# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2402741'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2025-02-07 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H49 Cl N2 O6 P2 Ru'
_chemical_formula_sum            'C52 H49 Cl N2 O6 P2 Ru'
_chemical_formula_weight         996.4394

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'
Cl Cl 0.1484 0.1585 '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                   11.3027(3)
_cell_length_b                   12.3655(4)
_cell_length_c                   17.0464(5)
_cell_angle_alpha                82.161(2)
_cell_angle_beta                 83.388(2)
_cell_angle_gamma                77.112(3)
_cell_volume                     2291.87(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      3.5010
_cell_measurement_theta_max      28.3960

_exptl_crystal_description       CUBOID
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.520
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27963
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8066
_reflns_number_gt                6978
_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.
 
 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    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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+2.0242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8066
_refine_ls_number_parameters     579
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.73747(2) 0.45685(2) 0.65893(2) 0.03296(9) Uani 1 1 d D . . . .
P2 P 0.67580(7) 0.65209(7) 0.64169(5) 0.03259(18) Uani 1 1 d . . . . .
P1 P 0.77422(7) 0.26020(7) 0.67040(5) 0.03413(19) Uani 1 1 d D . . . .
Cl1 Cl 0.90621(9) 0.31545(11) 0.04131(6) 0.0730(3) Uani 1 1 d . . . . .
O1 O 0.66713(18) 0.45114(17) 0.78196(12) 0.0358(5) Uani 1 1 d . . . . .
N2 N 0.7143(2) 0.4052(2) 0.90865(14) 0.0388(6) Uani 1 1 d . . . . .
H2 H 0.768989 0.397983 0.941261 0.047 Uiso 1 1 calc R U . . .
N1 N 0.8895(2) 0.4612(2) 0.72512(15) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.1663(3) 0.3579(3) 0.9958(2) 0.0767(10) Uani 1 1 d . . . . .
O3 O 0.2544(3) 0.2190(3) 1.0783(2) 0.0869(10) Uani 1 1 d . . . . .
O2 O 0.8709(3) 0.4582(3) 0.49750(18) 0.0778(9) Uani 1 1 d . . . . .
C45 C 0.7944(3) 0.7203(2) 0.66049(18) 0.0345(7) Uani 1 1 d . . . . .
C7 C 0.7422(3) 0.4369(2) 0.83249(18) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.5987(3) 0.3824(3) 0.93915(17) 0.0378(7) Uani 1 1 d . . . . .
C13 C 0.4916(3) 0.4501(3) 0.91435(18) 0.0396(7) Uani 1 1 d . . . . .
H13 H 0.493878 0.512862 0.877800 0.048 Uiso 1 1 calc R U . . .
C39 C 0.6347(3) 0.7177(3) 0.54219(18) 0.0379(7) Uani 1 1 d . . . . .
C33 C 0.5389(3) 0.7096(3) 0.70382(19) 0.0422(8) Uani 1 1 d . . . . .
C11 C 0.3775(3) 0.3307(3) 0.99869(18) 0.0412(8) Uani 1 1 d . . . . .
C6 C 0.8676(3) 0.4543(3) 0.80490(18) 0.0367(7) Uani 1 1 d . . . . .
C21 C 0.6709(3) 0.1935(3) 0.74087(18) 0.0392(7) Uani 1 1 d . . . . .
C26 C 0.5585(3) 0.2536(3) 0.76681(18) 0.0427(8) Uani 1 1 d . . . . .
H26 H 0.536916 0.329457 0.749676 0.051 Uiso 1 1 calc R U . . .
C50 C 0.8075(3) 0.7425(3) 0.7364(2) 0.0451(8) Uani 1 1 d . . . . .
H50 H 0.748277 0.731875 0.777649 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3816(3) 0.4239(3) 0.94406(18) 0.0399(7) Uani 1 1 d . . . . .
H12 H 0.309561 0.469196 0.927327 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7734(3) 0.1958(3) 0.57960(19) 0.0401(7) Uani 1 1 d . . . . .
C2 C 0.9998(3) 0.4760(3) 0.6934(2) 0.0456(8) Uani 1 1 d . . . . .
H2A H 1.017222 0.478840 0.638583 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4542(3) 0.6441(3) 0.7300(2) 0.0515(9) Uani 1 1 d . . . . .
H34 H 0.470731 0.570257 0.719174 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4850(3) 0.2665(3) 1.0252(2) 0.0528(9) Uani 1 1 d . . . . .
H10 H 0.482770 0.205512 1.063399 0.063 Uiso 1 1 calc R U . . .
C46 C 0.8851(3) 0.7352(3) 0.6003(2) 0.0460(8) Uani 1 1 d . . . . .
H46 H 0.878330 0.719405 0.549397 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9266(4) 0.2040(10) 0.6977(5) 0.0512(19) Uani 0.557(10) 1 d DG U P A 1
C16 C 1.0189(6) 0.2098(8) 0.6369(4) 0.0615(19) Uani 0.557(10) 1 d G U P A 1
H16 H 0.999830 0.228834 0.584442 0.074 Uiso 0.557(10) 1 calc R U P A 1
C17 C 1.1396(5) 0.1874(7) 0.6544(5) 0.071(2) Uani 0.557(10) 1 d G U P A 1
H17 H 1.201382 0.191315 0.613770 0.085 Uiso 0.557(10) 1 calc R U P A 1
C18 C 1.1681(4) 0.1590(7) 0.7328(5) 0.078(2) Uani 0.557(10) 1 d G U P A 1
H18 H 1.248884 0.143958 0.744577 0.094 Uiso 0.557(10) 1 calc R U P A 1
C19 C 1.0758(6) 0.1531(7) 0.7936(4) 0.080(2) Uani 0.557(10) 1 d G U P A 1
H19 H 1.094835 0.134119 0.846056 0.096 Uiso 0.557(10) 1 calc R U P A 1
C20 C 0.9550(5) 0.1756(9) 0.7761(5) 0.0660(19) Uani 0.557(10) 1 d G U P A 1
H20 H 0.893282 0.171637 0.816730 0.079 Uiso 0.557(10) 1 calc R U P A 1
C3 C 1.0877(3) 0.4871(4) 0.7390(2) 0.0616(11) Uani 1 1 d . . . . .
H3 H 1.163359 0.497298 0.715191 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2607(3) 0.2960(3) 1.0287(2) 0.0498(9) Uani 1 1 d . . . . .
C9 C 0.5959(3) 0.2919(3) 0.9955(2) 0.0484(9) Uani 1 1 d . . . . .
H9 H 0.667984 0.248267 1.013505 0.058 Uiso 1 1 calc R U . . .
C1 C 0.8176(3) 0.4576(3) 0.5584(2) 0.0482(8) Uani 1 1 d . . . . .
C32 C 0.7106(3) 0.2555(3) 0.5174(2) 0.0458(8) Uani 1 1 d . . . . .
H32 H 0.671893 0.329667 0.520623 0.055 Uiso 1 1 calc R U . . .
C44 C 0.6179(3) 0.8321(3) 0.5237(2) 0.0490(8) Uani 1 1 d . . . . .
H44 H 0.632318 0.875650 0.560538 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9086(3) 0.7804(3) 0.7508(2) 0.0581(10) Uani 1 1 d . . . . .
H49 H 0.916966 0.795335 0.801673 0.070 Uiso 1 1 calc R U . . .
C40 C 0.6135(3) 0.6547(3) 0.4861(2) 0.0517(9) Uani 1 1 d . . . . .
H40 H 0.624050 0.577611 0.497634 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5134(3) 0.8184(3) 0.7214(2) 0.0572(10) Uani 1 1 d . . . . .
H38 H 0.569667 0.863384 0.705236 0.069 Uiso 1 1 calc R U . . .
C47 C 0.9850(3) 0.7732(3) 0.6152(2) 0.0591(10) Uani 1 1 d . . . . .
H47 H 1.044901 0.783390 0.574365 0.071 Uiso 1 1 calc R U . . .
C5 C 0.9513(3) 0.4659(3) 0.8532(2) 0.0529(9) Uani 1 1 d . . . . .
H5 H 0.932944 0.462171 0.908009 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7044(3) 0.2060(4) 0.4501(2) 0.0538(10) Uani 1 1 d . . . . .
H31 H 0.661892 0.247104 0.408435 0.065 Uiso 1 1 calc R U . . .
C28 C 0.8297(4) 0.0852(3) 0.5733(2) 0.0548(9) Uani 1 1 d . . . . .
H28 H 0.872196 0.043122 0.614659 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5796(3) 0.8826(3) 0.4502(2) 0.0565(10) Uani 1 1 d . . . . .
H43 H 0.568068 0.959707 0.438314 0.068 Uiso 1 1 calc R U . . .
C22 C 0.7009(4) 0.0802(3) 0.7678(2) 0.0623(10) Uani 1 1 d . . . . .
H22 H 0.775975 0.037770 0.750759 0.075 Uiso 1 1 calc R U . . .
C25 C 0.4771(4) 0.2030(4) 0.8179(2) 0.0595(11) Uani 1 1 d . . . . .
H25 H 0.401180 0.244439 0.834322 0.071 Uiso 1 1 calc R U . . .
C4 C 1.0636(3) 0.4832(4) 0.8196(2) 0.0664(12) Uani 1 1 d . . . . .
H4A H 1.121752 0.491996 0.851256 0.080 Uiso 1 1 calc R U . . .
C30 C 0.7602(4) 0.0980(4) 0.4448(2) 0.0587(10) Uani 1 1 d . . . . .
H30 H 0.755876 0.065033 0.399652 0.070 Uiso 1 1 calc R U . . .
C42 C 0.5591(3) 0.8197(4) 0.3958(2) 0.0602(11) Uani 1 1 d . . . . .
H42 H 0.533082 0.853933 0.346929 0.072 Uiso 1 1 calc R U . . .
C29 C 0.8230(4) 0.0372(3) 0.5059(2) 0.0638(11) Uani 1 1 d . . . . .
H29 H 0.861368 -0.036889 0.502036 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5766(4) 0.7062(4) 0.4128(2) 0.0624(11) Uani 1 1 d . . . . .
H41 H 0.563691 0.663347 0.375039 0.075 Uiso 1 1 calc R U . . .
C35 C 0.3461(3) 0.6868(4) 0.7717(2) 0.0685(12) Uani 1 1 d . . . . .
H35 H 0.289884 0.641877 0.788230 0.082 Uiso 1 1 calc R U . . .
C48 C 0.9965(3) 0.7961(3) 0.6900(3) 0.0631(11) Uani 1 1 d . . . . .
H48 H 1.063854 0.822192 0.699728 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5093(5) 0.0922(4) 0.8440(3) 0.0776(14) Uani 1 1 d . . . . .
H24 H 0.455203 0.058239 0.878813 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6206(5) 0.0302(4) 0.8193(3) 0.0813(14) Uani 1 1 d . . . . .
H23 H 0.641704 -0.045426 0.837426 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4031(4) 0.8612(4) 0.7636(3) 0.0767(13) Uani 1 1 d . . . . .
H37 H 0.385083 0.934996 0.774758 0.092 Uiso 1 1 calc R U . . .
C36 C 0.3211(4) 0.7933(5) 0.7887(3) 0.0805(15) Uani 1 1 d . . . . .
H36 H 0.248163 0.821119 0.817484 0.097 Uiso 1 1 calc R U . . .
C15A C 0.9203(6) 0.2010(13) 0.7102(6) 0.053(2) Uani 0.443(10) 1 d DG U P A 2
C16A C 1.0295(8) 0.1845(10) 0.6624(5) 0.061(2) Uani 0.443(10) 1 d G U P A 2
H16A H 1.029021 0.194242 0.607352 0.073 Uiso 0.443(10) 1 calc R U P A 2
C17A C 1.1395(6) 0.1534(9) 0.6968(6) 0.075(2) Uani 0.443(10) 1 d G U P A 2
H17A H 1.212646 0.142362 0.664840 0.090 Uiso 0.443(10) 1 calc R U P A 2
C18A C 1.1403(6) 0.1389(8) 0.7791(7) 0.079(3) Uani 0.443(10) 1 d G U P A 2
H18A H 1.213925 0.118072 0.802141 0.094 Uiso 0.443(10) 1 calc R U P A 2
C19A C 1.0311(8) 0.1554(9) 0.8269(5) 0.079(3) Uani 0.443(10) 1 d G U P A 2
H19A H 1.031579 0.145662 0.881954 0.095 Uiso 0.443(10) 1 calc R U P A 2
C20A C 0.9210(6) 0.1865(12) 0.7925(6) 0.066(2) Uani 0.443(10) 1 d G U P A 2
H20A H 0.847952 0.197542 0.824467 0.079 Uiso 0.443(10) 1 calc R U P A 2
H1 H 0.607(2) 0.473(4) 0.624(2) 0.099 Uiso 1 1 d D U . . .
H4 H 0.108(4) 0.340(4) 1.010(3) 0.070(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.843(4) . ?
Ru1 O1 2.153(2) . ?
Ru1 N1 2.175(2) . ?
Ru1 P2 2.3460(8) . ?
Ru1 P1 2.3584(8) . ?
Ru1 H1 1.619(10) . ?
P2 C45 1.813(3) . ?
P2 C33 1.833(3) . ?
P2 C39 1.841(3) . ?
P1 C15 1.796(4) . ?
P1 C15A 1.818(4) . ?
P1 C21 1.823(3) . ?
P1 C27 1.837(3) . ?
O1 C7 1.246(3) . ?
N2 C7 1.327(4) . ?
N2 C8 1.423(4) . ?
N2 H2 0.8600 . ?
N1 C2 1.342(4) . ?
N1 C6 1.348(4) . ?
O4 C14 1.301(4) . ?
O4 H4 0.74(4) . ?
O3 C14 1.194(4) . ?
O2 C1 1.139(4) . ?
C45 C46 1.389(4) . ?
C45 C50 1.390(4) . ?
C7 C6 1.495(4) . ?
C8 C9 1.375(5) . ?
C8 C13 1.383(4) . ?
C13 C12 1.377(4) . ?
C13 H13 0.9300 . ?
C39 C44 1.383(5) . ?
C39 C40 1.384(5) . ?
C33 C38 1.379(5) . ?
C33 C34 1.385(5) . ?
C11 C10 1.382(5) . ?
C11 C12 1.386(4) . ?
C11 C14 1.491(5) . ?
C6 C5 1.366(4) . ?
C21 C26 1.379(5) . ?
C21 C22 1.392(5) . ?
C26 C25 1.385(5) . ?
C26 H26 0.9300 . ?
C50 C49 1.386(5) . ?
C50 H50 0.9300 . ?
C12 H12 0.9300 . ?
C27 C32 1.378(5) . ?
C27 C28 1.387(5) . ?
C2 C3 1.370(5) . ?
C2 H2A 0.9300 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C10 C9 1.383(5) . ?
C10 H10 0.9300 . ?
C46 C47 1.377(5) . ?
C46 H46 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C32 C31 1.388(5) . ?
C32 H32 0.9300 . ?
C44 C43 1.392(5) . ?
C44 H44 0.9300 . ?
C49 C48 1.376(5) . ?
C49 H49 0.9300 . ?
C40 C41 1.388(5) . ?
C40 H40 0.9300 . ?
C38 C37 1.398(5) . ?
C38 H38 0.9300 . ?
C47 C48 1.369(5) . ?
C47 H47 0.9300 . ?
C5 C4 1.380(5) . ?
C5 H5 0.9300 . ?
C31 C30 1.354(5) . ?
C31 H31 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C43 C42 1.358(6) . ?
C43 H43 0.9300 . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C25 C24 1.363(6) . ?
C25 H25 0.9300 . ?
C4 H4A 0.9300 . ?
C30 C29 1.368(6) . ?
C30 H30 0.9300 . ?
C42 C41 1.368(6) . ?
C42 H42 0.9300 . ?
C29 H29 0.9300 . ?
C41 H41 0.9300 . ?
C35 C36 1.348(7) . ?
C35 H35 0.9300 . ?
C48 H48 0.9300 . ?
C24 C23 1.372(6) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C37 C36 1.381(7) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A H20A 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 O1 172.52(12) . . ?
C1 Ru1 N1 98.54(13) . . ?
O1 Ru1 N1 74.19(8) . . ?
C1 Ru1 P2 91.01(11) . . ?
O1 Ru1 P2 91.11(6) . . ?
N1 Ru1 P2 92.95(7) . . ?
C1 Ru1 P1 89.54(11) . . ?
O1 Ru1 P1 89.31(6) . . ?
N1 Ru1 P1 94.51(7) . . ?
P2 Ru1 P1 172.36(3) . . ?
C1 Ru1 H1 91.6(15) . . ?
O1 Ru1 H1 95.9(15) . . ?
N1 Ru1 H1 167.0(15) . . ?
P2 Ru1 H1 78.6(15) . . ?
P1 Ru1 H1 93.8(16) . . ?
C45 P2 C33 106.71(15) . . ?
C45 P2 C39 103.26(14) . . ?
C33 P2 C39 101.23(14) . . ?
C45 P2 Ru1 112.06(10) . . ?
C33 P2 Ru1 115.14(12) . . ?
C39 P2 Ru1 117.07(11) . . ?
C15 P1 C21 107.9(3) . . ?
C15A P1 C21 101.9(4) . . ?
C15 P1 C27 102.2(3) . . ?
C15A P1 C27 107.2(4) . . ?
C21 P1 C27 102.62(14) . . ?
C15 P1 Ru1 109.1(4) . . ?
C15A P1 Ru1 109.9(5) . . ?
C21 P1 Ru1 116.58(11) . . ?
C27 P1 Ru1 117.20(11) . . ?
C7 O1 Ru1 117.29(19) . . ?
C7 N2 C8 123.4(3) . . ?
C7 N2 H2 118.3 . . ?
C8 N2 H2 118.3 . . ?
C2 N1 C6 117.7(3) . . ?
C2 N1 Ru1 125.8(2) . . ?
C6 N1 Ru1 116.41(19) . . ?
C14 O4 H4 114(3) . . ?
C46 C45 C50 118.7(3) . . ?
C46 C45 P2 118.9(2) . . ?
C50 C45 P2 121.6(2) . . ?
O1 C7 N2 122.1(3) . . ?
O1 C7 C6 118.1(3) . . ?
N2 C7 C6 119.9(3) . . ?
C9 C8 C13 120.5(3) . . ?
C9 C8 N2 118.0(3) . . ?
C13 C8 N2 121.4(3) . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
C44 C39 C40 118.7(3) . . ?
C44 C39 P2 120.2(3) . . ?
C40 C39 P2 120.9(3) . . ?
C38 C33 C34 118.6(3) . . ?
C38 C33 P2 122.1(3) . . ?
C34 C33 P2 119.1(3) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C14 118.9(3) . . ?
C12 C11 C14 122.0(3) . . ?
N1 C6 C5 122.5(3) . . ?
N1 C6 C7 112.3(3) . . ?
C5 C6 C7 125.1(3) . . ?
C26 C21 C22 118.1(3) . . ?
C26 C21 P1 120.6(2) . . ?
C22 C21 P1 121.3(3) . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C49 C50 C45 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C32 C27 C28 118.4(3) . . ?
C32 C27 P1 120.1(3) . . ?
C28 C27 P1 121.4(3) . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 P1 115.7(5) . . ?
C20 C15 P1 123.2(5) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O3 C14 O4 123.2(3) . . ?
O3 C14 C11 123.1(3) . . ?
O4 C14 C11 113.7(3) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
O2 C1 Ru1 177.5(3) . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C39 C44 C43 120.3(3) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C33 C38 C37 120.0(4) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C36 C37 C38 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A P1 122.6(6) . . ?
C20A C15A P1 116.8(6) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?

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
C33 P2 C45 C46 -150.4(3) . . . . ?
C39 P2 C45 C46 -44.1(3) . . . . ?
Ru1 P2 C45 C46 82.7(3) . . . . ?
C33 P2 C45 C50 39.5(3) . . . . ?
C39 P2 C45 C50 145.8(3) . . . . ?
Ru1 P2 C45 C50 -87.4(3) . . . . ?
Ru1 O1 C7 N2 -163.2(2) . . . . ?
Ru1 O1 C7 C6 15.5(3) . . . . ?
C8 N2 C7 O1 1.4(5) . . . . ?
C8 N2 C7 C6 -177.4(3) . . . . ?
C7 N2 C8 C9 139.1(3) . . . . ?
C7 N2 C8 C13 -42.1(4) . . . . ?
C9 C8 C13 C12 -2.6(5) . . . . ?
N2 C8 C13 C12 178.7(3) . . . . ?
C45 P2 C39 C44 -45.2(3) . . . . ?
C33 P2 C39 C44 65.2(3) . . . . ?
Ru1 P2 C39 C44 -168.8(2) . . . . ?
C45 P2 C39 C40 138.4(3) . . . . ?
C33 P2 C39 C40 -111.3(3) . . . . ?
Ru1 P2 C39 C40 14.7(3) . . . . ?
C45 P2 C33 C38 32.8(3) . . . . ?
C39 P2 C33 C38 -74.9(3) . . . . ?
Ru1 P2 C33 C38 157.8(3) . . . . ?
C45 P2 C33 C34 -151.3(3) . . . . ?
C39 P2 C33 C34 101.0(3) . . . . ?
Ru1 P2 C33 C34 -26.3(3) . . . . ?
C2 N1 C6 C5 2.4(5) . . . . ?
Ru1 N1 C6 C5 -174.1(3) . . . . ?
C2 N1 C6 C7 -179.5(3) . . . . ?
Ru1 N1 C6 C7 4.0(3) . . . . ?
O1 C7 C6 N1 -12.9(4) . . . . ?
N2 C7 C6 N1 165.9(3) . . . . ?
O1 C7 C6 C5 165.1(3) . . . . ?
N2 C7 C6 C5 -16.1(5) . . . . ?
C15 P1 C21 C26 142.3(4) . . . . ?
C15A P1 C21 C26 138.8(5) . . . . ?
C27 P1 C21 C26 -110.3(3) . . . . ?
Ru1 P1 C21 C26 19.2(3) . . . . ?
C15 P1 C21 C22 -40.1(5) . . . . ?
C15A P1 C21 C22 -43.6(6) . . . . ?
C27 P1 C21 C22 67.4(3) . . . . ?
Ru1 P1 C21 C22 -163.2(3) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
P1 C21 C26 C25 177.5(3) . . . . ?
C46 C45 C50 C49 1.0(5) . . . . ?
P2 C45 C50 C49 171.1(3) . . . . ?
C8 C13 C12 C11 0.2(5) . . . . ?
C10 C11 C12 C13 2.4(5) . . . . ?
C14 C11 C12 C13 -176.4(3) . . . . ?
C15 P1 C27 C32 -143.1(4) . . . . ?
C15A P1 C27 C32 -148.0(5) . . . . ?
C21 P1 C27 C32 105.2(3) . . . . ?
Ru1 P1 C27 C32 -23.9(3) . . . . ?
C15 P1 C27 C28 40.4(5) . . . . ?
C15A P1 C27 C28 35.5(6) . . . . ?
C21 P1 C27 C28 -71.3(3) . . . . ?
Ru1 P1 C27 C28 159.6(2) . . . . ?
C6 N1 C2 C3 -1.8(5) . . . . ?
Ru1 N1 C2 C3 174.4(3) . . . . ?
C38 C33 C34 C35 0.9(5) . . . . ?
P2 C33 C34 C35 -175.1(3) . . . . ?
C12 C11 C10 C9 -2.5(5) . . . . ?
C14 C11 C10 C9 176.3(3) . . . . ?
C50 C45 C46 C47 -1.1(5) . . . . ?
P2 C45 C46 C47 -171.5(3) . . . . ?
C21 P1 C15 C16 156.0(4) . . . . ?
C27 P1 C15 C16 48.2(5) . . . . ?
Ru1 P1 C15 C16 -76.5(5) . . . . ?
C21 P1 C15 C20 -36.0(6) . . . . ?
C27 P1 C15 C20 -143.7(5) . . . . ?
Ru1 P1 C15 C20 91.6(5) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
P1 C15 C16 C17 168.5(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
P1 C15 C20 C19 -167.6(8) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
C10 C11 C14 O3 4.7(6) . . . . ?
C12 C11 C14 O3 -176.5(4) . . . . ?
C10 C11 C14 O4 -175.5(3) . . . . ?
C12 C11 C14 O4 3.2(5) . . . . ?
C13 C8 C9 C10 2.4(5) . . . . ?
N2 C8 C9 C10 -178.8(3) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?
C28 C27 C32 C31 -0.3(5) . . . . ?
P1 C27 C32 C31 -176.9(3) . . . . ?
C40 C39 C44 C43 0.4(5) . . . . ?
P2 C39 C44 C43 -176.1(3) . . . . ?
C45 C50 C49 C48 -0.1(6) . . . . ?
C44 C39 C40 C41 0.2(5) . . . . ?
P2 C39 C40 C41 176.7(3) . . . . ?
C34 C33 C38 C37 -1.1(5) . . . . ?
P2 C33 C38 C37 174.8(3) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
N1 C6 C5 C4 -1.3(6) . . . . ?
C7 C6 C5 C4 -179.1(3) . . . . ?
C27 C32 C31 C30 0.1(5) . . . . ?
C32 C27 C28 C29 0.4(5) . . . . ?
P1 C27 C28 C29 177.0(3) . . . . ?
C39 C44 C43 C42 -0.4(5) . . . . ?
C26 C21 C22 C23 -0.5(6) . . . . ?
P1 C21 C22 C23 -178.2(3) . . . . ?
C21 C26 C25 C24 0.9(5) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
C32 C31 C30 C29 -0.1(6) . . . . ?
C44 C43 C42 C41 -0.4(6) . . . . ?
C31 C30 C29 C28 0.2(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C43 C42 C41 C40 1.0(6) . . . . ?
C39 C40 C41 C42 -1.0(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C46 C47 C48 C49 0.4(6) . . . . ?
C50 C49 C48 C47 -0.6(6) . . . . ?
C26 C25 C24 C23 -0.8(6) . . . . ?
C25 C24 C23 C22 0.0(7) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C33 C38 C37 C36 1.2(6) . . . . ?
C34 C35 C36 C37 0.8(7) . . . . ?
C38 C37 C36 C35 -1.0(7) . . . . ?
C21 P1 C15A C16A 149.9(7) . . . . ?
C27 P1 C15A C16A 42.5(8) . . . . ?
Ru1 P1 C15A C16A -85.9(7) . . . . ?
C21 P1 C15A C20A -38.6(6) . . . . ?
C27 P1 C15A C20A -146.0(5) . . . . ?
Ru1 P1 C15A C20A 85.6(6) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
P1 C15A C16A C17A 171.2(11) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
P1 C15A C20A C19A -171.7(10) . . . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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 2402742'
loop_
_audit_author_name
_audit_author_address
'Rajeev Gupta'
;University of Delhi
India
;
_audit_update_record             
;
2025-02-07 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H59 N2 O8 P2 Ru, Cl'
_chemical_formula_sum            'C55 H59 N2 O8 P2 Ru, Cl'
_chemical_formula_weight         1073.5560

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0241(2)
_cell_length_b                   19.0497(3)
_cell_length_c                   17.0542(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.7020(10)
_cell_angle_gamma                90
_cell_volume                     4836.96(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6820
_cell_measurement_theta_min      3.6440
_cell_measurement_theta_max      27.6250

_exptl_crystal_description       CUBE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.505
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73595
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10535
_reflns_number_gt                8732
_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.
 
 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-2018/3 (Sheldrick, 2018)'
_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)+(0.0400P)²+0.9945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10535
_refine_ls_number_parameters     563
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.076
_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 0.07362(2) 0.17439(2) 0.43961(2) 0.03304(6) Uani 1 1 d . U . . .
P2 P 0.07108(3) 0.17377(2) 0.30115(3) 0.03443(11) Uani 1 1 d . U . . .
P1 P 0.06935(3) 0.19798(3) 0.57478(3) 0.03704(12) Uani 1 1 d . U . . .
Cl1 Cl 0.52829(4) 0.14370(4) 0.41734(4) 0.07327(19) Uani 1 1 d . . . . .
O1 O 0.19707(8) 0.23406(6) 0.44701(7) 0.0367(3) Uani 1 1 d . U . . .
N1 N 0.18167(10) 0.09793(8) 0.46032(9) 0.0384(4) Uani 1 1 d . U . . .
N2 N 0.34833(10) 0.23063(9) 0.45033(10) 0.0437(4) Uani 1 1 d . U . . .
H2 H 0.393597 0.202844 0.451493 0.052 Uiso 1 1 calc R U . . .
C43 C 0.26899(12) 0.20006(10) 0.45399(11) 0.0366(4) Uani 1 1 d . U . . .
O3 O 0.17806(12) 0.46692(9) 0.42011(11) 0.0731(5) Uani 1 1 d . U . . .
O2 O -0.07988(12) 0.07605(10) 0.42956(10) 0.0753(5) Uani 1 1 d . U . . .
C8 C 0.06763(12) 0.25949(10) 0.25257(11) 0.0399(4) Uani 1 1 d . U . . .
O4 O 0.29013(13) 0.54243(9) 0.45588(12) 0.0832(5) Uani 1 1 d . U . . .
C42 C 0.26652(12) 0.12313(10) 0.46663(11) 0.0391(4) Uani 1 1 d . U . . .
C49 C 0.30297(14) 0.35512(11) 0.43946(12) 0.0474(5) Uani 1 1 d . U . . .
H49 H 0.242592 0.343421 0.437292 0.057 Uiso 1 1 calc R U . . .
C9 C 0.07373(14) 0.32089(10) 0.29570(13) 0.0459(5) Uani 1 1 d . U . . .
H9 H 0.080006 0.318978 0.350659 0.055 Uiso 1 1 calc R U . . .
C14 C 0.17258(12) 0.13437(10) 0.27347(11) 0.0381(4) Uani 1 1 d . U . . .
C44 C 0.36702(13) 0.30301(11) 0.44476(12) 0.0447(5) Uani 1 1 d . U . . .
C48 C 0.32847(15) 0.42539(11) 0.43734(12) 0.0504(5) Uani 1 1 d . U . . .
C26 C 0.07272(12) 0.29114(11) 0.60236(12) 0.0421(4) Uani 1 1 d . U . . .
C19 C 0.24461(14) 0.17640(11) 0.26045(13) 0.0468(5) Uani 1 1 d . U . . .
H19 H 0.237244 0.224806 0.256536 0.056 Uiso 1 1 calc R U . . .
C32 C -0.03111(13) 0.17226(10) 0.61820(12) 0.0432(5) Uani 1 1 d . U . . .
C13 C 0.05868(14) 0.26354(12) 0.17068(12) 0.0532(5) Uani 1 1 d . U . . .
H13 H 0.055162 0.222616 0.140687 0.064 Uiso 1 1 calc R U . . .
C2 C -0.02415(12) 0.12958(10) 0.24388(11) 0.0412(4) Uani 1 1 d . U . . .
C1 C -0.02123(14) 0.11595(11) 0.43376(12) 0.0469(5) Uani 1 1 d . U . . .
C38 C 0.17214(15) 0.02881(11) 0.47042(13) 0.0507(5) Uani 1 1 d . U . . .
H38 H 0.114324 0.010361 0.464892 0.061 Uiso 1 1 calc R U . . .
C20 C 0.16481(13) 0.15900(11) 0.63644(11) 0.0440(5) Uani 1 1 d . U . . .
C41 C 0.34023(14) 0.08073(12) 0.48535(14) 0.0547(5) Uani 1 1 d . U . . .
H41 H 0.397719 0.099747 0.490210 0.066 Uiso 1 1 calc R U . . .
C25 C 0.16653(16) 0.08735(13) 0.65130(14) 0.0599(6) Uani 1 1 d . U . . .
H25 H 0.115637 0.060366 0.635708 0.072 Uiso 1 1 calc R U . . .
C18 C 0.32677(15) 0.14709(13) 0.25330(15) 0.0609(6) Uani 1 1 d . U . . .
H18 H 0.374676 0.175952 0.245343 0.073 Uiso 1 1 calc R U . . .
C50 C 0.25699(19) 0.47866(12) 0.43561(13) 0.0589(6) Uani 1 1 d . U . . .
C15 C 0.18591(14) 0.06217(11) 0.27873(12) 0.0480(5) Uani 1 1 d . U . . .
H15 H 0.138920 0.033011 0.288350 0.058 Uiso 1 1 calc R U . . .
C35 C -0.18802(18) 0.15218(14) 0.68356(17) 0.0681(7) Uani 1 1 d . U . . .
H35 H -0.240705 0.145743 0.705737 0.082 Uiso 1 1 calc R U . . .
C33 C -0.11276(14) 0.19098(12) 0.57743(14) 0.0537(5) Uani 1 1 d . U . . .
H33 H -0.115372 0.210253 0.527075 0.064 Uiso 1 1 calc R U . . .
C27 C 0.06742(14) 0.31105(12) 0.68028(13) 0.0510(5) Uani 1 1 d . U . . .
H27 H 0.066933 0.276656 0.718920 0.061 Uiso 1 1 calc R U . . .
C47 C 0.41811(17) 0.44248(14) 0.43916(15) 0.0659(7) Uani 1 1 d . U . . .
H47 H 0.435456 0.489255 0.437492 0.079 Uiso 1 1 calc R U . . .
C28 C 0.06291(15) 0.38031(14) 0.70098(15) 0.0618(6) Uani 1 1 d . U . . .
H28 H 0.059670 0.392779 0.753247 0.074 Uiso 1 1 calc R U . . .
C39 C 0.24325(17) -0.01636(12) 0.48854(14) 0.0610(6) Uani 1 1 d . U . . .
H39 H 0.233311 -0.064067 0.495009 0.073 Uiso 1 1 calc R U . . .
C16 C 0.26772(15) 0.03365(12) 0.26986(15) 0.0614(6) Uani 1 1 d . U . . .
H16 H 0.275263 -0.014800 0.272052 0.074 Uiso 1 1 calc R U . . .
C6 C -0.18453(15) 0.12042(13) 0.21600(16) 0.0647(6) Uani 1 1 d . U . . .
H6 H -0.241286 0.134573 0.225694 0.078 Uiso 1 1 calc R U . . .
C40 C 0.32866(17) 0.00968(12) 0.49694(15) 0.0656(6) Uani 1 1 d . U . . .
H40 H 0.377856 -0.019670 0.510132 0.079 Uiso 1 1 calc R U . . .
C10 C 0.07058(15) 0.38579(12) 0.25780(14) 0.0568(6) Uani 1 1 d . U . . .
H10 H 0.075432 0.426907 0.287461 0.068 Uiso 1 1 calc R U . . .
C36 C -0.10779(19) 0.13223(15) 0.72441(16) 0.0733(7) Uani 1 1 d . U . . .
H36 H -0.106001 0.111590 0.774015 0.088 Uiso 1 1 calc R U . . .
C34 C -0.19136(16) 0.18148(13) 0.61049(17) 0.0662(7) Uani 1 1 d . U . . .
H34 H -0.246192 0.195098 0.582776 0.079 Uiso 1 1 calc R U . . .
C3 C -0.01747(16) 0.08127(15) 0.18554(15) 0.0709(7) Uani 1 1 d . U . . .
H3 H 0.038679 0.067835 0.173581 0.085 Uiso 1 1 calc R U . . .
C37 C -0.02891(16) 0.14260(14) 0.69225(13) 0.0612(6) Uani 1 1 d . U . . .
H37 H 0.025755 0.129515 0.720672 0.073 Uiso 1 1 calc R U . . .
C7 C -0.10912(14) 0.14942(12) 0.25923(14) 0.0547(5) Uani 1 1 d . U . . .
H7 H -0.115226 0.182197 0.298577 0.066 Uiso 1 1 calc R U . . .
C31 C 0.07500(16) 0.34331(12) 0.54643(14) 0.0547(6) Uani 1 1 d . U . . .
H31 H 0.080175 0.331303 0.494373 0.066 Uiso 1 1 calc R U . . .
C29 C 0.06322(16) 0.43123(14) 0.64395(17) 0.0679(7) Uani 1 1 d . U . . .
H29 H 0.059018 0.478263 0.657609 0.081 Uiso 1 1 calc R U . . .
C11 C 0.06037(15) 0.38907(13) 0.17711(15) 0.0610(6) Uani 1 1 d . U . . .
H11 H 0.057099 0.432456 0.151882 0.073 Uiso 1 1 calc R U . . .
C17 C 0.33880(15) 0.07600(14) 0.25774(16) 0.0675(7) Uani 1 1 d . U . . .
H17 H 0.394461 0.056464 0.252628 0.081 Uiso 1 1 calc R U . . .
C21 C 0.24227(14) 0.19759(13) 0.65868(14) 0.0566(6) Uani 1 1 d . U . . .
H21 H 0.243103 0.245473 0.648170 0.068 Uiso 1 1 calc R U . . .
C12 C 0.05493(17) 0.32856(14) 0.13321(15) 0.0642(7) Uani 1 1 d . U . . .
H12 H 0.048729 0.330977 0.078279 0.077 Uiso 1 1 calc R U . . .
C5 C -0.17655(16) 0.07120(15) 0.15920(15) 0.0679(7) Uani 1 1 d . U . . .
H5 H -0.227478 0.050957 0.131139 0.081 Uiso 1 1 calc R U . . .
C45 C 0.45710(15) 0.32089(13) 0.44661(16) 0.0622(6) Uani 1 1 d . U . . .
H45 H 0.500690 0.285953 0.449977 0.075 Uiso 1 1 calc R U . . .
C24 C 0.24297(19) 0.05602(16) 0.68891(17) 0.0799(8) Uani 1 1 d . U . . .
H24 H 0.243378 0.008037 0.699017 0.096 Uiso 1 1 calc R U . . .
C46 C 0.48151(17) 0.39018(15) 0.44346(17) 0.0752(8) Uani 1 1 d . U . . .
H46 H 0.541725 0.401853 0.444237 0.090 Uiso 1 1 calc R U . . .
C4 C -0.09468(18) 0.05241(17) 0.14433(17) 0.0858(9) Uani 1 1 d . U . . .
H4 H -0.089386 0.019112 0.105339 0.103 Uiso 1 1 calc R U . . .
C30 C 0.06966(18) 0.41327(13) 0.56711(16) 0.0694(7) Uani 1 1 d . U . . .
H30 H 0.070449 0.448042 0.528934 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3183(2) 0.09500(18) 0.71149(18) 0.0862(9) Uani 1 1 d . U . . .
H23 H 0.369727 0.073590 0.737210 0.103 Uiso 1 1 calc R U . . .
C22 C 0.31824(17) 0.16493(17) 0.69646(19) 0.0789(8) Uani 1 1 d . U . . .
H22 H 0.369872 0.191143 0.711739 0.095 Uiso 1 1 calc R U . . .
C52 C 0.1906(3) 0.5998(2) 0.5370(3) 0.1404(16) Uani 1 1 d . U . . .
H52A H 0.148336 0.637559 0.537611 0.211 Uiso 1 1 calc R U . . .
H52B H 0.161360 0.556044 0.544619 0.211 Uiso 1 1 calc R U . . .
H52C H 0.239472 0.606544 0.578693 0.211 Uiso 1 1 calc R U . . .
C51 C 0.2254(3) 0.59888(16) 0.4601(2) 0.1037(11) Uani 1 1 d . U . . .
H51A H 0.175769 0.592987 0.418008 0.124 Uiso 1 1 calc R U . . .
H51B H 0.253939 0.643524 0.452107 0.124 Uiso 1 1 calc R U . . .
H1 H 0.0008(10) 0.2373(8) 0.4233(9) 0.029(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.800(2) . ?
Ru1 O1 2.1645(12) . ?
Ru1 N1 2.1743(15) . ?
Ru1 P2 2.3565(5) . ?
Ru1 P1 2.3579(5) . ?
Ru1 H1 1.622(16) . ?
P2 C14 1.8179(19) . ?
P2 C2 1.8262(19) . ?
P2 C8 1.829(2) . ?
P1 C20 1.819(2) . ?
P1 C32 1.835(2) . ?
P1 C26 1.835(2) . ?
O1 C43 1.252(2) . ?
N1 C38 1.338(2) . ?
N1 C42 1.353(2) . ?
N2 C43 1.336(2) . ?
N2 C44 1.413(3) . ?
N2 H2 0.8600 . ?
C43 C42 1.483(3) . ?
O3 C50 1.201(3) . ?
O2 C1 1.159(2) . ?
C8 C9 1.378(3) . ?
C8 C13 1.387(3) . ?
O4 C50 1.340(3) . ?
O4 C51 1.458(4) . ?
C42 C41 1.373(3) . ?
C49 C44 1.377(3) . ?
C49 C48 1.394(3) . ?
C49 H49 0.9300 . ?
C9 C10 1.393(3) . ?
C9 H9 0.9300 . ?
C14 C19 1.388(3) . ?
C14 C15 1.391(3) . ?
C44 C45 1.392(3) . ?
C48 C47 1.382(3) . ?
C48 C50 1.475(3) . ?
C26 C31 1.381(3) . ?
C26 C27 1.394(3) . ?
C19 C18 1.375(3) . ?
C19 H19 0.9300 . ?
C32 C33 1.374(3) . ?
C32 C37 1.380(3) . ?
C13 C12 1.391(3) . ?
C13 H13 0.9300 . ?
C2 C3 1.369(3) . ?
C2 C7 1.390(3) . ?
C38 C39 1.374(3) . ?
C38 H38 0.9300 . ?
C20 C21 1.386(3) . ?
C20 C25 1.388(3) . ?
C41 C40 1.382(3) . ?
C41 H41 0.9300 . ?
C25 C24 1.374(3) . ?
C25 H25 0.9300 . ?
C18 C17 1.367(3) . ?
C18 H18 0.9300 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C35 C34 1.360(4) . ?
C35 C36 1.363(4) . ?
C35 H35 0.9300 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9300 . ?
C27 C28 1.370(3) . ?
C27 H27 0.9300 . ?
C47 C46 1.373(4) . ?
C47 H47 0.9300 . ?
C28 C29 1.374(4) . ?
C28 H28 0.9300 . ?
C39 C40 1.365(3) . ?
C39 H39 0.9300 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C6 C5 1.365(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9300 . ?
C40 H40 0.9300 . ?
C10 C11 1.365(3) . ?
C10 H10 0.9300 . ?
C36 C37 1.385(3) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9300 . ?
C37 H37 0.9300 . ?
C7 H7 0.9300 . ?
C31 C30 1.384(3) . ?
C31 H31 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9300 . ?
C12 H12 0.9300 . ?
C5 C4 1.338(4) . ?
C5 H5 0.9300 . ?
C45 C46 1.373(3) . ?
C45 H45 0.9300 . ?
C24 C23 1.365(4) . ?
C24 H24 0.9300 . ?
C46 H46 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C23 C22 1.356(4) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C52 C51 1.475(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 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
C1 Ru1 O1 173.49(7) . . ?
C1 Ru1 N1 99.38(8) . . ?
O1 Ru1 N1 74.16(5) . . ?
C1 Ru1 P2 92.00(7) . . ?
O1 Ru1 P2 87.69(3) . . ?
N1 Ru1 P2 94.06(4) . . ?
C1 Ru1 P1 92.69(7) . . ?
O1 Ru1 P1 88.76(3) . . ?
N1 Ru1 P1 94.96(4) . . ?
P2 Ru1 P1 169.015(19) . . ?
C1 Ru1 H1 86.4(6) . . ?
O1 Ru1 H1 100.1(6) . . ?
N1 Ru1 H1 174.2(6) . . ?
P2 Ru1 H1 84.9(6) . . ?
P1 Ru1 H1 85.4(6) . . ?
C14 P2 C2 107.17(9) . . ?
C14 P2 C8 102.99(9) . . ?
C2 P2 C8 101.34(9) . . ?
C14 P2 Ru1 111.15(6) . . ?
C2 P2 Ru1 116.40(6) . . ?
C8 P2 Ru1 116.44(7) . . ?
C20 P1 C32 106.57(9) . . ?
C20 P1 C26 104.71(9) . . ?
C32 P1 C26 98.67(9) . . ?
C20 P1 Ru1 111.39(7) . . ?
C32 P1 Ru1 118.38(7) . . ?
C26 P1 Ru1 115.57(7) . . ?
C43 O1 Ru1 117.13(11) . . ?
C38 N1 C42 117.05(17) . . ?
C38 N1 Ru1 126.13(13) . . ?
C42 N1 Ru1 116.77(12) . . ?
C43 N2 C44 127.98(17) . . ?
C43 N2 H2 116.0 . . ?
C44 N2 H2 116.0 . . ?
O1 C43 N2 122.31(18) . . ?
O1 C43 C42 119.16(16) . . ?
N2 C43 C42 118.53(17) . . ?
C9 C8 C13 118.73(19) . . ?
C9 C8 P2 121.35(15) . . ?
C13 C8 P2 119.92(16) . . ?
C50 O4 C51 117.0(2) . . ?
N1 C42 C41 122.12(18) . . ?
N1 C42 C43 112.38(16) . . ?
C41 C42 C43 125.46(18) . . ?
C44 C49 C48 120.12(19) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C19 C14 C15 118.18(18) . . ?
C19 C14 P2 120.17(15) . . ?
C15 C14 P2 120.66(15) . . ?
C49 C44 C45 119.6(2) . . ?
C49 C44 N2 124.37(18) . . ?
C45 C44 N2 116.0(2) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 C50 122.9(2) . . ?
C49 C48 C50 117.3(2) . . ?
C31 C26 C27 118.19(19) . . ?
C31 C26 P1 121.41(16) . . ?
C27 C26 P1 120.28(16) . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C33 C32 C37 118.7(2) . . ?
C33 C32 P1 116.98(16) . . ?
C37 C32 P1 123.97(16) . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C3 C2 C7 118.59(19) . . ?
C3 C2 P2 124.76(16) . . ?
C7 C2 P2 116.59(15) . . ?
O2 C1 Ru1 177.1(2) . . ?
N1 C38 C39 123.5(2) . . ?
N1 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C21 C20 C25 118.5(2) . . ?
C21 C20 P1 120.65(17) . . ?
C25 C20 P1 120.05(16) . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
O3 C50 O4 123.2(2) . . ?
O3 C50 C48 124.8(2) . . ?
O4 C50 C48 112.0(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C32 C33 C34 120.8(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C28 C27 C26 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C46 C47 C48 119.8(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C39 C40 C41 118.4(2) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C35 C36 C37 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C32 C37 C36 120.3(2) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C26 C31 C30 120.6(2) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C45 C46 C47 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C51 C52 111.8(3) . . ?
O4 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
O4 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.046



