# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2262838'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2023-05-14 deposited with the CCDC.	2023-08-17 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            'C53 H40 N2 O2 P2 Ru'
_chemical_formula_weight         899.88

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'
P P 0.1023 0.0942 '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           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.2738(15)
_cell_length_b                   15.3551(11)
_cell_length_c                   9.8021(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.739(2)
_cell_angle_gamma                90
_cell_volume                     2364.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8543
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.440
_shelx_estimated_absorpt_T_min   0.6510
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17746
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.417
_diffrn_reflns_theta_max         26.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4880
_reflns_number_gt                4605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4880
_refine_ls_number_parameters     305
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_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 0.57739(2) 0.500000 0.66359(2) 0.02740(12) Uani 1 2 d S T P . .
P1 P 0.57179(10) 0.65464(6) 0.67621(17) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.4502(3) 0.500000 0.6345(5) 0.0366(10) Uani 1 2 d S T P . .
O2 O 0.7169(4) 0.500000 1.0058(6) 0.0649(16) Uani 1 2 d S T P . .
N1 N 0.4981(4) 0.500000 0.4195(7) 0.0321(14) Uani 1 2 d S T P . .
N2 N 0.5294(3) 0.500000 0.3293(6) 0.0389(12) Uani 1 2 d S T P . .
C1 C 0.6627(4) 0.500000 0.5870(7) 0.0354(14) Uani 1 2 d S T P . .
C2 C 0.7502(4) 0.500000 0.6630(8) 0.0478(17) Uani 1 2 d S T P . .
H2 H 0.781517 0.500000 0.773390 0.057 Uiso 1 2 calc R U P . .
C3 C 0.7933(5) 0.500000 0.5806(11) 0.065(2) Uani 1 2 d S T P . .
H3 H 0.852477 0.500000 0.636242 0.078 Uiso 1 2 calc R U P . .
C4 C 0.7484(6) 0.500000 0.4141(10) 0.064(2) Uani 1 2 d S T P . .
H4 H 0.777618 0.500000 0.359439 0.076 Uiso 1 2 calc R U P . .
C5 C 0.6613(5) 0.500000 0.3328(9) 0.0527(19) Uani 1 2 d S T P . .
H5 H 0.630660 0.500000 0.222414 0.063 Uiso 1 2 calc R U P . .
C6 C 0.6185(4) 0.500000 0.4195(8) 0.0383(15) Uani 1 2 d S T P . .
C7 C 0.4095(4) 0.500000 0.3606(7) 0.0339(14) Uani 1 2 d S T P . .
C8 C 0.3915(4) 0.500000 0.4844(7) 0.0323(13) Uani 1 2 d S T P . .
C9 C 0.3050(4) 0.500000 0.4434(8) 0.0398(14) Uani 1 2 d S T P . .
H9 H 0.291860 0.500000 0.523381 0.048 Uiso 1 2 calc R U P . .
C10 C 0.2412(5) 0.500000 0.2898(8) 0.0486(16) Uani 1 2 d S T P . .
H10 H 0.185089 0.500000 0.266905 0.058 Uiso 1 2 calc R U P . .
C11 C 0.2575(5) 0.500000 0.1616(9) 0.0491(17) Uani 1 2 d S T P . .
C12 C 0.1889(7) 0.500000 -0.0013(12) 0.083(3) Uani 1 2 d S T P . .
H12 H 0.133240 0.500000 -0.022025 0.100 Uiso 1 2 calc R U P . .
C13 C 0.2015(7) 0.500000 -0.1237(9) 0.088(3) Uani 1 2 d S T P . .
H13 H 0.156456 0.500000 -0.228181 0.106 Uiso 1 2 calc R U P . .
C14 C 0.2892(6) 0.500000 -0.0848(9) 0.070(2) Uani 1 2 d S T P . .
H14 H 0.299919 0.500000 -0.167930 0.084 Uiso 1 2 calc R U P . .
C15 C 0.3583(5) 0.500000 0.0691(8) 0.0544(19) Uani 1 2 d S T P . .
H15 H 0.413505 0.500000 0.087224 0.065 Uiso 1 2 calc R U P . .
C16 C 0.3445(4) 0.500000 0.1982(7) 0.0394(15) Uani 1 2 d S T P . .
C17 C 0.6614(5) 0.500000 0.8763(8) 0.0333(17) Uani 1 2 d S T P . .
C18 C 0.4753(3) 0.7055(3) 0.5176(5) 0.0367(10) Uani 1 1 d . . . . .
C19 C 0.4188(4) 0.7511(4) 0.5436(7) 0.0582(14) Uani 1 1 d . . . . .
H19 H 0.429802 0.756836 0.646857 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3468(4) 0.7884(5) 0.4219(9) 0.088(2) Uani 1 1 d . . . . .
H20 H 0.309949 0.819042 0.443460 0.106 Uiso 1 1 calc R U . . .
C21 C 0.3288(4) 0.7805(5) 0.2679(8) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.280117 0.806213 0.185317 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3828(5) 0.7348(4) 0.2372(6) 0.0717(17) Uani 1 1 d . . . . .
H22 H 0.370775 0.728687 0.133310 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4557(4) 0.6975(3) 0.3609(5) 0.0523(13) Uani 1 1 d . . . . .
H23 H 0.492176 0.666476 0.338827 0.063 Uiso 1 1 calc R U . . .
C24 C 0.5734(3) 0.6899(3) 0.8561(5) 0.0360(10) Uani 1 1 d . . . . .
C25 C 0.6116(4) 0.7673(3) 0.9318(6) 0.0565(14) Uani 1 1 d . . . . .
H25 H 0.637549 0.802752 0.891737 0.068 Uiso 1 1 calc R U . . .
C26 C 0.6110(5) 0.7914(4) 1.0667(7) 0.079(2) Uani 1 1 d . . . . .
H26 H 0.638296 0.842503 1.119079 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5714(5) 0.7420(4) 1.1243(6) 0.0687(17) Uani 1 1 d . . . . .
H27 H 0.570355 0.760103 1.213840 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5328(4) 0.6654(3) 1.0509(6) 0.0552(14) Uani 1 1 d . . . . .
H28 H 0.506213 0.631093 1.091075 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5337(3) 0.6394(3) 0.9166(6) 0.0445(12) Uani 1 1 d . . . . .
H29 H 0.507505 0.587542 0.866521 0.053 Uiso 1 1 calc R U . . .
C30 C 0.6567(3) 0.7183(3) 0.6787(5) 0.0382(10) Uani 1 1 d . . . . .
C31 C 0.6414(3) 0.7897(4) 0.5809(6) 0.0558(13) Uani 1 1 d . . . . .
H31 H 0.585730 0.806400 0.509108 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7086(4) 0.8361(4) 0.5895(8) 0.0731(17) Uani 1 1 d . . . . .
H32 H 0.697235 0.883703 0.522910 0.088 Uiso 1 1 calc R U . . .
C33 C 0.7898(4) 0.8139(4) 0.6922(8) 0.0688(16) Uani 1 1 d . . . . .
H33 H 0.834331 0.846027 0.697422 0.083 Uiso 1 1 calc R U . . .
C34 C 0.8065(4) 0.7423(4) 0.7902(7) 0.0662(16) Uani 1 1 d . . . . .
H34 H 0.862511 0.726071 0.860612 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7405(3) 0.6949(4) 0.7843(6) 0.0523(13) Uani 1 1 d . . . . .
H35 H 0.752334 0.647319 0.851184 0.063 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 C17 1.853(7) . ?
Ru1 C1 2.046(6) . ?
Ru1 N1 2.069(6) . ?
Ru1 O1 2.192(4) . ?
Ru1 P1 2.3827(10) 2_565 ?
Ru1 P1 2.3827(10) . ?
P1 C30 1.823(5) . ?
P1 C18 1.826(5) . ?
P1 C24 1.831(4) . ?
O1 C8 1.304(7) . ?
O2 C17 1.151(8) . ?
N1 N2 1.274(7) . ?
N1 C7 1.414(9) . ?
N2 C6 1.400(8) . ?
C1 C2 1.377(9) . ?
C1 C6 1.412(9) . ?
C2 C3 1.386(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.412(8) . ?
C7 C16 1.419(8) . ?
C8 C9 1.418(8) . ?
C9 C10 1.353(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.433(10) . ?
C10 H10 0.9300 . ?
C11 C16 1.440(10) . ?
C11 C12 1.440(12) . ?
C12 C13 1.332(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.445(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(9) . ?
C15 H15 0.9300 . ?
C18 C19 1.375(7) . ?
C18 C23 1.393(6) . ?
C19 C20 1.370(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.384(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.379(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.387(7) . ?
C30 C35 1.388(7) . ?
C31 C32 1.384(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.344(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
C17 Ru1 C1 93.7(3) . . ?
C17 Ru1 N1 171.6(3) . . ?
C1 Ru1 N1 77.9(3) . . ?
C17 Ru1 O1 111.1(3) . . ?
C1 Ru1 O1 155.20(19) . . ?
N1 Ru1 O1 77.3(2) . . ?
C17 Ru1 P1 88.54(4) . 2_565 ?
C1 Ru1 P1 94.59(3) . 2_565 ?
N1 Ru1 P1 92.11(4) . 2_565 ?
O1 Ru1 P1 86.33(4) . 2_565 ?
C17 Ru1 P1 88.54(4) . . ?
C1 Ru1 P1 94.59(3) . . ?
N1 Ru1 P1 92.11(4) . . ?
O1 Ru1 P1 86.33(4) . . ?
P1 Ru1 P1 170.52(6) 2_565 . ?
C30 P1 C18 103.1(2) . . ?
C30 P1 C24 103.6(2) . . ?
C18 P1 C24 103.1(2) . . ?
C30 P1 Ru1 118.44(16) . . ?
C18 P1 Ru1 115.50(15) . . ?
C24 P1 Ru1 111.40(15) . . ?
C8 O1 Ru1 110.7(3) . . ?
N2 N1 C7 122.8(6) . . ?
N2 N1 Ru1 120.4(5) . . ?
C7 N1 Ru1 116.8(4) . . ?
N1 N2 C6 110.5(5) . . ?
C2 C1 C6 116.4(6) . . ?
C2 C1 Ru1 133.9(5) . . ?
C6 C1 Ru1 109.7(5) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C1 121.6(6) . . ?
N2 C6 C5 116.2(6) . . ?
C1 C6 C5 122.3(6) . . ?
C8 C7 N1 111.8(5) . . ?
C8 C7 C16 122.3(6) . . ?
N1 C7 C16 125.9(6) . . ?
O1 C8 C7 123.4(6) . . ?
O1 C8 C9 118.4(5) . . ?
C7 C8 C9 118.2(5) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.9(7) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C16 118.7(6) . . ?
C10 C11 C12 121.3(7) . . ?
C16 C11 C12 120.0(7) . . ?
C13 C12 C11 123.1(10) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 116.2(8) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
C15 C14 C13 123.9(8) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C14 C15 C16 119.6(8) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C7 125.0(6) . . ?
C15 C16 C11 117.3(6) . . ?
C7 C16 C11 117.7(6) . . ?
O2 C17 Ru1 176.2(7) . . ?
C19 C18 C23 117.1(4) . . ?
C19 C18 P1 123.3(4) . . ?
C23 C18 P1 119.5(4) . . ?
C20 C19 C18 122.0(6) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 118.8(4) . . ?
C29 C24 P1 119.5(3) . . ?
C25 C24 P1 121.6(3) . . ?
C26 C25 C24 119.7(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.6(5) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C24 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 118.4(5) . . ?
C31 C30 P1 123.1(4) . . ?
C35 C30 P1 118.6(4) . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.7(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2262839'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2023-05-14 deposited with the CCDC.	2023-08-17 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            'C55 H42 N2 O2 P2 Ru'
_chemical_formula_weight         925.91

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'
P P 0.1023 0.0942 '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                   10.5463(8)
_cell_length_b                   12.0634(9)
_cell_length_c                   17.8689(14)
_cell_angle_alpha                76.220(2)
_cell_angle_beta                 86.297(2)
_cell_angle_gamma                86.034(2)
_cell_volume                     2199.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16400
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      22.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70692
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9000
_reflns_number_gt                7763
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0326P)²+2.5688P] 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         9000
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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 0.62818(2) 0.34241(2) 0.21498(2) 0.03023(8) Uani 1 1 d . . . . .
P1 P 0.68911(8) 0.52627(7) 0.22066(5) 0.03403(19) Uani 1 1 d . . . . .
P2 P 0.55603(8) 0.16695(7) 0.19955(5) 0.03371(19) Uani 1 1 d . . . . .
O1 O 0.6445(3) 0.4217(3) 0.04620(18) 0.0649(8) Uani 1 1 d . . . . .
O2 O 0.8279(2) 0.2678(2) 0.23589(13) 0.0420(5) Uani 1 1 d . . . . .
N1 N 0.6243(3) 0.2896(2) 0.33218(16) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.5248(3) 0.2978(3) 0.37534(17) 0.0473(7) Uani 1 1 d . . . . .
C1 C 0.6369(4) 0.3951(3) 0.1039(3) 0.0498(10) Uani 1 1 d . . . . .
C2 C 0.4434(3) 0.3855(3) 0.2454(2) 0.0451(8) Uani 1 1 d . . . . .
C3 C 0.3394(4) 0.4367(3) 0.2087(2) 0.0484(9) Uani 1 1 d . . . . .
H3 H 0.347714 0.464156 0.155484 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2199(4) 0.4514(4) 0.2449(3) 0.0656(12) Uani 1 1 d . . . . .
H4 H 0.152223 0.487634 0.215934 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2027(4) 0.4117(5) 0.3245(3) 0.0728(14) Uani 1 1 d . . . . .
H5 H 0.123317 0.420976 0.348808 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3034(4) 0.3586(4) 0.3672(2) 0.0608(11) Uani 1 1 d . . . . .
H6 H 0.292595 0.331005 0.420344 0.073 Uiso 1 1 calc R U . . .
C7 C 0.4223(3) 0.3469(3) 0.3295(2) 0.0459(9) Uani 1 1 d . . . . .
C8 C 0.7401(4) 0.2523(3) 0.3661(2) 0.0463(9) Uani 1 1 d . . . . .
C9 C 0.8415(3) 0.2455(3) 0.3101(2) 0.0420(5) Uani 1 1 d . . . . .
C10 C 0.9634(4) 0.2127(4) 0.3397(3) 0.0664(12) Uani 1 1 d . . . . .
H10 H 1.032423 0.204233 0.306054 0.080 Uiso 1 1 calc R U . . .
C11 C 0.9813(4) 0.1932(4) 0.4169(3) 0.0720(13) Uani 1 1 d . . . . .
H11 H 1.063072 0.173885 0.434063 0.086 Uiso 1 1 calc R U . . .
C12 C 0.8796(4) 0.2014(4) 0.4720(3) 0.0617(11) Uani 1 1 d . . . . .
C13 C 0.7603(4) 0.2301(3) 0.4448(2) 0.0541(10) Uani 1 1 d . . . . .
H13 H 0.691596 0.234986 0.479381 0.065 Uiso 1 1 calc R U . . .
C14 C 0.9021(5) 0.1846(4) 0.5560(3) 0.0709(13) Uani 1 1 d . . . . .
C15 C 0.9929(6) 0.1029(5) 0.5910(3) 0.0977(19) Uani 1 1 d . . . . .
H15 H 1.039733 0.057727 0.562403 0.117 Uiso 1 1 calc R U . . .
C16 C 1.0133(7) 0.0889(7) 0.6681(4) 0.112(2) Uani 1 1 d . . . . .
H16 H 1.071915 0.031611 0.690966 0.134 Uiso 1 1 calc R U . . .
C17 C 0.9529(8) 0.1537(7) 0.7115(4) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.972093 0.144576 0.762738 0.136 Uiso 1 1 calc R U . . .
C18 C 0.8593(7) 0.2363(6) 0.6778(3) 0.108(2) Uani 1 1 d . . . . .
H18 H 0.813816 0.281007 0.707318 0.130 Uiso 1 1 calc R U . . .
C19 C 0.8352(6) 0.2509(5) 0.6002(3) 0.0858(16) Uani 1 1 d . . . . .
H19 H 0.773638 0.305688 0.577973 0.103 Uiso 1 1 calc R U . . .
C20 C 0.8278(3) 0.5791(3) 0.15885(18) 0.0379(7) Uani 1 1 d . . . . .
C21 C 0.8557(4) 0.6940(3) 0.1452(2) 0.0511(9) Uani 1 1 d . . . . .
H21 H 0.799908 0.745056 0.164307 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9653(4) 0.7321(4) 0.1037(3) 0.0620(11) Uani 1 1 d . . . . .
H22 H 0.984872 0.808078 0.096263 0.074 Uiso 1 1 calc R U . . .
C23 C 1.0462(4) 0.6570(4) 0.0730(2) 0.0619(11) Uani 1 1 d . . . . .
H23 H 1.119553 0.682971 0.044280 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0186(4) 0.5453(4) 0.0847(2) 0.0567(10) Uani 1 1 d . . . . .
H24 H 1.073003 0.495440 0.063598 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9098(3) 0.5052(3) 0.1280(2) 0.0459(8) Uani 1 1 d . . . . .
H25 H 0.892086 0.428674 0.136123 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7342(3) 0.5377(3) 0.31595(19) 0.0378(7) Uani 1 1 d . . . . .
C27 C 0.8589(4) 0.5499(4) 0.3302(2) 0.0543(10) Uani 1 1 d . . . . .
H27 H 0.920790 0.555356 0.290165 0.065 Uiso 1 1 calc R U . . .
C28 C 0.8934(4) 0.5540(4) 0.4025(3) 0.0691(13) Uani 1 1 d . . . . .
H28 H 0.977828 0.562601 0.411080 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8017(5) 0.5453(4) 0.4620(2) 0.0687(13) Uani 1 1 d . . . . .
H29 H 0.824317 0.547284 0.511097 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6774(4) 0.5336(4) 0.4488(2) 0.0616(11) Uani 1 1 d . . . . .
H30 H 0.615802 0.528928 0.488896 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6428(4) 0.5287(3) 0.3767(2) 0.0502(9) Uani 1 1 d . . . . .
H31 H 0.558393 0.519375 0.368562 0.060 Uiso 1 1 calc R U . . .
C32 C 0.5666(3) 0.6420(3) 0.1925(2) 0.0391(8) Uani 1 1 d . . . . .
C33 C 0.5247(4) 0.7158(3) 0.2379(3) 0.0582(11) Uani 1 1 d . . . . .
H33 H 0.562089 0.710660 0.284439 0.070 Uiso 1 1 calc R U . . .
C34 C 0.4275(5) 0.7978(4) 0.2152(3) 0.0734(14) Uani 1 1 d . . . . .
H34 H 0.399570 0.846492 0.246832 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3726(4) 0.8076(4) 0.1471(3) 0.0637(12) Uani 1 1 d . . . . .
H35 H 0.305856 0.861566 0.132742 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4158(4) 0.7376(3) 0.0996(2) 0.0563(10) Uani 1 1 d . . . . .
H36 H 0.380428 0.745879 0.052073 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5120(4) 0.6548(3) 0.1221(2) 0.0501(9) Uani 1 1 d . . . . .
H37 H 0.540429 0.607125 0.089848 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6508(3) 0.1019(3) 0.12981(18) 0.0361(7) Uani 1 1 d . . . . .
C39 C 0.5975(4) 0.0271(3) 0.0947(2) 0.0469(9) Uani 1 1 d . . . . .
H39 H 0.512344 0.011281 0.105558 0.056 Uiso 1 1 calc R U . . .
C40 C 0.6696(4) -0.0247(4) 0.0436(2) 0.0583(11) Uani 1 1 d . . . . .
H40 H 0.633281 -0.075609 0.020604 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7942(4) -0.0005(4) 0.0272(3) 0.0632(12) Uani 1 1 d . . . . .
H41 H 0.842526 -0.034541 -0.007495 0.076 Uiso 1 1 calc R U . . .
C42 C 0.8487(4) 0.0733(4) 0.0612(3) 0.0666(12) Uani 1 1 d . . . . .
H42 H 0.933647 0.089246 0.049474 0.080 Uiso 1 1 calc R U . . .
C43 C 0.7778(4) 0.1246(3) 0.1133(2) 0.0524(10) Uani 1 1 d . . . . .
H43 H 0.815409 0.173998 0.136911 0.063 Uiso 1 1 calc R U . . .
C44 C 0.5527(4) 0.0508(3) 0.2872(2) 0.0437(8) Uani 1 1 d . . . . .
C45 C 0.4624(4) 0.0559(3) 0.3471(2) 0.0548(10) Uani 1 1 d . . . . .
H45 H 0.402838 0.117436 0.342366 0.066 Uiso 1 1 calc R U . . .
C46 C 0.4619(5) -0.0306(4) 0.4133(2) 0.0729(14) Uani 1 1 d . . . . .
H46 H 0.399666 -0.028452 0.452373 0.087 Uiso 1 1 calc R U . . .
C47 C 0.5512(6) -0.1191(5) 0.4223(3) 0.0809(16) Uani 1 1 d . . . . .
H47 H 0.550520 -0.176482 0.467533 0.097 Uiso 1 1 calc R U . . .
C48 C 0.6425(5) -0.1236(4) 0.3645(3) 0.0734(14) Uani 1 1 d . . . . .
H48 H 0.704194 -0.183573 0.370923 0.088 Uiso 1 1 calc R U . . .
C49 C 0.6432(4) -0.0393(3) 0.2967(2) 0.0563(10) Uani 1 1 d . . . . .
H49 H 0.704618 -0.043237 0.257505 0.068 Uiso 1 1 calc R U . . .
C50 C 0.3964(3) 0.1789(3) 0.16223(19) 0.0358(7) Uani 1 1 d . . . . .
C51 C 0.3750(4) 0.2579(3) 0.0935(2) 0.0479(9) Uani 1 1 d . . . . .
H51 H 0.441766 0.299902 0.067396 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2563(4) 0.2755(4) 0.0630(2) 0.0544(10) Uani 1 1 d . . . . .
H52 H 0.244460 0.327601 0.016120 0.065 Uiso 1 1 calc R U . . .
C53 C 0.1557(4) 0.2167(4) 0.1015(3) 0.0605(11) Uani 1 1 d . . . . .
H53 H 0.074846 0.231584 0.082259 0.073 Uiso 1 1 calc R U . . .
C54 C 0.1752(4) 0.1368(4) 0.1676(3) 0.0645(12) Uani 1 1 d . . . . .
H54 H 0.107739 0.094883 0.192815 0.077 Uiso 1 1 calc R U . . .
C55 C 0.2947(4) 0.1163(3) 0.1987(2) 0.0512(9) Uani 1 1 d . . . . .
H55 H 0.306503 0.060503 0.243929 0.061 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 C1 1.933(5) . ?
Ru1 N1 2.037(3) . ?
Ru1 C2 2.054(4) . ?
Ru1 O2 2.250(2) . ?
Ru1 P1 2.3781(9) . ?
Ru1 P2 2.3797(9) . ?
P1 C20 1.830(4) . ?
P1 C32 1.836(3) . ?
P1 C26 1.836(3) . ?
P2 C38 1.834(3) . ?
P2 C50 1.835(3) . ?
P2 C44 1.836(4) . ?
O1 C1 1.004(4) . ?
O2 C9 1.304(4) . ?
N1 N2 1.274(4) . ?
N1 C8 1.397(4) . ?
N2 C7 1.410(5) . ?
C2 C3 1.350(5) . ?
C2 C7 1.471(5) . ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9300 . ?
C8 C13 1.394(5) . ?
C8 C9 1.429(5) . ?
C9 C10 1.417(5) . ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.422(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(6) . ?
C12 C14 1.498(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.384(7) . ?
C14 C15 1.390(7) . ?
C15 C16 1.377(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.331(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.383(5) . ?
C20 C21 1.398(5) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.379(5) . ?
C26 C31 1.394(5) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.376(5) . ?
C32 C37 1.387(5) . ?
C33 C34 1.384(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.358(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.382(5) . ?
C38 C43 1.384(5) . ?
C39 C40 1.385(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.382(5) . ?
C44 C45 1.396(5) . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.361(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.383(6) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.384(5) . ?
C50 C55 1.390(5) . ?
C51 C52 1.380(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.370(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.353(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.392(6) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?

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 Ru1 N1 178.12(14) . . ?
C1 Ru1 C2 103.39(17) . . ?
N1 Ru1 C2 77.84(13) . . ?
C1 Ru1 O2 100.86(14) . . ?
N1 Ru1 O2 77.93(10) . . ?
C2 Ru1 O2 155.75(13) . . ?
C1 Ru1 P1 87.59(10) . . ?
N1 Ru1 P1 90.99(8) . . ?
C2 Ru1 P1 90.13(10) . . ?
O2 Ru1 P1 91.25(6) . . ?
C1 Ru1 P2 88.24(10) . . ?
N1 Ru1 P2 93.24(8) . . ?
C2 Ru1 P2 87.76(10) . . ?
O2 Ru1 P2 92.64(6) . . ?
P1 Ru1 P2 174.77(3) . . ?
C20 P1 C32 103.04(16) . . ?
C20 P1 C26 102.26(15) . . ?
C32 P1 C26 104.68(15) . . ?
C20 P1 Ru1 115.73(11) . . ?
C32 P1 Ru1 114.59(11) . . ?
C26 P1 Ru1 114.93(11) . . ?
C38 P2 C50 101.85(15) . . ?
C38 P2 C44 102.97(16) . . ?
C50 P2 C44 105.81(16) . . ?
C38 P2 Ru1 115.24(11) . . ?
C50 P2 Ru1 114.17(11) . . ?
C44 P2 Ru1 115.26(11) . . ?
C9 O2 Ru1 107.2(2) . . ?
N2 N1 C8 119.1(3) . . ?
N2 N1 Ru1 123.4(2) . . ?
C8 N1 Ru1 117.2(2) . . ?
N1 N2 C7 109.6(3) . . ?
O1 C1 Ru1 178.1(4) . . ?
C3 C2 C7 113.9(3) . . ?
C3 C2 Ru1 136.9(3) . . ?
C7 C2 Ru1 109.2(3) . . ?
C2 C3 C4 124.8(4) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 N2 117.6(3) . . ?
C6 C7 C2 122.7(3) . . ?
N2 C7 C2 119.8(3) . . ?
C13 C8 N1 125.6(4) . . ?
C13 C8 C9 122.1(3) . . ?
N1 C8 C9 112.2(3) . . ?
O2 C9 C10 119.9(3) . . ?
O2 C9 C8 124.4(3) . . ?
C10 C9 C8 115.7(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 122.5(4) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 C14 121.0(4) . . ?
C11 C12 C14 121.7(4) . . ?
C12 C13 C8 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 118.4(5) . . ?
C19 C14 C12 121.2(5) . . ?
C15 C14 C12 120.5(5) . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 122.9(7) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 118.4(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C14 C19 C18 120.5(6) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 119.0(3) . . ?
C25 C20 P1 120.7(3) . . ?
C21 C20 P1 120.3(3) . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C31 118.6(3) . . ?
C27 C26 P1 121.3(3) . . ?
C31 C26 P1 120.1(3) . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 118.1(3) . . ?
C33 C32 P1 123.5(3) . . ?
C37 C32 P1 118.4(3) . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 120.1(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C39 C38 C43 119.1(3) . . ?
C39 C38 P2 120.5(3) . . ?
C43 C38 P2 120.4(3) . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 119.7(4) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C49 C44 C45 119.1(4) . . ?
C49 C44 P2 120.8(3) . . ?
C45 C44 P2 120.0(3) . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.0(4) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 117.6(3) . . ?
C51 C50 P2 117.5(3) . . ?
C55 C50 P2 124.9(3) . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 121.1(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 120.2(4) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C7 174.4(3) . . . . ?
Ru1 N1 N2 C7 0.4(4) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
Ru1 C2 C3 C4 177.2(3) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 N2 176.7(4) . . . . ?
C5 C6 C7 C2 -2.2(6) . . . . ?
N1 N2 C7 C6 177.7(3) . . . . ?
N1 N2 C7 C2 -3.4(5) . . . . ?
C3 C2 C7 C6 2.4(5) . . . . ?
Ru1 C2 C7 C6 -176.5(3) . . . . ?
C3 C2 C7 N2 -176.5(3) . . . . ?
Ru1 C2 C7 N2 4.6(4) . . . . ?
N2 N1 C8 C13 -5.1(6) . . . . ?
Ru1 N1 C8 C13 169.3(3) . . . . ?
N2 N1 C8 C9 178.7(3) . . . . ?
Ru1 N1 C8 C9 -6.9(4) . . . . ?
Ru1 O2 C9 C10 -171.0(3) . . . . ?
Ru1 O2 C9 C8 8.5(4) . . . . ?
C13 C8 C9 O2 -178.4(3) . . . . ?
N1 C8 C9 O2 -2.0(5) . . . . ?
C13 C8 C9 C10 1.2(6) . . . . ?
N1 C8 C9 C10 177.5(3) . . . . ?
O2 C9 C10 C11 177.4(4) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 1.8(8) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C10 C11 C12 C14 -177.3(5) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C14 C12 C13 C8 176.3(4) . . . . ?
N1 C8 C13 C12 -175.4(4) . . . . ?
C9 C8 C13 C12 0.5(6) . . . . ?
C13 C12 C14 C19 -35.7(7) . . . . ?
C11 C12 C14 C19 141.5(5) . . . . ?
C13 C12 C14 C15 145.5(5) . . . . ?
C11 C12 C14 C15 -37.4(7) . . . . ?
C19 C14 C15 C16 0.6(8) . . . . ?
C12 C14 C15 C16 179.5(5) . . . . ?
C14 C15 C16 C17 -2.6(10) . . . . ?
C15 C16 C17 C18 3.3(11) . . . . ?
C16 C17 C18 C19 -2.1(10) . . . . ?
C15 C14 C19 C18 0.5(8) . . . . ?
C12 C14 C19 C18 -178.4(5) . . . . ?
C17 C18 C19 C14 0.2(9) . . . . ?
C32 P1 C20 C25 -142.4(3) . . . . ?
C26 P1 C20 C25 109.1(3) . . . . ?
Ru1 P1 C20 C25 -16.6(3) . . . . ?
C32 P1 C20 C21 40.7(3) . . . . ?
C26 P1 C20 C21 -67.8(3) . . . . ?
Ru1 P1 C20 C21 166.5(2) . . . . ?
C25 C20 C21 C22 -2.0(6) . . . . ?
P1 C20 C21 C22 175.0(3) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C21 C20 C25 C24 0.6(5) . . . . ?
P1 C20 C25 C24 -176.4(3) . . . . ?
C23 C24 C25 C20 0.7(6) . . . . ?
C20 P1 C26 C27 -16.9(3) . . . . ?
C32 P1 C26 C27 -124.1(3) . . . . ?
Ru1 P1 C26 C27 109.4(3) . . . . ?
C20 P1 C26 C31 166.2(3) . . . . ?
C32 P1 C26 C31 59.0(3) . . . . ?
Ru1 P1 C26 C31 -67.6(3) . . . . ?
C31 C26 C27 C28 -0.5(6) . . . . ?
P1 C26 C27 C28 -177.5(4) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C29 C30 C31 C26 -1.2(7) . . . . ?
C27 C26 C31 C30 0.9(6) . . . . ?
P1 C26 C31 C30 177.9(3) . . . . ?
C20 P1 C32 C33 -106.9(3) . . . . ?
C26 P1 C32 C33 -0.3(4) . . . . ?
Ru1 P1 C32 C33 126.5(3) . . . . ?
C20 P1 C32 C37 74.1(3) . . . . ?
C26 P1 C32 C37 -179.3(3) . . . . ?
Ru1 P1 C32 C37 -52.5(3) . . . . ?
C37 C32 C33 C34 2.3(6) . . . . ?
P1 C32 C33 C34 -176.7(4) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 -1.6(8) . . . . ?
C34 C35 C36 C37 2.2(7) . . . . ?
C35 C36 C37 C32 -0.6(6) . . . . ?
C33 C32 C37 C36 -1.7(6) . . . . ?
P1 C32 C37 C36 177.4(3) . . . . ?
C50 P2 C38 C39 -32.1(3) . . . . ?
C44 P2 C38 C39 77.4(3) . . . . ?
Ru1 P2 C38 C39 -156.3(3) . . . . ?
C50 P2 C38 C43 149.8(3) . . . . ?
C44 P2 C38 C43 -100.7(3) . . . . ?
Ru1 P2 C38 C43 25.6(3) . . . . ?
C43 C38 C39 C40 -0.1(6) . . . . ?
P2 C38 C39 C40 -178.2(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 C41 C42 C43 0.1(7) . . . . ?
C39 C38 C43 C42 0.9(6) . . . . ?
P2 C38 C43 C42 179.0(3) . . . . ?
C41 C42 C43 C38 -0.9(7) . . . . ?
C38 P2 C44 C49 20.7(3) . . . . ?
C50 P2 C44 C49 127.2(3) . . . . ?
Ru1 P2 C44 C49 -105.6(3) . . . . ?
C38 P2 C44 C45 -162.8(3) . . . . ?
C50 P2 C44 C45 -56.3(3) . . . . ?
Ru1 P2 C44 C45 70.8(3) . . . . ?
C49 C44 C45 C46 -2.4(6) . . . . ?
P2 C44 C45 C46 -178.9(3) . . . . ?
C44 C45 C46 C47 2.4(7) . . . . ?
C45 C46 C47 C48 -0.8(8) . . . . ?
C46 C47 C48 C49 -0.8(8) . . . . ?
C45 C44 C49 C48 0.8(6) . . . . ?
P2 C44 C49 C48 177.3(3) . . . . ?
C47 C48 C49 C44 0.8(7) . . . . ?
C38 P2 C50 C51 -69.8(3) . . . . ?
C44 P2 C50 C51 -177.1(3) . . . . ?
Ru1 P2 C50 C51 55.1(3) . . . . ?
C38 P2 C50 C55 111.6(3) . . . . ?
C44 P2 C50 C55 4.3(3) . . . . ?
Ru1 P2 C50 C55 -123.5(3) . . . . ?
C55 C50 C51 C52 1.3(5) . . . . ?
P2 C50 C51 C52 -177.4(3) . . . . ?
C50 C51 C52 C53 1.6(6) . . . . ?
C51 C52 C53 C54 -3.4(7) . . . . ?
C52 C53 C54 C55 2.3(7) . . . . ?
C51 C50 C55 C54 -2.4(6) . . . . ?
P2 C50 C55 C54 176.2(3) . . . . ?
C53 C54 C55 C50 0.6(7) . . . . ?

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.067

