8) . ?
C21 O21 1.143(9) . ?
C22 O22 1.137(10) . ?
C23 O23 1.138(10) . ?
C31 O31 1.130(9) . ?
C32 O32 1.144(8) . ?
C41 O41 1.125(9) . ?
C42 O42 1.145(9) . ?
C43 C48 1.387(11) . ?
C43 C44 1.388(10) . ?
C44 C45 1.395(11) . ?
C45 C46 1.337(13) . ?
C46 C47 1.372(14) . ?
C47 C48 1.408(12) . ?
C49 C54 1.384(11) . ?
C49 C50 1.391(11) . ?
C50 C51 1.403(11) . ?
C51 C52 1.350(14) . ?
C52 C53 1.385(15) . ?
C53 C54 1.401(12) . ?
C55 C60 1.372(10) . ?
C55 C56 1.415(10) . ?
C56 C57 1.375(11) . ?
C57 C58 1.378(13) . ?
C58 C59 1.386(14) . ?
C59 C60 1.348(12) . ?
C61 C62 1.357(10) . ?
C61 C66 1.393(11) . ?
C62 C63 1.403(12) . ?
C63 C64 1.338(14) . ?
C64 C65 1.373(14) . ?
C65 C66 1.383(12) . ?
C67 C68 1.368(10) . ?
C67 C72 1.395(10) . ?
C68 C69 1.377(11) . ?
C69 C70 1.341(13) . ?
C70 C71 1.354(13) . ?
C71 C72 1.383(11) . ?
C1S Cl2S 1.705(11) . ?
C1S Cl1S 1.722(12) . ?
C2S Cl3S 1.6902 . ?
C2S Cl4S 1.7458 . ?
