# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2378681'
loop_
_audit_author_name
_audit_author_address
'Shek-Man Yiu'
;The City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 N4 O6 Ru'
_chemical_formula_weight         847.90

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'
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                   11.0212(3)
_cell_length_b                   11.1947(3)
_cell_length_c                   16.5738(5)
_cell_angle_alpha                81.8110(10)
_cell_angle_beta                 84.6230(10)
_cell_angle_gamma                73.0820(10)
_cell_volume                     1933.46(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9215
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29569
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         26.382
_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             7899
_reflns_number_gt                7213
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0260P)²+1.6220P] 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         7899
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.42241(2) 0.46688(2) 0.23750(2) 0.01619(5) Uani 1 1 d . . . . .
O1 O 0.59488(13) 0.59155(13) 0.41197(9) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.59330(12) 0.32518(12) 0.25957(8) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.50385(13) 0.28605(13) 0.02509(8) 0.0219(3) Uani 1 1 d . . . . .
O4 O 0.53934(12) 0.56051(12) 0.16498(8) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.46611(15) 0.54368(15) 0.33333(10) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.42004(15) 0.37935(15) 0.13609(10) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.17698(16) 0.67207(18) 0.19294(11) 0.0284(4) Uani 1 1 d . . . . .
N4 N 0.26791(16) 0.33498(18) 0.36384(11) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.39100(19) 0.61294(18) 0.39331(12) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.2608(2) 0.6490(2) 0.41134(13) 0.0260(4) Uani 1 1 d . . . . .
H2 H 0.203246 0.629576 0.379562 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2191(2) 0.7151(2) 0.47824(14) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.130747 0.740408 0.492981 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3028(2) 0.7454(2) 0.52441(14) 0.0312(5) Uani 1 1 d . . . . .
H4 H 0.269818 0.792086 0.569063 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4325(2) 0.7093(2) 0.50704(14) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.490383 0.729126 0.538338 0.036 Uiso 1 1 calc R U . . .
C6 C 0.4716(2) 0.64273(19) 0.44115(13) 0.0237(4) Uani 1 1 d . . . . .
C7 C 0.58409(18) 0.53095(18) 0.34830(12) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.70031(18) 0.45326(19) 0.31373(12) 0.0208(4) Uani 1 1 d . . . . .
C9 C 0.8161(2) 0.4718(2) 0.32952(13) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.816000 0.544094 0.353404 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9298(2) 0.3863(2) 0.31076(14) 0.0338(5) Uani 1 1 d . . . . .
H10 H 1.008018 0.400286 0.320269 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9286(2) 0.2794(2) 0.27774(14) 0.0313(5) Uani 1 1 d . . . . .
H11 H 1.006546 0.218018 0.267285 0.038 Uiso 1 1 calc R U . . .
C12 C 0.81640(19) 0.2609(2) 0.25990(13) 0.0249(4) Uani 1 1 d . . . . .
H12 H 0.818541 0.187874 0.236092 0.030 Uiso 1 1 calc R U . . .
C13 C 0.69809(18) 0.34820(19) 0.27629(12) 0.0197(4) Uani 1 1 d . . . . .
C14 C 0.33557(18) 0.31766(19) 0.11444(12) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.2160(2) 0.3125(2) 0.14612(14) 0.0282(5) Uani 1 1 d . . . . .
H15 H 0.176706 0.352892 0.192383 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1567(2) 0.2451(2) 0.10659(14) 0.0333(5) Uani 1 1 d . . . . .
H16 H 0.074225 0.240172 0.126063 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2144(2) 0.1848(2) 0.03950(14) 0.0340(5) Uani 1 1 d . . . . .
H17 H 0.171145 0.138187 0.015197 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3336(2) 0.1906(2) 0.00692(14) 0.0290(5) Uani 1 1 d . . . . .
H18 H 0.373529 0.150342 -0.039265 0.035 Uiso 1 1 calc R U . . .
C19 C 0.38958(19) 0.25914(19) 0.04653(12) 0.0222(4) Uani 1 1 d . . . . .
C20 C 0.51527(18) 0.35994(18) 0.08099(12) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.62658(18) 0.40448(19) 0.07268(12) 0.0201(4) Uani 1 1 d . . . . .
C22 C 0.7299(2) 0.3504(2) 0.01999(13) 0.0263(5) Uani 1 1 d . . . . .
H22 H 0.723500 0.287817 -0.011216 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8398(2) 0.3869(2) 0.01299(14) 0.0312(5) Uani 1 1 d . . . . .
H23 H 0.909401 0.348822 -0.021947 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8474(2) 0.4803(2) 0.05789(14) 0.0294(5) Uani 1 1 d . . . . .
H24 H 0.923436 0.505037 0.054040 0.035 Uiso 1 1 calc R U . . .
C25 C 0.74681(19) 0.5372(2) 0.10754(13) 0.0247(4) Uani 1 1 d . . . . .
H25 H 0.753890 0.602030 0.136493 0.030 Uiso 1 1 calc R U . . .
C26 C 0.63304(18) 0.50174(18) 0.11670(12) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.27061(18) 0.59475(19) 0.21051(12) 0.0212(4) Uani 1 1 d . . . . .
C28 C 0.06199(19) 0.7619(2) 0.17526(13) 0.0239(4) Uani 1 1 d . . . . .
C29 C 0.0614(2) 0.8799(2) 0.13605(14) 0.0295(5) Uani 1 1 d . . . . .
H29 H 0.139008 0.899687 0.120075 0.035 Uiso 1 1 calc R U . . .
C30 C -0.0538(2) 0.9687(2) 0.12037(14) 0.0306(5) Uani 1 1 d . . . . .
H30 H -0.054323 1.049832 0.093719 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1682(2) 0.9417(2) 0.14276(14) 0.0271(5) Uani 1 1 d . . . . .
C32 C -0.1653(2) 0.8225(2) 0.18126(14) 0.0281(5) Uani 1 1 d . . . . .
H32 H -0.242896 0.802467 0.196921 0.034 Uiso 1 1 calc R U . . .
C33 C -0.0509(2) 0.7319(2) 0.19733(14) 0.0264(5) Uani 1 1 d . . . . .
H33 H -0.050128 0.650311 0.223157 0.032 Uiso 1 1 calc R U . . .
C34 C -0.2930(2) 1.0389(2) 0.12401(17) 0.0391(6) Uani 1 1 d . . . . .
H34A H -0.294282 1.117992 0.143417 0.059 Uiso 1 1 calc R U . . .
H34B H -0.363108 1.008811 0.151521 0.059 Uiso 1 1 calc R U . . .
H34C H -0.302481 1.052948 0.064921 0.059 Uiso 1 1 calc R U . . .
C35 C 0.32555(18) 0.38079(19) 0.31263(12) 0.0211(4) Uani 1 1 d . . . . .
C36 C 0.21207(18) 0.2702(2) 0.42813(12) 0.0234(4) Uani 1 1 d . . . . .
C37 C 0.1606(2) 0.3293(2) 0.49666(14) 0.0320(5) Uani 1 1 d . . . . .
H37 H 0.162010 0.412949 0.499676 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1069(2) 0.2641(2) 0.56061(14) 0.0351(5) Uani 1 1 d . . . . .
H38 H 0.071730 0.304054 0.607732 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1033(2) 0.1418(2) 0.55764(14) 0.0275(5) Uani 1 1 d . . . . .
C40 C 0.1541(2) 0.0865(2) 0.48758(15) 0.0311(5) Uani 1 1 d . . . . .
H40 H 0.151536 0.003360 0.483886 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2086(2) 0.1496(2) 0.42294(14) 0.0300(5) Uani 1 1 d . . . . .
H41 H 0.243099 0.110141 0.375527 0.036 Uiso 1 1 calc R U . . .
C42 C 0.0456(2) 0.0721(2) 0.62831(15) 0.0381(6) Uani 1 1 d . . . . .
H42A H 0.085423 0.073284 0.678543 0.057 Uiso 1 1 calc R U . . .
H42B H 0.059862 -0.015182 0.618113 0.057 Uiso 1 1 calc R U . . .
H42C H -0.045810 0.112842 0.634230 0.057 Uiso 1 1 calc R U . . .
O5 O 0.53091(16) 0.79807(17) 0.19331(14) 0.0469(5) Uani 1 1 d . . . . .
H5A H 0.531195 0.724540 0.187817 0.070 Uiso 1 1 calc R U . . .
C43 C 0.4129(3) 0.8829(3) 0.1706(2) 0.0549(8) Uani 1 1 d . . . . .
H43A H 0.373045 0.843588 0.134581 0.066 Uiso 1 1 calc R U . . .
H43B H 0.428405 0.959507 0.138889 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3243(3) 0.9196(4) 0.2404(2) 0.0700(10) Uani 1 1 d . . . . .
H44A H 0.244837 0.978051 0.220694 0.105 Uiso 1 1 calc R U . . .
H44B H 0.362035 0.960584 0.275712 0.105 Uiso 1 1 calc R U . . .
H44C H 0.306646 0.844550 0.271411 0.105 Uiso 1 1 calc R U . . .
O6 O 0.5082(2) 0.1151(2) 0.3105(2) 0.1011(11) Uani 1 1 d . . . . .
H6 H 0.534809 0.177720 0.293409 0.152 Uiso 1 1 calc R U . . .
C45 C 0.6009(3) 0.0242(3) 0.3479(2) 0.0661(10) Uani 1 1 d . . . . .
H45A H 0.638216 0.061620 0.386494 0.079 Uiso 1 1 calc R U . . .
H45B H 0.668583 -0.008307 0.306324 0.079 Uiso 1 1 calc R U . . .
C46 C 0.5616(4) -0.0798(4) 0.3918(3) 0.0947(16) Uani 1 1 d . . . . .
H46A H 0.540209 -0.127967 0.353024 0.142 Uiso 1 1 calc R U . . .
H46B H 0.486873 -0.048047 0.427936 0.142 Uiso 1 1 calc R U . . .
H46C H 0.630836 -0.134382 0.424480 0.142 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
Ru1 C27 1.901(2) . ?
Ru1 C35 1.904(2) . ?
Ru1 N1 2.0657(17) . ?
Ru1 N2 2.0683(16) . ?
Ru1 O4 2.0835(13) . ?
Ru1 O2 2.1030(13) . ?
O1 C7 1.365(2) . ?
O1 C6 1.382(2) . ?
O2 C13 1.315(2) . ?
O3 C20 1.363(2) . ?
O3 C19 1.382(2) . ?
O4 C26 1.319(2) . ?
N1 C7 1.310(2) . ?
N1 C1 1.402(3) . ?
N2 C20 1.314(3) . ?
N2 C14 1.407(2) . ?
N3 C27 1.168(3) . ?
N3 C28 1.396(3) . ?
N4 C35 1.162(3) . ?
N4 C36 1.399(3) . ?
C1 C6 1.382(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.443(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.413(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.413(3) . ?
C12 H12 0.9500 . ?
C14 C19 1.381(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.441(3) . ?
C21 C22 1.410(3) . ?
C21 C26 1.416(3) . ?
C22 C23 1.376(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C25 H25 0.9500 . ?
C28 C29 1.385(3) . ?
C28 C33 1.385(3) . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C34 1.511(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C41 1.377(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(3) . ?
C39 C42 1.508(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C43 1.417(3) . ?
O5 H5A 0.8400 . ?
C43 C44 1.467(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O6 C45 1.340(4) . ?
O6 H6 0.8400 . ?
C45 C46 1.438(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C27 Ru1 C35 89.39(8) . . ?
C27 Ru1 N1 97.37(7) . . ?
C35 Ru1 N1 89.06(7) . . ?
C27 Ru1 N2 92.28(7) . . ?
C35 Ru1 N2 98.57(7) . . ?
N1 Ru1 N2 167.77(6) . . ?
C27 Ru1 O4 93.89(7) . . ?
C35 Ru1 O4 174.28(7) . . ?
N1 Ru1 O4 85.88(6) . . ?
N2 Ru1 O4 86.00(6) . . ?
C27 Ru1 O2 176.44(7) . . ?
C35 Ru1 O2 93.01(7) . . ?
N1 Ru1 O2 85.30(6) . . ?
N2 Ru1 O2 84.77(6) . . ?
O4 Ru1 O2 83.94(5) . . ?
C7 O1 C6 105.14(15) . . ?
C13 O2 Ru1 123.21(12) . . ?
C20 O3 C19 105.26(15) . . ?
C26 O4 Ru1 121.88(12) . . ?
C7 N1 C1 105.90(17) . . ?
C7 N1 Ru1 121.32(14) . . ?
C1 N1 Ru1 132.78(13) . . ?
C20 N2 C14 105.88(16) . . ?
C20 N2 Ru1 121.97(13) . . ?
C14 N2 Ru1 131.75(13) . . ?
C27 N3 C28 177.2(2) . . ?
C35 N4 C36 173.4(2) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 N1 107.65(18) . . ?
C2 C1 N1 132.29(19) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 115.1(2) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
C5 C6 C1 124.5(2) . . ?
C5 C6 O1 127.5(2) . . ?
C1 C6 O1 107.97(18) . . ?
N1 C7 O1 113.25(17) . . ?
N1 C7 C8 129.66(19) . . ?
O1 C7 C8 116.72(17) . . ?
C9 C8 C13 120.69(19) . . ?
C9 C8 C7 118.68(19) . . ?
C13 C8 C7 119.85(17) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
O2 C13 C8 123.92(18) . . ?
O2 C13 C12 119.08(19) . . ?
C8 C13 C12 116.92(18) . . ?
C19 C14 C15 120.37(19) . . ?
C19 C14 N2 107.44(17) . . ?
C15 C14 N2 132.12(19) . . ?
C14 C15 C16 116.5(2) . . ?
C14 C15 H15 121.8 . . ?
C16 C15 H15 121.8 . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C18 C17 C16 121.9(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 115.0(2) . . ?
C19 C18 H18 122.5 . . ?
C17 C18 H18 122.5 . . ?
C18 C19 C14 124.31(19) . . ?
C18 C19 O3 127.43(19) . . ?
C14 C19 O3 108.21(17) . . ?
N2 C20 O3 113.17(16) . . ?
N2 C20 C21 129.33(18) . . ?
O3 C20 C21 117.50(17) . . ?
C22 C21 C26 119.83(18) . . ?
C22 C21 C20 119.45(19) . . ?
C26 C21 C20 120.72(18) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
O4 C26 C25 118.75(18) . . ?
O4 C26 C21 123.86(17) . . ?
C25 C26 C21 117.39(18) . . ?
N3 C27 Ru1 178.82(19) . . ?
C29 C28 C33 120.57(19) . . ?
C29 C28 N3 120.05(19) . . ?
C33 C28 N3 119.38(19) . . ?
C28 C29 C30 119.2(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 118.37(19) . . ?
C30 C31 C34 120.7(2) . . ?
C32 C31 C34 120.9(2) . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 119.2(2) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 Ru1 173.63(19) . . ?
C41 C36 C37 120.8(2) . . ?
C41 C36 N4 120.1(2) . . ?
C37 C36 N4 119.1(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 121.7(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 117.8(2) . . ?
C40 C39 C42 121.4(2) . . ?
C38 C39 C42 120.8(2) . . ?
C41 C40 C39 121.6(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C36 C41 C40 119.3(2) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O5 H5A 109.5 . . ?
O5 C43 C44 113.5(3) . . ?
O5 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
O5 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O6 H6 109.5 . . ?
O6 C45 C46 114.9(3) . . ?
O6 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
O6 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2378682'
loop_
_audit_author_name
_audit_author_address
'Shek-Man Yiu'
;The City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N4 O4 Ru'
_chemical_formula_weight         755.77

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'
Ru Ru -1.2594 0.8363 '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'

_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                   11.7411(5)
_cell_length_b                   12.6035(5)
_cell_length_c                   12.8532(6)
_cell_angle_alpha                75.7680(10)
_cell_angle_beta                 79.735(2)
_cell_angle_gamma                66.8680(10)
_cell_volume                     1688.28(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    6742
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.88

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24849
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6905
_reflns_number_gt                4808
_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       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0410P)²+0.8785P] 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         6905
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.500000 1.000000 1.000000 0.02119(12) Uani 1 2 d S . P . .
O1 O 0.4761(3) 0.9164(2) 1.1583(2) 0.0335(7) Uani 1 1 d . . . . .
O2 O 0.4892(3) 0.6808(2) 0.9626(2) 0.0336(7) Uani 1 1 d . . . . .
N1 N 0.5250(3) 0.8444(3) 0.9538(3) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.2348(3) 1.0443(3) 0.9432(3) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.4359(4) 0.8297(3) 1.1908(3) 0.0304(9) Uani 1 1 d . . . . .
C2 C 0.3972(4) 0.8041(3) 1.3014(3) 0.0357(10) Uani 1 1 d . . . . .
H2 H 0.407890 0.845033 1.348640 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3445(4) 0.7210(4) 1.3417(3) 0.0400(11) Uani 1 1 d . . . . .
H3 H 0.317306 0.707972 1.415395 0.048 Uiso 1 1 calc R U . . .
C4 C 0.3305(4) 0.6554(3) 1.2752(4) 0.0392(11) Uani 1 1 d . . . . .
H4 H 0.292337 0.599896 1.302830 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3738(4) 0.6739(3) 1.1688(3) 0.0348(10) Uani 1 1 d . . . . .
H5 H 0.367284 0.628453 1.123674 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4281(4) 0.7595(3) 1.1249(3) 0.0276(9) Uani 1 1 d . . . . .
C7 C 0.4811(4) 0.7667(3) 1.0143(3) 0.0268(9) Uani 1 1 d . . . . .
C8 C 0.5427(4) 0.7091(3) 0.8593(3) 0.0308(9) Uani 1 1 d . . . . .
C9 C 0.5713(4) 0.6494(4) 0.7767(4) 0.0413(11) Uani 1 1 d . . . . .
H9 H 0.554700 0.580673 0.783899 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6255(4) 0.6959(4) 0.6832(4) 0.0422(11) Uani 1 1 d . . . . .
H10 H 0.647430 0.658028 0.624106 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6489(4) 0.7982(4) 0.6734(3) 0.0395(11) Uani 1 1 d . . . . .
H11 H 0.685089 0.828128 0.607383 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6204(4) 0.8573(4) 0.7580(3) 0.0331(10) Uani 1 1 d . . . . .
H12 H 0.636695 0.926077 0.751211 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5665(4) 0.8094(3) 0.8533(3) 0.0273(9) Uani 1 1 d . . . . .
C14 C 0.3256(4) 1.0383(3) 0.9727(3) 0.0288(9) Uani 1 1 d . . . . .
C15 C 0.1453(4) 1.0230(4) 0.9005(3) 0.0330(10) Uani 1 1 d . . . . .
C16 C 0.1556(4) 0.9089(4) 0.9095(4) 0.0442(12) Uani 1 1 d . . . . .
H16 H 0.219426 0.846517 0.946240 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0708(4) 0.8867(4) 0.8637(4) 0.0446(12) Uani 1 1 d . . . . .
H17 H 0.077894 0.808550 0.869586 0.054 Uiso 1 1 calc R U . . .
C18 C -0.0237(4) 0.9772(4) 0.8098(3) 0.0378(10) Uani 1 1 d . . . . .
C19 C -0.0312(4) 1.0915(4) 0.8020(4) 0.0429(11) Uani 1 1 d . . . . .
H19 H -0.094913 1.154244 0.765497 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0528(4) 1.1153(4) 0.8468(4) 0.0410(11) Uani 1 1 d . . . . .
H20 H 0.046685 1.193242 0.840563 0.049 Uiso 1 1 calc R U . . .
C21 C -0.1158(5) 0.9522(4) 0.7607(4) 0.0536(13) Uani 1 1 d . . . . .
H21A H -0.198797 0.988224 0.794366 0.080 Uiso 1 1 calc R U . . .
H21B H -0.094498 0.867905 0.772230 0.080 Uiso 1 1 calc R U . . .
H21C H -0.113429 0.984492 0.683971 0.080 Uiso 1 1 calc R U . . .
Ru2 Ru 1.000000 0.500000 0.500000 0.02168(12) Uani 1 2 d S . P . .
O3 O 1.1816(2) 0.4795(2) 0.5135(2) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.9653(3) 0.8432(2) 0.5097(2) 0.0314(7) Uani 1 1 d . . . . .
N3 N 0.9535(3) 0.6795(3) 0.4831(2) 0.0244(7) Uani 1 1 d . . . . .
N4 N 1.0765(3) 0.5088(3) 0.2525(3) 0.0340(8) Uani 1 1 d . . . . .
C22 C 1.2119(4) 0.5473(3) 0.5555(3) 0.0241(8) Uani 1 1 d . . . . .
C23 C 1.3339(4) 0.5061(3) 0.5871(3) 0.0315(10) Uani 1 1 d . . . . .
H23 H 1.390443 0.432300 0.574351 0.038 Uiso 1 1 calc R U . . .
C24 C 1.3720(4) 0.5697(4) 0.6354(4) 0.0399(11) Uani 1 1 d . . . . .
H24 H 1.453906 0.538836 0.654968 0.048 Uiso 1 1 calc R U . . .
C25 C 1.2925(4) 0.6793(4) 0.6562(4) 0.0405(11) Uani 1 1 d . . . . .
H25 H 1.318803 0.721282 0.691944 0.049 Uiso 1 1 calc R U . . .
C26 C 1.1754(4) 0.7247(3) 0.6238(3) 0.0332(10) Uani 1 1 d . . . . .
H26 H 1.121448 0.799228 0.636695 0.040 Uiso 1 1 calc R U . . .
C27 C 1.1329(4) 0.6631(3) 0.5715(3) 0.0265(9) Uani 1 1 d . . . . .
C28 C 1.0173(4) 0.7225(3) 0.5234(3) 0.0251(9) Uani 1 1 d . . . . .
C29 C 0.8620(4) 0.8757(3) 0.4551(3) 0.0304(9) Uani 1 1 d . . . . .
C30 C 0.7785(4) 0.9870(3) 0.4241(4) 0.0412(11) Uani 1 1 d . . . . .
H30 H 0.784868 1.053528 0.439487 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6841(4) 0.9949(4) 0.3686(4) 0.0470(12) Uani 1 1 d . . . . .
H31 H 0.624788 1.069474 0.344382 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6739(4) 0.8962(4) 0.3474(4) 0.0425(11) Uani 1 1 d . . . . .
H32 H 0.608390 0.905338 0.309195 0.051 Uiso 1 1 calc R U . . .
C33 C 0.7594(4) 0.7840(3) 0.3819(3) 0.0338(10) Uani 1 1 d . . . . .
H33 H 0.752700 0.716870 0.368213 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8538(4) 0.7757(3) 0.4367(3) 0.0253(8) Uani 1 1 d . . . . .
C35 C 1.0436(3) 0.5094(3) 0.3427(3) 0.0260(9) Uani 1 1 d . . . . .
C36 C 1.1145(4) 0.4777(4) 0.1511(3) 0.0320(9) Uani 1 1 d . . . . .
C37 C 1.1665(4) 0.5439(4) 0.0690(3) 0.0418(11) Uani 1 1 d . . . . .
H37 H 1.175285 0.611286 0.079952 0.050 Uiso 1 1 calc R U . . .
C38 C 1.2056(5) 0.5088(5) -0.0300(4) 0.0508(13) Uani 1 1 d . . . . .
H38 H 1.240782 0.553393 -0.086023 0.061 Uiso 1 1 calc R U . . .
C39 C 1.1941(4) 0.4101(4) -0.0481(3) 0.0399(11) Uani 1 1 d . . . . .
C40 C 1.1412(5) 0.3473(4) 0.0357(4) 0.0470(12) Uani 1 1 d . . . . .
H40 H 1.132010 0.280012 0.025091 0.056 Uiso 1 1 calc R U . . .
C41 C 1.1014(4) 0.3800(4) 0.1347(3) 0.0413(11) Uani 1 1 d . . . . .
H41 H 1.065651 0.335609 0.190422 0.050 Uiso 1 1 calc R U . . .
C42 C 1.2344(5) 0.3737(5) -0.1561(4) 0.0616(15) Uani 1 1 d . . . . .
H42A H 1.230566 0.296928 -0.150330 0.092 Uiso 1 1 calc R U . . .
H42B H 1.319078 0.369876 -0.178696 0.092 Uiso 1 1 calc R U . . .
H42C H 1.179682 0.430705 -0.208714 0.092 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
Ru1 C14 1.986(4) 2_677 ?
Ru1 C14 1.986(4) . ?
Ru1 O1 2.074(2) . ?
Ru1 O1 2.074(2) 2_677 ?
Ru1 N1 2.084(3) 2_677 ?
Ru1 N1 2.084(3) . ?
O1 C1 1.305(4) . ?
O2 C7 1.369(4) . ?
O2 C8 1.389(5) . ?
N1 C7 1.307(4) . ?
N1 C13 1.410(5) . ?
N2 C14 1.164(5) . ?
N2 C15 1.405(5) . ?
C1 C6 1.402(5) . ?
C1 C2 1.411(5) . ?
C2 C3 1.369(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.368(6) . ?
C4 H4 0.9400 . ?
C5 C6 1.415(5) . ?
C5 H5 0.9400 . ?
C6 C7 1.443(5) . ?
C8 C9 1.369(6) . ?
C8 C13 1.379(5) . ?
C9 C10 1.367(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9400 . ?
C15 C16 1.372(6) . ?
C15 C20 1.375(6) . ?
C16 C17 1.387(6) . ?
C16 H16 0.9400 . ?
C17 C18 1.380(6) . ?
C17 H17 0.9400 . ?
C18 C19 1.387(6) . ?
C18 C21 1.508(6) . ?
C19 C20 1.383(6) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
Ru2 C35 1.981(4) . ?
Ru2 C35 1.981(4) 2_766 ?
Ru2 N3 2.072(3) 2_766 ?
Ru2 N3 2.072(3) . ?
Ru2 O3 2.078(3) 2_766 ?
Ru2 O3 2.078(3) . ?
O3 C22 1.298(4) . ?
O4 C28 1.377(4) . ?
O4 C29 1.379(5) . ?
N3 C28 1.311(5) . ?
N3 C34 1.405(5) . ?
N4 C35 1.157(5) . ?
N4 C36 1.398(5) . ?
C22 C23 1.416(5) . ?
C22 C27 1.431(5) . ?
C23 C24 1.361(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.390(6) . ?
C24 H24 0.9400 . ?
C25 C26 1.364(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.407(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.434(5) . ?
C29 C30 1.368(5) . ?
C29 C34 1.380(5) . ?
C30 C31 1.381(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.390(6) . ?
C31 H31 0.9400 . ?
C32 C33 1.392(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9400 . ?
C36 C41 1.368(6) . ?
C36 C37 1.386(5) . ?
C37 C38 1.390(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.380(7) . ?
C38 H38 0.9400 . ?
C39 C40 1.378(6) . ?
C39 C42 1.507(6) . ?
C40 C41 1.379(6) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?

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
C14 Ru1 C14 180.0 2_677 . ?
C14 Ru1 O1 86.56(13) 2_677 . ?
C14 Ru1 O1 93.44(13) . . ?
C14 Ru1 O1 93.44(13) 2_677 2_677 ?
C14 Ru1 O1 86.56(13) . 2_677 ?
O1 Ru1 O1 180.0 . 2_677 ?
C14 Ru1 N1 81.77(14) 2_677 2_677 ?
C14 Ru1 N1 98.24(14) . 2_677 ?
O1 Ru1 N1 92.39(11) . 2_677 ?
O1 Ru1 N1 87.61(11) 2_677 2_677 ?
C14 Ru1 N1 98.23(14) 2_677 . ?
C14 Ru1 N1 81.76(14) . . ?
O1 Ru1 N1 87.61(11) . . ?
O1 Ru1 N1 92.39(11) 2_677 . ?
N1 Ru1 N1 180.00(5) 2_677 . ?
C1 O1 Ru1 126.3(2) . . ?
C7 O2 C8 105.2(3) . . ?
C7 N1 C13 106.0(3) . . ?
C7 N1 Ru1 122.3(3) . . ?
C13 N1 Ru1 130.7(2) . . ?
C14 N2 C15 164.9(4) . . ?
O1 C1 C6 125.4(3) . . ?
O1 C1 C2 117.4(4) . . ?
C6 C1 C2 117.1(3) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 119.8(4) . . ?
C1 C6 C7 121.8(3) . . ?
C5 C6 C7 118.3(4) . . ?
N1 C7 O2 113.2(3) . . ?
N1 C7 C6 129.4(3) . . ?
O2 C7 C6 117.5(3) . . ?
C9 C8 C13 124.3(4) . . ?
C9 C8 O2 127.8(4) . . ?
C13 C8 O2 107.8(3) . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 H9 122.1 . . ?
C8 C9 H9 122.1 . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 116.4(4) . . ?
C11 C12 H12 121.8 . . ?
C13 C12 H12 121.8 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 N1 107.7(3) . . ?
C12 C13 N1 132.4(4) . . ?
N2 C14 Ru1 166.2(4) . . ?
C16 C15 C20 121.1(4) . . ?
C16 C15 N2 118.8(4) . . ?
C20 C15 N2 120.0(4) . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 C21 120.8(4) . . ?
C19 C18 C21 121.2(4) . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C15 C20 C19 118.8(4) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 Ru2 C35 180.0 . 2_766 ?
C35 Ru2 N3 88.66(13) . 2_766 ?
C35 Ru2 N3 91.34(13) 2_766 2_766 ?
C35 Ru2 N3 91.34(13) . . ?
C35 Ru2 N3 88.66(13) 2_766 . ?
N3 Ru2 N3 180.0 2_766 . ?
C35 Ru2 O3 91.94(13) . 2_766 ?
C35 Ru2 O3 88.06(13) 2_766 2_766 ?
N3 Ru2 O3 87.65(11) 2_766 2_766 ?
N3 Ru2 O3 92.35(11) . 2_766 ?
C35 Ru2 O3 88.06(13) . . ?
C35 Ru2 O3 91.94(13) 2_766 . ?
N3 Ru2 O3 92.35(11) 2_766 . ?
N3 Ru2 O3 87.65(11) . . ?
O3 Ru2 O3 180.0 2_766 . ?
C22 O3 Ru2 124.6(2) . . ?
C28 O4 C29 105.2(3) . . ?
C28 N3 C34 106.9(3) . . ?
C28 N3 Ru2 121.9(3) . . ?
C34 N3 Ru2 131.2(3) . . ?
C35 N4 C36 164.5(4) . . ?
O3 C22 C23 118.4(3) . . ?
O3 C22 C27 125.6(3) . . ?
C23 C22 C27 116.0(3) . . ?
C24 C23 C22 122.2(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.0(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C22 119.7(4) . . ?
C26 C27 C28 119.4(3) . . ?
C22 C27 C28 120.5(3) . . ?
N3 C28 O4 112.3(3) . . ?
N3 C28 C27 129.4(3) . . ?
O4 C28 C27 118.2(3) . . ?
C30 C29 O4 127.3(4) . . ?
C30 C29 C34 124.0(4) . . ?
O4 C29 C34 108.6(3) . . ?
C29 C30 C31 115.4(4) . . ?
C29 C30 H30 122.3 . . ?
C31 C30 H30 122.3 . . ?
C30 C31 C32 122.1(4) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 117.2(4) . . ?
C34 C33 H33 121.4 . . ?
C32 C33 H33 121.4 . . ?
C33 C34 C29 120.3(4) . . ?
C33 C34 N3 132.7(3) . . ?
C29 C34 N3 107.0(3) . . ?
N4 C35 Ru2 175.4(4) . . ?
C41 C36 C37 120.5(4) . . ?
C41 C36 N4 119.1(4) . . ?
C37 C36 N4 120.5(4) . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 121.8(4) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 C42 121.0(5) . . ?
C38 C39 C42 121.5(4) . . ?
C39 C40 C41 122.1(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C40 119.5(4) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.093



