# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2256428'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM:  Check Calcd Resid. Dens.
RESPONSE: These residual electron densities are
located close to heavy atoms, in positions not realistic
for any real atom. They are likely to be due to
unaccounted absorption effects. 
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 Ir N O12 Ru3'
_chemical_formula_weight         963.79

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   12.4547(5)
_cell_length_b                   12.4059(5)
_cell_length_c                   17.6397(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2725.54(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.327
_cell_measurement_theta_max      29.632

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.556
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0071
_exptl_absorpt_correction_T_max  0.0314
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1560 (selected reflections only, before parameter refinement)
 R(int) = 0.0637 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33068
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2622
_reflns_number_gt                2504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+47.6044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2622
_refine_ls_number_parameters     223
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ir1 Ir 0.17580(6) 0.39593(6) 0.2500 0.0429(3) Uani 1 2 d S T P . .
Ru1 Ru 0.24428(8) 0.21940(8) 0.17177(6) 0.0416(3) Uani 1 1 d D U . . .
H1 H 0.357(9) 0.277(9) 0.187(7) 0.050 Uiso 1 1 d D U . . .
Ru2 Ru 0.39411(12) 0.36231(12) 0.2500 0.0425(4) Uani 1 2 d DS T P . .
C1 C 0.1814(16) 0.5445(17) 0.2500 0.055(5) Uani 1 2 d S T P . .
C2 C 0.0213(15) 0.3831(15) 0.2500 0.051(5) Uani 1 2 d S T P . .
C3 C 0.1903(13) 0.3634(14) 0.1306(9) 0.056(3) Uani 1 1 d . U . . .
C4 C 0.1138(14) 0.1491(14) 0.1543(10) 0.062(4) Uani 1 1 d . . . . .
C5 C 0.3099(15) 0.1597(16) 0.0830(10) 0.070(5) Uani 1 1 d . . . . .
C6 C 0.293(2) 0.0987(17) 0.2500 0.058(6) Uani 1 2 d S T P . .
C7 C 0.5415(19) 0.300(2) 0.2500 0.068(6) Uani 1 2 d S T P . .
C8 C 0.4098(13) 0.4668(14) 0.3276(10) 0.063(4) Uani 1 1 d . . . . .
O1 O 0.1820(12) 0.6383(12) 0.2500 0.071(5) Uani 1 2 d S T P . .
O2 O -0.0676(15) 0.3776(18) 0.2500 0.104(8) Uani 1 2 d S T P . .
O3 O 0.1697(12) 0.4135(11) 0.0746(7) 0.082(4) Uani 1 1 d . . . . .
O4 O 0.0339(12) 0.1093(11) 0.1433(8) 0.081(4) Uani 1 1 d . . . . .
O5 O 0.3504(14) 0.1211(15) 0.0342(8) 0.105(6) Uani 1 1 d . . . . .
O6 O 0.3300(14) 0.0109(14) 0.2500 0.070(5) Uani 1 2 d S T P . .
O7 O 0.6214(16) 0.2699(18) 0.2500 0.087(6) Uani 1 2 d S T P . .
O8 O 0.4230(11) 0.5304(11) 0.3740(9) 0.089(4) Uani 1 1 d . . . . .
N1 N 0.2305(15) 0.7500 0.5000 0.066(4) Uani 1 2 d DS TU P . .
C101 C 0.176(3) 0.8553(19) 0.5131(16) 0.074(4) Uani 0.615(17) 1 d D U P A 1
H10A H 0.2299 0.9077 0.5317 0.089 Uiso 0.615(17) 1 calc R U P A 1
H10B H 0.1216 0.8459 0.5534 0.089 Uiso 0.615(17) 1 calc R U P A 1
C102 C 0.122(3) 0.902(3) 0.4433(18) 0.088(6) Uani 0.615(17) 1 d D U P A 1
H10C H 0.0879 0.9711 0.4565 0.132 Uiso 0.615(17) 1 calc R U P A 1
H10D H 0.1751 0.9139 0.4034 0.132 Uiso 0.615(17) 1 calc R U P A 1
H10E H 0.0666 0.8520 0.4251 0.132 Uiso 0.615(17) 1 calc R U P A 1
C103 C 0.300(2) 0.775(3) 0.4328(14) 0.076(4) Uani 0.615(17) 1 d D U P A 1
H10F H 0.2578 0.8185 0.3966 0.091 Uiso 0.615(17) 1 calc R U P A 1
H10G H 0.3182 0.7060 0.4073 0.091 Uiso 0.615(17) 1 calc R U P A 1
C104 C 0.407(2) 0.836(3) 0.4519(19) 0.085(6) Uani 0.615(17) 1 d D U P A 1
H10H H 0.4471 0.8489 0.4051 0.127 Uiso 0.615(17) 1 calc R U P A 1
H10I H 0.3895 0.9052 0.4759 0.127 Uiso 0.615(17) 1 calc R U P A 1
H10J H 0.4501 0.7925 0.4867 0.127 Uiso 0.615(17) 1 calc R U P A 1
C111 C 0.142(2) 0.817(4) 0.530(2) 0.073(5) Uani 0.385(17) 1 d D U P A 2
H11A H 0.1717 0.8889 0.5433 0.087 Uiso 0.385(17) 1 calc R U P A 2
H11B H 0.1164 0.7841 0.5780 0.087 Uiso 0.385(17) 1 calc R U P A 2
C112 C 0.043(3) 0.836(4) 0.479(3) 0.074(7) Uani 0.385(17) 1 d D U P A 2
H11C H -0.0088 0.8812 0.5058 0.111 Uiso 0.385(17) 1 calc R U P A 2
H11D H 0.0658 0.8713 0.4323 0.111 Uiso 0.385(17) 1 calc R U P A 2
H11E H 0.0103 0.7661 0.4671 0.111 Uiso 0.385(17) 1 calc R U P A 2
C113 C 0.307(3) 0.840(3) 0.516(2) 0.077(4) Uani 0.385(17) 1 d D U P A 2
H11F H 0.3708 0.8115 0.5429 0.092 Uiso 0.385(17) 1 calc R U P A 2
H11G H 0.2722 0.8944 0.5484 0.092 Uiso 0.385(17) 1 calc R U P A 2
C114 C 0.342(5) 0.892(4) 0.440(3) 0.083(7) Uani 0.385(17) 1 d D U P A 2
H11H H 0.3926 0.9507 0.4508 0.125 Uiso 0.385(17) 1 calc R U P A 2
H11I H 0.3775 0.8375 0.4086 0.125 Uiso 0.385(17) 1 calc R U P A 2
H11J H 0.2792 0.9202 0.4140 0.125 Uiso 0.385(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.84(2) . ?
Ir1 C2 1.931(19) . ?
Ir1 C3 2.151(16) . ?
Ir1 C3 2.151(16) 6_556 ?
Ir1 Ru1 2.7254(12) 6_556 ?
Ir1 Ru1 2.7255(12) . ?
Ir1 Ru2 2.7508(16) . ?
Ru1 C4 1.870(18) . ?
Ru1 C5 1.914(16) . ?
Ru1 C3 2.042(17) . ?
Ru1 C6 2.127(16) . ?
Ru1 Ru1 2.760(2) 6_556 ?
Ru1 Ru2 2.9206(17) . ?
Ru1 H1 1.60(6) . ?
Ru2 C8 1.895(17) 6_556 ?
Ru2 C8 1.895(17) . ?
Ru2 C7 1.99(2) . ?
Ru2 Ru1 2.9206(17) 6_556 ?
Ru2 H1 1.60(6) . ?
C1 O1 1.16(3) . ?
C2 O2 1.11(3) . ?
C3 O3 1.20(2) . ?
C4 O4 1.13(2) . ?
C5 O5 1.11(2) . ?
C6 O6 1.18(3) . ?
C6 Ru1 2.127(16) 6_556 ?
C7 O7 1.06(3) . ?
C8 O8 1.15(2) . ?
N1 C111 1.486(19) . ?
N1 C111 1.486(19) 4_566 ?
N1 C101 1.489(18) 4_566 ?
N1 C101 1.489(18) . ?
N1 C113 1.493(19) 4_566 ?
N1 C113 1.493(19) . ?
N1 C103 1.497(18) . ?
N1 C103 1.497(17) 4_566 ?
C101 C102 1.521(19) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.571(19) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C111 C112 1.54(2) . ?
C111 C111 1.98(7) 4_566 ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.54(2) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?

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
C1 Ir1 C2 96.9(8) . . ?
C1 Ir1 C3 100.6(5) . . ?
C2 Ir1 C3 93.9(4) . . ?
C1 Ir1 C3 100.6(5) . 6_556 ?
C2 Ir1 C3 93.9(4) . 6_556 ?
C3 Ir1 C3 156.3(9) . 6_556 ?
C1 Ir1 Ru1 142.3(4) . 6_556 ?
C2 Ir1 Ru1 104.2(5) . 6_556 ?
C3 Ir1 Ru1 108.6(5) . 6_556 ?
C3 Ir1 Ru1 47.7(5) 6_556 6_556 ?
C1 Ir1 Ru1 142.3(4) . . ?
C2 Ir1 Ru1 104.2(5) . . ?
C3 Ir1 Ru1 47.7(5) . . ?
C3 Ir1 Ru1 108.6(5) 6_556 . ?
Ru1 Ir1 Ru1 60.83(5) 6_556 . ?
C1 Ir1 Ru2 96.6(6) . . ?
C2 Ir1 Ru2 166.5(5) . . ?
C3 Ir1 Ru2 83.6(4) . . ?
C3 Ir1 Ru2 83.6(4) 6_556 . ?
Ru1 Ir1 Ru2 64.46(4) 6_556 . ?
Ru1 Ir1 Ru2 64.46(4) . . ?
C4 Ru1 C5 93.2(8) . . ?
C4 Ru1 C3 93.7(7) . . ?
C5 Ru1 C3 100.8(7) . . ?
C4 Ru1 C6 91.7(9) . . ?
C5 Ru1 C6 97.8(7) . . ?
C3 Ru1 C6 160.3(6) . . ?
C4 Ru1 Ir1 100.8(5) . . ?
C5 Ru1 Ir1 149.1(6) . . ?
C3 Ru1 Ir1 51.2(5) . . ?
C6 Ru1 Ir1 109.1(4) . . ?
C4 Ru1 Ru1 99.5(5) . 6_556 ?
C5 Ru1 Ru1 144.8(5) . 6_556 ?
C3 Ru1 Ru1 110.8(5) . 6_556 ?
C6 Ru1 Ru1 49.5(4) . 6_556 ?
Ir1 Ru1 Ru1 59.58(2) . 6_556 ?
C4 Ru1 Ru2 156.4(5) . . ?
C5 Ru1 Ru2 110.4(6) . . ?
C3 Ru1 Ru2 81.2(5) . . ?
C6 Ru1 Ru2 86.4(6) . . ?
Ir1 Ru1 Ru2 58.19(4) . . ?
Ru1 Ru1 Ru2 61.81(3) 6_556 . ?
C4 Ru1 H1 179(5) . . ?
C5 Ru1 H1 86(5) . . ?
C3 Ru1 H1 87(5) . . ?
C6 Ru1 H1 88(5) . . ?
Ir1 Ru1 H1 80(5) . . ?
Ru1 Ru1 H1 81(5) 6_556 . ?
Ru2 Ru1 H1 24(5) . . ?
C8 Ru2 C8 92.5(11) 6_556 . ?
C8 Ru2 C7 99.7(7) 6_556 . ?
C8 Ru2 C7 99.7(7) . . ?
C8 Ru2 Ir1 89.9(5) 6_556 . ?
C8 Ru2 Ir1 89.9(5) . . ?
C7 Ru2 Ir1 166.0(8) . . ?
C8 Ru2 Ru1 145.3(5) 6_556 6_556 ?
C8 Ru2 Ru1 98.1(6) . 6_556 ?
C7 Ru2 Ru1 110.8(7) . 6_556 ?
Ir1 Ru2 Ru1 57.35(4) . 6_556 ?
C8 Ru2 Ru1 98.1(6) 6_556 . ?
C8 Ru2 Ru1 145.3(5) . . ?
C7 Ru2 Ru1 110.8(7) . . ?
Ir1 Ru2 Ru1 57.35(4) . . ?
Ru1 Ru2 Ru1 56.39(5) 6_556 . ?
C8 Ru2 H1 89(5) 6_556 . ?
C8 Ru2 H1 169(5) . . ?
C7 Ru2 H1 91(5) . . ?
Ir1 Ru2 H1 79(5) . . ?
Ru1 Ru2 H1 75(5) 6_556 . ?
Ru1 Ru2 H1 24(5) . . ?
O1 C1 Ir1 178.2(18) . . ?
O2 C2 Ir1 178.7(19) . . ?
O3 C3 Ru1 145.0(14) . . ?
O3 C3 Ir1 133.9(13) . . ?
Ru1 C3 Ir1 81.0(6) . . ?
O4 C4 Ru1 178.1(16) . . ?
O5 C5 Ru1 176.1(16) . . ?
O6 C6 Ru1 139.5(4) . 6_556 ?
O6 C6 Ru1 139.5(4) . . ?
Ru1 C6 Ru1 80.9(7) 6_556 . ?
O7 C7 Ru2 178(3) . . ?
O8 C8 Ru2 177.7(16) . . ?
C111 N1 C111 84(3) . 4_566 ?
C101 N1 C101 126(3) 4_566 . ?
C111 N1 C113 164(3) . 4_566 ?
C111 N1 C113 89.4(14) 4_566 4_566 ?
C111 N1 C113 89.4(14) . . ?
C111 N1 C113 164(3) 4_566 . ?
C113 N1 C113 100(4) 4_566 . ?
C101 N1 C103 108.6(16) 4_566 . ?
C101 N1 C103 101.9(19) . . ?
C101 N1 C103 101.9(19) 4_566 4_566 ?
C101 N1 C103 108.6(16) . 4_566 ?
C103 N1 C103 110(3) . 4_566 ?
N1 C101 C102 114(2) . . ?
N1 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N1 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 115(2) . . ?
N1 C103 H10F 108.6 . . ?
C104 C103 H10F 108.6 . . ?
N1 C103 H10G 108.6 . . ?
C104 C103 H10G 108.6 . . ?
H10F C103 H10G 107.6 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C111 C112 118(3) . . ?
N1 C111 C111 48.1(16) . 4_566 ?
C112 C111 C111 79(3) . 4_566 ?
N1 C111 H11A 107.9 . . ?
C112 C111 H11A 107.9 . . ?
C111 C111 H11A 151.8 4_566 . ?
N1 C111 H11B 107.9 . . ?
C112 C111 H11B 107.9 . . ?
C111 C111 H11B 96.0 4_566 . ?
H11A C111 H11B 107.2 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 109(3) . . ?
N1 C113 H11F 109.8 . . ?
C114 C113 H11F 109.8 . . ?
N1 C113 H11G 109.8 . . ?
C114 C113 H11G 109.8 . . ?
H11F C113 H11G 108.2 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?

_refine_diff_density_max         3.865
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.328

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2256429'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3                   
;
PROBLEM:  Check Calcd Resid. Dens.
RESPONSE: These residual electron densities are
located close to heavy atoms, in positions not realistic
for any real atom. They are likely to be due to
unaccounted absorption effects. 
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H3 Ir O12 Ru3'
_chemical_formula_weight         834.55

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'
Ir Ir -1.4442 7.9887 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2134(5)
_cell_length_b                   9.0794(6)
_cell_length_c                   13.5190(8)
_cell_angle_alpha                82.711(2)
_cell_angle_beta                 80.357(2)
_cell_angle_gamma                68.689(2)
_cell_volume                     923.55(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.414
_cell_measurement_theta_max      61.531

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    9.648
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0764
_exptl_absorpt_correction_T_max  0.1740
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1543 (selected reflections only, before parameter refinement)
 R(int) = 0.0685 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10603
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3267
_reflns_number_gt                3188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+3.4997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3267
_refine_ls_number_parameters     262
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ru1 Ru 0.70448(7) 0.05023(6) 0.26097(4) 0.01824(14) Uani 1 1 d D . . . .
H1 H 0.792(10) 0.080(6) 0.367(4) 0.027 Uiso 1 1 d D U . . .
Ru2 Ru 0.84049(7) 0.25951(6) 0.34014(4) 0.01891(14) Uani 1 1 d D . . . .
H2 H 0.613(3) 0.369(9) 0.381(4) 0.028 Uiso 1 1 d D U . . .
Ru3 Ru 0.48576(7) 0.38263(6) 0.28203(4) 0.01893(15) Uani 1 1 d D . . . .
H3 H 0.494(6) 0.183(2) 0.314(6) 0.028 Uiso 1 1 d D U . . .
Ir1 Ir 0.78162(3) 0.29123(3) 0.14326(2) 0.01962(11) Uani 1 1 d . . . . .
C1 C 0.6541(10) 0.2960(8) 0.0364(5) 0.0234(15) Uani 1 1 d . . . . .
C2 C 0.8082(10) 0.4936(9) 0.1108(5) 0.0270(16) Uani 1 1 d . . . . .
C3 C 1.0102(10) 0.1592(9) 0.0857(5) 0.0231(15) Uani 1 1 d . . . . .
C4 C 0.5904(10) 0.0132(9) 0.1589(5) 0.0245(15) Uani 1 1 d . . . . .
C5 C 0.6215(10) -0.0838(9) 0.3647(5) 0.0246(15) Uani 1 1 d . . . . .
C6 C 0.9244(10) -0.1041(8) 0.2158(5) 0.0221(14) Uani 1 1 d . . . . .
C7 C 1.0818(10) 0.1420(9) 0.3022(6) 0.0248(15) Uani 1 1 d . . . . .
C8 C 0.8532(10) 0.2247(9) 0.4840(6) 0.0278(16) Uani 1 1 d . . . . .
C9 C 0.8779(9) 0.4560(9) 0.3234(5) 0.0225(15) Uani 1 1 d . . . . .
C10 C 0.4696(9) 0.6000(9) 0.2598(5) 0.0226(15) Uani 1 1 d . . . . .
C11 C 0.2997(9) 0.4111(9) 0.3939(5) 0.0231(15) Uani 1 1 d . . . . .
C12 C 0.3335(10) 0.4045(9) 0.1845(6) 0.0250(15) Uani 1 1 d . . . . .
O1 O 0.5792(8) 0.3007(7) -0.0284(4) 0.0322(12) Uani 1 1 d . . . . .
O2 O 0.8282(8) 0.6130(7) 0.0907(4) 0.0341(13) Uani 1 1 d . . . . .
O3 O 1.1388(8) 0.0795(7) 0.0486(4) 0.0369(13) Uani 1 1 d . . . . .
O4 O 0.5193(7) -0.0088(7) 0.1038(4) 0.0336(13) Uani 1 1 d D . . . .
O5 O 0.5640(8) -0.1550(7) 0.4262(4) 0.0361(13) Uani 1 1 d . . . . .
O6 O 1.0558(7) -0.1973(7) 0.1894(5) 0.0351(13) Uani 1 1 d . . . . .
O7 O 1.2271(7) 0.0689(6) 0.2807(4) 0.0328(12) Uani 1 1 d . . . . .
O8 O 0.8654(9) 0.2028(7) 0.5668(4) 0.0388(14) Uani 1 1 d . . . . .
O9 O 0.8996(8) 0.5747(6) 0.3134(4) 0.0302(12) Uani 1 1 d . . . . .
O10 O 0.4629(8) 0.7281(6) 0.2489(4) 0.0306(12) Uani 1 1 d . . . . .
O11 O 0.1902(8) 0.4259(7) 0.4581(4) 0.0359(13) Uani 1 1 d . . . . .
O12 O 0.2391(7) 0.4151(7) 0.1294(4) 0.0324(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru1 C6 1.899(7) . ?
Ru1 C4 1.917(7) . ?
Ru1 C5 1.940(8) . ?
Ru1 Ir1 2.7401(6) . ?
Ru1 Ru2 2.9093(8) . ?
Ru1 Ru3 2.9193(8) . ?
Ru1 H1 1.80(3) . ?
Ru1 H3 1.80(3) . ?
Ru2 C7 1.895(7) . ?
Ru2 C9 1.898(8) . ?
Ru2 C8 1.944(8) . ?
Ru2 Ir1 2.7454(6) . ?
Ru2 Ru3 2.9210(8) . ?
Ru2 H1 1.79(3) . ?
Ru2 H2 1.79(3) . ?
Ru3 C12 1.910(8) . ?
Ru3 C10 1.917(8) . ?
Ru3 C11 1.931(7) . ?
Ru3 Ir1 2.7414(6) . ?
Ru3 H2 1.79(3) . ?
Ru3 H3 1.79(3) . ?
Ir1 C1 1.908(7) . ?
Ir1 C2 1.916(8) . ?
Ir1 C3 1.918(7) . ?
C1 O1 1.140(9) . ?
C2 O2 1.147(10) . ?
C3 O3 1.119(9) . ?
C4 O4 1.097(9) . ?
C5 O5 1.134(9) . ?
C6 O6 1.137(9) . ?
C7 O7 1.143(9) . ?
C8 O8 1.127(10) . ?
C9 O9 1.143(9) . ?
C10 O10 1.136(9) . ?
C11 O11 1.122(9) . ?
C12 O12 1.134(9) . ?

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
C6 Ru1 C4 92.7(3) . . ?
C6 Ru1 C5 97.7(3) . . ?
C4 Ru1 C5 94.6(3) . . ?
C6 Ru1 Ir1 93.0(2) . . ?
C4 Ru1 Ir1 91.8(2) . . ?
C5 Ru1 Ir1 167.2(2) . . ?
C6 Ru1 Ru2 97.8(2) . . ?
C4 Ru1 Ru2 148.4(2) . . ?
C5 Ru1 Ru2 113.2(2) . . ?
Ir1 Ru1 Ru2 58.059(16) . . ?
C6 Ru1 Ru3 149.3(2) . . ?
C4 Ru1 Ru3 97.2(2) . . ?
C5 Ru1 Ru3 110.3(2) . . ?
Ir1 Ru1 Ru3 57.843(16) . . ?
Ru2 Ru1 Ru3 60.154(19) . . ?
C6 Ru1 H1 91(3) . . ?
C4 Ru1 H1 173(2) . . ?
C5 Ru1 H1 79.5(16) . . ?
Ir1 Ru1 H1 93.4(14) . . ?
Ru2 Ru1 H1 35.8(14) . . ?
Ru3 Ru1 H1 82(2) . . ?
C6 Ru1 H3 174.4(18) . . ?
C4 Ru1 H3 89(3) . . ?
C5 Ru1 H3 76.7(16) . . ?
Ir1 Ru1 H3 92.5(15) . . ?
Ru2 Ru1 H3 84(2) . . ?
Ru3 Ru1 H3 35.6(14) . . ?
H1 Ru1 H3 87(4) . . ?
C7 Ru2 C9 93.2(3) . . ?
C7 Ru2 C8 95.1(3) . . ?
C9 Ru2 C8 96.1(3) . . ?
C7 Ru2 Ir1 90.1(2) . . ?
C9 Ru2 Ir1 90.5(2) . . ?
C8 Ru2 Ir1 171.4(2) . . ?
C7 Ru2 Ru1 95.9(2) . . ?
C9 Ru2 Ru1 147.0(2) . . ?
C8 Ru2 Ru1 114.5(2) . . ?
Ir1 Ru2 Ru1 57.882(16) . . ?
C7 Ru2 Ru3 146.3(2) . . ?
C9 Ru2 Ru3 96.5(2) . . ?
C8 Ru2 Ru3 115.7(2) . . ?
Ir1 Ru2 Ru3 57.768(16) . . ?
Ru1 Ru2 Ru3 60.094(18) . . ?
C7 Ru2 H1 91(3) . . ?
C9 Ru2 H1 175(2) . . ?
C8 Ru2 H1 79.8(15) . . ?
Ir1 Ru2 H1 93.3(14) . . ?
Ru1 Ru2 H1 35.9(14) . . ?
Ru3 Ru2 H1 82(2) . . ?
C7 Ru2 H2 178.0(18) . . ?
C9 Ru2 H2 87(3) . . ?
C8 Ru2 H2 82.9(17) . . ?
Ir1 Ru2 H2 91.9(15) . . ?
Ru1 Ru2 H2 85(2) . . ?
Ru3 Ru2 H2 35.4(14) . . ?
H1 Ru2 H2 89(4) . . ?
C12 Ru3 C10 93.1(3) . . ?
C12 Ru3 C11 93.8(3) . . ?
C10 Ru3 C11 96.8(3) . . ?
C12 Ru3 Ir1 92.5(2) . . ?
C10 Ru3 Ir1 91.4(2) . . ?
C11 Ru3 Ir1 169.3(2) . . ?
C12 Ru3 Ru1 98.3(2) . . ?
C10 Ru3 Ru1 147.4(2) . . ?
C11 Ru3 Ru1 112.7(2) . . ?
Ir1 Ru3 Ru1 57.799(16) . . ?
C12 Ru3 Ru2 149.1(2) . . ?
C10 Ru3 Ru2 96.3(2) . . ?
C11 Ru3 Ru2 114.2(2) . . ?
Ir1 Ru3 Ru2 57.899(16) . . ?
Ru1 Ru3 Ru2 59.753(18) . . ?
C12 Ru3 H2 175.4(14) . . ?
C10 Ru3 H2 86(3) . . ?
C11 Ru3 H2 81.7(17) . . ?
Ir1 Ru3 H2 92.1(15) . . ?
Ru1 Ru3 H2 85(2) . . ?
Ru2 Ru3 H2 35.5(14) . . ?
C12 Ru3 H3 90(3) . . ?
C10 Ru3 H3 175(2) . . ?
C11 Ru3 H3 78.9(16) . . ?
Ir1 Ru3 H3 92.6(15) . . ?
Ru1 Ru3 H3 35.7(14) . . ?
Ru2 Ru3 H3 84(2) . . ?
H2 Ru3 H3 91(4) . . ?
C1 Ir1 C2 98.3(3) . . ?
C1 Ir1 C3 98.0(3) . . ?
C2 Ir1 C3 99.0(3) . . ?
C1 Ir1 Ru1 96.8(2) . . ?
C2 Ir1 Ru1 157.6(2) . . ?
C3 Ir1 Ru1 95.1(2) . . ?
C1 Ir1 Ru3 94.0(2) . . ?
C2 Ir1 Ru3 98.2(2) . . ?
C3 Ir1 Ru3 157.3(2) . . ?
Ru1 Ir1 Ru3 64.359(17) . . ?
C1 Ir1 Ru2 155.4(2) . . ?
C2 Ir1 Ru2 96.5(2) . . ?
C3 Ir1 Ru2 99.0(2) . . ?
Ru1 Ir1 Ru2 64.059(17) . . ?
Ru3 Ir1 Ru2 64.332(17) . . ?
O1 C1 Ir1 178.8(6) . . ?
O2 C2 Ir1 178.4(7) . . ?
O3 C3 Ir1 176.0(7) . . ?
O4 C4 Ru1 176.8(7) . . ?
O5 C5 Ru1 176.0(7) . . ?
O6 C6 Ru1 179.4(7) . . ?
O7 C7 Ru2 178.7(7) . . ?
O8 C8 Ru2 178.1(7) . . ?
O9 C9 Ru2 179.6(7) . . ?
O10 C10 Ru3 177.9(6) . . ?
O11 C11 Ru3 178.7(7) . . ?
O12 C12 Ru3 177.3(7) . . ?

_refine_diff_density_max         3.226
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.323

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2256432'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H41 N2 O12 Rh Ru3'
_chemical_formula_weight         1003.75

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'
N N 0.0061 0.0033 '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'
Rh Rh -1.1178 0.9187 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.966(2)
_cell_length_b                   19.837(4)
_cell_length_c                   15.038(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.344(7)
_cell_angle_gamma                90
_cell_volume                     3568.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.3835
_cell_measurement_theta_max      28.0955

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.758
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1719 (selected reflections only, before parameter refinement)
 R(int) = 0.1034 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36211
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_full        25.200
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6413
_reflns_number_gt                5507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1634P)²+74.3942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6413
_refine_ls_number_parameters     580
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1235
_refine_ls_wR_factor_ref         0.3323
_refine_ls_wR_factor_gt          0.3154
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Rh1 Rh 0.66655(13) 0.59105(8) 0.25065(19) 0.0471(5) Uani 0.907(3) 1 d D U P A 1
H1 H 0.5118(17) 0.5696(11) 0.2433(13) 0.056 Uiso 1 1 d D U . B 1
Ru1 Ru 0.61164(14) 0.72894(8) 0.25729(19) 0.0455(5) Uani 0.907(3) 1 d D U P A 1
Ru2 Ru 0.47943(19) 0.63466(10) 0.15376(15) 0.0485(6) Uani 0.907(3) 1 d D . P A
1
Ru3 Ru 0.47835(18) 0.62818(9) 0.33884(15) 0.0442(5) Uani 0.907(3) 1 d D . P A 1
Rh11 Rh 0.6661(13) 0.5899(8) 0.3045(16) 0.0471(5) Uani 0.093(3) 1 d D . P A 2
Ru11 Ru 0.6176(15) 0.7270(7) 0.3084(16) 0.0455(5) Uani 0.093(3) 1 d D . P A 2
Ru21 Ru 0.4768(15) 0.6323(9) 0.2070(13) 0.0485(6) Uani 0.093(3) 1 d D . P A 2
Ru31 Ru 0.4775(14) 0.6299(8) 0.3921(14) 0.0442(5) Uani 0.093(3) 1 d D . P A 2
C1 C 0.7671(17) 0.6686(9) 0.255(3) 0.078(8) Uani 1 1 d . . . A 1
C2 C 0.7622(15) 0.5164(9) 0.2533(19) 0.052(4) Uani 1 1 d . . . A 1
C3 C 0.6377(19) 0.6071(12) 0.1111(16) 0.049(5) Uani 1 1 d . . . A 1
C4 C 0.446(2) 0.7033(12) 0.071(2) 0.061(7) Uani 1 1 d . . . A 1
C5 C 0.397(3) 0.5692(14) 0.091(2) 0.076(8) Uani 1 1 d . . . A 1
C6 C 0.3530(17) 0.6550(9) 0.243(2) 0.061(6) Uani 1 1 d . . . A 1
C7 C 0.394(2) 0.5593(13) 0.389(2) 0.069(8) Uani 1 1 d . . . A 1
C8 C 0.440(2) 0.6901(12) 0.4274(17) 0.059(6) Uani 1 1 d . . . A 1
C9 C 0.637(3) 0.6020(11) 0.3915(18) 0.059(6) Uani 1 1 d . U . A 1
C10 C 0.4761(17) 0.7777(10) 0.2632(17) 0.054(5) Uani 1 1 d . . . A 1
C11 C 0.665(2) 0.7770(11) 0.1564(19) 0.059(6) Uani 1 1 d . . . A 1
C12 C 0.671(3) 0.7729(13) 0.360(2) 0.067(6) Uani 1 1 d . U . A 1
O1 O 0.8639(14) 0.6796(9) 0.257(2) 0.090(5) Uani 1 1 d . U . A 1
O2 O 0.8187(13) 0.4710(8) 0.2477(18) 0.079(5) Uani 1 1 d . . . A 1
O3 O 0.689(2) 0.6044(10) 0.0496(14) 0.076(6) Uani 1 1 d . . . A 1
O4 O 0.4262(17) 0.7450(10) 0.0220(13) 0.071(5) Uani 1 1 d . . . A 1
O5 O 0.346(3) 0.5287(13) 0.0551(15) 0.114(10) Uani 1 1 d . . . A 1
O6 O 0.2563(11) 0.6688(8) 0.2401(15) 0.065(4) Uani 1 1 d . . . A 1
O7 O 0.344(2) 0.5171(11) 0.4172(16) 0.089(6) Uani 1 1 d . . . A 1
O8 O 0.415(2) 0.7272(10) 0.4804(13) 0.077(6) Uani 1 1 d . . . A 1
O9 O 0.6876(19) 0.5963(9) 0.4574(13) 0.070(5) Uani 1 1 d . U . A 1
O10 O 0.4012(14) 0.8118(8) 0.2699(15) 0.077(6) Uani 1 1 d . . . A 1
O11 O 0.693(2) 0.8072(10) 0.1019(16) 0.087(7) Uani 1 1 d . . . A 1
O12 O 0.707(2) 0.8003(13) 0.4189(18) 0.106(8) Uani 1 1 d . U . A 1
N1 N 0.4584(12) 0.3476(7) 0.2499(15) 0.059(3) Uani 1 1 d D U . . .
C101 C 0.459(4) 0.4104(15) 0.199(3) 0.059(4) Uani 0.53(2) 1 d D U P C 1
H10A H 0.4636 0.4488 0.2409 0.071 Uiso 0.53(2) 1 calc R U P C 1
H10B H 0.3866 0.4143 0.1655 0.071 Uiso 0.53(2) 1 calc R U P C 1
C102 C 0.554(4) 0.416(2) 0.133(3) 0.059(7) Uani 0.53(2) 1 d D U P C 1
H10C H 0.5485 0.4591 0.1020 0.088 Uiso 0.53(2) 1 calc R U P C 1
H10D H 0.6256 0.4134 0.1660 0.088 Uiso 0.53(2) 1 calc R U P C 1
H10E H 0.5485 0.3789 0.0905 0.088 Uiso 0.53(2) 1 calc R U P C 1
C103 C 0.452(4) 0.2850(16) 0.198(3) 0.060(4) Uani 0.53(2) 1 d D U P C 1
H10F H 0.4359 0.2472 0.2382 0.072 Uiso 0.53(2) 1 calc R U P C 1
H10G H 0.5268 0.2764 0.1723 0.072 Uiso 0.53(2) 1 calc R U P C 1
C104 C 0.365(4) 0.285(3) 0.122(4) 0.061(7) Uani 0.53(2) 1 d D U P C 1
H10H H 0.3673 0.2414 0.0906 0.091 Uiso 0.53(2) 1 calc R U P C 1
H10I H 0.2909 0.2919 0.1457 0.091 Uiso 0.53(2) 1 calc R U P C 1
H10J H 0.3820 0.3212 0.0797 0.091 Uiso 0.53(2) 1 calc R U P C 1
C105 C 0.362(3) 0.351(2) 0.309(3) 0.060(4) Uani 0.53(2) 1 d D U P C 1
H10K H 0.2921 0.3561 0.2732 0.073 Uiso 0.53(2) 1 calc R U P C 1
H10L H 0.3695 0.3915 0.3482 0.073 Uiso 0.53(2) 1 calc R U P C 1
C106 C 0.358(6) 0.287(2) 0.366(4) 0.060(7) Uani 0.53(2) 1 d D U P C 1
H10M H 0.2937 0.2894 0.4053 0.090 Uiso 0.53(2) 1 calc R U P C 1
H10N H 0.3496 0.2477 0.3268 0.090 Uiso 0.53(2) 1 calc R U P C 1
H10O H 0.4269 0.2830 0.4016 0.090 Uiso 0.53(2) 1 calc R U P C 1
C107 C 0.564(3) 0.346(2) 0.302(3) 0.059(4) Uani 0.53(2) 1 d D U P C 1
H10P H 0.6266 0.3482 0.2603 0.071 Uiso 0.53(2) 1 calc R U P C 1
H10Q H 0.5691 0.3023 0.3334 0.071 Uiso 0.53(2) 1 calc R U P C 1
C108 C 0.581(5) 0.402(2) 0.371(3) 0.059(7) Uani 0.53(2) 1 d D U P C 1
H10R H 0.6537 0.3963 0.4017 0.088 Uiso 0.53(2) 1 calc R U P C 1
H10S H 0.5792 0.4461 0.3412 0.088 Uiso 0.53(2) 1 calc R U P C 1
H10T H 0.5214 0.4001 0.4146 0.088 Uiso 0.53(2) 1 calc R U P C 1
C111 C 0.560(3) 0.341(2) 0.195(3) 0.059(4) Uani 0.47(2) 1 d D U P C 2
H11A H 0.5546 0.2976 0.1639 0.071 Uiso 0.47(2) 1 calc R U P C 2
H11B H 0.6247 0.3385 0.2369 0.071 Uiso 0.47(2) 1 calc R U P C 2
C112 C 0.588(5) 0.394(2) 0.125(4) 0.060(7) Uani 0.47(2) 1 d D U P C 2
H11C H 0.6578 0.3817 0.0964 0.090 Uiso 0.47(2) 1 calc R U P C 2
H11D H 0.5276 0.3972 0.0808 0.090 Uiso 0.47(2) 1 calc R U P C 2
H11E H 0.5983 0.4384 0.1544 0.090 Uiso 0.47(2) 1 calc R U P C 2
C113 C 0.361(3) 0.353(2) 0.188(3) 0.059(4) Uani 0.47(2) 1 d D U P C 2
H11F H 0.3722 0.3935 0.1508 0.071 Uiso 0.47(2) 1 calc R U P C 2
H11G H 0.2944 0.3613 0.2240 0.071 Uiso 0.47(2) 1 calc R U P C 2
C114 C 0.334(5) 0.294(3) 0.126(4) 0.059(7) Uani 0.47(2) 1 d D U P C 2
H11H H 0.2682 0.3053 0.0890 0.089 Uiso 0.47(2) 1 calc R U P C 2
H11I H 0.3980 0.2863 0.0872 0.089 Uiso 0.47(2) 1 calc R U P C 2
H11J H 0.3199 0.2538 0.1608 0.089 Uiso 0.47(2) 1 calc R U P C 2
C115 C 0.451(5) 0.2895(18) 0.311(3) 0.060(4) Uani 0.47(2) 1 d D U P C 2
H11K H 0.5235 0.2831 0.3426 0.072 Uiso 0.47(2) 1 calc R U P C 2
H11L H 0.4342 0.2482 0.2764 0.072 Uiso 0.47(2) 1 calc R U P C 2
C116 C 0.359(6) 0.300(3) 0.380(5) 0.061(7) Uani 0.47(2) 1 d D U P C 2
H11M H 0.3567 0.2604 0.4191 0.092 Uiso 0.47(2) 1 calc R U P C 2
H11N H 0.3760 0.3401 0.4153 0.092 Uiso 0.47(2) 1 calc R U P C 2
H11O H 0.2868 0.3052 0.3491 0.092 Uiso 0.47(2) 1 calc R U P C 2
C117 C 0.460(4) 0.4100(18) 0.303(3) 0.060(4) Uani 0.47(2) 1 d D U P C 2
H11P H 0.3875 0.4132 0.3329 0.072 Uiso 0.47(2) 1 calc R U P C 2
H11Q H 0.4641 0.4483 0.2614 0.072 Uiso 0.47(2) 1 calc R U P C 2
C118 C 0.552(5) 0.421(3) 0.375(4) 0.062(7) Uani 0.47(2) 1 d D U P C 2
H11R H 0.5409 0.4643 0.4038 0.093 Uiso 0.47(2) 1 calc R U P C 2
H11S H 0.5481 0.3846 0.4192 0.093 Uiso 0.47(2) 1 calc R U P C 2
H11T H 0.6252 0.4199 0.3472 0.093 Uiso 0.47(2) 1 calc R U P C 2
N2 N 1.0000 0.5000 0.5000 0.063(5) Uani 1 2 d DS U P . .
C201 C 0.971(4) 0.547(2) 0.426(3) 0.066(6) Uani 0.5 1 d D U P D -1
H20A H 0.9043 0.5733 0.4442 0.079 Uiso 0.5 1 calc R U P D -1
H20B H 0.9477 0.5197 0.3739 0.079 Uiso 0.5 1 calc R U P D -1
C202 C 1.060(4) 0.597(2) 0.397(4) 0.065(9) Uani 0.5 1 d D U P D -1
H20C H 1.0295 0.6250 0.3480 0.098 Uiso 0.5 1 calc R U P D -1
H20D H 1.0818 0.6262 0.4470 0.098 Uiso 0.5 1 calc R U P D -1
H20E H 1.1253 0.5724 0.3764 0.098 Uiso 0.5 1 calc R U P D -1
C203 C 1.010(4) 0.540(2) 0.582(2) 0.064(6) Uani 0.5 1 d D U P D -1
H20F H 1.0758 0.5694 0.5747 0.077 Uiso 0.5 1 calc R U P D -1
H20G H 1.0309 0.5073 0.6298 0.077 Uiso 0.5 1 calc R U P D -1
C204 C 0.918(5) 0.584(3) 0.619(4) 0.063(11) Uani 0.5 1 d D U P D -1
H20H H 0.9443 0.6052 0.6741 0.095 Uiso 0.5 1 calc R U P D -1
H20I H 0.8974 0.6187 0.5752 0.095 Uiso 0.5 1 calc R U P D -1
H20J H 0.8521 0.5560 0.6308 0.095 Uiso 0.5 1 calc R U P D -1
C205 C 0.895(2) 0.4588(19) 0.498(3) 0.063(6) Uani 0.5 1 d D U P D -1
H20K H 0.8876 0.4379 0.4385 0.076 Uiso 0.5 1 calc R U P D -1
H20L H 0.8314 0.4899 0.5048 0.076 Uiso 0.5 1 calc R U P D -1
C206 C 0.885(4) 0.403(2) 0.567(3) 0.059(9) Uani 0.5 1 d D U P D -1
H20M H 0.8134 0.3800 0.5590 0.089 Uiso 0.5 1 calc R U P D -1
H20N H 0.9462 0.3706 0.5605 0.089 Uiso 0.5 1 calc R U P D -1
H20O H 0.8898 0.4227 0.6271 0.089 Uiso 0.5 1 calc R U P D -1
C207 C 1.098(3) 0.456(2) 0.493(3) 0.065(6) Uani 0.5 1 d D U P D -1
H20P H 1.1009 0.4260 0.5451 0.078 Uiso 0.5 1 calc R U P D -1
H20Q H 1.1658 0.4850 0.4960 0.078 Uiso 0.5 1 calc R U P D -1
C208 C 1.103(5) 0.413(3) 0.409(4) 0.064(11) Uani 0.5 1 d D U P D -1
H20R H 1.1718 0.3863 0.4114 0.096 Uiso 0.5 1 calc R U P D -1
H20S H 1.0382 0.3834 0.4061 0.096 Uiso 0.5 1 calc R U P D -1
H20T H 1.1033 0.4426 0.3569 0.096 Uiso 0.5 1 calc R U P D -1
N3 N 1.0000 0.5000 1.0000 0.113(8) Uani 1 2 d DS U P . .
C301 C 1.100(4) 0.510(4) 1.058(3) 0.111(9) Uani 0.5 1 d D U P E -1
H30A H 1.1311 0.5544 1.0419 0.134 Uiso 0.5 1 calc R U P E -1
H30B H 1.1549 0.4759 1.0401 0.134 Uiso 0.5 1 calc R U P E -1
C302 C 1.099(8) 0.508(4) 1.160(4) 0.109(13) Uani 0.5 1 d D U P E -1
H30C H 1.1753 0.5163 1.1834 0.163 Uiso 0.5 1 calc R U P E -1
H30D H 1.0493 0.5434 1.1817 0.163 Uiso 0.5 1 calc R U P E -1
H30E H 1.0734 0.4641 1.1798 0.163 Uiso 0.5 1 calc R U P E -1
C303 C 0.961(6) 0.4322(15) 1.022(5) 0.112(9) Uani 0.5 1 d D U P E -1
H30F H 0.8861 0.4257 0.9952 0.134 Uiso 0.5 1 calc R U P E -1
H30G H 0.9537 0.4296 1.0877 0.134 Uiso 0.5 1 calc R U P E -1
C304 C 1.035(6) 0.374(3) 0.994(5) 0.099(12) Uani 0.5 1 d D U P E -1
H30H H 1.0019 0.3308 1.0118 0.149 Uiso 0.5 1 calc R U P E -1
H30I H 1.0421 0.3742 0.9287 0.149 Uiso 0.5 1 calc R U P E -1
H30J H 1.1099 0.3781 1.0215 0.149 Uiso 0.5 1 calc R U P E -1
C305 C 1.019(6) 0.513(5) 0.9061(19) 0.115(9) Uani 0.5 1 d D U P E -1
H30K H 1.0526 0.4717 0.8800 0.138 Uiso 0.5 1 calc R U P E -1
H30L H 1.0736 0.5496 0.9011 0.138 Uiso 0.5 1 calc R U P E -1
C306 C 0.914(6) 0.531(5) 0.851(5) 0.118(13) Uani 0.5 1 d D U P E -1
H30M H 0.9340 0.5384 0.7891 0.176 Uiso 0.5 1 calc R U P E -1
H30N H 0.8598 0.4939 0.8540 0.176 Uiso 0.5 1 calc R U P E -1
H30O H 0.8808 0.5720 0.8751 0.176 Uiso 0.5 1 calc R U P E -1
C307 C 0.943(6) 0.551(3) 1.055(5) 0.119(9) Uani 0.5 1 d D U P E -1
H30P H 0.9344 0.5306 1.1147 0.142 Uiso 0.5 1 calc R U P E -1
H30Q H 0.8662 0.5560 1.0292 0.142 Uiso 0.5 1 calc R U P E -1
C308 C 0.991(8) 0.621(4) 1.068(7) 0.126(14) Uani 0.5 1 d D U P E -1
H30R H 0.9421 0.6477 1.1061 0.189 Uiso 0.5 1 calc R U P E -1
H30S H 1.0657 0.6181 1.0963 0.189 Uiso 0.5 1 calc R U P E -1
H30T H 0.9970 0.6437 1.0102 0.189 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rh1 C2 1.872(18) . ?
Rh1 C1 1.953(17) . ?
Rh1 C3 2.14(2) . ?
Rh1 C9 2.17(3) . ?
Rh1 Ru3 2.741(3) . ?
Rh1 Ru2 2.780(3) . ?
Rh1 Ru1 2.816(2) . ?
Rh1 H1 1.90(2) . ?
Ru1 C10 1.892(19) . ?
Ru1 C12 1.90(3) . ?
Ru1 C11 1.91(2) . ?
Ru1 C1 2.21(2) . ?
Ru1 Ru3 2.852(3) . ?
Ru1 Ru2 2.883(3) . ?
Ru2 C5 1.87(3) . ?
Ru2 C4 1.88(3) . ?
Ru2 C3 2.09(2) . ?
Ru2 C6 2.09(2) . ?
Ru2 Ru3 2.787(3) . ?
Ru2 H1 1.90(2) . ?
Ru3 C7 1.87(2) . ?
Ru3 C8 1.88(2) . ?
Ru3 C9 2.10(3) . ?
Ru3 C6 2.12(3) . ?
Ru3 H1 1.90(2) . ?
Rh11 Ru31 2.757(17) . ?
Rh11 Ru11 2.782(16) . ?
Rh11 Ru21 2.798(17) . ?
Ru11 Ru31 2.865(16) . ?
Ru11 Ru21 2.928(17) . ?
Ru21 Ru31 2.784(18) . ?
C1 O1 1.18(3) . ?
C2 O2 1.13(2) . ?
C3 O3 1.12(3) . ?
C4 O4 1.13(3) . ?
C5 O5 1.14(3) . ?
C6 O6 1.19(3) . ?
C7 O7 1.11(3) . ?
C8 O8 1.13(3) . ?
C9 O9 1.16(3) . ?
C10 O10 1.13(2) . ?
C11 O11 1.08(3) . ?
C12 O12 1.11(3) . ?
N1 C101 1.463(19) . ?
N1 C103 1.472(19) . ?
N1 C107 1.473(19) . ?
N1 C117 1.474(19) . ?
N1 C105 1.475(19) . ?
N1 C113 1.476(19) . ?
N1 C115 1.481(19) . ?
N1 C111 1.487(19) . ?
C101 C102 1.53(2) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.53(2) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.54(2) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.53(2) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C111 C112 1.53(2) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.52(2) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C115 C116 1.53(2) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 C118 1.53(2) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
N2 C203 1.464(19) . ?
N2 C207 1.464(19) . ?
N2 C201 1.485(19) . ?
N2 C205 1.494(19) . ?
C201 C202 1.53(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.53(2) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.53(2) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.52(2) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
N3 C305 1.46(2) . ?
N3 C303 1.46(2) . ?
N3 C301 1.48(2) . ?
N3 C307 1.48(2) . ?
C301 C302 1.53(2) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C303 C304 1.53(2) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C304 H30J 0.9800 . ?
C305 C306 1.53(2) . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C306 H30M 0.9800 . ?
C306 H30N 0.9800 . ?
C306 H30O 0.9800 . ?
C307 C308 1.53(2) . ?
C307 H30P 0.9900 . ?
C307 H30Q 0.9900 . ?
C308 H30R 0.9800 . ?
C308 H30S 0.9800 . ?
C308 H30T 0.9800 . ?

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 Rh1 C1 104.3(9) . . ?
C2 Rh1 C3 102.9(11) . . ?
C1 Rh1 C3 90.1(14) . . ?
C2 Rh1 C9 100.0(11) . . ?
C1 Rh1 C9 90.1(15) . . ?
C3 Rh1 C9 156.3(7) . . ?
C2 Rh1 Ru3 135.3(8) . . ?
C1 Rh1 Ru3 106.5(9) . . ?
C3 Rh1 Ru3 108.6(6) . . ?
C9 Rh1 Ru3 49.0(8) . . ?
C2 Rh1 Ru2 137.9(8) . . ?
C1 Rh1 Ru2 105.2(9) . . ?
C3 Rh1 Ru2 48.0(6) . . ?
C9 Rh1 Ru2 109.4(8) . . ?
Ru3 Rh1 Ru2 60.62(6) . . ?
C2 Rh1 Ru1 155.7(6) . . ?
C1 Rh1 Ru1 51.5(6) . . ?
C3 Rh1 Ru1 81.8(6) . . ?
C9 Rh1 Ru1 79.9(5) . . ?
Ru3 Rh1 Ru1 61.75(6) . . ?
Ru2 Rh1 Ru1 62.01(7) . . ?
C2 Rh1 H1 114.8(9) . . ?
C1 Rh1 H1 141.0(9) . . ?
C3 Rh1 H1 80.9(9) . . ?
C9 Rh1 H1 84.0(10) . . ?
Ru3 Rh1 H1 43.8(6) . . ?
Ru2 Rh1 H1 42.9(6) . . ?
Ru1 Rh1 H1 89.5(7) . . ?
C10 Ru1 C12 91.8(12) . . ?
C10 Ru1 C11 95.0(11) . . ?
C12 Ru1 C11 107.0(10) . . ?
C10 Ru1 C1 177.2(11) . . ?
C12 Ru1 C1 87.7(14) . . ?
C11 Ru1 C1 87.8(12) . . ?
C10 Ru1 Rh1 134.3(6) . . ?
C12 Ru1 Rh1 113.0(9) . . ?
C11 Ru1 Rh1 111.9(7) . . ?
C1 Ru1 Rh1 43.7(4) . . ?
C10 Ru1 Ru3 81.3(7) . . ?
C12 Ru1 Ru3 100.0(8) . . ?
C11 Ru1 Ru3 152.9(9) . . ?
C1 Ru1 Ru3 96.0(6) . . ?
Rh1 Ru1 Ru3 57.84(6) . . ?
C10 Ru1 Ru2 84.1(6) . . ?
C12 Ru1 Ru2 158.1(8) . . ?
C11 Ru1 Ru2 94.9(8) . . ?
C1 Ru1 Ru2 95.3(8) . . ?
Rh1 Ru1 Ru2 58.40(7) . . ?
Ru3 Ru1 Ru2 58.14(6) . . ?
C5 Ru2 C4 93.9(13) . . ?
C5 Ru2 C3 97.7(13) . . ?
C4 Ru2 C3 99.8(10) . . ?
C5 Ru2 C6 94.5(13) . . ?
C4 Ru2 C6 97.9(11) . . ?
C3 Ru2 C6 157.8(11) . . ?
C5 Ru2 Rh1 117.0(11) . . ?
C4 Ru2 Rh1 136.9(8) . . ?
C3 Ru2 Rh1 49.8(6) . . ?
C6 Ru2 Rh1 108.0(9) . . ?
C5 Ru2 Ru3 117.1(10) . . ?
C4 Ru2 Ru3 133.4(8) . . ?
C3 Ru2 Ru3 108.7(6) . . ?
C6 Ru2 Ru3 49.1(9) . . ?
Rh1 Ru2 Ru3 58.99(9) . . ?
C5 Ru2 Ru1 176.4(10) . . ?
C4 Ru2 Ru1 89.6(9) . . ?
C3 Ru2 Ru1 81.1(7) . . ?
C6 Ru2 Ru1 85.6(6) . . ?
Rh1 Ru2 Ru1 59.60(7) . . ?
Ru3 Ru2 Ru1 60.38(8) . . ?
C5 Ru2 H1 88.9(12) . . ?
C4 Ru2 H1 176.1(10) . . ?
C3 Ru2 H1 82.5(9) . . ?
C6 Ru2 H1 79.2(10) . . ?
Rh1 Ru2 H1 43.0(6) . . ?
Ru3 Ru2 H1 42.7(6) . . ?
Ru1 Ru2 H1 87.6(7) . . ?
C7 Ru3 C8 92.5(12) . . ?
C7 Ru3 C9 99.1(12) . . ?
C8 Ru3 C9 97.5(11) . . ?
C7 Ru3 C6 94.4(12) . . ?
C8 Ru3 C6 97.7(11) . . ?
C9 Ru3 C6 159.1(10) . . ?
C7 Ru3 Rh1 117.3(8) . . ?
C8 Ru3 Rh1 137.6(9) . . ?
C9 Ru3 Rh1 51.1(7) . . ?
C6 Ru3 Rh1 108.4(7) . . ?
C7 Ru3 Ru2 117.0(10) . . ?
C8 Ru3 Ru2 133.2(8) . . ?
C9 Ru3 Ru2 111.3(7) . . ?
C6 Ru3 Ru2 48.0(7) . . ?
Rh1 Ru3 Ru2 60.39(9) . . ?
C7 Ru3 Ru1 177.6(8) . . ?
C8 Ru3 Ru1 89.8(8) . . ?
C9 Ru3 Ru1 80.0(7) . . ?
C6 Ru3 Ru1 85.8(5) . . ?
Rh1 Ru3 Ru1 60.41(7) . . ?
Ru2 Ru3 Ru1 61.48(8) . . ?
C7 Ru3 H1 89.2(11) . . ?
C8 Ru3 H1 175.8(10) . . ?
C9 Ru3 H1 86.0(9) . . ?
C6 Ru3 H1 78.4(9) . . ?
Rh1 Ru3 H1 43.9(6) . . ?
Ru2 Ru3 H1 42.8(6) . . ?
Ru1 Ru3 H1 88.5(7) . . ?
Ru31 Rh11 Ru11 62.3(5) . . ?
Ru31 Rh11 Ru21 60.1(5) . . ?
Ru11 Rh11 Ru21 63.3(5) . . ?
Rh11 Ru11 Ru31 58.4(4) . . ?
Rh11 Ru11 Ru21 58.6(4) . . ?
Ru31 Ru11 Ru21 57.4(5) . . ?
Ru31 Ru21 Rh11 59.2(5) . . ?
Ru31 Ru21 Ru11 60.2(5) . . ?
Rh11 Ru21 Ru11 58.1(4) . . ?
Rh11 Ru31 Ru21 60.7(5) . . ?
Rh11 Ru31 Ru11 59.3(4) . . ?
Ru21 Ru31 Ru11 62.4(5) . . ?
O1 C1 Rh1 138.7(17) . . ?
O1 C1 Ru1 136.5(15) . . ?
Rh1 C1 Ru1 84.8(8) . . ?
O2 C2 Rh1 174(3) . . ?
O3 C3 Ru2 142(2) . . ?
O3 C3 Rh1 136(2) . . ?
Ru2 C3 Rh1 82.2(8) . . ?
O4 C4 Ru2 179(3) . . ?
O5 C5 Ru2 178(3) . . ?
O6 C6 Ru2 138(3) . . ?
O6 C6 Ru3 139(2) . . ?
Ru2 C6 Ru3 82.9(8) . . ?
O7 C7 Ru3 178(3) . . ?
O8 C8 Ru3 179(3) . . ?
O9 C9 Ru3 143(2) . . ?
O9 C9 Rh1 137(2) . . ?
Ru3 C9 Rh1 79.9(10) . . ?
O10 C10 Ru1 173.3(19) . . ?
O11 C11 Ru1 176(2) . . ?
O12 C12 Ru1 178(3) . . ?
C101 N1 C103 116(3) . . ?
C101 N1 C107 107(3) . . ?
C103 N1 C107 107(2) . . ?
C101 N1 C105 106(2) . . ?
C103 N1 C105 110(3) . . ?
C107 N1 C105 111(3) . . ?
C117 N1 C113 107(3) . . ?
C117 N1 C115 108(3) . . ?
C113 N1 C115 113(3) . . ?
C117 N1 C111 112(3) . . ?
C113 N1 C111 107(3) . . ?
C115 N1 C111 110(3) . . ?
N1 C101 C102 114(3) . . ?
N1 C101 H10A 108.7 . . ?
C102 C101 H10A 108.7 . . ?
N1 C101 H10B 108.7 . . ?
C102 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 115(3) . . ?
N1 C103 H10F 108.5 . . ?
C104 C103 H10F 108.5 . . ?
N1 C103 H10G 108.5 . . ?
C104 C103 H10G 108.5 . . ?
H10F C103 H10G 107.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 109(3) . . ?
N1 C105 H10K 109.8 . . ?
C106 C105 H10K 109.8 . . ?
N1 C105 H10L 109.8 . . ?
C106 C105 H10L 109.8 . . ?
H10K C105 H10L 108.3 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 117(3) . . ?
N1 C107 H10P 108.2 . . ?
C108 C107 H10P 108.2 . . ?
N1 C107 H10Q 108.2 . . ?
C108 C107 H10Q 108.2 . . ?
H10P C107 H10Q 107.3 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
N1 C111 C112 121(4) . . ?
N1 C111 H11A 107.0 . . ?
C112 C111 H11A 107.0 . . ?
N1 C111 H11B 107.0 . . ?
C112 C111 H11B 107.0 . . ?
H11A C111 H11B 106.7 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 119(4) . . ?
N1 C113 H11F 107.6 . . ?
C114 C113 H11F 107.6 . . ?
N1 C113 H11G 107.6 . . ?
C114 C113 H11G 107.6 . . ?
H11F C113 H11G 107.0 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
N1 C115 C116 112(4) . . ?
N1 C115 H11K 109.2 . . ?
C116 C115 H11K 109.2 . . ?
N1 C115 H11L 109.2 . . ?
C116 C115 H11L 109.2 . . ?
H11K C115 H11L 107.9 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
N1 C117 C118 120(4) . . ?
N1 C117 H11P 107.3 . . ?
C118 C117 H11P 107.3 . . ?
N1 C117 H11Q 107.3 . . ?
C118 C117 H11Q 107.3 . . ?
H11P C117 H11Q 106.9 . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
H11R C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C203 N2 C207 109(2) . . ?
C203 N2 C201 108(3) . . ?
C207 N2 C201 120(3) . . ?
C203 N2 C205 111(3) . . ?
C207 N2 C205 110(2) . . ?
C201 N2 C205 98(2) . . ?
N2 C201 C202 118(3) . . ?
N2 C201 H20A 107.8 . . ?
C202 C201 H20A 107.8 . . ?
N2 C201 H20B 107.8 . . ?
C202 C201 H20B 107.8 . . ?
H20A C201 H20B 107.1 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N2 C203 C204 125(4) . . ?
N2 C203 H20F 106.2 . . ?
C204 C203 H20F 106.2 . . ?
N2 C203 H20G 106.2 . . ?
C204 C203 H20G 106.2 . . ?
H20F C203 H20G 106.4 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N2 C205 C206 118(3) . . ?
N2 C205 H20K 107.9 . . ?
C206 C205 H20K 107.9 . . ?
N2 C205 H20L 107.9 . . ?
C206 C205 H20L 107.9 . . ?
H20K C205 H20L 107.2 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 116(3) . . ?
N2 C207 H20P 108.2 . . ?
C208 C207 H20P 108.2 . . ?
N2 C207 H20Q 108.2 . . ?
C208 C207 H20Q 108.2 . . ?
H20P C207 H20Q 107.4 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C305 N3 C303 116(5) . . ?
C305 N3 C301 114(4) . . ?
C303 N3 C301 104(5) . . ?
C305 N3 C307 121(4) . . ?
C303 N3 C307 110(4) . . ?
C301 N3 C307 88(5) . . ?
N3 C301 C302 125(5) . . ?
N3 C301 H30A 106.2 . . ?
C302 C301 H30A 106.2 . . ?
N3 C301 H30B 106.2 . . ?
C302 C301 H30B 106.2 . . ?
H30A C301 H30B 106.3 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
N3 C303 C304 116(5) . . ?
N3 C303 H30F 108.2 . . ?
C304 C303 H30F 108.2 . . ?
N3 C303 H30G 108.2 . . ?
C304 C303 H30G 108.2 . . ?
H30F C303 H30G 107.3 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N3 C305 C306 115(5) . . ?
N3 C305 H30K 108.6 . . ?
C306 C305 H30K 108.6 . . ?
N3 C305 H30L 108.6 . . ?
C306 C305 H30L 108.6 . . ?
H30K C305 H30L 107.5 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
N3 C307 C308 121(6) . . ?
N3 C307 H30P 107.1 . . ?
C308 C307 H30P 107.1 . . ?
N3 C307 H30Q 107.1 . . ?
C308 C307 H30Q 107.1 . . ?
H30P C307 H30Q 106.8 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 109.5 . . ?

_refine_diff_density_max         3.759
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.345

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2256431'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2023-09-01 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H40 Cl6 Ir2 N2 O9 Ru2'
_chemical_formula_weight         1311.83

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1802(11)
_cell_length_b                   17.3645(13)
_cell_length_c                   15.3305(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.418(2)
_cell_angle_gamma                90
_cell_volume                     3913.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.7165
_cell_measurement_theta_max      29.9185

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.991
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1797
_exptl_absorpt_correction_T_max  0.3361
_exptl_absorpt_process_details   
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1281 (selected reflections only, before parameter refinement)
 R(int) = 0.0567 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52136
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7692
_reflns_number_gt                7354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+20.1840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7692
_refine_ls_number_parameters     492
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ir1 Ir 0.36811(2) 0.57224(2) 0.72888(2) 0.01375(5) Uani 1 1 d . . . . .
Ir2 Ir 0.28598(2) 0.49134(2) 0.27619(2) 0.01384(5) Uani 1 1 d . . . . .
Ru1 Ru 0.21419(3) 0.50307(2) 0.60144(3) 0.01129(8) Uani 1 1 d . . . . .
Ru2 Ru 0.17687(3) 0.47305(2) 0.40797(3) 0.01123(8) Uani 1 1 d . . . . .
Cl1 Cl 0.31028(8) 0.42708(7) 0.52456(8) 0.0148(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22077(8) 0.59792(7) 0.48268(8) 0.0139(2) Uani 1 1 d . . . . .
Cl3 Cl 0.30807(10) 0.69643(8) 0.71911(10) 0.0287(3) Uani 1 1 d . . . . .
Cl4 Cl 0.31536(10) 0.55172(8) 0.85852(9) 0.0261(3) Uani 1 1 d . . . . .
Cl5 Cl 0.33724(9) 0.36335(7) 0.28590(9) 0.0212(3) Uani 1 1 d . . . . .
Cl6 Cl 0.16573(8) 0.45728(8) 0.15195(8) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.1111(3) 0.4528(3) 0.5076(3) 0.0146(10) Uani 1 1 d . . . . .
C2 C 0.2080(3) 0.4282(3) 0.6862(3) 0.0179(11) Uani 1 1 d . . . . .
C3 C 0.1375(3) 0.5647(3) 0.6495(3) 0.0155(10) Uani 1 1 d . . . . .
C4 C 0.1460(3) 0.3771(3) 0.3552(3) 0.0166(11) Uani 1 1 d . . . . .
C5 C 0.0734(3) 0.5135(3) 0.3292(4) 0.0168(11) Uani 1 1 d . . . . .
C6 C 0.4203(4) 0.4751(3) 0.7418(3) 0.0186(11) Uani 1 1 d . . . . .
C7 C 0.4149(3) 0.5975(3) 0.6321(4) 0.0208(11) Uani 1 1 d . . . . .
C8 C 0.3875(4) 0.5186(3) 0.3642(3) 0.0183(11) Uani 1 1 d . . . . .
C9 C 0.2492(3) 0.5918(3) 0.2665(3) 0.0184(11) Uani 1 1 d . . . . .
O1 O 0.0438(2) 0.4203(2) 0.5099(2) 0.0186(8) Uani 1 1 d . . . . .
O2 O 0.2033(3) 0.3817(2) 0.7374(3) 0.0310(10) Uani 1 1 d . . . . .
O3 O 0.0907(3) 0.6023(2) 0.6787(3) 0.0229(8) Uani 1 1 d . . . . .
O4 O 0.1247(3) 0.3186(2) 0.3232(3) 0.0243(9) Uani 1 1 d . . . . .
O5 O 0.0100(3) 0.5385(2) 0.2816(3) 0.0244(9) Uani 1 1 d . . . . .
O6 O 0.4534(3) 0.4166(2) 0.7524(3) 0.0329(10) Uani 1 1 d . . . . .
O7 O 0.4444(3) 0.6163(3) 0.5747(3) 0.0300(10) Uani 1 1 d D . . . .
O8 O 0.4533(3) 0.5373(2) 0.4144(3) 0.0270(9) Uani 1 1 d D . . . .
O9 O 0.2271(3) 0.6551(2) 0.2617(3) 0.0278(9) Uani 1 1 d . . . . .
N1 N 0.5869(3) 0.8078(3) 0.4695(3) 0.0207(9) Uani 1 1 d D U . . .
C101 C 0.5252(4) 0.7379(4) 0.4668(4) 0.0240(13) Uani 0.886(5) 1 d D U P A 1
H10A H 0.5576 0.6915 0.4536 0.029 Uiso 0.886(5) 1 calc R U P A 1
H10B H 0.5141 0.7309 0.5273 0.029 Uiso 0.886(5) 1 calc R U P A 1
C102 C 0.4339(5) 0.7431(5) 0.3980(5) 0.0270(19) Uani 0.886(5) 1 d D U P A 1
H10C H 0.3987 0.6962 0.4006 0.041 Uiso 0.886(5) 1 calc R U P A 1
H10D H 0.4003 0.7879 0.4114 0.041 Uiso 0.886(5) 1 calc R U P A 1
H10E H 0.4438 0.7485 0.3375 0.041 Uiso 0.886(5) 1 calc R U P A 1
C103 C 0.5462(4) 0.8780(4) 0.4987(4) 0.0296(15) Uani 0.886(5) 1 d D U P A 1
H10F H 0.4904 0.8910 0.4519 0.036 Uiso 0.886(5) 1 calc R U P A 1
H10G H 0.5894 0.9212 0.5016 0.036 Uiso 0.886(5) 1 calc R U P A 1
C104 C 0.5218(5) 0.8730(5) 0.5882(5) 0.0404(19) Uani 0.886(5) 1 d D U P A 1
H10H H 0.4957 0.9220 0.6009 0.061 Uiso 0.886(5) 1 calc R U P A 1
H10I H 0.4774 0.8316 0.5859 0.061 Uiso 0.886(5) 1 calc R U P A 1
H10J H 0.5767 0.8619 0.6358 0.061 Uiso 0.886(5) 1 calc R U P A 1
C105 C 0.6745(4) 0.7854(4) 0.5373(4) 0.0213(13) Uani 0.886(5) 1 d D U P A 1
H10K H 0.6608 0.7767 0.5963 0.026 Uiso 0.886(5) 1 calc R U P A 1
H10L H 0.6962 0.7360 0.5180 0.026 Uiso 0.886(5) 1 calc R U P A 1
C106 C 0.7498(4) 0.8432(4) 0.5493(4) 0.0269(15) Uani 0.886(5) 1 d D U P A 1
H10M H 0.8033 0.8242 0.5939 0.040 Uiso 0.886(5) 1 calc R U P A 1
H10N H 0.7654 0.8513 0.4916 0.040 Uiso 0.886(5) 1 calc R U P A 1
H10O H 0.7299 0.8921 0.5701 0.040 Uiso 0.886(5) 1 calc R U P A 1
C107 C 0.6028(5) 0.8226(4) 0.3783(4) 0.0265(14) Uani 0.886(5) 1 d D U P A 1
H10P H 0.6423 0.8685 0.3823 0.032 Uiso 0.886(5) 1 calc R U P A 1
H10Q H 0.5437 0.8350 0.3361 0.032 Uiso 0.886(5) 1 calc R U P A 1
C108 C 0.6461(6) 0.7564(5) 0.3392(6) 0.0392(19) Uani 0.886(5) 1 d D U P A 1
H10R H 0.6539 0.7711 0.2799 0.059 Uiso 0.886(5) 1 calc R U P A 1
H10S H 0.7056 0.7445 0.3794 0.059 Uiso 0.886(5) 1 calc R U P A 1
H10T H 0.6068 0.7110 0.3332 0.059 Uiso 0.886(5) 1 calc R U P A 1
C111 C 0.4930(14) 0.8106(19) 0.406(2) 0.025(3) Uani 0.114(5) 1 d D U P A 2
H11A H 0.4966 0.8391 0.3510 0.029 Uiso 0.114(5) 1 calc R U P A 2
H11B H 0.4522 0.8398 0.4352 0.029 Uiso 0.114(5) 1 calc R U P A 2
C112 C 0.451(3) 0.731(3) 0.379(4) 0.020(7) Uani 0.114(5) 1 d D U P A 2
H11C H 0.3909 0.7376 0.3376 0.030 Uiso 0.114(5) 1 calc R U P A 2
H11D H 0.4905 0.7025 0.3480 0.030 Uiso 0.114(5) 1 calc R U P A 2
H11E H 0.4460 0.7031 0.4323 0.030 Uiso 0.114(5) 1 calc R U P A 2
C113 C 0.592(2) 0.7621(19) 0.5508(17) 0.022(3) Uani 0.114(5) 1 d D U P A 2
H11F H 0.6540 0.7660 0.5904 0.027 Uiso 0.114(5) 1 calc R U P A 2
H11G H 0.5805 0.7074 0.5335 0.027 Uiso 0.114(5) 1 calc R U P A 2
C114 C 0.524(3) 0.787(3) 0.603(3) 0.024(7) Uani 0.114(5) 1 d D U P A 2
H11H H 0.5307 0.7545 0.6567 0.037 Uiso 0.114(5) 1 calc R U P A 2
H11I H 0.5356 0.8410 0.6221 0.037 Uiso 0.114(5) 1 calc R U P A 2
H11J H 0.4621 0.7823 0.5651 0.037 Uiso 0.114(5) 1 calc R U P A 2
C115 C 0.611(2) 0.8916(10) 0.488(3) 0.028(4) Uani 0.114(5) 1 d D U P A 2
H11K H 0.5784 0.9107 0.5329 0.033 Uiso 0.114(5) 1 calc R U P A 2
H11L H 0.5881 0.9213 0.4322 0.033 Uiso 0.114(5) 1 calc R U P A 2
C116 C 0.711(3) 0.907(3) 0.524(4) 0.047(8) Uani 0.114(5) 1 d D U P A 2
H11M H 0.7211 0.9622 0.5345 0.070 Uiso 0.114(5) 1 calc R U P A 2
H11N H 0.7338 0.8788 0.5805 0.070 Uiso 0.114(5) 1 calc R U P A 2
H11O H 0.7435 0.8895 0.4796 0.070 Uiso 0.114(5) 1 calc R U P A 2
C117 C 0.650(2) 0.775(2) 0.418(2) 0.026(3) Uani 0.114(5) 1 d D U P A 2
H11P H 0.6824 0.7312 0.4525 0.031 Uiso 0.114(5) 1 calc R U P A 2
H11Q H 0.6956 0.8147 0.4146 0.031 Uiso 0.114(5) 1 calc R U P A 2
C118 C 0.608(4) 0.747(4) 0.322(3) 0.036(7) Uani 0.114(5) 1 d D U P A 2
H11R H 0.6554 0.7272 0.2959 0.054 Uiso 0.114(5) 1 calc R U P A 2
H11S H 0.5635 0.7063 0.3238 0.054 Uiso 0.114(5) 1 calc R U P A 2
H11T H 0.5767 0.7902 0.2859 0.054 Uiso 0.114(5) 1 calc R U P A 2
N2 N 0.0982(3) 0.8253(2) 0.4657(3) 0.0157(9) Uani 1 1 d . . . . .
C201 C 0.1937(3) 0.8161(3) 0.4541(3) 0.0185(11) Uani 1 1 d . . . . .
H20A H 0.1981 0.8438 0.3989 0.022 Uiso 1 1 calc R U . . .
H20B H 0.2047 0.7608 0.4451 0.022 Uiso 1 1 calc R U . . .
C202 C 0.2680(4) 0.8456(4) 0.5328(4) 0.0312(14) Uani 1 1 d . . . . .
H20C H 0.2534 0.8982 0.5477 0.047 Uiso 1 1 calc R U . . .
H20D H 0.3263 0.8455 0.5163 0.047 Uiso 1 1 calc R U . . .
H20E H 0.2721 0.8121 0.5851 0.047 Uiso 1 1 calc R U . . .
C203 C 0.0893(4) 0.7749(3) 0.5444(4) 0.0235(12) Uani 1 1 d . . . . .
H20F H 0.1061 0.7214 0.5329 0.028 Uiso 1 1 calc R U . . .
H20G H 0.1333 0.7930 0.5996 0.028 Uiso 1 1 calc R U . . .
C204 C -0.0043(4) 0.7742(4) 0.5613(4) 0.0314(14) Uani 1 1 d . . . . .
H20H H -0.0208 0.8266 0.5753 0.047 Uiso 1 1 calc R U . . .
H20I H -0.0047 0.7402 0.6122 0.047 Uiso 1 1 calc R U . . .
H20J H -0.0484 0.7556 0.5074 0.047 Uiso 1 1 calc R U . . .
C205 C 0.0305(4) 0.8017(3) 0.3789(4) 0.0202(11) Uani 1 1 d . . . . .
H20K H -0.0316 0.8122 0.3856 0.024 Uiso 1 1 calc R U . . .
H20L H 0.0403 0.8350 0.3298 0.024 Uiso 1 1 calc R U . . .
C206 C 0.0345(4) 0.7184(3) 0.3504(4) 0.0267(13) Uani 1 1 d . . . . .
H20M H 0.0937 0.7082 0.3377 0.040 Uiso 1 1 calc R U . . .
H20N H -0.0140 0.7087 0.2961 0.040 Uiso 1 1 calc R U . . .
H20O H 0.0266 0.6845 0.3989 0.040 Uiso 1 1 calc R U . . .
C207 C 0.0773(4) 0.9086(3) 0.4841(4) 0.0214(11) Uani 1 1 d . . . . .
H20P H 0.1093 0.9213 0.5469 0.026 Uiso 1 1 calc R U . . .
H20Q H 0.0112 0.9133 0.4788 0.026 Uiso 1 1 calc R U . . .
C208 C 0.1042(4) 0.9675(3) 0.4218(4) 0.0211(11) Uani 1 1 d . . . . .
H20R H 0.1705 0.9674 0.4311 0.032 Uiso 1 1 calc R U . . .
H20S H 0.0841 1.0188 0.4352 0.032 Uiso 1 1 calc R U . . .
H20T H 0.0755 0.9542 0.3591 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C7 1.850(6) . ?
Ir1 C6 1.853(5) . ?
Ir1 Cl3 2.3315(14) . ?
Ir1 Cl4 2.3475(14) . ?
Ir1 Ru1 2.9061(4) . ?
Ir2 C9 1.827(5) . ?
Ir2 C8 1.840(5) . ?
Ir2 Cl5 2.3473(13) . ?
Ir2 Cl6 2.3618(12) . ?
Ir2 Ru2 2.9312(5) . ?
Ru1 C2 1.857(5) . ?
Ru1 C3 1.863(5) . ?
Ru1 C1 2.040(5) . ?
Ru1 Cl1 2.4727(12) . ?
Ru1 Cl2 2.4754(12) . ?
Ru1 Ru2 2.9245(6) . ?
Ru2 C4 1.860(5) . ?
Ru2 C5 1.864(5) . ?
Ru2 C1 2.053(5) . ?
Ru2 Cl2 2.4652(12) . ?
Ru2 Cl1 2.4759(12) . ?
C1 O1 1.174(6) . ?
C2 O2 1.140(6) . ?
C3 O3 1.135(6) . ?
C4 O4 1.139(6) . ?
C5 O5 1.139(6) . ?
C6 O6 1.127(7) . ?
C7 O7 1.131(7) . ?
C8 O8 1.145(6) . ?
C9 O9 1.145(7) . ?
N1 C113 1.465(13) . ?
N1 C103 1.486(7) . ?
N1 C117 1.496(14) . ?
N1 C107 1.498(7) . ?
N1 C115 1.509(14) . ?
N1 C111 1.514(13) . ?
N1 C105 1.520(7) . ?
N1 C101 1.529(7) . ?
C101 C102 1.522(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.509(9) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.497(8) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.520(9) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C111 C112 1.530(15) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C113 C114 1.519(15) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C115 C116 1.509(15) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 C118 1.521(15) . ?
C117 H11P 0.9900 . ?
C117 H11Q 0.9900 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
N2 C201 1.513(6) . ?
N2 C205 1.520(7) . ?
N2 C207 1.521(7) . ?
N2 C203 1.524(6) . ?
C201 C202 1.521(8) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.507(8) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.517(7) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.522(7) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?

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
C7 Ir1 C6 93.5(2) . . ?
C7 Ir1 Cl3 87.21(18) . . ?
C6 Ir1 Cl3 177.07(16) . . ?
C7 Ir1 Cl4 174.22(17) . . ?
C6 Ir1 Cl4 89.92(17) . . ?
Cl3 Ir1 Cl4 89.11(5) . . ?
C7 Ir1 Ru1 87.93(16) . . ?
C6 Ir1 Ru1 86.95(15) . . ?
Cl3 Ir1 Ru1 95.91(4) . . ?
Cl4 Ir1 Ru1 96.88(4) . . ?
C9 Ir2 C8 89.8(2) . . ?
C9 Ir2 Cl5 177.95(17) . . ?
C8 Ir2 Cl5 89.59(17) . . ?
C9 Ir2 Cl6 90.84(17) . . ?
C8 Ir2 Cl6 173.75(16) . . ?
Cl5 Ir2 Cl6 89.51(5) . . ?
C9 Ir2 Ru2 86.88(16) . . ?
C8 Ir2 Ru2 92.06(16) . . ?
Cl5 Ir2 Ru2 95.10(3) . . ?
Cl6 Ir2 Ru2 94.17(3) . . ?
C2 Ru1 C3 88.9(2) . . ?
C2 Ru1 C1 91.7(2) . . ?
C3 Ru1 C1 94.6(2) . . ?
C2 Ru1 Cl1 95.64(16) . . ?
C3 Ru1 Cl1 174.87(15) . . ?
C1 Ru1 Cl1 82.85(14) . . ?
C2 Ru1 Cl2 177.18(16) . . ?
C3 Ru1 Cl2 93.01(15) . . ?
C1 Ru1 Cl2 86.02(14) . . ?
Cl1 Ru1 Cl2 82.41(4) . . ?
C2 Ru1 Ir1 89.49(16) . . ?
C3 Ru1 Ir1 88.48(15) . . ?
C1 Ru1 Ir1 176.73(14) . . ?
Cl1 Ru1 Ir1 94.02(3) . . ?
Cl2 Ru1 Ir1 92.67(3) . . ?
C2 Ru1 Ru2 123.64(16) . . ?
C3 Ru1 Ru2 121.43(15) . . ?
C1 Ru1 Ru2 44.57(14) . . ?
Cl1 Ru1 Ru2 53.82(3) . . ?
Cl2 Ru1 Ru2 53.54(3) . . ?
Ir1 Ru1 Ru2 132.511(16) . . ?
C4 Ru2 C5 88.6(2) . . ?
C4 Ru2 C1 93.1(2) . . ?
C5 Ru2 C1 93.4(2) . . ?
C4 Ru2 Cl2 178.00(16) . . ?
C5 Ru2 Cl2 93.23(16) . . ?
C1 Ru2 Cl2 86.02(14) . . ?
C4 Ru2 Cl1 95.57(16) . . ?
C5 Ru2 Cl1 174.29(16) . . ?
C1 Ru2 Cl1 82.52(14) . . ?
Cl2 Ru2 Cl1 82.55(4) . . ?
C4 Ru2 Ru1 124.39(16) . . ?
C5 Ru2 Ru1 120.61(15) . . ?
C1 Ru2 Ru1 44.22(14) . . ?
Cl2 Ru2 Ru1 53.87(3) . . ?
Cl1 Ru2 Ru1 53.72(3) . . ?
C4 Ru2 Ir2 85.50(15) . . ?
C5 Ru2 Ir2 92.41(15) . . ?
C1 Ru2 Ir2 173.99(14) . . ?
Cl2 Ru2 Ir2 95.23(3) . . ?
Cl1 Ru2 Ir2 91.81(3) . . ?
Ru1 Ru2 Ir2 132.820(16) . . ?
Ru1 Cl1 Ru2 72.45(3) . . ?
Ru2 Cl2 Ru1 72.59(3) . . ?
O1 C1 Ru1 134.8(4) . . ?
O1 C1 Ru2 133.9(4) . . ?
Ru1 C1 Ru2 91.2(2) . . ?
O2 C2 Ru1 179.0(5) . . ?
O3 C3 Ru1 179.9(6) . . ?
O4 C4 Ru2 178.0(5) . . ?
O5 C5 Ru2 179.5(5) . . ?
O6 C6 Ir1 177.8(5) . . ?
O7 C7 Ir1 176.7(5) . . ?
O8 C8 Ir2 175.3(5) . . ?
O9 C9 Ir2 178.9(5) . . ?
C113 N1 C117 110.0(17) . . ?
C103 N1 C107 108.5(5) . . ?
C113 N1 C115 113.6(19) . . ?
C117 N1 C115 108.5(19) . . ?
C113 N1 C111 113.9(19) . . ?
C117 N1 C111 107.0(18) . . ?
C115 N1 C111 103.5(16) . . ?
C103 N1 C105 111.3(4) . . ?
C107 N1 C105 111.4(4) . . ?
C103 N1 C101 111.2(5) . . ?
C107 N1 C101 110.6(4) . . ?
C105 N1 C101 103.9(4) . . ?
C102 C101 N1 114.7(5) . . ?
C102 C101 H10A 108.6 . . ?
N1 C101 H10A 108.6 . . ?
C102 C101 H10B 108.6 . . ?
N1 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N1 C103 C104 116.2(6) . . ?
N1 C103 H10F 108.2 . . ?
C104 C103 H10F 108.2 . . ?
N1 C103 H10G 108.2 . . ?
C104 C103 H10G 108.2 . . ?
H10F C103 H10G 107.4 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N1 115.0(5) . . ?
C106 C105 H10K 108.5 . . ?
N1 C105 H10K 108.5 . . ?
C106 C105 H10L 108.5 . . ?
N1 C105 H10L 108.5 . . ?
H10K C105 H10L 107.5 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 115.1(5) . . ?
N1 C107 H10P 108.5 . . ?
C108 C107 H10P 108.5 . . ?
N1 C107 H10Q 108.5 . . ?
C108 C107 H10Q 108.5 . . ?
H10P C107 H10Q 107.5 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
N1 C111 C112 114(2) . . ?
N1 C111 H11A 108.8 . . ?
C112 C111 H11A 108.8 . . ?
N1 C111 H11B 108.8 . . ?
C112 C111 H11B 108.8 . . ?
H11A C111 H11B 107.7 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N1 C113 C114 113(2) . . ?
N1 C113 H11F 108.9 . . ?
C114 C113 H11F 108.9 . . ?
N1 C113 H11G 108.9 . . ?
C114 C113 H11G 108.9 . . ?
H11F C113 H11G 107.7 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
N1 C115 C116 114(2) . . ?
N1 C115 H11K 108.7 . . ?
C116 C115 H11K 108.7 . . ?
N1 C115 H11L 108.7 . . ?
C116 C115 H11L 108.7 . . ?
H11K C115 H11L 107.6 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
H11M C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
N1 C117 C118 117(2) . . ?
N1 C117 H11P 107.9 . . ?
C118 C117 H11P 107.9 . . ?
N1 C117 H11Q 107.9 . . ?
C118 C117 H11Q 107.9 . . ?
H11P C117 H11Q 107.2 . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
H11R C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C201 N2 C205 109.1(4) . . ?
C201 N2 C207 111.9(4) . . ?
C205 N2 C207 106.9(4) . . ?
C201 N2 C203 108.0(4) . . ?
C205 N2 C203 111.4(4) . . ?
C207 N2 C203 109.7(4) . . ?
N2 C201 C202 114.4(4) . . ?
N2 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N2 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N2 114.4(5) . . ?
C204 C203 H20F 108.7 . . ?
N2 C203 H20F 108.7 . . ?
C204 C203 H20G 108.7 . . ?
N2 C203 H20G 108.7 . . ?
H20F C203 H20G 107.6 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C206 C205 N2 116.3(4) . . ?
C206 C205 H20K 108.2 . . ?
N2 C205 H20K 108.2 . . ?
C206 C205 H20L 108.2 . . ?
N2 C205 H20L 108.2 . . ?
H20K C205 H20L 107.4 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
N2 C207 C208 115.0(4) . . ?
N2 C207 H20P 108.5 . . ?
C208 C207 H20P 108.5 . . ?
N2 C207 H20Q 108.5 . . ?
C208 C207 H20Q 108.5 . . ?
H20P C207 H20Q 107.5 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?

_refine_diff_density_max         2.192
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.147

