# 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 2021

####################################################################### 
# 
# 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 2042846'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-02-19 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         ?
_chemical_formula_sum            'C42 H39 Cl2 O3 P2 Ru'
_chemical_formula_weight         825.64

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   14.9656(5)
_cell_length_b                   20.9809(6)
_cell_length_c                   23.6937(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7439.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22133
_cell_measurement_theta_min      1.879
_cell_measurement_theta_max      25.413

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             3384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
Multi-scan (SADABS; Krause et al., 2015)
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22133
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6815
_reflns_number_gt                4826
_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    ?
_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)+(0.0393P)²+0.7401P] 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         6815
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.2431(3) 0.69664(15) 0.28477(15) 0.0401(9) Uani 1 1 d . . . . .
C2 C 0.3311(3) 0.68374(19) 0.27203(18) 0.0566(11) Uani 1 1 d . . . . .
H2 H 0.371949 0.676374 0.300892 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3590(3) 0.6817(2) 0.2159(2) 0.0740(14) Uani 1 1 d . . . . .
H3 H 0.418464 0.672907 0.207544 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3008(4) 0.6924(2) 0.1738(2) 0.0756(15) Uani 1 1 d . . . . .
H4 H 0.320252 0.690773 0.136516 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2136(4) 0.70560(19) 0.18506(18) 0.0698(14) Uani 1 1 d . . . . .
H5 H 0.173816 0.713076 0.155637 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1839(3) 0.70789(17) 0.24092(17) 0.0562(11) Uani 1 1 d . . . . .
H6 H 0.124310 0.716970 0.248687 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1163(3) 0.63954(16) 0.35953(15) 0.0404(9) Uani 1 1 d . . . . .
C8 C 0.1287(3) 0.58466(18) 0.32801(17) 0.0562(11) Uani 1 1 d . . . . .
H8 H 0.178877 0.580628 0.305162 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0664(3) 0.53561(19) 0.33037(18) 0.0645(13) Uani 1 1 d . . . . .
H9 H 0.074852 0.499089 0.308771 0.077 Uiso 1 1 calc R U . . .
C10 C -0.0073(3) 0.5407(2) 0.36433(19) 0.0627(12) Uani 1 1 d . . . . .
H10 H -0.048873 0.507830 0.365793 0.075 Uiso 1 1 calc R U . . .
C11 C -0.0195(3) 0.5942(2) 0.39592(19) 0.0604(12) Uani 1 1 d . . . . .
H11 H -0.069015 0.597359 0.419473 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0414(3) 0.64439(18) 0.39334(16) 0.0505(10) Uani 1 1 d . . . . .
H12 H 0.031634 0.681141 0.414396 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2935(3) 0.66374(18) 0.39702(15) 0.0464(10) Uani 1 1 d . . . . .
H13A H 0.302232 0.621007 0.382386 0.056 Uiso 1 1 calc R U . . .
H13B H 0.348118 0.687441 0.390118 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2790(3) 0.65942(17) 0.46057(16) 0.0527(11) Uani 1 1 d . . . . .
H14A H 0.288362 0.615703 0.472508 0.063 Uiso 1 1 calc R U . . .
H14B H 0.217496 0.670519 0.468957 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3407(3) 0.70283(17) 0.49446(17) 0.0564(11) Uani 1 1 d . . . . .
H15A H 0.347672 0.684859 0.531921 0.068 Uiso 1 1 calc R U . . .
H15B H 0.399119 0.702625 0.476677 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3105(3) 0.77127(17) 0.50050(15) 0.0481(10) Uani 1 1 d . . . . .
H16A H 0.353062 0.792616 0.524942 0.058 Uiso 1 1 calc R U . . .
H16B H 0.253747 0.770859 0.520217 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4072(2) 0.82158(16) 0.40440(14) 0.0373(9) Uani 1 1 d . . . . .
C18 C 0.4185(3) 0.8215(2) 0.34713(16) 0.0618(12) Uani 1 1 d . . . . .
H18 H 0.369296 0.816444 0.323618 0.074 Uiso 1 1 calc R U . . .
C19 C 0.5027(3) 0.8290(3) 0.32388(19) 0.0804(15) Uani 1 1 d . . . . .
H19 H 0.509282 0.829918 0.284859 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5758(3) 0.8349(2) 0.3573(2) 0.0749(14) Uani 1 1 d . . . . .
H20 H 0.632112 0.840637 0.341465 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5658(3) 0.8324(2) 0.4145(2) 0.0729(14) Uani 1 1 d . . . . .
H21 H 0.615752 0.834897 0.437771 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4828(3) 0.8264(2) 0.43758(18) 0.0616(12) Uani 1 1 d . . . . .
H22 H 0.476944 0.825427 0.476647 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2936(3) 0.89935(17) 0.47097(14) 0.0420(9) Uani 1 1 d . . . . .
C24 C 0.3460(4) 0.94891(19) 0.45397(19) 0.0740(15) Uani 1 1 d . . . . .
H24 H 0.382142 0.944375 0.422281 0.089 Uiso 1 1 calc R U . . .
C25 C 0.3460(4) 1.0057(2) 0.4833(2) 0.0894(18) Uani 1 1 d . . . . .
H25 H 0.380867 1.039530 0.470642 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2954(3) 1.0127(2) 0.53070(18) 0.0606(12) Uani 1 1 d . . . . .
H26 H 0.298364 1.050146 0.551605 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2415(3) 0.9654(2) 0.54696(18) 0.0633(12) Uani 1 1 d . . . . .
H27 H 0.205173 0.970570 0.578460 0.076 Uiso 1 1 calc R U . . .
C28 C 0.2396(3) 0.90869(19) 0.51710(17) 0.0602(12) Uani 1 1 d . . . . .
H28 H 0.201059 0.876376 0.528478 0.072 Uiso 1 1 calc R U . . .
C29 C 0.1232(2) 0.94346(16) 0.35734(15) 0.0386(9) Uani 1 1 d . . . . .
C30 C 0.1723(2) 0.94165(15) 0.30535(14) 0.0364(8) Uani 1 1 d . . . . .
C31 C 0.2192(2) 0.88704(15) 0.28588(13) 0.0343(8) Uani 1 1 d . . . . .
C32 C 0.2675(2) 0.89012(16) 0.23528(13) 0.0381(9) Uani 1 1 d . . . . .
H32 H 0.298107 0.854179 0.222927 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2707(2) 0.94486(17) 0.20335(14) 0.0408(9) Uani 1 1 d . . . . .
C34 C 0.2273(3) 0.99977(17) 0.22251(16) 0.0499(10) Uani 1 1 d . . . . .
H34 H 0.230737 1.037422 0.201915 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1805(3) 0.99770(16) 0.27105(16) 0.0460(10) Uani 1 1 d . . . . .
H35 H 0.151859 1.034668 0.282976 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0678(3) 1.00026(16) 0.37351(16) 0.0417(9) Uani 1 1 d . . . . .
C37 C 0.0695(3) 1.02049(17) 0.42868(17) 0.0510(11) Uani 1 1 d . . . . .
H37 H 0.104654 0.999030 0.454877 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0193(3) 1.0725(2) 0.4456(2) 0.0646(13) Uani 1 1 d . . . . .
H38 H 0.020549 1.086058 0.482969 0.078 Uiso 1 1 calc R U . . .
C39 C -0.0319(3) 1.1035(2) 0.4069(2) 0.0722(15) Uani 1 1 d . . . . .
H39 H -0.063575 1.139692 0.417730 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0376(3) 1.0825(2) 0.3528(2) 0.0716(14) Uani 1 1 d . . . . .
H40 H -0.075144 1.102979 0.327307 0.086 Uiso 1 1 calc R U . . .
C42 C 0.3638(3) 0.8983(2) 0.13400(17) 0.0690(14) Uani 1 1 d . . . . .
H42A H 0.409426 0.887589 0.160830 0.103 Uiso 1 1 calc R U . . .
H42B H 0.390903 0.909181 0.098578 0.103 Uiso 1 1 calc R U . . .
H42C H 0.324739 0.862442 0.128882 0.103 Uiso 1 1 calc R U . . .
41 C 0.0124(3) 1.03086(18) 0.33577(18) 0.0553(11) Uani 1 1 d . . . . .
H41 H 0.008774 1.016578 0.298679 0.066 Uiso 1 1 calc R U . . .
O1 O 0.12372(17) 0.89965(11) 0.39307(10) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.22423(16) 0.83154(10) 0.31147(9) 0.0383(6) Uani 1 1 d . . . . .
O3 O 0.31423(19) 0.95060(12) 0.15411(11) 0.0562(8) Uani 1 1 d . . . . .
P1 P 0.20309(7) 0.70136(4) 0.35772(4) 0.0362(2) Uani 1 1 d . . . . .
P2 P 0.29668(7) 0.82100(4) 0.43721(4) 0.0360(2) Uani 1 1 d . . . . .
Cl1 Cl 0.02935(7) 0.79148(5) 0.33118(4) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09381(7) 0.78192(4) 0.46760(4) 0.0496(3) Uani 1 1 d . . . . .
Ru Ru 0.16554(2) 0.80395(2) 0.38146(2) 0.03342(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(5) . ?
C1 C6 1.386(5) . ?
C1 P1 1.832(4) . ?
C2 C3 1.395(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.344(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(5) . ?
C7 C8 1.385(5) . ?
C7 P1 1.836(4) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.524(5) . ?
C13 P1 1.823(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.526(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 P2 1.839(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.367(5) . ?
C17 C22 1.382(5) . ?
C17 P2 1.827(4) . ?
C18 C19 1.384(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.357(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.364(5) . ?
C23 C28 1.373(5) . ?
C23 P2 1.829(3) . ?
C24 C25 1.380(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.335(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O1 1.250(4) . ?
C29 C30 1.435(5) . ?
C29 C36 1.501(5) . ?
C30 C31 1.421(4) . ?
C30 C35 1.435(5) . ?
C31 O2 1.315(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 O3 1.342(4) . ?
C33 C34 1.398(5) . ?
C34 C35 1.347(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.375(5) . ?
C36 41 1.378(5) . ?
C37 C38 1.384(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.361(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.359(6) . ?
C39 H39 0.9300 . ?
C40 41 1.378(5) . ?
C40 H40 0.9300 . ?
C42 O3 1.407(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
41 H41 0.9300 . ?
O1 Ru 2.121(2) . ?
O2 Ru 1.964(2) . ?
P1 Ru 2.2947(9) . ?
P2 Ru 2.3925(10) . ?
Cl1 Ru 2.3754(10) . ?
Cl2 Ru 2.3520(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.7(4) . . ?
C2 C1 P1 122.0(3) . . ?
C6 C1 P1 119.3(3) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 P1 122.4(3) . . ?
C8 C7 P1 118.7(3) . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 115.1(3) . . ?
C14 C13 H13A 108.5 . . ?
P1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
P1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.4(3) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 P2 119.7(3) . . ?
C15 C16 H16A 107.4 . . ?
P2 C16 H16A 107.4 . . ?
C15 C16 H16B 107.4 . . ?
P2 C16 H16B 107.4 . . ?
H16A C16 H16B 106.9 . . ?
C18 C17 C22 117.6(4) . . ?
C18 C17 P2 122.3(3) . . ?
C22 C17 P2 120.0(3) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.7(4) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C24 C23 C28 117.7(3) . . ?
C24 C23 P2 122.8(3) . . ?
C28 C23 P2 119.4(3) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 121.1(4) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
O1 C29 C30 124.0(3) . . ?
O1 C29 C36 114.5(3) . . ?
C30 C29 C36 121.5(3) . . ?
C31 C30 C29 123.6(3) . . ?
C31 C30 C35 115.8(3) . . ?
C29 C30 C35 120.6(3) . . ?
O2 C31 C32 114.0(3) . . ?
O2 C31 C30 126.3(3) . . ?
C32 C31 C30 119.7(3) . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O3 C33 C32 124.8(3) . . ?
O3 C33 C34 115.7(3) . . ?
C32 C33 C34 119.5(3) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 123.7(3) . . ?
C34 C35 H35 118.2 . . ?
C30 C35 H35 118.2 . . ?
C37 C36 41 119.0(4) . . ?
C37 C36 C29 118.5(3) . . ?
41 C36 C29 122.4(3) . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 41 119.9(4) . . ?
C39 C40 H40 120.1 . . ?
41 C40 H40 120.1 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 41 C36 120.2(4) . . ?
C40 41 H41 119.9 . . ?
C36 41 H41 119.9 . . ?
C29 O1 Ru 127.6(2) . . ?
C31 O2 Ru 128.7(2) . . ?
C33 O3 C42 118.7(3) . . ?
C13 P1 C1 102.46(17) . . ?
C13 P1 C7 101.99(17) . . ?
C1 P1 C7 102.42(16) . . ?
C13 P1 Ru 117.57(13) . . ?
C1 P1 Ru 111.23(11) . . ?
C7 P1 Ru 118.92(12) . . ?
C17 P2 C23 101.71(17) . . ?
C17 P2 C16 104.40(17) . . ?
C23 P2 C16 98.99(16) . . ?
C17 P2 Ru 120.56(12) . . ?
C23 P2 Ru 110.81(13) . . ?
C16 P2 Ru 117.26(14) . . ?
O2 Ru O1 87.85(9) . . ?
O2 Ru P1 87.70(7) . . ?
O1 Ru P1 172.77(7) . . ?
O2 Ru Cl2 174.19(7) . . ?
O1 Ru Cl2 86.49(7) . . ?
P1 Ru Cl2 98.05(3) . . ?
O2 Ru Cl1 89.58(8) . . ?
O1 Ru Cl1 85.19(7) . . ?
P1 Ru Cl1 89.07(4) . . ?
Cl2 Ru Cl1 91.26(4) . . ?
O2 Ru P2 93.17(7) . . ?
O1 Ru P2 91.66(7) . . ?
P1 Ru P2 94.28(3) . . ?
Cl2 Ru P2 85.68(3) . . ?
Cl1 Ru P2 175.74(4) . . ?

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
C6 C1 C2 C3 -0.5(6) . . . . ?
P1 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
P1 C1 C6 C5 178.9(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C12 C7 C8 C9 0.3(6) . . . . ?
P1 C7 C8 C9 177.0(3) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 1.2(7) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
P1 C7 C12 C11 -175.8(3) . . . . ?
C10 C11 C12 C7 -1.6(6) . . . . ?
P1 C13 C14 C15 -110.5(3) . . . . ?
C13 C14 C15 C16 83.5(4) . . . . ?
C14 C15 C16 P2 -61.4(5) . . . . ?
C22 C17 C18 C19 -2.9(6) . . . . ?
P2 C17 C18 C19 172.9(4) . . . . ?
C17 C18 C19 C20 1.6(8) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C19 C20 C21 C22 -2.4(8) . . . . ?
C20 C21 C22 C17 1.0(7) . . . . ?
C18 C17 C22 C21 1.6(6) . . . . ?
P2 C17 C22 C21 -174.3(4) . . . . ?
C28 C23 C24 C25 1.7(7) . . . . ?
P2 C23 C24 C25 -175.3(4) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 C27 -3.9(8) . . . . ?
C25 C26 C27 C28 2.5(7) . . . . ?
C24 C23 C28 C27 -3.1(7) . . . . ?
P2 C23 C28 C27 174.0(4) . . . . ?
C26 C27 C28 C23 1.1(7) . . . . ?
O1 C29 C30 C31 7.1(6) . . . . ?
C36 C29 C30 C31 -174.3(3) . . . . ?
O1 C29 C30 C35 -169.4(3) . . . . ?
C36 C29 C30 C35 9.1(5) . . . . ?
C29 C30 C31 O2 0.4(6) . . . . ?
C35 C30 C31 O2 177.1(3) . . . . ?
C29 C30 C31 C32 -178.3(3) . . . . ?
C35 C30 C31 C32 -1.6(5) . . . . ?
O2 C31 C32 C33 -179.0(3) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 O3 -178.7(3) . . . . ?
C31 C32 C33 C34 2.1(6) . . . . ?
O3 C33 C34 C35 178.6(4) . . . . ?
C32 C33 C34 C35 -2.1(6) . . . . ?
C33 C34 C35 C30 0.3(6) . . . . ?
C31 C30 C35 C34 1.6(6) . . . . ?
C29 C30 C35 C34 178.4(4) . . . . ?
O1 C29 C36 C37 39.6(5) . . . . ?
C30 C29 C36 C37 -139.0(4) . . . . ?
O1 C29 C36 41 -137.2(4) . . . . ?
C30 C29 C36 41 44.1(5) . . . . ?
41 C36 C37 C38 -2.8(6) . . . . ?
C29 C36 C37 C38 -179.8(3) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C37 C38 C39 C40 3.0(7) . . . . ?
C38 C39 C40 41 -3.2(7) . . . . ?
C39 C40 41 C36 0.3(6) . . . . ?
C37 C36 41 C40 2.6(6) . . . . ?
C29 C36 41 C40 179.5(4) . . . . ?
C30 C29 O1 Ru -16.9(5) . . . . ?
C36 C29 O1 Ru 164.4(2) . . . . ?
C32 C31 O2 Ru -177.9(2) . . . . ?
C30 C31 O2 Ru 3.4(5) . . . . ?
C32 C33 O3 C42 -2.9(6) . . . . ?
C34 C33 O3 C42 176.3(4) . . . . ?
C14 C13 P1 C1 -179.1(3) . . . . ?
C14 C13 P1 C7 -73.3(3) . . . . ?
C14 C13 P1 Ru 58.6(3) . . . . ?
C2 C1 P1 C13 -15.7(4) . . . . ?
C6 C1 P1 C13 165.9(3) . . . . ?
C2 C1 P1 C7 -121.2(3) . . . . ?
C6 C1 P1 C7 60.5(3) . . . . ?
C2 C1 P1 Ru 110.8(3) . . . . ?
C6 C1 P1 Ru -67.6(3) . . . . ?
C12 C7 P1 C13 105.9(3) . . . . ?
C8 C7 P1 C13 -70.7(3) . . . . ?
C12 C7 P1 C1 -148.2(3) . . . . ?
C8 C7 P1 C1 35.1(3) . . . . ?
C12 C7 P1 Ru -25.2(4) . . . . ?
C8 C7 P1 Ru 158.2(3) . . . . ?
C18 C17 P2 C23 -113.5(3) . . . . ?
C22 C17 P2 C23 62.2(3) . . . . ?
C18 C17 P2 C16 144.0(3) . . . . ?
C22 C17 P2 C16 -40.3(3) . . . . ?
C18 C17 P2 Ru 9.5(4) . . . . ?
C22 C17 P2 Ru -174.8(3) . . . . ?
C24 C23 P2 C17 22.3(4) . . . . ?
C28 C23 P2 C17 -154.6(3) . . . . ?
C24 C23 P2 C16 129.2(4) . . . . ?
C28 C23 P2 C16 -47.8(4) . . . . ?
C24 C23 P2 Ru -107.1(4) . . . . ?
C28 C23 P2 Ru 76.0(3) . . . . ?
C15 C16 P2 C17 -59.5(4) . . . . ?
C15 C16 P2 C23 -164.1(3) . . . . ?
C15 C16 P2 Ru 76.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 Cl1 0.93 2.88 3.605(4) 136.0 . yes
C12 H12 Cl2 0.93 2.63 3.469(4) 150.2 . yes
C14 H14B Cl2 0.97 2.98 3.783(4) 140.8 . yes
C16 H16B Cl2 0.97 2.71 3.343(4) 123.5 . yes
C28 H28 Cl2 0.93 2.93 3.635(4) 133.6 . yes
C18 H18 O2 0.93 2.21 3.036(5) 147.0 . yes
C22 H22 Cl2 0.93 3.14 3.601(4) 112.4 2_566 yes
C19 H19 Cl1 0.93 2.88 3.778(5) 162.5 8_656 yes
C42 H42A Cl1 0.96 2.71 3.442(5) 133.9 8_656 yes

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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 2042848'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-02-19 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         ?
_chemical_formula_sum            'C42 H39 Cl2 O4 P2 Ru'
_chemical_formula_weight         841.64

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   15.0436(11)
_cell_length_b                   20.4535(9)
_cell_length_c                   24.1086(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7418.1(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9012
_cell_measurement_theta_min      2.612
_cell_measurement_theta_max      25.994

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark white'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74772
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.612
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7286
_reflns_number_gt                4600
_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-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)+29.5924P] 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         7286
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
C1 C 0.2522(4) 0.6994(3) 0.2854(2) 0.0419(13) Uani 1 1 d . . . . .
C2 C 0.3418(4) 0.6895(3) 0.2731(3) 0.0588(17) Uani 1 1 d . . . . .
H2 H 0.382312 0.683351 0.301746 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3708(6) 0.6887(4) 0.2188(3) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.430632 0.681935 0.211079 0.092 Uiso 1 1 calc R U . . .
C4 C 0.3127(6) 0.6977(4) 0.1767(3) 0.078(2) Uani 1 1 d . . . . .
H4 H 0.332589 0.697101 0.140142 0.093 Uiso 1 1 calc R U . . .
C5 C 0.2249(6) 0.7077(3) 0.1879(3) 0.068(2) Uani 1 1 d . . . . .
H5 H 0.185331 0.713888 0.158762 0.081 Uiso 1 1 calc R U . . .
C6 C 0.1936(5) 0.7088(3) 0.2420(3) 0.0573(17) Uani 1 1 d . . . . .
H6 H 0.133540 0.715876 0.248966 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1242(4) 0.6416(3) 0.3578(2) 0.0392(13) Uani 1 1 d . . . . .
C8 C 0.1361(5) 0.5841(3) 0.3285(3) 0.0572(18) Uani 1 1 d . . . . .
H8 H 0.187133 0.578744 0.307140 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0737(5) 0.5347(3) 0.3302(3) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.082492 0.496660 0.309861 0.077 Uiso 1 1 calc R U . . .
C10 C -0.0006(5) 0.5418(3) 0.3618(3) 0.0618(19) Uani 1 1 d . . . . .
H10 H -0.042705 0.508530 0.363020 0.074 Uiso 1 1 calc R U . . .
C11 C -0.0133(5) 0.5979(3) 0.3919(3) 0.0598(18) Uani 1 1 d . . . . .
H11 H -0.063514 0.602314 0.414155 0.072 Uiso 1 1 calc R U . . .
C12 C 0.0481(4) 0.6478(3) 0.3893(3) 0.0488(15) Uani 1 1 d . . . . .
H12 H 0.038108 0.686196 0.408946 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3000(4) 0.6613(3) 0.3949(2) 0.0455(15) Uani 1 1 d . . . . .
H13A H 0.308340 0.618114 0.379058 0.055 Uiso 1 1 calc R U . . .
H13B H 0.354986 0.685320 0.389830 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2828(5) 0.6538(3) 0.4574(2) 0.0574(18) Uani 1 1 d . . . . .
H14A H 0.221568 0.665548 0.465249 0.069 Uiso 1 1 calc R U . . .
H14B H 0.290908 0.608403 0.467811 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3437(5) 0.6960(3) 0.4921(2) 0.0581(18) Uani 1 1 d . . . . .
H15A H 0.402534 0.695021 0.475638 0.070 Uiso 1 1 calc R U . . .
H15B H 0.348389 0.676613 0.528745 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3161(5) 0.7669(3) 0.4988(2) 0.0508(16) Uani 1 1 d . . . . .
H16A H 0.358038 0.787138 0.524087 0.061 Uiso 1 1 calc R U . . .
H16B H 0.258725 0.767062 0.517215 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4180(4) 0.8205(3) 0.4072(2) 0.0377(13) Uani 1 1 d . . . . .
C18 C 0.4301(4) 0.8269(4) 0.3512(2) 0.0603(19) Uani 1 1 d . . . . .
H18 H 0.380979 0.826277 0.327728 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5142(5) 0.8343(4) 0.3290(3) 0.081(2) Uani 1 1 d . . . . .
H19 H 0.521591 0.839209 0.290905 0.097 Uiso 1 1 calc R U . . .
C20 C 0.5865(5) 0.8344(4) 0.3633(3) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.643224 0.840585 0.348850 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5748(5) 0.8252(4) 0.4189(3) 0.066(2) Uani 1 1 d . . . . .
H21 H 0.624054 0.823065 0.442092 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4914(4) 0.8192(3) 0.4407(3) 0.0592(18) Uani 1 1 d . . . . .
H22 H 0.484484 0.814160 0.478798 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3062(4) 0.8987(3) 0.4740(2) 0.0438(14) Uani 1 1 d . . . . .
C24 C 0.3604(5) 0.9496(3) 0.4592(3) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.396725 0.945829 0.428158 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3617(5) 1.0062(3) 0.4901(3) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.398819 1.040411 0.479523 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3094(5) 1.0128(3) 0.5358(3) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.312558 1.050400 0.557466 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2530(5) 0.9642(4) 0.5492(3) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.215035 0.969327 0.579343 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2507(4) 0.9073(3) 0.5193(2) 0.0547(17) Uani 1 1 d . . . . .
H28 H 0.211632 0.874232 0.529491 0.066 Uiso 1 1 calc R U . . .
C29 C 0.1286(4) 0.9493(3) 0.3523(2) 0.0424(14) Uani 1 1 d . . . . .
C30 C 0.1762(4) 0.9455(3) 0.3004(2) 0.0397(13) Uani 1 1 d . . . . .
C31 C 0.2292(4) 0.8909(3) 0.2847(2) 0.0378(13) Uani 1 1 d . . . . .
C32 C 0.2753(4) 0.8914(3) 0.2342(2) 0.0439(15) Uani 1 1 d . . . . .
H32 H 0.308373 0.855150 0.223503 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2718(4) 0.9457(3) 0.2003(2) 0.0443(15) Uani 1 1 d . . . . .
C34 C 0.2244(4) 1.0007(3) 0.2164(3) 0.0530(17) Uani 1 1 d . . . . .
H34 H 0.223775 1.037697 0.194007 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1792(4) 1.0002(3) 0.2647(2) 0.0481(15) Uani 1 1 d . . . . .
H35 H 0.148547 1.037775 0.275042 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0659(4) 1.0026(3) 0.3647(3) 0.0461(15) Uani 1 1 d . . . . .
C37 C 0.0550(4) 1.0251(3) 0.4185(3) 0.0526(16) Uani 1 1 d . . . . .
C38 C -0.0008(5) 1.0772(3) 0.4301(3) 0.064(2) Uani 1 1 d . . . . .
H38 H -0.004919 1.093208 0.466128 0.076 Uiso 1 1 calc R U . . .
C39 C -0.0500(5) 1.1051(3) 0.3885(4) 0.072(2) Uani 1 1 d . . . . .
H39 H -0.086403 1.140725 0.395999 0.087 Uiso 1 1 calc R U . . .
C40 C -0.0454(5) 1.0804(3) 0.3360(4) 0.076(2) Uani 1 1 d . . . . .
H40 H -0.080101 1.098637 0.308079 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3680(5) 0.8968(3) 0.1333(3) 0.070(2) Uani 1 1 d . . . . .
H42A H 0.412629 0.888676 0.160963 0.104 Uiso 1 1 calc R U . . .
H42B H 0.396233 0.907729 0.098815 0.104 Uiso 1 1 calc R U . . .
H42C H 0.332259 0.858383 0.128516 0.104 Uiso 1 1 calc R U . . .
41 C 0.0101(5) 1.0289(3) 0.3239(3) 0.0608(18) Uani 1 1 d . . . . .
H41 H 0.010571 1.011359 0.288257 0.073 Uiso 1 1 calc R U . . .
O1 O 0.1406(3) 0.90831(17) 0.39082(15) 0.0457(10) Uani 1 1 d . . . . .
O2 O 0.2400(3) 0.83674(17) 0.31256(14) 0.0397(9) Uani 1 1 d . . . . .
O3 O 0.3132(3) 0.9498(2) 0.15064(17) 0.0635(13) Uani 1 1 d . . . . .
O4 O 0.1007(4) 1.0010(2) 0.46226(19) 0.0745(15) Uani 1 1 d . . . . .
H4A H 0.122650 0.965708 0.453884 0.112 Uiso 1 1 calc R U . . .
P1 P 0.21206(10) 0.70278(7) 0.35680(6) 0.0378(3) Uani 1 1 d . . . . .
P2 P 0.30700(10) 0.82014(7) 0.43790(5) 0.0376(3) Uani 1 1 d . . . . .
Cl1 Cl 0.04489(10) 0.80012(8) 0.32790(7) 0.0536(4) Uani 1 1 d . . . . .
Cl2 Cl 0.10159(11) 0.78811(8) 0.46359(6) 0.0522(4) Uani 1 1 d . . . . .
Ru Ru 0.17827(3) 0.80845(2) 0.38047(2) 0.03466(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.382(8) . ?
C1 C2 1.395(8) . ?
C1 P1 1.825(6) . ?
C2 C3 1.381(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.378(8) . ?
C7 C8 1.384(8) . ?
C7 P1 1.821(5) . ?
C8 C9 1.380(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.536(8) . ?
C13 P1 1.821(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.512(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.516(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 P2 1.834(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.368(7) . ?
C17 C22 1.370(8) . ?
C17 P2 1.826(6) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.369(8) . ?
C23 C28 1.387(8) . ?
C23 P2 1.827(6) . ?
C24 C25 1.377(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.362(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.347(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O1 1.264(6) . ?
C29 C30 1.444(8) . ?
C29 C36 1.472(8) . ?
C30 C35 1.411(7) . ?
C30 C31 1.424(7) . ?
C31 O2 1.305(6) . ?
C31 C32 1.402(7) . ?
C32 C33 1.379(7) . ?
C32 H32 0.9300 . ?
C33 O3 1.352(7) . ?
C33 C34 1.387(8) . ?
C34 C35 1.348(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.388(8) . ?
C36 41 1.400(8) . ?
C37 O4 1.351(7) . ?
C37 C38 1.385(8) . ?
C38 C39 1.372(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(10) . ?
C39 H39 0.9300 . ?
C40 41 1.376(9) . ?
C40 H40 0.9300 . ?
C42 O3 1.424(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
41 H41 0.9300 . ?
O1 Ru 2.134(3) . ?
O2 Ru 1.969(3) . ?
O4 H4A 0.8200 . ?
P1 Ru 2.2924(14) . ?
P2 Ru 2.3927(16) . ?
Cl1 Ru 2.3792(16) . ?
Cl2 Ru 2.3494(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.4(6) . . ?
C6 C1 P1 119.9(5) . . ?
C2 C1 P1 121.7(5) . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.5(7) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C12 C7 C8 117.9(5) . . ?
C12 C7 P1 123.2(4) . . ?
C8 C7 P1 118.8(5) . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.9(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P1 114.7(4) . . ?
C14 C13 H13A 108.6 . . ?
P1 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
P1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 112.6(5) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 116.0(6) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 P2 120.2(4) . . ?
C15 C16 H16A 107.3 . . ?
P2 C16 H16A 107.3 . . ?
C15 C16 H16B 107.3 . . ?
P2 C16 H16B 107.3 . . ?
H16A C16 H16B 106.9 . . ?
C18 C17 C22 118.5(6) . . ?
C18 C17 P2 121.5(5) . . ?
C22 C17 P2 119.9(4) . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.7(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 117.8(6) . . ?
C24 C23 P2 122.7(5) . . ?
C28 C23 P2 119.4(5) . . ?
C23 C24 C25 120.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.1(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 120.6(6) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O1 C29 C30 122.0(5) . . ?
O1 C29 C36 115.7(5) . . ?
C30 C29 C36 122.2(5) . . ?
C35 C30 C31 116.3(5) . . ?
C35 C30 C29 120.1(5) . . ?
C31 C30 C29 123.3(5) . . ?
O2 C31 C32 113.1(5) . . ?
O2 C31 C30 126.8(5) . . ?
C32 C31 C30 120.1(5) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O3 C33 C32 123.8(6) . . ?
O3 C33 C34 115.8(5) . . ?
C32 C33 C34 120.4(5) . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 123.2(6) . . ?
C34 C35 H35 118.4 . . ?
C30 C35 H35 118.4 . . ?
C37 C36 41 117.4(6) . . ?
C37 C36 C29 120.7(6) . . ?
41 C36 C29 121.8(6) . . ?
O4 C37 C38 115.5(6) . . ?
O4 C37 C36 123.4(6) . . ?
C38 C37 C36 121.0(7) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 41 120.8(8) . . ?
C39 C40 H40 119.6 . . ?
41 C40 H40 119.6 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 41 C36 120.5(7) . . ?
C40 41 H41 119.7 . . ?
C36 41 H41 119.7 . . ?
C29 O1 Ru 125.9(4) . . ?
C31 O2 Ru 128.2(3) . . ?
C33 O3 C42 118.7(5) . . ?
C37 O4 H4A 109.5 . . ?
C7 P1 C13 101.6(3) . . ?
C7 P1 C1 103.1(3) . . ?
C13 P1 C1 102.6(3) . . ?
C7 P1 Ru 118.91(19) . . ?
C13 P1 Ru 118.4(2) . . ?
C1 P1 Ru 110.11(18) . . ?
C17 P2 C23 101.3(3) . . ?
C17 P2 C16 105.0(3) . . ?
C23 P2 C16 98.2(3) . . ?
C17 P2 Ru 120.36(18) . . ?
C23 P2 Ru 111.0(2) . . ?
C16 P2 Ru 117.7(2) . . ?
O2 Ru O1 86.62(14) . . ?
O2 Ru P1 88.03(11) . . ?
O1 Ru P1 171.99(11) . . ?
O2 Ru Cl2 173.10(11) . . ?
O1 Ru Cl2 86.53(11) . . ?
P1 Ru Cl2 98.87(5) . . ?
O2 Ru Cl1 88.60(12) . . ?
O1 Ru Cl1 84.67(12) . . ?
P1 Ru Cl1 89.25(6) . . ?
Cl2 Ru Cl1 91.58(6) . . ?
O2 Ru P2 94.04(12) . . ?
O1 Ru P2 92.95(11) . . ?
P1 Ru P2 93.37(5) . . ?
Cl2 Ru P2 85.50(6) . . ?
Cl1 Ru P2 176.34(6) . . ?

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
C6 C1 C2 C3 -0.4(10) . . . . ?
P1 C1 C2 C3 -178.4(5) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 0.1(13) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C2 C1 C6 C5 0.5(9) . . . . ?
P1 C1 C6 C5 178.5(5) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C12 C7 C8 C9 0.4(9) . . . . ?
P1 C7 C8 C9 176.5(5) . . . . ?
C7 C8 C9 C10 -0.8(11) . . . . ?
C8 C9 C10 C11 -0.1(11) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C8 C7 C12 C11 0.9(9) . . . . ?
P1 C7 C12 C11 -175.0(5) . . . . ?
C10 C11 C12 C7 -1.8(10) . . . . ?
P1 C13 C14 C15 -110.5(5) . . . . ?
C13 C14 C15 C16 82.3(7) . . . . ?
C14 C15 C16 P2 -61.6(8) . . . . ?
C22 C17 C18 C19 -2.3(11) . . . . ?
P2 C17 C18 C19 172.8(6) . . . . ?
C17 C18 C19 C20 0.9(13) . . . . ?
C18 C19 C20 C21 1.9(13) . . . . ?
C19 C20 C21 C22 -3.2(12) . . . . ?
C20 C21 C22 C17 1.7(12) . . . . ?
C18 C17 C22 C21 1.0(10) . . . . ?
P2 C17 C22 C21 -174.2(6) . . . . ?
C28 C23 C24 C25 2.4(11) . . . . ?
P2 C23 C24 C25 -175.5(6) . . . . ?
C23 C24 C25 C26 0.2(12) . . . . ?
C24 C25 C26 C27 -3.0(12) . . . . ?
C25 C26 C27 C28 3.2(12) . . . . ?
C26 C27 C28 C23 -0.5(11) . . . . ?
C24 C23 C28 C27 -2.3(10) . . . . ?
P2 C23 C28 C27 175.7(5) . . . . ?
O1 C29 C30 C35 -163.3(6) . . . . ?
C36 C29 C30 C35 14.2(9) . . . . ?
O1 C29 C30 C31 10.1(9) . . . . ?
C36 C29 C30 C31 -172.4(5) . . . . ?
C35 C30 C31 O2 176.4(5) . . . . ?
C29 C30 C31 O2 2.8(9) . . . . ?
C35 C30 C31 C32 -4.7(8) . . . . ?
C29 C30 C31 C32 -178.3(5) . . . . ?
O2 C31 C32 C33 -179.0(5) . . . . ?
C30 C31 C32 C33 2.0(9) . . . . ?
C31 C32 C33 O3 -179.0(6) . . . . ?
C31 C32 C33 C34 1.5(9) . . . . ?
O3 C33 C34 C35 178.4(6) . . . . ?
C32 C33 C34 C35 -2.1(10) . . . . ?
C33 C34 C35 C30 -0.9(10) . . . . ?
C31 C30 C35 C34 4.3(9) . . . . ?
C29 C30 C35 C34 178.1(6) . . . . ?
O1 C29 C36 C37 29.8(8) . . . . ?
C30 C29 C36 C37 -147.8(6) . . . . ?
O1 C29 C36 41 -145.0(6) . . . . ?
C30 C29 C36 41 37.3(9) . . . . ?
41 C36 C37 O4 176.0(6) . . . . ?
C29 C36 C37 O4 0.9(10) . . . . ?
41 C36 C37 C38 -8.0(9) . . . . ?
C29 C36 C37 C38 177.0(6) . . . . ?
O4 C37 C38 C39 179.9(6) . . . . ?
C36 C37 C38 C39 3.5(10) . . . . ?
C37 C38 C39 C40 1.5(11) . . . . ?
C38 C39 C40 41 -1.9(12) . . . . ?
C39 C40 41 C36 -2.8(11) . . . . ?
C37 C36 41 C40 7.6(10) . . . . ?
C29 C36 41 C40 -177.4(6) . . . . ?
C30 C29 O1 Ru -29.8(8) . . . . ?
C36 C29 O1 Ru 152.6(4) . . . . ?
C32 C31 O2 Ru -171.9(4) . . . . ?
C30 C31 O2 Ru 7.1(8) . . . . ?
C32 C33 O3 C42 -3.8(9) . . . . ?
C34 C33 O3 C42 175.7(6) . . . . ?
C12 C7 P1 C13 108.4(5) . . . . ?
C8 C7 P1 C13 -67.5(5) . . . . ?
C12 C7 P1 C1 -145.6(5) . . . . ?
C8 C7 P1 C1 38.6(5) . . . . ?
C12 C7 P1 Ru -23.4(6) . . . . ?
C8 C7 P1 Ru 160.7(4) . . . . ?
C14 C13 P1 C7 -71.1(5) . . . . ?
C14 C13 P1 C1 -177.6(4) . . . . ?
C14 C13 P1 Ru 61.0(5) . . . . ?
C6 C1 P1 C7 56.2(5) . . . . ?
C2 C1 P1 C7 -125.9(5) . . . . ?
C6 C1 P1 C13 161.4(5) . . . . ?
C2 C1 P1 C13 -20.6(6) . . . . ?
C6 C1 P1 Ru -71.7(5) . . . . ?
C2 C1 P1 Ru 106.2(5) . . . . ?
C18 C17 P2 C23 -109.8(6) . . . . ?
C22 C17 P2 C23 65.2(6) . . . . ?
C18 C17 P2 C16 148.5(5) . . . . ?
C22 C17 P2 C16 -36.5(6) . . . . ?
C18 C17 P2 Ru 12.9(6) . . . . ?
C22 C17 P2 Ru -172.1(4) . . . . ?
C24 C23 P2 C17 23.1(6) . . . . ?
C28 C23 P2 C17 -154.8(5) . . . . ?
C24 C23 P2 C16 130.2(6) . . . . ?
C28 C23 P2 C16 -47.6(6) . . . . ?
C24 C23 P2 Ru -105.9(6) . . . . ?
C28 C23 P2 Ru 76.2(5) . . . . ?
C15 C16 P2 C17 -59.7(6) . . . . ?
C15 C16 P2 C23 -163.8(6) . . . . ?
C15 C16 P2 Ru 77.3(6) . . . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 2042847'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;

_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H41 Cl2 O5 P2 Ru [+ solvent]'
_chemical_formula_sum            'C43 H41 Cl2 O5 P2 Ru [+ solvent]'
_chemical_formula_weight         871.67
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.380(5)
_cell_length_b                   10.2222(9)
_cell_length_c                   19.1646(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.576(7)
_cell_angle_gamma                90
_cell_volume                     7912.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      2.88
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_exptl_absorpt_coefficient_mu    0.657
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             3576
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19249
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2843
_reflns_number_total             7187
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     539
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          1.944
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C38-C39
 1.39 with sigma of 0.02
 C40-C39
 1.39 with sigma of 0.02
 O5-C43
 1.43 with sigma of 0.02
 C39-O5 = O5-C44
 1.59 with sigma of 0.02
 C39-O6 = O6-C43
 1.59 with sigma of 0.02
 C38-C40
 2.4 with sigma of 0.04
 C43-C39
 2.39 with sigma of 0.04
 C39-C44
 2.754 with sigma of 0.04
 C39-C43
 2.754 with sigma of 0.04
3. Restrained planarity
 C36, C37, C38, O5, C40, C41
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C43) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C44) = Uanis(C43)
6. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) O5(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) O6(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
7.b Me refined with riding coordinates:
 C42(H42A,H42B,H42C)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C34(H34), C35(H35), C38(H38),
 C40(H40), C41(H41)
7.d Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41)
7.e Tetrahedral OH refined with riding coordinates:
 O4(H4A)
7.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.2035(2) 1.1754(9) 0.1181(5) 0.085(2) Uani 1 1 d . U . . .
C2 C 0.1986(3) 1.2898(10) 0.1524(7) 0.118(4) Uani 1 1 d . U . . .
H2 H 0.1941 1.2849 0.1978 0.142 Uiso 1 1 calc R U . . .
C3 C 0.2002(3) 1.4064(12) 0.1231(8) 0.139(4) Uani 1 1 d . U . . .
H3 H 0.1980 1.4812 0.1494 0.166 Uiso 1 1 calc R U . . .
C4 C 0.2050(3) 1.4190(12) 0.0530(8) 0.136(4) Uani 1 1 d . U . . .
H4 H 0.2042 1.4999 0.0305 0.164 Uiso 1 1 calc R U . . .
C5 C 0.2109(3) 1.3092(11) 0.0204(6) 0.120(4) Uani 1 1 d . U . . .
H5 H 0.2160 1.3149 -0.0244 0.144 Uiso 1 1 calc R U . . .
C6 C 0.2098(3) 1.1867(9) 0.0508(5) 0.099(3) Uani 1 1 d . U . . .
H6 H 0.2132 1.1121 0.0256 0.119 Uiso 1 1 calc R U . . .
C7 C 0.2391(2) 0.9385(9) 0.1446(4) 0.077(2) Uani 1 1 d . U . . .
C8 C 0.2683(2) 1.0017(10) 0.1730(5) 0.090(3) Uani 1 1 d . U . . .
H8 H 0.2680 1.0785 0.1988 0.108 Uiso 1 1 calc R U . . .
C9 C 0.2989(3) 0.9496(11) 0.1629(6) 0.108(3) Uani 1 1 d . U . . .
H9 H 0.3185 0.9946 0.1812 0.130 Uiso 1 1 calc R U . . .
C10 C 0.3001(3) 0.8390(12) 0.1282(6) 0.108(3) Uani 1 1 d . U . . .
H10 H 0.3202 0.8045 0.1226 0.129 Uiso 1 1 calc R U . . .
C11 C 0.2715(3) 0.7778(10) 0.1011(5) 0.098(3) Uani 1 1 d . U . . .
H11 H 0.2722 0.7019 0.0747 0.117 Uiso 1 1 calc R U . . .
C12 C 0.2403(2) 0.8213(9) 0.1101(4) 0.085(3) Uani 1 1 d . U . . .
H12 H 0.2213 0.7724 0.0932 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2089(2) 1.0435(10) 0.2527(4) 0.097(3) Uani 1 1 d . U . . .
H13A H 0.2294 1.0923 0.2664 0.116 Uiso 1 1 calc R U . . .
H13B H 0.1914 1.0980 0.2631 0.116 Uiso 1 1 calc R U . . .
C14 C 0.2116(3) 0.9229(12) 0.2987(5) 0.118(4) Uani 1 1 d . U . . .
H14A H 0.2121 0.8462 0.2691 0.142 Uiso 1 1 calc R U . . .
H14B H 0.2323 0.9257 0.3341 0.142 Uiso 1 1 calc R U . . .
C15 C 0.1839(3) 0.9106(12) 0.3356(5) 0.123(4) Uani 1 1 d . U . . .
H15A H 0.1799 0.9959 0.3543 0.148 Uiso 1 1 calc R U . . .
H15B H 0.1908 0.8526 0.3762 0.148 Uiso 1 1 calc R U . . .
C16 C 0.1509(2) 0.8598(10) 0.2911(4) 0.100(3) Uani 1 1 d . U . . .
H16A H 0.1355 0.8551 0.3227 0.120 Uiso 1 1 calc R U . . .
H16B H 0.1546 0.7707 0.2773 0.120 Uiso 1 1 calc R U . . .
C17 C 0.1222(2) 1.1064(9) 0.2431(4) 0.080(2) Uani 1 1 d . U . . .
C18 C 0.1224(3) 1.2168(10) 0.2016(5) 0.119(4) Uani 1 1 d . U . . .
H18 H 0.1280 1.2078 0.1574 0.143 Uiso 1 1 calc R U . . .
C19 C 0.1145(4) 1.3432(11) 0.2234(7) 0.150(5) Uani 1 1 d . U . . .
H19 H 0.1157 1.4168 0.1955 0.180 Uiso 1 1 calc R U . A 2
C20 C 0.1052(4) 1.3518(12) 0.2863(7) 0.147(5) Uani 1 1 d . U . . .
H20 H 0.0979 1.4317 0.3002 0.177 Uiso 1 1 calc R U . . .
C21 C 0.1062(3) 1.2445(12) 0.3309(6) 0.129(4) Uani 1 1 d . U . . .
H21 H 0.1011 1.2534 0.3756 0.155 Uiso 1 1 calc R U . . .
C22 C 0.1150(2) 1.1240(10) 0.3081(5) 0.098(3) Uani 1 1 d . U . . .
H22 H 0.1159 1.0524 0.3385 0.117 Uiso 1 1 calc R U . . .
C23 C 0.0891(2) 0.8724(10) 0.1949(4) 0.082(2) Uani 1 1 d . U . . .
C24 C 0.0607(3) 0.9444(11) 0.1857(5) 0.101(3) Uani 1 1 d . U . . .
H24 H 0.0621 1.0349 0.1900 0.122 Uiso 1 1 calc R U . . .
C25 C 0.0298(3) 0.8857(13) 0.1701(6) 0.122(4) Uani 1 1 d . U . . .
H25 H 0.0108 0.9370 0.1619 0.146 Uiso 1 1 calc R U . . .
C26 C 0.0273(3) 0.7561(15) 0.1668(6) 0.128(4) Uani 1 1 d . U . . .
H26 H 0.0065 0.7167 0.1591 0.153 Uiso 1 1 calc R U . . .
C27 C 0.0552(3) 0.6804(12) 0.1749(6) 0.124(4) Uani 1 1 d . U . . .
H27 H 0.0536 0.5900 0.1701 0.148 Uiso 1 1 calc R U . . .
C28 C 0.0855(3) 0.7395(11) 0.1900(5) 0.106(3) Uani 1 1 d . U . . .
H28 H 0.1044 0.6875 0.1972 0.128 Uiso 1 1 calc R U . . .
C29 C 0.0828(2) 0.8998(10) 0.0031(5) 0.082(2) Uani 1 1 d . U . . .
C30 C 0.0880(2) 1.0241(10) -0.0253(4) 0.079(2) Uani 1 1 d . U . . .
C31 C 0.1126(2) 1.1110(9) 0.0096(4) 0.070(2) Uani 1 1 d . U . . .
C32 C 0.1153(3) 1.2345(10) -0.0206(5) 0.097(3) Uani 1 1 d . U . . .
H32 H 0.1310 1.2937 0.0031 0.116 Uiso 1 1 calc R U . . .
C33 C 0.0955(3) 1.2685(13) -0.0835(6) 0.116(3) Uani 1 1 d . U . . .
C34 C 0.0718(3) 1.1888(12) -0.1218(6) 0.114(3) Uani 1 1 d . U . . .
H34 H 0.0587 1.2154 -0.1654 0.136 Uiso 1 1 calc R U . . .
C35 C 0.0677(2) 1.0642(11) -0.0931(5) 0.094(3) Uani 1 1 d . U . . .
H35 H 0.0517 1.0074 -0.1181 0.113 Uiso 1 1 calc R U . . .
C36 C 0.05248(17) 0.8209(8) -0.0184(3) 0.096(3) Uani 1 1 d G U . . .
C37 C 0.0543(2) 0.6852(8) -0.0210(4) 0.120(3) Uani 1 1 d G U . . .
C38 C 0.0255(3) 0.6117(6) -0.0415(5) 0.170(5) Uani 1 1 d DG U . . .
H38 H 0.0267 0.5209 -0.0432 0.205 Uiso 1 1 calc R U . . .
C39 C -0.0050(2) 0.6738(10) -0.0594(4) 0.189(6) Uani 1 1 d DG U . . .
C40 C -0.00685(17) 0.8094(11) -0.0568(4) 0.155(4) Uani 1 1 d DG U . . .
H40 H -0.0273 0.8510 -0.0688 0.186 Uiso 1 1 calc R U . . .
C41 C 0.0219(2) 0.8830(7) -0.0363(4) 0.121(3) Uani 1 1 d G U . . .
H41 H 0.0207 0.9737 -0.0346 0.145 Uiso 1 1 calc R U . . .
C42 C 0.1322(5) 1.4714(19) -0.0754(10) 0.296(12) Uani 1 1 d . U . . .
H42A H 0.1325 1.5496 -0.1030 0.444 Uiso 1 1 calc R U . . .
H42B H 0.1303 1.4944 -0.0279 0.444 Uiso 1 1 calc R U . . .
H42C H 0.1523 1.4234 -0.0732 0.444 Uiso 1 1 calc R U . . .
C43 C -0.0569(10) 0.517(4) -0.101(3) 0.508(19) Uani 0.5 1 d D U P B 2
H43A H -0.0737 0.5389 -0.0755 0.762 Uiso 0.5 1 calc R U P B 2
H43B H -0.0585 0.4252 -0.1128 0.762 Uiso 0.5 1 calc R U P B 2
H43C H -0.0601 0.5673 -0.1442 0.762 Uiso 0.5 1 calc R U P B 2
O1 O 0.10472(15) 0.8432(6) 0.0518(3) 0.0871(16) Uani 1 1 d . U . . .
O2 O 0.13328(14) 1.0892(5) 0.0698(3) 0.0777(15) Uani 1 1 d . U . . .
O3 O 0.1015(3) 1.3838(11) -0.1119(6) 0.198(4) Uani 1 1 d . U . . .
O4 O 0.0833(2) 0.6160(7) 0.0002(5) 0.150(3) Uani 1 1 d . U . . .
H4A H 0.0986 0.6670 0.0139 0.226 Uiso 1 1 calc R U . . .
O5 O -0.0430(5) 0.648(3) -0.0891(16) 0.340(12) Uani 0.5 1 d D U P C 1
P1 P 0.20066(6) 1.0160(2) 0.15602(11) 0.0765(7) Uani 1 1 d . U . . .
P2 P 0.12997(6) 0.9449(2) 0.21103(11) 0.0749(7) Uani 1 1 d . U . . .
Cl1 Cl 0.16712(6) 0.8826(3) -0.00522(11) 0.0944(8) Uani 1 1 d . U . . .
Cl2 Cl 0.16519(7) 0.7061(2) 0.14503(14) 0.1112(9) Uani 1 1 d . U . . .
Ru Ru 0.15103(2) 0.91883(7) 0.10548(3) 0.0733(3) Uani 1 1 d . U . . .
C44 C -0.0597(14) 0.632(7) -0.1749(19) 0.508(19) Uani 0.5 1 d D U P C 1
H44A H -0.0768 0.6967 -0.1888 0.762 Uiso 0.5 1 calc R U P C 1
H44B H -0.0691 0.5465 -0.1840 0.762 Uiso 0.5 1 calc R U P C 1
H44C H -0.0430 0.6449 -0.2021 0.762 Uiso 0.5 1 calc R U P C 1
O6 O -0.0218(7) 0.547(2) -0.0532(17) 0.315(12) Uani 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(12) . ?
C1 C6 1.376(12) . ?
C1 P1 1.799(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.325(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.408(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.332(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(12) . ?
C7 C12 1.374(11) . ?
C7 P1 1.832(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.428(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.318(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.341(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(12) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(12) . ?
C13 P1 1.830(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.481(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.533(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 P2 1.812(8) . ?
C17 C18 1.382(12) . ?
C17 C22 1.356(11) . ?
C17 P2 1.814(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.347(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(12) . ?
C23 C28 1.367(12) . ?
C23 P2 1.809(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.329(14) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(15) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.418(12) . ?
C29 C36 1.473(10) . ?
C29 O1 1.288(10) . ?
C30 C31 1.406(11) . ?
C30 C35 1.445(11) . ?
C31 C32 1.403(11) . ?
C31 O2 1.297(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.347(13) . ?
C33 C34 1.361(14) . ?
C33 O3 1.344(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.412(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C37 O4 1.375(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 O5 1.572(17) . ?
C39 O6 1.489(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 O3 1.586(17) . ?
C43 O6 1.571(18) . ?
O1 Ru 2.114(6) . ?
O2 Ru 1.954(5) . ?
O4 H4A 0.8200 . ?
O5 C44 1.65(2) . ?
P1 Ru 2.297(3) . ?
P2 Ru 2.385(2) . ?
Cl1 Ru 2.387(2) . ?
Cl2 Ru 2.335(2) . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.0(9) . . ?
C2 C1 P1 123.2(8) . . ?
C6 C1 P1 119.8(7) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.4(12) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(12) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.7(12) . . ?
C5 C4 H4 121.7 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(13) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 120.0(10) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 118.7(8) . . ?
C8 C7 P1 117.4(7) . . ?
C12 C7 P1 123.9(8) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(9) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(11) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.9(11) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 H11 117.9 . . ?
C10 C11 C12 124.1(10) . . ?
C12 C11 H11 117.9 . . ?
C7 C12 C11 117.7(10) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.1 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.3 . . ?
C14 C13 P1 116.1(7) . . ?
P1 C13 H13A 108.2 . . ?
P1 C13 H13B 108.3 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(9) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C14 C15 C16 116.9(8) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.0 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 107.2 . . ?
C15 C16 H16B 107.1 . . ?
C15 C16 P2 120.8(7) . . ?
H16A C16 H16B 106.8 . . ?
P2 C16 H16A 107.1 . . ?
P2 C16 H16B 107.1 . . ?
C18 C17 P2 121.6(7) . . ?
C22 C17 C18 116.8(8) . . ?
C22 C17 P2 121.5(7) . . ?
C17 C18 H18 118.5 . . ?
C17 C18 C19 122.9(10) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 116.9(11) . . ?
C20 C19 H19 121.5 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(11) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(10) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 122.3(10) . . ?
C17 C22 H22 118.9 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 P2 123.2(8) . . ?
C28 C23 C24 116.5(10) . . ?
C28 C23 P2 120.3(8) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.6(11) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 120.1(12) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 120.0(13) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(13) . . ?
C28 C27 H27 120.4 . . ?
C23 C28 H28 118.8 . . ?
C27 C28 C23 122.6(11) . . ?
C27 C28 H28 118.7 . . ?
C30 C29 C36 125.1(9) . . ?
O1 C29 C30 122.6(9) . . ?
O1 C29 C36 112.3(8) . . ?
C29 C30 C35 119.5(9) . . ?
C31 C30 C29 122.6(8) . . ?
C31 C30 C35 117.9(9) . . ?
C32 C31 C30 119.0(8) . . ?
O2 C31 C30 125.7(8) . . ?
O2 C31 C32 115.2(9) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 123.7(12) . . ?
C32 C33 O3 117.3(13) . . ?
O3 C33 C34 118.8(12) . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C35 117.5(10) . . ?
C35 C34 H34 121.2 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.7(10) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C29 120.5(7) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C29 119.5(7) . . ?
C36 C37 C38 120.0 . . ?
O4 C37 C36 123.6(8) . . ?
O4 C37 C38 116.3(8) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 O5 142.8(13) . . ?
C38 C39 O6 89.9(14) . . ?
C40 C39 O5 97.1(13) . . ?
C40 C39 O6 146.8(15) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
O3 C42 H42C 109.4 . . ?
C29 O1 Ru 127.5(6) . . ?
C31 O2 Ru 126.1(5) . . ?
C33 O3 C42 121.2(12) . . ?
C37 O4 H4A 109.5 . . ?
C39 O5 C44 123(2) . . ?
C1 P1 C7 102.0(4) . . ?
C1 P1 C13 104.8(5) . . ?
C1 P1 Ru 110.6(3) . . ?
C7 P1 Ru 118.8(3) . . ?
C13 P1 C7 102.2(4) . . ?
C13 P1 Ru 116.5(3) . . ?
C16 P2 C17 103.7(4) . . ?
C16 P2 Ru 118.0(3) . . ?
C17 P2 Ru 120.9(3) . . ?
C23 P2 C16 101.8(5) . . ?
C23 P2 C17 101.7(4) . . ?
C23 P2 Ru 108.0(3) . . ?
O1 Ru P1 174.74(18) . . ?
O1 Ru P2 89.63(16) . . ?
O1 Ru Cl1 84.82(16) . . ?
O1 Ru Cl2 87.38(18) . . ?
O2 Ru O1 85.6(2) . . ?
O2 Ru P1 89.76(18) . . ?
O2 Ru P2 91.04(16) . . ?
O2 Ru Cl1 89.07(16) . . ?
O2 Ru Cl2 172.64(19) . . ?
P1 Ru P2 92.99(8) . . ?
P1 Ru Cl1 92.59(9) . . ?
P1 Ru Cl2 97.32(10) . . ?
P2 Ru Cl1 174.42(9) . . ?
Cl2 Ru P2 86.61(9) . . ?
Cl2 Ru Cl1 92.59(9) . . ?
C39 O6 C43 120.9(18) . . ?

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
C1 C2 C3 C4 4(2) . . . . ?
C2 C1 C6 C5 0.0(15) . . . . ?
C2 C1 P1 C7 -130.5(9) . . . . ?
C2 C1 P1 C13 -24.2(10) . . . . ?
C2 C1 P1 Ru 102.1(9) . . . . ?
C2 C3 C4 C5 -6(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C4 C5 C6 C1 -2.4(18) . . . . ?
C6 C1 C2 C3 -0.8(17) . . . . ?
C6 C1 P1 C7 51.8(9) . . . . ?
C6 C1 P1 C13 158.0(8) . . . . ?
C6 C1 P1 Ru -75.7(8) . . . . ?
C7 C8 C9 C10 -1.9(16) . . . . ?
C8 C7 C12 C11 -4.8(12) . . . . ?
C8 C7 P1 C1 55.5(8) . . . . ?
C8 C7 P1 C13 -52.7(8) . . . . ?
C8 C7 P1 Ru 177.5(6) . . . . ?
C8 C9 C10 C11 1.4(17) . . . . ?
C9 C10 C11 C12 -2.9(17) . . . . ?
C10 C11 C12 C7 4.6(14) . . . . ?
C12 C7 C8 C9 3.6(13) . . . . ?
C12 C7 P1 C1 -125.1(8) . . . . ?
C12 C7 P1 C13 126.7(8) . . . . ?
C12 C7 P1 Ru -3.2(9) . . . . ?
C13 C14 C15 C16 78.4(12) . . . . ?
C14 C13 P1 C1 -173.8(7) . . . . ?
C14 C13 P1 C7 -67.7(8) . . . . ?
C14 C13 P1 Ru 63.6(8) . . . . ?
C14 C15 C16 P2 -58.6(12) . . . . ?
C15 C16 P2 C17 -60.1(9) . . . . ?
C15 C16 P2 C23 -165.4(8) . . . . ?
C15 C16 P2 Ru 76.6(8) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C18 C17 C22 C21 3.8(16) . . . . ?
C18 C17 P2 C16 147.0(9) . . . . ?
C18 C17 P2 C23 -107.6(9) . . . . ?
C18 C17 P2 Ru 11.9(10) . . . . ?
C18 C19 C20 C21 6(2) . . . . ?
C19 C20 C21 C22 -4(2) . . . . ?
C20 C21 C22 C17 -0.9(19) . . . . ?
C22 C17 C18 C19 -2.0(18) . . . . ?
C22 C17 P2 C16 -35.0(9) . . . . ?
C22 C17 P2 C23 70.4(9) . . . . ?
C22 C17 P2 Ru -170.1(7) . . . . ?
C23 C24 C25 C26 2.9(18) . . . . ?
C24 C23 C28 C27 1.6(15) . . . . ?
C24 C23 P2 C16 127.2(8) . . . . ?
C24 C23 P2 C17 20.4(9) . . . . ?
C24 C23 P2 Ru -107.9(8) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 C23 -2.5(18) . . . . ?
C28 C23 C24 C25 -1.8(15) . . . . ?
C28 C23 P2 C16 -54.1(8) . . . . ?
C28 C23 P2 C17 -161.0(8) . . . . ?
C28 C23 P2 Ru 70.8(8) . . . . ?
C29 C30 C31 C32 -177.4(8) . . . . ?
C29 C30 C31 O2 0.9(13) . . . . ?
C29 C30 C35 C34 178.4(9) . . . . ?
C29 C36 C37 C38 -179.9(7) . . . . ?
C29 C36 C37 O4 4.4(9) . . . . ?
C29 C36 C41 C40 179.9(7) . . . . ?
C30 C29 C36 C37 144.6(8) . . . . ?
C30 C29 C36 C41 -35.2(10) . . . . ?
C30 C29 O1 Ru 3.9(12) . . . . ?
C30 C31 C32 C33 -2.3(14) . . . . ?
C30 C31 O2 Ru 30.9(11) . . . . ?
C31 C30 C35 C34 -2.1(13) . . . . ?
C31 C32 C33 C34 0.2(18) . . . . ?
C31 C32 C33 O3 -174.3(10) . . . . ?
C32 C31 O2 Ru -150.7(6) . . . . ?
C32 C33 C34 C35 0.8(18) . . . . ?
C32 C33 O3 C42 4(2) . . . . ?
C33 C34 C35 C30 0.2(15) . . . . ?
C34 C33 O3 C42 -170.9(14) . . . . ?
C35 C30 C31 C32 3.1(12) . . . . ?
C35 C30 C31 O2 -178.5(7) . . . . ?
C36 C29 C30 C31 161.5(8) . . . . ?
C36 C29 C30 C35 -19.0(13) . . . . ?
C36 C29 O1 Ru -175.9(5) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 O5 175(2) . . . . ?
C37 C38 C39 O6 -164.7(15) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 O5 C44 -82(4) . . . . ?
C38 C39 O6 C43 -148(4) . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C40 C39 O5 C44 93(4) . . . . ?
C40 C39 O6 C43 56(5) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C41 C36 C37 O4 -175.7(8) . . . . ?
O1 C29 C30 C31 -18.3(13) . . . . ?
O1 C29 C30 C35 161.1(8) . . . . ?
O1 C29 C36 C37 -35.5(9) . . . . ?
O1 C29 C36 C41 144.6(6) . . . . ?
O2 C31 C32 C33 179.2(9) . . . . ?
O3 C33 C34 C35 175.3(10) . . . . ?
O4 C37 C38 C39 176.0(8) . . . . ?
O5 C39 C40 C41 -176.8(12) . . . . ?
P1 C1 C2 C3 -178.6(10) . . . . ?
P1 C1 C6 C5 177.9(8) . . . . ?
P1 C7 C8 C9 -177.0(7) . . . . ?
P1 C7 C12 C11 175.8(7) . . . . ?
P1 C13 C14 C15 -111.8(9) . . . . ?
P2 C17 C18 C19 176.1(10) . . . . ?
P2 C17 C22 C21 -174.3(9) . . . . ?
P2 C23 C24 C25 176.9(8) . . . . ?
P2 C23 C28 C27 -177.1(8) . . . . ?
O6 C39 C40 C41 151(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.348 0.250 111.5 37.7 '4 H2O'
2 0.000 -0.348 0.750 111.5 37.7 '4 H2O'
3 0.500 -0.152 0.250 111.5 37.7 '4 H2O'
4 0.500 0.152 0.750 111.5 37.7 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_SHFSU01_C3                  
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is because of the large methoxy ellipsoids even whether the
 proper disorder modeling over two sites sets of equal occupancy, which also
 hindered refinement convergence.
;
_vrf_PLAT080_C3                  
;
PROBLEM: Maximum Shift/Error ............................       1.94 Why ? 
RESPONSE: This is because of the large methoxy ellipsoids even whether the
 proper disorder modeling over two sites sets of equal occupancy, which also
 hindered refinement convergence.
;
_vrf_PLAT220_C3                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.2 Ratio 
RESPONSE: This is because of the large methoxy ellipsoids even whether the
 proper disorder modeling over two sites sets of equal occupancy. This has
 affected the overall ratio of carbon thermal parameters.
;
_vrf_PLAT242_C3                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C39 Check 
RESPONSE: This is because of the large methoxy ellipsoids even whether the
 proper disorder modeling over two sites sets of equal occupancy. This
 disordered methoxy groups is bonded to C39, resulting in low ADP for its atom
 compared to neighbors.
;



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_C5
_database_code_depnum_ccdc_archive 'CCDC 2042849'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C41 H37 Cl2 O3 P2 Ru [+ solvent]'
_chemical_formula_sum            'C41 H37 Cl2 O3 P2 Ru [+ solvent]'
_chemical_formula_weight         811.62
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07487 3.26765 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36842 0.69938 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30359 0.43700 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   25.485(7)
_cell_length_b                   22.425(7)
_cell_length_c                   17.599(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.34(2)
_cell_angle_gamma                90
_cell_volume                     8305(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20886
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      68.38

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_exptl_absorpt_coefficient_mu    5.237
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             3320
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20886
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         68.38
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -30
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6091
_reflns_number_total             7216
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.9298
_refine_diff_density_min         -1.4852
_refine_diff_density_rms         0.1407
_refine_ls_d_res_high            0.8292
_refine_ls_d_res_low             15.3450
_refine_ls_goodness_of_fit_ref   1.0319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.0319
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1551
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3a)
;
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_refinement_flags_posn
C1 C 0.67511(17) 0.52680(15) 0.5673(3) 0.0318(7) Uani 1.000000 .
C2 C 0.6818(2) 0.47321(18) 0.5333(3) 0.0517(11) Uani 1.000000 .
H2 H 0.7004(2) 0.44058(18) 0.5724(3) 0.0620(13) Uiso 1.000000 R
C3 C 0.6610(3) 0.4682(2) 0.4426(4) 0.0630(13) Uani 1.000000 .
H3 H 0.6661(3) 0.4324(2) 0.4209(4) 0.0756(16) Uiso 1.000000 R
C4 C 0.6329(2) 0.5157(2) 0.3837(3) 0.0566(12) Uani 1.000000 .
H4 H 0.6191(2) 0.5119(2) 0.3225(3) 0.0679(14) Uiso 1.000000 R
C5 C 0.6252(2) 0.5686(2) 0.4150(3) 0.0525(11) Uani 1.000000 .
H5 H 0.6059(2) 0.6007(2) 0.3750(3) 0.0629(13) Uiso 1.000000 R
C6 C 0.6461(2) 0.57431(17) 0.5061(3) 0.0417(9) Uani 1.000000 .
H6 H 0.6407(2) 0.61039(17) 0.5270(3) 0.0501(11) Uiso 1.000000 R
C7 C 0.62920(17) 0.54884(15) 0.6789(2) 0.0312(7) Uani 1.000000 .
C8 C 0.5809(2) 0.5074(2) 0.6285(3) 0.0454(10) Uani 1.000000 .
H8 H 0.5872(2) 0.4756(2) 0.6007(3) 0.0545(12) Uiso 1.000000 R
C9 C 0.5233(2) 0.5130(3) 0.6194(3) 0.0597(13) Uani 1.000000 .
H9 H 0.4913(2) 0.4849(3) 0.5859(3) 0.0716(15) Uiso 1.000000 R
C10 C 0.5137(2) 0.5601(2) 0.6599(3) 0.0587(13) Uani 1.000000 .
H10 H 0.4751(2) 0.5643(2) 0.6534(3) 0.0704(16) Uiso 1.000000 R
C11 C 0.5612(2) 0.6012(2) 0.7100(4) 0.0530(11) Uani 1.000000 .
H11 H 0.5546(2) 0.6330(2) 0.7376(4) 0.0636(14) Uiso 1.000000 R
C12 C 0.6191(2) 0.59551(17) 0.7198(3) 0.0401(9) Uani 1.000000 .
H12 H 0.6511(2) 0.62339(17) 0.7541(3) 0.0481(11) Uiso 1.000000 R
C13 C 0.7302(2) 0.46454(16) 0.7391(3) 0.0401(9) Uani 1.000000 .
H13a H 0.7622(2) 0.45015(16) 0.7300(3) 0.0481(11) Uiso 1.000000 R
H13b H 0.6943(2) 0.43756(16) 0.7070(3) 0.0481(11) Uiso 1.000000 R
C14 C 0.7576(2) 0.46247(18) 0.8419(3) 0.0451(10) Uani 1.000000 .
H14a H 0.7484(2) 0.49997(18) 0.8596(3) 0.0541(12) Uiso 1.000000 R
H14b H 0.7363(2) 0.43110(18) 0.8527(3) 0.0541(12) Uiso 1.000000 R
C15 C 0.8294(2) 0.45145(19) 0.9035(3) 0.0496(11) Uani 1.000000 .
H15a H 0.8397(2) 0.43510(19) 0.9615(3) 0.0595(13) Uiso 1.000000 R
H15b H 0.8398(2) 0.42126(19) 0.8745(3) 0.0595(13) Uiso 1.000000 R
C16 C 0.8722(2) 0.50518(18) 0.9246(3) 0.0435(9) Uani 1.000000 .
H16a H 0.8658(2) 0.53273(18) 0.9612(3) 0.0522(11) Uiso 1.000000 R
H16b H 0.9159(2) 0.49148(18) 0.9633(3) 0.0522(11) Uiso 1.000000 R
C17 C 0.8753(2) 0.49256(19) 0.7635(3) 0.0470(10) Uani 1.000000 .
C18 C 0.8398(2) 0.49275(19) 0.6681(4) 0.0522(11) Uani 1.000000 .
H18 H 0.8092(2) 0.52201(19) 0.6353(4) 0.0627(14) Uiso 1.000000 R
C19 C 0.8500(3) 0.4494(2) 0.6219(5) 0.0757(17) Uani 1.000000 .
H19 H 0.8259(3) 0.4496(2) 0.5580(5) 0.091(2) Uiso 1.000000 R
C20 C 0.8950(4) 0.4064(3) 0.6691(6) 0.100(3) Uani 1.000000 .
H20 H 0.9008(4) 0.3771(3) 0.6370(6) 0.119(3) Uiso 1.000000 R
C21 C 0.9315(4) 0.4062(3) 0.7628(7) 0.113(3) Uani 1.000000 .
H21 H 0.9629(4) 0.3775(3) 0.7947(7) 0.136(4) Uiso 1.000000 R
C22 C 0.9217(3) 0.4490(3) 0.8107(5) 0.0823(19) Uani 1.000000 .
H22 H 0.9462(3) 0.4485(3) 0.8747(5) 0.099(2) Uiso 1.000000 R
C23 C 0.9379(2) 0.5907(2) 0.8876(3) 0.0495(11) Uani 1.000000 .
C24 C 0.9760(3) 0.5930(3) 0.8544(5) 0.0758(18) Uani 1.000000 .
H24 H 0.9655(3) 0.5707(3) 0.8031(5) 0.091(2) Uiso 1.000000 R
C25 C 1.0294(3) 0.6284(4) 0.8976(7) 0.102(3) Uani 1.000000 .
H25 H 1.0543(3) 0.6300(4) 0.8744(7) 0.123(3) Uiso 1.000000 R
C26 C 1.0465(3) 0.6610(3) 0.9731(7) 0.105(3) Uani 1.000000 .
H26 H 1.0833(3) 0.6839(3) 1.0022(7) 0.125(3) Uiso 1.000000 R
C27 C 1.0091(3) 0.6597(3) 1.0062(5) 0.094(2) Uani 1.000000 .
H27 H 1.0205(3) 0.6823(3) 1.0577(5) 0.113(3) Uiso 1.000000 R
C28 C 0.9541(3) 0.6251(2) 0.9637(4) 0.0709(15) Uani 1.000000 .
H28 H 0.9286(3) 0.6250(2) 0.9860(4) 0.0850(18) Uiso 1.000000 R
C29 C 0.85869(18) 0.71988(15) 0.7675(3) 0.0335(8) Uani 1.000000 .
C30 C 0.83872(18) 0.71166(15) 0.6731(3) 0.0331(8) Uani 1.000000 .
C31 C 0.80545(16) 0.65967(14) 0.6208(2) 0.0280(7) Uani 1.000000 .
C32 C 0.78992(18) 0.65398(15) 0.5313(3) 0.0327(8) Uani 1.000000 .
H32 H 0.77047(18) 0.61915(15) 0.4986(3) 0.0392(9) Uiso 1.000000 R
C33 C 0.80266(19) 0.69855(15) 0.4902(3) 0.0352(8) Uani 1.000000 .
C34 C 0.8336(2) 0.75100(16) 0.5399(3) 0.0402(9) Uani 1.000000 .
H34 H 0.8421(2) 0.78159(16) 0.5126(3) 0.0483(11) Uiso 1.000000 R
C35 C 0.8508(2) 0.75618(16) 0.6284(3) 0.0409(9) Uani 1.000000 .
H35 H 0.8715(2) 0.79075(16) 0.6607(3) 0.0491(11) Uiso 1.000000 R
C36 C 0.9038(2) 0.76786(16) 0.8279(3) 0.0420(9) Uani 1.000000 .
C37 C 0.8909(3) 0.7985(2) 0.8835(4) 0.0629(14) Uani 1.000000 .
H37 H 0.8528(3) 0.7919(2) 0.8778(4) 0.0755(16) Uiso 1.000000 R
C38 C 0.9342(3) 0.8392(2) 0.9477(5) 0.0830(19) Uani 1.000000 .
H38 H 0.9257(3) 0.8592(2) 0.9859(5) 0.100(2) Uiso 1.000000 R
C39 C 0.9894(3) 0.8495(2) 0.9545(5) 0.0809(18) Uani 1.000000 .
H39 H 1.0184(3) 0.8770(2) 0.9974(5) 0.097(2) Uiso 1.000000 R
C40 C 1.0032(3) 0.8203(2) 0.8994(4) 0.0731(16) Uani 1.000000 .
H40 H 1.0413(3) 0.8274(2) 0.9055(4) 0.0878(19) Uiso 1.000000 R
C41 C 0.9594(2) 0.7799(2) 0.8341(4) 0.0561(12) Uani 1.000000 .
H41 H 0.9675(2) 0.7610(2) 0.7946(4) 0.0673(14) Uiso 1.000000 R
O1 O 0.84141(13) 0.68722(11) 0.80697(19) 0.0377(6) Uani 1.000000 .
O2 O 0.78759(14) 0.61483(9) 0.6492(2) 0.0342(6) Uani 1.000000 .
O3 O 0.78432(15) 0.69075(11) 0.4033(2) 0.0462(7) Uani 1.000000 .
H3a H 0.792(2) 0.7209(9) 0.3853(12) 0.0693(11) Uiso 1.000000 GR
P1 P 0.70439(4) 0.53854(4) 0.68730(6) 0.0277(2) Uani 1.000000 .
P2 P 0.86402(5) 0.54759(4) 0.82952(7) 0.0349(3) Uani 1.000000 .
Cl1 Cl 0.69676(5) 0.69272(4) 0.67493(7) 0.0402(3) Uani 1.000000 .
Cl2 Cl 0.77781(5) 0.62205(4) 0.88551(7) 0.0433(3) Uani 1.000000 .
Ru Ru 0.77811(3) 0.61520(3) 0.75260(5) 0.0285(4) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Ru 0.000000001(18) -0.000000003(7) -0.000000025(18) -0.000000007(6)
-0.000000002(8) -0.00000008(2) 0.000000029(9) -0.000000014(8) 0.000000000(13)
-0.00000016(5)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Ru 0.0000000128(13) -0.0000000003(4) 0.0000000101(13) 0.0000000030(3)
-0.0000000005(3) 0.0000000106(15) -0.0000000010(2) 0.0000000030(3)
-0.0000000006(5) 0.000000012(2) -0.0000000090(5) -0.0000000011(3)
0.0000000039(5) -0.0000000004(9) 0.000000015(4)


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
C1 C2 1.394(5) . ?
C1 C6 1.394(5) . ?
C1 P1 1.819(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.381(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C12 1.374(5) . ?
C7 P1 1.851(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(6) . ?
C12 H12 0.9300 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.530(6) . ?
C13 P1 1.828(4) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.534(6) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.524(6) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 P2 1.832(4) . ?
C17 C18 1.387(7) . ?
C17 C22 1.390(7) . ?
C17 P2 1.825(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(6) . ?
C23 C28 1.392(8) . ?
C23 P2 1.831(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.375(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.355(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.450(5) . ?
C29 C36 1.494(5) . ?
C29 O1 1.248(4) . ?
C30 C31 1.430(5) . ?
C30 C35 1.409(5) . ?
C31 C32 1.397(5) . ?
C31 O2 1.314(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C33 C34 1.411(5) . ?
C33 O3 1.335(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.364(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(6) . ?
C36 C41 1.387(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.363(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.393(7) . ?
C41 H41 0.9300 . ?
O1 Ru 2.094(2) . ?
O2 Ru 1.966(2) . ?
O3 H3a 0.8200 . ?
P1 Ru 2.3172(12) . ?
P2 Ru 2.3623(13) . ?
Cl1 Ru 2.4478(13) . ?
Cl2 Ru 2.3484(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 117.9(4) . . ?
P1 C1 C2 123.6(3) . . ?
P1 C1 C6 118.5(3) . . ?
H2 C2 C1 119.7(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7(3) . . ?
H3 C3 C2 119.7(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7(3) . . ?
H4 C4 C3 119.9(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9(3) . . ?
H5 C5 C4 120.1(3) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1(3) . . ?
C5 C6 C1 121.0(4) . . ?
H6 C6 C1 119.5(2) . . ?
H6 C6 C5 119.5(3) . . ?
C12 C7 C8 118.8(3) . . ?
P1 C7 C8 118.2(3) . . ?
P1 C7 C12 123.0(3) . . ?
H8 C8 C7 119.6(2) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6(3) . . ?
H9 C9 C8 120.2(3) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2(3) . . ?
H10 C10 C9 120.0(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0(3) . . ?
H11 C11 C10 119.8(3) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8(3) . . ?
C11 C12 C7 120.3(4) . . ?
H12 C12 C7 119.9(2) . . ?
H12 C12 C11 119.9(3) . . ?
H13b C13 H13a 107.6 . . ?
C14 C13 H13a 108.7(2) . . ?
C14 C13 H13b 108.7(2) . . ?
P1 C13 H13a 108.66(12) . . ?
P1 C13 H13b 108.66(13) . . ?
P1 C13 C14 114.4(3) . . ?
H14a C14 C13 108.8(2) . . ?
H14b C14 C13 108.8(2) . . ?
H14b C14 H14a 107.7 . . ?
C15 C14 C13 114.0(3) . . ?
C15 C14 H14a 108.8(3) . . ?
C15 C14 H14b 108.76(19) . . ?
H15a C15 C14 108.1(2) . . ?
H15b C15 C14 108.1(3) . . ?
H15b C15 H15a 107.3 . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 H15a 108.1(2) . . ?
C16 C15 H15b 108.1(2) . . ?
H16a C16 C15 107.5(2) . . ?
H16b C16 C15 107.5(2) . . ?
H16b C16 H16a 107.0 . . ?
P2 C16 C15 119.4(3) . . ?
P2 C16 H16a 107.47(14) . . ?
P2 C16 H16b 107.47(13) . . ?
C22 C17 C18 118.7(5) . . ?
P2 C17 C18 122.6(3) . . ?
P2 C17 C22 118.7(4) . . ?
H18 C18 C17 120.0(2) . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0(4) . . ?
H19 C19 C18 119.6(4) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6(4) . . ?
H20 C20 C19 119.8(4) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8(3) . . ?
H21 C21 C20 120.1(3) . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1(5) . . ?
C21 C22 C17 120.4(7) . . ?
H22 C22 C17 119.8(3) . . ?
H22 C22 C21 119.8(5) . . ?
C28 C23 C24 119.1(5) . . ?
P2 C23 C24 121.8(4) . . ?
P2 C23 C28 118.9(4) . . ?
H24 C24 C23 120.1(4) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1(5) . . ?
H25 C25 C24 119.2(5) . . ?
C26 C25 C24 121.7(7) . . ?
C26 C25 H25 119.2(4) . . ?
H26 C26 C25 120.3(4) . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26 120.3(5) . . ?
H27 C27 C26 119.6(5) . . ?
C28 C27 C26 120.9(8) . . ?
C28 C27 H27 119.6(5) . . ?
C27 C28 C23 119.2(6) . . ?
H28 C28 C23 120.4(3) . . ?
H28 C28 C27 120.4(5) . . ?
C36 C29 C30 122.6(3) . . ?
O1 C29 C30 123.9(3) . . ?
O1 C29 C36 113.5(3) . . ?
C31 C30 C29 122.6(3) . . ?
C35 C30 C29 120.3(3) . . ?
C35 C30 C31 117.1(3) . . ?
C32 C31 C30 119.2(3) . . ?
O2 C31 C30 125.9(3) . . ?
O2 C31 C32 114.9(3) . . ?
H32 C32 C31 119.15(19) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.2(2) . . ?
C34 C33 C32 119.7(3) . . ?
O3 C33 C32 118.2(3) . . ?
O3 C33 C34 122.0(3) . . ?
H34 C34 C33 120.5(2) . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5(2) . . ?
C34 C35 C30 123.1(4) . . ?
H35 C35 C30 118.4(2) . . ?
H35 C35 C34 118.4(2) . . ?
C37 C36 C29 118.0(4) . . ?
C41 C36 C29 122.6(4) . . ?
C41 C36 C37 119.3(4) . . ?
H37 C37 C36 119.7(3) . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37 119.7(3) . . ?
H38 C38 C37 120.3(3) . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3(3) . . ?
H39 C39 C38 119.3(3) . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.3(3) . . ?
H40 C40 C39 120.3(3) . . ?
C41 C40 C39 119.4(5) . . ?
C41 C40 H40 120.3(3) . . ?
C40 C41 C36 119.9(5) . . ?
H41 C41 C36 120.1(3) . . ?
H41 C41 C40 120.1(3) . . ?
Ru O1 C29 128.4(2) . . ?
Ru O2 C31 126.8(2) . . ?
H3a O3 C33 109.5 . . ?
C7 P1 C1 101.35(16) . . ?
C13 P1 C1 104.12(18) . . ?
C13 P1 C7 102.63(16) . . ?
Ru P1 C1 111.71(11) . . ?
Ru P1 C7 117.41(12) . . ?
Ru P1 C13 117.58(14) . . ?
C17 P2 C16 104.64(19) . . ?
C23 P2 C16 102.3(2) . . ?
C23 P2 C17 103.3(2) . . ?
Ru P2 C16 116.62(14) . . ?
Ru P2 C17 119.80(15) . . ?
Ru P2 C23 108.04(15) . . ?
O2 Ru O1 87.76(10) . . ?
P1 Ru O1 177.29(9) . . ?
P1 Ru O2 91.52(8) . . ?
P2 Ru O1 90.40(8) . . ?
P2 Ru O2 88.26(9) . . ?
P2 Ru P1 92.19(4) . . ?
Cl1 Ru O1 84.20(8) . . ?
Cl1 Ru O2 89.64(8) . . ?
Cl1 Ru P1 93.18(4) . . ?
Cl1 Ru P2 174.28(4) . . ?
Cl2 Ru O1 85.92(7) . . ?
Cl2 Ru O2 173.33(9) . . ?
Cl2 Ru P1 94.89(4) . . ?
Cl2 Ru P2 89.65(4) . . ?
Cl2 Ru Cl1 91.84(4) . . ?

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
C1 C2 C3 C4 -0.6(5) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C12 C11 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C13 C14 C15 C16 80.6(4) . . . . ?
C14 C15 C16 P2 -56.8(4) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C17 C22 C21 C20 -0.8(8) . . . . ?
C18 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C22 1.8(9) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C23 C28 C27 C26 1.0(7) . . . . ?
C24 C25 C26 C27 -1.5(8) . . . . ?
C25 C26 C27 C28 0.6(8) . . . . ?
C29 C30 C31 C32 -177.6(3) . . . . ?
C29 C30 C31 O2 2.0(4) . . . . ?
C29 C30 C35 C34 179.6(4) . . . . ?
C29 C36 C37 C38 173.3(5) . . . . ?
C29 C36 C41 C40 -172.5(5) . . . . ?
C30 C31 C32 C33 -3.7(4) . . . . ?
C30 C31 O2 Ru 19.3(4) . . . . ?
C30 C35 C34 C33 -0.6(5) . . . . ?
C31 C32 C33 C34 1.6(4) . . . . ?
C31 C32 C33 O3 -177.6(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C36 C37 C38 C39 1.3(7) . . . . ?
C36 C41 C40 C39 -2.6(6) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.103 0.250 37.3 0.0 ?
2 -0.882 0.250 -0.132 739.5 168.1 '16 H2O'
3 -0.260 0.750 -0.010 739.5 168.1 '16 H2O'
4 0.000 0.897 0.750 37.3 0.0 ?
5 0.500 0.397 0.750 37.3 0.0 ?
6 0.500 0.603 0.250 37.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
