# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ru_dmatrpy_dmobpy_Cl
_database_code_depnum_ccdc_archive 'CCDC 2097399'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2022-03-07 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H28 Cl N6 O2 Ru, Cl, 4(H2 O)'
_chemical_formula_sum            'C29 H36 Cl2 N6 O6 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         736.61

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.869(13)
_cell_length_b                   11.422(13)
_cell_length_c                   14.735(17)
_cell_angle_alpha                107.96(2)
_cell_angle_beta                 110.49(2)
_cell_angle_gamma                94.30(3)
_cell_volume                     1595.(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.9058
_cell_measurement_theta_max      29.1367
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756

_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'

_diffrn_reflns_number            110330
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_full        29.11
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_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       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             8564
_reflns_number_gt                7188
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1200
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_number_reflns         8564
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+5.8501P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.604
_refine_diff_density_min         -2.276
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.73987(2) 0.68324(2) 0.35735(2) 0.01214(7) Uani d . . . 1 . .
Cl Cl2 0.96905(7) 0.65051(7) 0.40949(6) 0.01614(14) Uani d . . . 1 . .
N N3 0.7913(2) 0.8329(2) 0.49565(19) 0.0132(5) Uani d . . . 1 . .
C C4 0.7975(3) 0.8274(3) 0.5870(2) 0.0157(5) Uani d . . . 1 . .
H H4 0.776891 0.747396 0.591218 0.019 Uiso calc U . R 1 . .
C C5 0.8330(3) 0.9343(3) 0.6758(2) 0.0180(6) Uani d . . . 1 . .
H H5 0.83617 0.927111 0.739055 0.022 Uiso calc U . R 1 . .
C C6 0.8638(3) 1.0521(3) 0.6703(2) 0.0182(6) Uani d . . . 1 . .
H H6 0.887259 1.126395 0.729537 0.022 Uiso calc U . R 1 . .
C C7 0.8598(3) 1.0591(3) 0.5766(2) 0.0154(5) Uani d . . . 1 . .
H H7 0.881639 1.138256 0.57151 0.019 Uiso calc U . R 1 . .
C C8 0.8232(3) 0.9484(3) 0.4900(2) 0.0137(5) Uani d . . . 1 . .
C C9 0.8184(3) 0.9450(3) 0.3870(2) 0.0133(5) Uani d . . . 1 . .
N N10 0.7853(2) 0.8260(2) 0.31778(19) 0.0126(4) Uani d . . . 1 . .
C C11 0.7757(3) 0.8041(3) 0.2197(2) 0.0140(5) Uani d . . . 1 . .
C C12 0.8025(3) 0.9019(3) 0.1879(2) 0.0163(6) Uani d . . . 1 . .
H H12 0.797491 0.88462 0.119226 0.02 Uiso calc U . R 1 . .
C C13 0.8373(3) 1.0280(3) 0.2584(2) 0.0159(6) Uani d . . . 1 . .
C C14 0.8436(3) 1.0482(3) 0.3602(2) 0.0152(5) Uani d . . . 1 . .
H H14 0.864839 1.131113 0.409307 0.018 Uiso calc U . R 1 . .
C C15 0.7307(3) 0.6680(3) 0.1536(2) 0.0142(5) Uani d . . . 1 . .
C C16 0.7095(3) 0.6219(3) 0.0490(2) 0.0179(6) Uani d . . . 1 . .
H H16 0.725214 0.677637 0.01599 0.021 Uiso calc U . R 1 . .
C C17 0.6650(3) 0.4931(3) -0.0068(2) 0.0211(6) Uani d . . . 1 . .
H H17 0.649315 0.460487 -0.078368 0.025 Uiso calc U . R 1 . .
C C18 0.6439(3) 0.4130(3) 0.0424(2) 0.0195(6) Uani d . . . 1 . .
H H18 0.614918 0.324952 0.005549 0.023 Uiso calc U . R 1 . .
C C19 0.6659(3) 0.4640(3) 0.1474(2) 0.0159(5) Uani d . . . 1 . .
H H19 0.650926 0.408986 0.18115 0.019 Uiso calc U . R 1 . .
N N20 0.7078(2) 0.5892(2) 0.20281(19) 0.0135(5) Uani d . . . 1 . .
N N21 0.8654(3) 1.1258(3) 0.2293(2) 0.0206(5) Uani d . . . 1 . .
C C22 0.8478(4) 1.1022(3) 0.1219(3) 0.0295(8) Uani d . . . 1 . .
H H22A 0.753606 1.064514 0.075983 0.044 Uiso calc U . R 1 . .
H H22B 0.904701 1.044553 0.103255 0.044 Uiso calc U . R 1 . .
H H22C 0.873229 1.181746 0.114331 0.044 Uiso calc U . R 1 . .
C C23 0.8856(4) 1.2561(3) 0.2964(3) 0.0280(8) Uani d . . . 1 . .
H H23A 0.925754 1.312304 0.27108 0.042 Uiso calc U . R 1 . .
H H23B 0.945711 1.267993 0.367389 0.042 Uiso calc U . R 1 . .
H H23C 0.799078 1.275499 0.295707 0.042 Uiso calc U . R 1 . .
N N24 0.5390(2) 0.6844(2) 0.31142(19) 0.0134(5) Uani d . . . 1 . .
C C25 0.4763(3) 0.7666(3) 0.2718(2) 0.0151(5) Uani d . . . 1 . .
H H25 0.529697 0.836457 0.271893 0.018 Uiso calc U . R 1 . .
C C26 0.3381(3) 0.7533(3) 0.2313(2) 0.0158(6) Uani d . . . 1 . .
H H26 0.29817 0.813837 0.205641 0.019 Uiso calc U . R 1 . .
C C27 0.2577(3) 0.6490(3) 0.2287(2) 0.0162(6) Uani d . . . 1 . .
C C28 0.3202(3) 0.5652(3) 0.2717(2) 0.0163(6) Uani d . . . 1 . .
H H28 0.268388 0.495551 0.273144 0.02 Uiso calc U . R 1 . .
C C29 0.4609(3) 0.5855(3) 0.3128(2) 0.0145(5) Uani d . . . 1 . .
C C30 0.5356(3) 0.5029(3) 0.3609(2) 0.0147(5) Uani d . . . 1 . .
C C31 0.4729(3) 0.4013(3) 0.3725(3) 0.0204(6) Uani d . . . 1 . .
H H31 0.377794 0.379992 0.346603 0.025 Uiso calc U . R 1 . .
C C32 0.5515(3) 0.3303(3) 0.4227(3) 0.0194(6) Uani d . . . 1 . .
C C33 0.6908(3) 0.3666(3) 0.4619(3) 0.0183(6) Uani d . . . 1 . .
H H33 0.746927 0.322624 0.498894 0.022 Uiso calc U . R 1 . .
C C34 0.7460(3) 0.4683(3) 0.4458(2) 0.0156(5) Uani d . . . 1 . .
H H34 0.84095 0.491892 0.472045 0.019 Uiso calc U . R 1 . .
N N35 0.6722(2) 0.5354(2) 0.39515(19) 0.0126(4) Uani d . . . 1 . .
O O36 0.1231(2) 0.6358(2) 0.18235(19) 0.0205(5) Uani d . . . 1 . .
C C37 0.0390(3) 0.5239(3) 0.1740(3) 0.0238(7) Uani d . . . 1 . .
H H37A -0.054711 0.519416 0.13132 0.036 Uiso calc U . R 1 . .
H H37B 0.046978 0.528402 0.243414 0.036 Uiso calc U . R 1 . .
H H37C 0.068454 0.44877 0.141785 0.036 Uiso calc U . R 1 . .
O O38 0.4822(2) 0.2319(3) 0.4290(2) 0.0302(6) Uani d . . . 1 . .
C C39 0.5553(4) 0.1444(4) 0.4645(3) 0.0293(8) Uani d . . . 1 . .
H H39A 0.492293 0.073108 0.457679 0.044 Uiso calc U . R 1 . .
H H39B 0.616308 0.186178 0.537501 0.044 Uiso calc U . R 1 . .
H H39C 0.607333 0.114213 0.422721 0.044 Uiso calc U . R 1 . .
Cl Cl1R -0.22562(14) 0.76774(11) -0.12215(9) 0.0456(3) Uani d . . . 1 . .
O O1W 0.2657(4) 0.9659(3) 0.1264(3) 0.0467(8) Uani d . . . 1 . .
H H1WA 0.255778 1.040994 0.125314 0.07 Uiso d U . R 1 . .
H H1WB 0.182198 0.918867 0.083225 0.07 Uiso d U . R 1 . .
O O2W 0.0406(4) 0.7856(5) 0.0472(4) 0.0872(17) Uani d . . . 1 . .
H H2WA 0.030284 0.72803 0.072655 0.131 Uiso d U . R 1 . .
H H2WB -0.03506 0.782268 -0.001366 0.131 Uiso d U . R 1 . .
O O3W 0.5031(5) 0.9376(4) 0.1113(4) 0.0764(13) Uani d . . . 1 . .
H H3WA 0.418619 0.928315 0.101226 0.115 Uiso d U . R 1 . .
H H3WB 0.503111 0.916318 0.049327 0.115 Uiso d U . R 1 . .
O O4W 0.5093(5) 1.1808(4) 0.0990(4) 0.0748(14) Uani d . . . 1 . .
H H4WA 0.516024 1.11328 0.114431 0.112 Uiso d U . R 1 . .
H H4WB 0.443174 1.21113 0.110954 0.112 Uiso d U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N10 . 1.977(3) ?
Ru1 N24 . 2.050(3) ?
Ru1 N3 . 2.073(3) ?
Ru1 N20 . 2.084(3) ?
Ru1 N35 . 2.093(3) ?
Ru1 Cl2 . 2.431(3) ?
N3 C4 . 1.346(4) ?
N3 C8 . 1.374(4) ?
C4 C5 . 1.394(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.396(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.393(5) ?
C6 H6 . 0.95 ?
C7 C8 . 1.399(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.488(4) ?
C9 N10 . 1.353(4) ?
C9 C14 . 1.392(4) ?
N10 C11 . 1.353(4) ?
C11 C12 . 1.386(4) ?
C11 C15 . 1.491(4) ?
C12 C13 . 1.421(4) ?
C12 H12 . 0.95 ?
C13 N21 . 1.364(4) ?
C13 C14 . 1.421(5) ?
C14 H14 . 0.95 ?
C15 N20 . 1.376(4) ?
C15 C16 . 1.393(4) ?
C16 C17 . 1.394(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(5) ?
C17 H17 . 0.95 ?
C18 C19 . 1.398(5) ?
C18 H18 . 0.95 ?
C19 N20 . 1.357(4) ?
C19 H19 . 0.95 ?
N21 C22 . 1.460(5) ?
N21 C23 . 1.460(4) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
N24 C25 . 1.357(4) ?
N24 C29 . 1.371(4) ?
C25 C26 . 1.385(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.406(4) ?
C26 H26 . 0.95 ?
C27 O36 . 1.354(4) ?
C27 C28 . 1.396(4) ?
C28 C29 . 1.403(4) ?
C28 H28 . 0.95 ?
C29 C30 . 1.475(4) ?
C30 N35 . 1.369(4) ?
C30 C31 . 1.387(4) ?
C31 C32 . 1.402(4) ?
C31 H31 . 0.95 ?
C32 O38 . 1.351(4) ?
C32 C33 . 1.395(5) ?
C33 C34 . 1.390(4) ?
C33 H33 . 0.95 ?
C34 N35 . 1.347(4) ?
C34 H34 . 0.95 ?
O36 C37 . 1.460(4) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
O38 C39 . 1.433(4) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
O1W H1WA . 0.877 ?
O1W H1WB . 0.9101 ?
O2W H2WA . 0.87 ?
O2W H2WB . 0.87 ?
O3W H3WA . 0.87 ?
O3W H3WB . 0.87 ?
O4W H4WA . 0.87 ?
O4W H4WB . 0.87 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N10 Ru1 N24 . . 95.41(11) ?
N10 Ru1 N3 . . 78.92(13) ?
N24 Ru1 N3 . . 93.52(10) ?
N10 Ru1 N20 . . 79.38(12) ?
N24 Ru1 N20 . . 89.00(10) ?
N3 Ru1 N20 . . 158.29(10) ?
N10 Ru1 N35 . . 174.25(10) ?
N24 Ru1 N35 . . 78.86(11) ?
N3 Ru1 N35 . . 100.80(13) ?
N20 Ru1 N35 . . 100.84(12) ?
N10 Ru1 Cl2 . . 92.34(9) ?
N24 Ru1 Cl2 . . 171.69(7) ?
N3 Ru1 Cl2 . . 90.91(8) ?
N20 Ru1 Cl2 . . 89.48(8) ?
N35 Ru1 Cl2 . . 93.41(9) ?
C4 N3 C8 . . 118.7(3) ?
C4 N3 Ru1 . . 127.2(2) ?
C8 N3 Ru1 . . 114.1(2) ?
N3 C4 C5 . . 122.7(3) ?
N3 C4 H4 . . 118.7 ?
C5 C4 H4 . . 118.7 ?
C4 C5 C6 . . 119.0(3) ?
C4 C5 H5 . . 120.5 ?
C6 C5 H5 . . 120.5 ?
C7 C6 C5 . . 119.0(3) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 C8 . . 119.5(3) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
N3 C8 C7 . . 121.2(3) ?
N3 C8 C9 . . 114.9(2) ?
C7 C8 C9 . . 123.9(3) ?
N10 C9 C14 . . 121.5(3) ?
N10 C9 C8 . . 112.1(3) ?
C14 C9 C8 . . 126.4(3) ?
C11 N10 C9 . . 120.6(3) ?
C11 N10 Ru1 . . 119.5(2) ?
C9 N10 Ru1 . . 119.9(2) ?
N10 C11 C12 . . 121.3(3) ?
N10 C11 C15 . . 112.6(3) ?
C12 C11 C15 . . 126.1(3) ?
C11 C12 C13 . . 119.7(3) ?
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
N21 C13 C12 . . 120.8(3) ?
N21 C13 C14 . . 121.5(3) ?
C12 C13 C14 . . 117.7(3) ?
C9 C14 C13 . . 119.2(3) ?
C9 C14 H14 . . 120.4 ?
C13 C14 H14 . . 120.4 ?
N20 C15 C16 . . 121.4(3) ?
N20 C15 C11 . . 115.1(3) ?
C16 C15 C11 . . 123.5(3) ?
C15 C16 C17 . . 119.2(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 119.8(3) ?
C18 C17 H17 . . 120.1 ?
C16 C17 H17 . . 120.1 ?
C17 C18 C19 . . 118.8(3) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
N20 C19 C18 . . 122.4(3) ?
N20 C19 H19 . . 118.8 ?
C18 C19 H19 . . 118.8 ?
C19 N20 C15 . . 118.4(3) ?
C19 N20 Ru1 . . 128.1(2) ?
C15 N20 Ru1 . . 113.5(2) ?
C13 N21 C22 . . 119.9(3) ?
C13 N21 C23 . . 121.4(3) ?
C22 N21 C23 . . 117.5(3) ?
N21 C22 H22A . . 109.5 ?
N21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N21 C23 H23A . . 109.5 ?
N21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 N24 C29 . . 117.9(3) ?
C25 N24 Ru1 . . 126.1(2) ?
C29 N24 Ru1 . . 115.7(2) ?
N24 C25 C26 . . 122.9(3) ?
N24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C27 . . 119.2(3) ?
C25 C26 H26 . . 120.4 ?
C27 C26 H26 . . 120.4 ?
O36 C27 C28 . . 124.3(3) ?
O36 C27 C26 . . 116.9(3) ?
C28 C27 C26 . . 118.7(3) ?
C27 C28 C29 . . 119.0(3) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
N24 C29 C28 . . 122.2(3) ?
N24 C29 C30 . . 115.1(3) ?
C28 C29 C30 . . 122.8(3) ?
N35 C30 C31 . . 122.3(3) ?
N35 C30 C29 . . 114.8(3) ?
C31 C30 C29 . . 122.8(3) ?
C30 C31 C32 . . 119.3(3) ?
C30 C31 H31 . . 120.4 ?
C32 C31 H31 . . 120.4 ?
O38 C32 C33 . . 126.1(3) ?
O38 C32 C31 . . 115.3(3) ?
C33 C32 C31 . . 118.6(3) ?
C34 C33 C32 . . 118.7(3) ?
C34 C33 H33 . . 120.7 ?
C32 C33 H33 . . 120.7 ?
N35 C34 C33 . . 123.6(3) ?
N35 C34 H34 . . 118.2 ?
C33 C34 H34 . . 118.2 ?
C34 N35 C30 . . 117.4(3) ?
C34 N35 Ru1 . . 128.0(2) ?
C30 N35 Ru1 . . 114.56(19) ?
C27 O36 C37 . . 117.2(2) ?
O36 C37 H37A . . 109.5 ?
O36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
O36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C32 O38 C39 . . 117.9(3) ?
O38 C39 H39A . . 109.5 ?
O38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
O38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
H1WA O1W H1WB . . 101.7 ?
H2WA O2W H2WB . . 109.5 ?
H3WA O3W H3WB . . 104.5 ?
H4WA O4W H4WB . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 N3 C4 C5 . . . . 1.0(4) ?
Ru1 N3 C4 C5 . . . . -179.8(2) ?
N3 C4 C5 C6 . . . . -0.2(5) ?
C4 C5 C6 C7 . . . . -0.8(4) ?
C5 C6 C7 C8 . . . . 0.9(4) ?
C4 N3 C8 C7 . . . . -0.8(4) ?
Ru1 N3 C8 C7 . . . . 179.8(2) ?
C4 N3 C8 C9 . . . . 177.9(3) ?
Ru1 N3 C8 C9 . . . . -1.5(3) ?
C6 C7 C8 N3 . . . . -0.1(4) ?
C6 C7 C8 C9 . . . . -178.6(3) ?
N3 C8 C9 N10 . . . . -1.2(4) ?
C7 C8 C9 N10 . . . . 177.5(3) ?
N3 C8 C9 C14 . . . . 178.8(3) ?
C7 C8 C9 C14 . . . . -2.6(5) ?
C14 C9 N10 C11 . . . . -0.1(4) ?
C8 C9 N10 C11 . . . . 179.9(2) ?
C14 C9 N10 Ru1 . . . . -176.4(2) ?
C8 C9 N10 Ru1 . . . . 3.6(3) ?
C9 N10 C11 C12 . . . . 1.6(4) ?
Ru1 N10 C11 C12 . . . . 177.9(2) ?
C9 N10 C11 C15 . . . . -176.7(2) ?
Ru1 N10 C11 C15 . . . . -0.4(3) ?
N10 C11 C12 C13 . . . . -1.6(4) ?
C15 C11 C12 C13 . . . . 176.4(3) ?
C11 C12 C13 N21 . . . . 179.4(3) ?
C11 C12 C13 C14 . . . . 0.2(4) ?
N10 C9 C14 C13 . . . . -1.4(4) ?
C8 C9 C14 C13 . . . . 178.7(3) ?
N21 C13 C14 C9 . . . . -177.9(3) ?
C12 C13 C14 C9 . . . . 1.2(4) ?
N10 C11 C15 N20 . . . . -0.4(4) ?
C12 C11 C15 N20 . . . . -178.6(3) ?
N10 C11 C15 C16 . . . . 178.1(3) ?
C12 C11 C15 C16 . . . . 0.0(5) ?
N20 C15 C16 C17 . . . . -0.4(5) ?
C11 C15 C16 C17 . . . . -178.9(3) ?
C15 C16 C17 C18 . . . . -0.6(5) ?
C16 C17 C18 C19 . . . . 1.0(5) ?
C17 C18 C19 N20 . . . . -0.3(5) ?
C18 C19 N20 C15 . . . . -0.7(4) ?
C18 C19 N20 Ru1 . . . . 177.8(2) ?
C16 C15 N20 C19 . . . . 1.1(4) ?
C11 C15 N20 C19 . . . . 179.7(3) ?
C16 C15 N20 Ru1 . . . . -177.6(2) ?
C11 C15 N20 Ru1 . . . . 0.9(3) ?
C12 C13 N21 C22 . . . . 5.6(5) ?
C14 C13 N21 C22 . . . . -175.3(3) ?
C12 C13 N21 C23 . . . . 172.6(3) ?
C14 C13 N21 C23 . . . . -8.2(5) ?
C29 N24 C25 C26 . . . . -1.3(4) ?
Ru1 N24 C25 C26 . . . . 172.3(2) ?
N24 C25 C26 C27 . . . . -1.3(5) ?
C25 C26 C27 O36 . . . . -175.8(3) ?
C25 C26 C27 C28 . . . . 3.0(4) ?
O36 C27 C28 C29 . . . . 176.6(3) ?
C26 C27 C28 C29 . . . . -2.2(4) ?
C25 N24 C29 C28 . . . . 2.2(4) ?
Ru1 N24 C29 C28 . . . . -172.1(2) ?
C25 N24 C29 C30 . . . . -177.5(3) ?
Ru1 N24 C29 C30 . . . . 8.2(3) ?
C27 C28 C29 N24 . . . . -0.5(5) ?
C27 C28 C29 C30 . . . . 179.2(3) ?
N24 C29 C30 N35 . . . . -1.4(4) ?
C28 C29 C30 N35 . . . . 178.9(3) ?
N24 C29 C30 C31 . . . . 177.5(3) ?
C28 C29 C30 C31 . . . . -2.2(5) ?
N35 C30 C31 C32 . . . . 1.3(5) ?
C29 C30 C31 C32 . . . . -177.5(3) ?
C30 C31 C32 O38 . . . . -178.9(3) ?
C30 C31 C32 C33 . . . . 1.6(5) ?
O38 C32 C33 C34 . . . . 178.0(3) ?
C31 C32 C33 C34 . . . . -2.6(5) ?
C32 C33 C34 N35 . . . . 0.7(5) ?
C33 C34 N35 C30 . . . . 2.1(4) ?
C33 C34 N35 Ru1 . . . . -176.0(2) ?
C31 C30 N35 C34 . . . . -3.1(4) ?
C29 C30 N35 C34 . . . . 175.8(3) ?
C31 C30 N35 Ru1 . . . . 175.3(2) ?
C29 C30 N35 Ru1 . . . . -5.9(3) ?
C28 C27 O36 C37 . . . . -2.2(4) ?
C26 C27 O36 C37 . . . . 176.6(3) ?
C33 C32 O38 C39 . . . . -10.3(5) ?
C31 C32 O38 C39 . . . . 170.4(3) ?

