# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2332935'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-26 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            'C43 H37 Cl O P2 Ru'
_chemical_formula_weight         768.18

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5179(3)
_cell_length_b                   11.2268(4)
_cell_length_c                   19.1391(7)
_cell_angle_alpha                85.0610(10)
_cell_angle_beta                 75.2640(10)
_cell_angle_gamma                63.1770(10)
_cell_volume                     1949.41(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.49

_exptl_crystal_description       Chunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48830
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8897
_reflns_number_gt                7928
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.1000P)²+2.3002P] 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         8897
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20236(2) 0.24826(2) 0.81714(2) 0.02442(9) Uani 1 1 d . . . . .
P1 P 0.35401(7) 0.35173(7) 0.80846(4) 0.02583(15) Uani 1 1 d . . . . .
P2 P 0.34695(9) 0.08463(7) 0.72687(4) 0.03312(17) Uani 1 1 d . . . . .
Cl1 Cl 0.07288(9) 0.39477(8) 0.73031(4) 0.04144(18) Uani 1 1 d . . . . .
O1 O -0.1631(3) 0.5386(3) 0.93899(16) 0.0533(6) Uani 1 1 d . . . . .
C20 C 0.4955(3) 0.2597(3) 0.85858(16) 0.0307(6) Uani 1 1 d . . . . .
C3 C 0.2195(3) 0.1628(3) 0.92410(16) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.307407 0.126128 0.938400 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4546(4) 0.3947(3) 0.72438(17) 0.0355(6) Uani 1 1 d . . . . .
C33 C 0.5397(4) -0.0731(3) 0.8135(2) 0.0448(8) Uani 1 1 d . . . . .
H33 H 0.478099 -0.007423 0.849398 0.054 Uiso 1 1 calc R U . . .
C1 C -0.0056(3) 0.3134(3) 0.90525(16) 0.0326(6) Uani 1 1 d . . . . .
C32 C 0.5082(4) -0.0602(3) 0.7461(2) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.1092(3) 0.5927(3) 0.86006(17) 0.0355(6) Uani 1 1 d . . . . .
H9 H 0.056826 0.555396 0.845375 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1094(3) 0.2984(3) 0.93597(15) 0.0330(6) Uani 1 1 d . . . . .
H2 H 0.112850 0.365293 0.959805 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0317(4) 0.1858(3) 0.87391(18) 0.0375(6) Uani 1 1 d . . . . .
H5 H -0.024221 0.166918 0.850042 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2581(3) 0.5195(3) 0.85233(16) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.1705(4) 0.0943(3) 0.88658(18) 0.0405(7) Uani 1 1 d . . . . .
H4 H 0.220837 0.004348 0.872535 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6336(4) 0.1607(3) 0.8245(2) 0.0407(7) Uani 1 1 d . . . . .
H25 H 0.657516 0.146479 0.774674 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4612(4) 0.2767(4) 0.93339(18) 0.0456(8) Uani 1 1 d . . . . .
H21 H 0.370301 0.342088 0.957319 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4306(4) 0.1224(3) 0.63641(17) 0.0428(7) Uani 1 1 d . . . . .
C38 C 0.2346(4) 0.0071(4) 0.71000(18) 0.0454(8) Uani 1 1 d . . . . .
C10 C 0.0363(4) 0.7222(3) 0.8897(2) 0.0462(8) Uani 1 1 d . . . . .
H10 H -0.064255 0.770884 0.894261 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3876(4) 0.4372(4) 0.66712(19) 0.0477(8) Uani 1 1 d . . . . .
H15 H 0.300904 0.432022 0.669159 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7354(4) 0.0834(4) 0.8637(2) 0.0518(9) Uani 1 1 d . . . . .
H24 H 0.827500 0.019552 0.839917 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1426(3) 0.4378(3) 0.90869(19) 0.0403(7) Uani 1 1 d . . . . .
C11 C 0.1105(5) 0.7784(3) 0.9122(2) 0.0520(9) Uani 1 1 d . . . . .
H11 H 0.061011 0.864551 0.932534 0.062 Uiso 1 1 calc R U . . .
C43 C 0.1055(5) 0.0864(5) 0.6908(3) 0.0628(11) Uani 1 1 d . . . . .
H43 H 0.078586 0.176903 0.684383 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3571(6) 0.1628(5) 0.5821(2) 0.0630(11) Uani 1 1 d . . . . .
H27 H 0.261996 0.172202 0.590142 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6618(5) -0.1827(4) 0.8283(3) 0.0603(11) Uani 1 1 d . . . . .
H34 H 0.679994 -0.190884 0.873941 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5844(5) 0.4027(5) 0.7197(2) 0.0623(11) Uani 1 1 d . . . . .
H19 H 0.630063 0.375252 0.757832 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5710(5) 0.1120(5) 0.6220(2) 0.0604(10) Uani 1 1 d . . . . .
H31 H 0.621717 0.085978 0.658337 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7011(5) 0.1005(5) 0.9371(3) 0.0621(12) Uani 1 1 d . . . . .
H23 H 0.769537 0.048878 0.963463 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5621(5) 0.1964(5) 0.9722(2) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.537098 0.206399 1.022289 0.072 Uiso 1 1 calc R U . . .
C39 C 0.2739(6) -0.1286(4) 0.7199(2) 0.0643(12) Uani 1 1 d . . . . .
H39 H 0.361430 -0.184105 0.732590 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4510(6) 0.4877(5) 0.6064(2) 0.0636(11) Uani 1 1 d . . . . .
H16 H 0.406003 0.516050 0.568031 0.076 Uiso 1 1 calc R U . . .
C7 C -0.2535(5) 0.4348(5) 0.8736(3) 0.0661(12) Uani 1 1 d . . . . .
H7A H -0.217546 0.347286 0.852900 0.099 Uiso 1 1 calc R U . . .
H7B H -0.344178 0.456244 0.909192 0.099 Uiso 1 1 calc R U . . .
H7C H -0.269822 0.499090 0.836313 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5768(6) 0.4958(5) 0.6026(3) 0.0720(13) Uani 1 1 d . . . . .
H17 H 0.616710 0.531340 0.562264 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2570(6) 0.7076(4) 0.9047(3) 0.0732(15) Uani 1 1 d . . . . .
H12 H 0.307836 0.746039 0.919780 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3332(5) 0.5782(4) 0.8747(3) 0.0667(13) Uani 1 1 d . . . . .
H13 H 0.434087 0.531286 0.869692 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6047(6) -0.1592(4) 0.6936(3) 0.0733(14) Uani 1 1 d . . . . .
H37 H 0.586962 -0.152692 0.647845 0.088 Uiso 1 1 calc R U . . .
C35 C 0.7562(5) -0.2795(4) 0.7745(3) 0.0721(14) Uani 1 1 d . . . . .
H35 H 0.838870 -0.352061 0.783777 0.087 Uiso 1 1 calc R U . . .
C30 C 0.6369(7) 0.1394(6) 0.5553(3) 0.0815(15) Uani 1 1 d . . . . .
H30 H 0.730953 0.132706 0.547164 0.098 Uiso 1 1 calc R U . . .
C36 C 0.7276(6) -0.2681(4) 0.7083(3) 0.0847(17) Uani 1 1 d . . . . .
H36 H 0.790480 -0.333521 0.672423 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6462(7) 0.4515(6) 0.6585(3) 0.0805(16) Uani 1 1 d . . . . .
H18 H 0.734582 0.454283 0.655083 0.097 Uiso 1 1 calc R U . . .
C42 C 0.0129(7) 0.0333(7) 0.6806(3) 0.0879(18) Uani 1 1 d . . . . .
H42 H -0.074395 0.087481 0.667284 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5663(8) 0.1762(6) 0.5009(3) 0.0886(19) Uani 1 1 d . . . . .
H29 H 0.612580 0.191758 0.455305 0.106 Uiso 1 1 calc R U . . .
C28 C 0.4282(8) 0.1898(6) 0.5141(3) 0.0896(18) Uani 1 1 d . . . . .
H28 H 0.378626 0.217679 0.477350 0.108 Uiso 1 1 calc R U . . .
C40 C 0.1805(9) -0.1803(6) 0.7107(3) 0.0863(18) Uani 1 1 d . . . . .
H40 H 0.205913 -0.270267 0.718526 0.104 Uiso 1 1 calc R U . . .
C41 C 0.0559(9) -0.1037(8) 0.6910(3) 0.100(2) Uani 1 1 d . . . . .
H41 H -0.002950 -0.141210 0.684026 0.119 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C4 2.183(3) . ?
Ru1 C3 2.199(3) . ?
Ru1 C5 2.215(3) . ?
Ru1 C2 2.245(3) . ?
Ru1 C1 2.249(3) . ?
Ru1 P2 2.3154(8) . ?
Ru1 P1 2.3292(7) . ?
Ru1 Cl1 2.4457(7) . ?
P1 C20 1.836(3) . ?
P1 C8 1.843(3) . ?
P1 C14 1.844(3) . ?
P2 C26 1.840(3) . ?
P2 C32 1.839(3) . ?
P2 C38 1.852(4) . ?
O1 C6 1.222(4) . ?
C20 C21 1.392(4) . ?
C20 C25 1.399(4) . ?
C3 C4 1.419(5) . ?
C3 C2 1.430(4) . ?
C3 H3 0.9300 . ?
C14 C19 1.389(5) . ?
C14 C15 1.387(5) . ?
C33 C32 1.392(5) . ?
C33 C34 1.393(5) . ?
C33 H33 0.9300 . ?
C1 C2 1.414(4) . ?
C1 C5 1.445(4) . ?
C1 C6 1.477(4) . ?
C32 C37 1.390(5) . ?
C9 C8 1.375(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C5 C4 1.424(5) . ?
C5 H5 0.9300 . ?
C8 C13 1.390(5) . ?
C4 H4 0.9300 . ?
C25 C24 1.386(5) . ?
C25 H25 0.9300 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9300 . ?
C26 C27 1.377(6) . ?
C26 C31 1.384(6) . ?
C38 C43 1.370(6) . ?
C38 C39 1.397(5) . ?
C10 C11 1.362(5) . ?
C10 H10 0.9300 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9300 . ?
C24 C23 1.367(7) . ?
C24 H24 0.9300 . ?
C6 C7 1.499(5) . ?
C11 C12 1.351(6) . ?
C11 H11 0.9300 . ?
C43 C42 1.408(6) . ?
C43 H43 0.9300 . ?
C27 C28 1.410(7) . ?
C27 H27 0.9300 . ?
C34 C35 1.388(7) . ?
C34 H34 0.9300 . ?
C19 C18 1.384(6) . ?
C19 H19 0.9300 . ?
C31 C30 1.371(6) . ?
C31 H31 0.9300 . ?
C23 C22 1.397(7) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C39 C40 1.397(8) . ?
C39 H39 0.9300 . ?
C16 C17 1.350(7) . ?
C16 H16 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C17 C18 1.379(8) . ?
C17 H17 0.9300 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C37 C36 1.395(7) . ?
C37 H37 0.9300 . ?
C35 C36 1.358(8) . ?
C35 H35 0.9300 . ?
C30 C29 1.360(9) . ?
C30 H30 0.9300 . ?
C36 H36 0.9300 . ?
C18 H18 0.9300 . ?
C42 C41 1.405(10) . ?
C42 H42 0.9300 . ?
C29 C28 1.347(9) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C40 C41 1.334(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ru1 C3 37.79(12) . . ?
C4 Ru1 C5 37.78(13) . . ?
C3 Ru1 C5 63.22(12) . . ?
C4 Ru1 C2 62.59(12) . . ?
C3 Ru1 C2 37.53(11) . . ?
C5 Ru1 C2 62.56(11) . . ?
C4 Ru1 C1 62.66(12) . . ?
C3 Ru1 C1 62.41(11) . . ?
C5 Ru1 C1 37.77(11) . . ?
C2 Ru1 C1 36.68(11) . . ?
C4 Ru1 P2 88.08(9) . . ?
C3 Ru1 P2 110.42(9) . . ?
C5 Ru1 P2 103.18(9) . . ?
C2 Ru1 P2 147.60(8) . . ?
C1 Ru1 P2 140.73(8) . . ?
C4 Ru1 P1 133.06(10) . . ?
C3 Ru1 P1 98.09(9) . . ?
C5 Ru1 P1 154.80(9) . . ?
C2 Ru1 P1 92.27(8) . . ?
C1 Ru1 P1 119.82(8) . . ?
P2 Ru1 P1 99.16(3) . . ?
C4 Ru1 Cl1 133.34(10) . . ?
C3 Ru1 Cl1 154.64(9) . . ?
C5 Ru1 Cl1 98.27(9) . . ?
C2 Ru1 Cl1 119.78(8) . . ?
C1 Ru1 Cl1 92.28(8) . . ?
P2 Ru1 Cl1 89.90(3) . . ?
P1 Ru1 Cl1 93.24(3) . . ?
C20 P1 C8 102.87(13) . . ?
C20 P1 C14 103.76(14) . . ?
C8 P1 C14 97.04(14) . . ?
C20 P1 Ru1 110.37(9) . . ?
C8 P1 Ru1 113.43(10) . . ?
C14 P1 Ru1 126.43(11) . . ?
C26 P2 C32 99.62(17) . . ?
C26 P2 C38 104.54(16) . . ?
C32 P2 C38 102.53(18) . . ?
C26 P2 Ru1 122.13(11) . . ?
C32 P2 Ru1 117.84(12) . . ?
C38 P2 Ru1 107.89(12) . . ?
C21 C20 C25 118.3(3) . . ?
C21 C20 P1 120.0(2) . . ?
C25 C20 P1 121.3(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 Ru1 70.48(17) . . ?
C2 C3 Ru1 72.95(16) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Ru1 C3 H3 122.1 . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 P1 122.4(3) . . ?
C15 C14 P1 118.1(3) . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C2 C1 C5 108.2(3) . . ?
C2 C1 C6 124.9(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 Ru1 71.50(17) . . ?
C5 C1 Ru1 69.87(17) . . ?
C6 C1 Ru1 126.7(2) . . ?
C37 C32 C33 117.6(4) . . ?
C37 C32 P2 121.3(3) . . ?
C33 C32 P2 121.1(3) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 Ru1 71.82(17) . . ?
C3 C2 Ru1 69.52(17) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Ru1 C2 H2 124.4 . . ?
C4 C5 C1 106.9(3) . . ?
C4 C5 Ru1 69.87(17) . . ?
C1 C5 Ru1 72.36(16) . . ?
C4 C5 H5 126.6 . . ?
C1 C5 H5 126.6 . . ?
Ru1 C5 H5 122.9 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 P1 119.7(2) . . ?
C13 C8 P1 121.9(3) . . ?
C3 C4 C5 108.9(3) . . ?
C3 C4 Ru1 71.73(17) . . ?
C5 C4 Ru1 72.35(18) . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
Ru1 C4 H4 122.1 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C26 C31 118.3(4) . . ?
C27 C26 P2 122.1(3) . . ?
C31 C26 P2 119.6(3) . . ?
C43 C38 C39 119.0(4) . . ?
C43 C38 P2 119.1(3) . . ?
C39 C38 P2 121.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
O1 C6 C1 120.5(3) . . ?
O1 C6 C7 122.0(3) . . ?
C1 C6 C7 117.5(3) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C38 C43 C42 121.3(5) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C35 C34 C33 119.7(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C30 C31 C26 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C21 C22 C23 120.9(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 119.8(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C32 C37 C36 121.0(5) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C29 C30 C31 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C43 C42 C41 118.2(6) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C28 C27 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 120.5(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 C20 C21 41.7(3) . . . . ?
C14 P1 C20 C21 142.3(3) . . . . ?
Ru1 P1 C20 C21 -79.7(3) . . . . ?
C8 P1 C20 C25 -145.8(3) . . . . ?
C14 P1 C20 C25 -45.1(3) . . . . ?
Ru1 P1 C20 C25 92.9(3) . . . . ?
C20 P1 C14 C19 -23.5(4) . . . . ?
C8 P1 C14 C19 81.6(4) . . . . ?
Ru1 P1 C14 C19 -152.3(3) . . . . ?
C20 P1 C14 C15 165.0(3) . . . . ?
C8 P1 C14 C15 -89.8(3) . . . . ?
Ru1 P1 C14 C15 36.3(3) . . . . ?
C34 C33 C32 C37 -1.3(6) . . . . ?
C34 C33 C32 P2 -179.9(3) . . . . ?
C26 P2 C32 C37 -42.2(4) . . . . ?
C38 P2 C32 C37 65.1(4) . . . . ?
Ru1 P2 C32 C37 -176.6(3) . . . . ?
C26 P2 C32 C33 136.4(3) . . . . ?
C38 P2 C32 C33 -116.3(3) . . . . ?
Ru1 P2 C32 C33 2.0(4) . . . . ?
C5 C1 C2 C3 0.3(3) . . . . ?
C6 C1 C2 C3 177.5(3) . . . . ?
Ru1 C1 C2 C3 -60.2(2) . . . . ?
C5 C1 C2 Ru1 60.5(2) . . . . ?
C6 C1 C2 Ru1 -122.3(3) . . . . ?
C4 C3 C2 C1 -0.6(3) . . . . ?
Ru1 C3 C2 C1 61.7(2) . . . . ?
C4 C3 C2 Ru1 -62.3(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
C6 C1 C5 C4 -176.9(3) . . . . ?
Ru1 C1 C5 C4 61.7(2) . . . . ?
C2 C1 C5 Ru1 -61.6(2) . . . . ?
C6 C1 C5 Ru1 121.3(3) . . . . ?
C10 C9 C8 C13 -0.1(5) . . . . ?
C10 C9 C8 P1 -176.7(3) . . . . ?
C20 P1 C8 C9 -144.9(3) . . . . ?
C14 P1 C8 C9 109.2(3) . . . . ?
Ru1 P1 C8 C9 -25.7(3) . . . . ?
C20 P1 C8 C13 38.6(4) . . . . ?
C14 P1 C8 C13 -67.3(4) . . . . ?
Ru1 P1 C8 C13 157.8(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
Ru1 C3 C4 C5 -63.2(2) . . . . ?
C2 C3 C4 Ru1 63.9(2) . . . . ?
C1 C5 C4 C3 -0.6(3) . . . . ?
Ru1 C5 C4 C3 62.8(2) . . . . ?
C1 C5 C4 Ru1 -63.4(2) . . . . ?
C21 C20 C25 C24 -1.6(5) . . . . ?
P1 C20 C25 C24 -174.2(3) . . . . ?
C25 C20 C21 C22 -0.3(5) . . . . ?
P1 C20 C21 C22 172.5(3) . . . . ?
C32 P2 C26 C27 141.5(3) . . . . ?
C38 P2 C26 C27 35.7(4) . . . . ?
Ru1 P2 C26 C27 -86.8(3) . . . . ?
C32 P2 C26 C31 -39.4(3) . . . . ?
C38 P2 C26 C31 -145.2(3) . . . . ?
Ru1 P2 C26 C31 92.3(3) . . . . ?
C26 P2 C38 C43 -74.0(3) . . . . ?
C32 P2 C38 C43 -177.5(3) . . . . ?
Ru1 P2 C38 C43 57.4(3) . . . . ?
C26 P2 C38 C39 109.4(3) . . . . ?
C32 P2 C38 C39 5.9(4) . . . . ?
Ru1 P2 C38 C39 -119.2(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
P1 C14 C15 C16 171.4(3) . . . . ?
C20 C25 C24 C23 1.6(6) . . . . ?
C2 C1 C6 O1 0.9(5) . . . . ?
C5 C1 C6 O1 177.5(3) . . . . ?
Ru1 C1 C6 O1 -91.2(4) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C5 C1 C6 C7 -2.7(5) . . . . ?
Ru1 C1 C6 C7 88.5(4) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C39 C38 C43 C42 -0.4(7) . . . . ?
P2 C38 C43 C42 -177.1(4) . . . . ?
C31 C26 C27 C28 1.0(7) . . . . ?
P2 C26 C27 C28 -179.9(4) . . . . ?
C32 C33 C34 C35 1.6(6) . . . . ?
C15 C14 C19 C18 -0.5(7) . . . . ?
P1 C14 C19 C18 -171.9(4) . . . . ?
C27 C26 C31 C30 -0.8(7) . . . . ?
P2 C26 C31 C30 -180.0(4) . . . . ?
C25 C24 C23 C22 0.3(6) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
C24 C23 C22 C21 -2.1(7) . . . . ?
C43 C38 C39 C40 -0.5(6) . . . . ?
P2 C38 C39 C40 176.1(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 1.3(8) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C9 C8 C13 C12 0.6(7) . . . . ?
P1 C8 C13 C12 177.1(4) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C33 C32 C37 C36 0.7(7) . . . . ?
P2 C32 C37 C36 179.3(4) . . . . ?
C33 C34 C35 C36 -1.2(7) . . . . ?
C26 C31 C30 C29 -0.8(8) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C32 C37 C36 C35 -0.3(9) . . . . ?
C14 C19 C18 C17 1.8(9) . . . . ?
C16 C17 C18 C19 -2.2(9) . . . . ?
C38 C43 C42 C41 0.3(8) . . . . ?
C31 C30 C29 C28 2.2(9) . . . . ?
C30 C29 C28 C27 -2.0(10) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C38 C39 C40 C41 1.6(8) . . . . ?
C39 C40 C41 C42 -1.6(9) . . . . ?
C43 C42 C41 C40 0.7(9) . . . . ?

_refine_diff_density_max         1.678
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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 2332936'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-26 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            'C35 H30 F3 N4 O4 P Ru S'
_chemical_formula_weight         791.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.6705(6)
_cell_length_b                   15.8832(11)
_cell_length_c                   19.6104(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.973(2)
_cell_angle_gamma                90
_cell_volume                     3319.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8068
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30202
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7612
_reflns_number_gt                6107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_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)+(0.0398P)²+2.3874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7612
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.32323(2) 0.44143(2) 0.79427(2) 0.01954(7) Uani 1 1 d . . . . .
P1 P 0.10566(6) 0.44220(4) 0.79405(3) 0.01868(13) Uani 1 1 d . . . . .
S1 S 0.43970(6) 0.66301(5) 0.54574(3) 0.02871(15) Uani 1 1 d . . . . .
O1 O 0.68653(18) 0.48883(16) 0.80554(9) 0.0398(5) Uani 1 1 d . . . . .
N4 N 0.32797(18) 0.46071(14) 0.89916(10) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.32487(18) 0.57150(14) 0.80244(11) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.4366(2) 0.60215(16) 0.59916(10) 0.0457(6) Uani 1 1 d . . . . .
F1 F 0.6075(2) 0.69541(16) 0.45662(11) 0.0654(6) Uani 1 1 d . . . . .
N1 N 0.6182(2) 0.54894(16) 0.70786(13) 0.0327(6) Uani 1 1 d . . . . .
O3 O 0.3507(2) 0.64804(18) 0.49038(12) 0.0598(7) Uani 1 1 d . . . . .
N2 N 0.7157(3) 0.61024(19) 0.71276(17) 0.0429(7) Uani 1 1 d . . . . .
C29 C 0.0295(2) 0.35780(16) 0.84067(11) 0.0198(5) Uani 1 1 d . . . . .
F2 F 0.68430(19) 0.6583(2) 0.55326(12) 0.0819(9) Uani 1 1 d . . . . .
O2 O 0.4501(2) 0.74928(16) 0.56585(14) 0.0566(7) Uani 1 1 d . . . . .
F3 F 0.6016(3) 0.56673(15) 0.48597(16) 0.0890(9) Uani 1 1 d . . . . .
C30 C -0.0916(2) 0.36672(17) 0.86347(12) 0.0237(5) Uani 1 1 d . . . . .
H30 H -0.135314 0.418396 0.856636 0.028 Uiso 1 1 calc R U . . .
C34 C 0.0920(2) 0.28197(17) 0.85207(13) 0.0251(5) Uani 1 1 d . . . . .
H34 H 0.174656 0.275127 0.837143 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3378(2) 0.60396(17) 0.86622(13) 0.0246(5) Uani 1 1 d . . . . .
C22 C 0.0189(2) 0.60976(18) 0.79228(14) 0.0280(6) Uani 1 1 d . . . . .
H22 H 0.023323 0.606542 0.744086 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0444(2) 0.53806(16) 0.83229(12) 0.0204(5) Uani 1 1 d . . . . .
C31 C -0.1482(2) 0.30069(18) 0.89593(13) 0.0270(6) Uani 1 1 d . . . . .
H31 H -0.230929 0.307076 0.910838 0.032 Uiso 1 1 calc R U . . .
C32 C -0.0853(3) 0.22532(19) 0.90692(14) 0.0309(6) Uani 1 1 d . . . . .
H32 H -0.124494 0.180184 0.929387 0.037 Uiso 1 1 calc R U . . .
C1 C 0.5067(3) 0.42919(17) 0.74875(13) 0.0272(6) Uani 1 1 d . . . . .
C12 C 0.3371(2) 0.54135(18) 0.92103(13) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.0054(3) 0.62082(19) 0.93239(15) 0.0321(6) Uani 1 1 d . . . . .
H19 H 0.000307 0.624560 0.980517 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3218(2) 0.62484(19) 0.74901(15) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.310286 0.602515 0.704175 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0379(2) 0.54540(17) 0.90304(13) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.056045 0.497914 0.931300 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3262(2) 0.3983(2) 0.94603(13) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.321356 0.341499 0.931020 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0124(3) 0.68487(19) 0.82214(16) 0.0372(7) Uani 1 1 d . . . . .
H21 H -0.028983 0.733022 0.794395 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0348(3) 0.21612(19) 0.88504(15) 0.0321(6) Uani 1 1 d . . . . .
H33 H 0.078460 0.164553 0.892573 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4084(3) 0.4223(2) 0.69627(14) 0.0352(7) Uani 1 1 d . . . . .
H5 H 0.393428 0.458898 0.658372 0.042 Uiso 1 1 calc R U . . .
C6 C 0.6093(2) 0.49131(18) 0.75662(12) 0.0255(6) Uani 1 1 d . . . . .
C10 C 0.3511(3) 0.6900(2) 0.87681(18) 0.0422(8) Uani 1 1 d . . . . .
H10 H 0.359955 0.712087 0.921833 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0199(3) 0.69075(19) 0.89228(17) 0.0392(7) Uani 1 1 d . . . . .
H20 H -0.042183 0.742556 0.912610 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3448(3) 0.5608(2) 0.98993(14) 0.0376(7) Uani 1 1 d . . . . .
H13 H 0.353201 0.617684 1.004460 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3893(3) 0.3125(2) 0.77351(19) 0.0509(10) Uani 1 1 d . . . . .
H3 H 0.360033 0.263262 0.795166 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3401(3) 0.4967(3) 1.03731(15) 0.0448(9) Uani 1 1 d . . . . .
H14 H 0.342886 0.509094 1.084768 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3314(3) 0.4152(2) 1.01502(14) 0.0414(8) Uani 1 1 d . . . . .
H15 H 0.328960 0.370423 1.047010 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3512(3) 0.7431(2) 0.8211(2) 0.0521(9) Uani 1 1 d . . . . .
H9 H 0.362672 0.802004 0.827307 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3379(3) 0.3498(2) 0.71249(18) 0.0504(10) Uani 1 1 d . . . . .
H4 H 0.266860 0.329269 0.686367 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3347(3) 0.7099(2) 0.75696(19) 0.0450(8) Uani 1 1 d . . . . .
H8 H 0.332123 0.745798 0.718148 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4923(3) 0.36280(19) 0.79564(16) 0.0382(7) Uani 1 1 d . . . . .
H2 H 0.544004 0.353526 0.835844 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5894(3) 0.6433(2) 0.50795(16) 0.0413(7) Uani 1 1 d . . . . .
C23 C 0.0241(3) 0.44022(17) 0.70918(12) 0.0256(6) Uani 1 1 d . . . . .
C24 C 0.0873(4) 0.4674(3) 0.65383(17) 0.0708(15) Uani 1 1 d . . . . .
H24 H 0.175666 0.475438 0.656873 0.085 Uiso 1 1 calc R U . A 1
C26 C -0.0954(4) 0.4432(3) 0.57961(16) 0.0592(12) Uani 1 1 d . . . . .
H26 H -0.127648 0.433486 0.534224 0.071 Uiso 1 1 calc R U . B 1
C27 C -0.1585(3) 0.4183(2) 0.63374(15) 0.0427(8) Uani 1 1 d . . . . .
H27 H -0.244191 0.402264 0.627761 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0986(3) 0.4158(2) 0.69841(14) 0.0370(7) Uani 1 1 d . . . . .
H28 H -0.143712 0.396814 0.735987 0.044 Uiso 1 1 calc R U . . .
C25 C 0.0162(11) 0.4829(10) 0.5924(3) 0.062(4) Uani 0.64(2) 1 d . . P C 1
H25 H 0.046442 0.521278 0.559893 0.074 Uiso 0.64(2) 1 calc R U P C 1
C25A C 0.0441(10) 0.4435(10) 0.5838(6) 0.031(3) Uiso 0.36(2) 1 d . . P C 2
H25A H 0.096468 0.430452 0.547518 0.038 Uiso 0.36(2) 1 calc R U P C 2
H1N H 0.560(4) 0.558(2) 0.680(2) 0.060(12) Uiso 1 1 d . . . . .
H3N H 0.732(3) 0.610(2) 0.761(2) 0.057(11) Uiso 1 1 d . . . . .
H2N H 0.779(5) 0.579(3) 0.695(2) 0.092(17) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.072(2) . ?
Ru1 N4 2.078(2) . ?
Ru1 C4 2.178(3) . ?
Ru1 C5 2.189(3) . ?
Ru1 C2 2.193(3) . ?
Ru1 C1 2.202(3) . ?
Ru1 C3 2.211(3) . ?
Ru1 P1 2.3214(7) . ?
P1 C17 1.833(3) . ?
P1 C29 1.836(3) . ?
P1 C23 1.838(2) . ?
S1 O3 1.425(2) . ?
S1 O4 1.427(2) . ?
S1 O2 1.429(2) . ?
S1 C35 1.823(3) . ?
O1 C6 1.233(3) . ?
N4 C16 1.352(3) . ?
N4 C12 1.353(3) . ?
N3 C7 1.346(3) . ?
N3 C11 1.353(3) . ?
F1 C35 1.325(4) . ?
N1 C6 1.331(4) . ?
N1 N2 1.424(4) . ?
N1 H1N 0.82(4) . ?
N2 H3N 0.95(4) . ?
N2 H2N 0.92(5) . ?
C29 C34 1.389(4) . ?
C29 C30 1.397(3) . ?
F2 C35 1.333(4) . ?
F3 C35 1.300(4) . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C34 C33 1.387(4) . ?
C34 H34 0.9500 . ?
C11 C10 1.389(4) . ?
C11 C12 1.465(4) . ?
C22 C21 1.378(4) . ?
C22 C17 1.402(4) . ?
C22 H22 0.9500 . ?
C17 C18 1.398(3) . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C1 C2 1.413(4) . ?
C1 C5 1.436(4) . ?
C1 C6 1.475(4) . ?
C12 C13 1.384(4) . ?
C19 C20 1.379(4) . ?
C19 C18 1.381(4) . ?
C19 H19 0.9500 . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C18 H18 0.9500 . ?
C16 C15 1.378(4) . ?
C16 H16 0.9500 . ?
C21 C20 1.385(4) . ?
C21 H21 0.9500 . ?
C33 H33 0.9500 . ?
C5 C4 1.421(4) . ?
C5 H5 0.9500 . ?
C10 C9 1.379(5) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C3 C2 1.409(5) . ?
C3 C4 1.420(5) . ?
C3 H3 0.9500 . ?
C14 C15 1.368(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C9 C8 1.368(5) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C23 C28 1.371(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.412(8) . ?
C24 C25A 1.476(12) . ?
C24 H24 0.9500 . ?
C26 C27 1.346(5) . ?
C26 C25 1.360(7) . ?
C26 C25A 1.486(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C25A H25A 0.9500 . ?

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
N3 Ru1 N4 77.11(8) . . ?
N3 Ru1 C4 136.28(12) . . ?
N4 Ru1 C4 145.96(13) . . ?
N3 Ru1 C5 101.75(10) . . ?
N4 Ru1 C5 154.12(10) . . ?
C4 Ru1 C5 37.99(12) . . ?
N3 Ru1 C2 124.27(10) . . ?
N4 Ru1 C2 95.40(10) . . ?
C4 Ru1 C2 62.48(14) . . ?
C5 Ru1 C2 63.47(12) . . ?
N3 Ru1 C1 96.61(9) . . ?
N4 Ru1 C1 115.97(9) . . ?
C4 Ru1 C1 62.82(11) . . ?
C5 Ru1 C1 38.16(11) . . ?
C2 Ru1 C1 37.50(10) . . ?
N3 Ru1 C3 159.46(10) . . ?
N4 Ru1 C3 109.10(12) . . ?
C4 Ru1 C3 37.75(14) . . ?
C5 Ru1 C3 63.84(12) . . ?
C2 Ru1 C3 37.32(13) . . ?
C1 Ru1 C3 62.93(11) . . ?
N3 Ru1 P1 89.96(6) . . ?
N4 Ru1 P1 88.51(6) . . ?
C4 Ru1 P1 96.44(10) . . ?
C5 Ru1 P1 117.36(8) . . ?
C2 Ru1 P1 145.58(9) . . ?
C1 Ru1 P1 155.48(8) . . ?
C3 Ru1 P1 109.45(10) . . ?
C17 P1 C29 103.09(12) . . ?
C17 P1 C23 102.86(12) . . ?
C29 P1 C23 103.74(11) . . ?
C17 P1 Ru1 112.42(8) . . ?
C29 P1 Ru1 117.62(8) . . ?
C23 P1 Ru1 115.34(9) . . ?
O3 S1 O4 113.96(15) . . ?
O3 S1 O2 114.19(17) . . ?
O4 S1 O2 116.85(16) . . ?
O3 S1 C35 103.02(16) . . ?
O4 S1 C35 103.69(14) . . ?
O2 S1 C35 102.66(15) . . ?
C16 N4 C12 118.8(2) . . ?
C16 N4 Ru1 124.36(19) . . ?
C12 N4 Ru1 116.81(17) . . ?
C7 N3 C11 118.5(2) . . ?
C7 N3 Ru1 124.57(19) . . ?
C11 N3 Ru1 116.83(17) . . ?
C6 N1 N2 120.1(2) . . ?
C6 N1 H1N 121(3) . . ?
N2 N1 H1N 117(3) . . ?
N1 N2 H3N 99(2) . . ?
N1 N2 H2N 99(3) . . ?
H3N N2 H2N 106(4) . . ?
C34 C29 C30 118.7(2) . . ?
C34 C29 P1 119.49(19) . . ?
C30 C29 P1 121.8(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C33 C34 C29 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
N3 C11 C10 121.2(3) . . ?
N3 C11 C12 114.5(2) . . ?
C10 C11 C12 124.3(3) . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C18 C17 C22 118.0(2) . . ?
C18 C17 P1 120.84(19) . . ?
C22 C17 P1 120.6(2) . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 122.4(3) . . ?
C5 C1 C6 129.5(3) . . ?
C2 C1 Ru1 70.90(15) . . ?
C5 C1 Ru1 70.42(15) . . ?
C6 C1 Ru1 124.65(18) . . ?
N4 C12 C13 121.4(3) . . ?
N4 C12 C11 114.4(2) . . ?
C13 C12 C11 124.2(3) . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N3 C7 C8 122.4(3) . . ?
N3 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N4 C16 C15 121.6(3) . . ?
N4 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C4 C5 C1 106.1(3) . . ?
C4 C5 Ru1 70.57(16) . . ?
C1 C5 Ru1 71.42(15) . . ?
C4 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
Ru1 C5 H5 122.8 . . ?
O1 C6 N1 120.7(3) . . ?
O1 C6 C1 121.5(3) . . ?
N1 C6 C1 117.7(2) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C2 C3 C4 106.5(3) . . ?
C2 C3 Ru1 70.66(17) . . ?
C4 C3 Ru1 69.85(18) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
Ru1 C3 H3 124.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C3 C4 C5 109.9(3) . . ?
C3 C4 Ru1 72.40(18) . . ?
C5 C4 Ru1 71.44(16) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 H4 125.0 . . ?
Ru1 C4 H4 122.7 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C3 C2 C1 109.4(3) . . ?
C3 C2 Ru1 72.02(18) . . ?
C1 C2 Ru1 71.60(16) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Ru1 C2 H2 122.7 . . ?
F3 C35 F1 108.1(3) . . ?
F3 C35 F2 107.6(3) . . ?
F1 C35 F2 105.0(3) . . ?
F3 C35 S1 113.6(3) . . ?
F1 C35 S1 111.5(2) . . ?
F2 C35 S1 110.5(2) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 P1 123.2(2) . . ?
C24 C23 P1 118.7(2) . . ?
C23 C24 C25 117.6(5) . . ?
C23 C24 C25A 120.7(5) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C25A 119.9(5) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 121.5(3) . . ?
C23 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C24 C25A C26 108.4(8) . . ?
C24 C25A H25A 125.8 . . ?
C26 C25A H25A 125.8 . . ?

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
C17 P1 C29 C34 -148.31(19) . . . . ?
C23 P1 C29 C34 104.7(2) . . . . ?
Ru1 P1 C29 C34 -24.0(2) . . . . ?
C17 P1 C29 C30 33.6(2) . . . . ?
C23 P1 C29 C30 -73.4(2) . . . . ?
Ru1 P1 C29 C30 157.89(16) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
P1 C29 C30 C31 177.32(18) . . . . ?
C30 C29 C34 C33 0.5(4) . . . . ?
P1 C29 C34 C33 -177.7(2) . . . . ?
C7 N3 C11 C10 -1.7(4) . . . . ?
Ru1 N3 C11 C10 174.3(2) . . . . ?
C7 N3 C11 C12 178.6(2) . . . . ?
Ru1 N3 C11 C12 -5.5(3) . . . . ?
C21 C22 C17 C18 -0.4(4) . . . . ?
C21 C22 C17 P1 -172.0(2) . . . . ?
C29 P1 C17 C18 44.6(2) . . . . ?
C23 P1 C17 C18 152.2(2) . . . . ?
Ru1 P1 C17 C18 -83.1(2) . . . . ?
C29 P1 C17 C22 -144.1(2) . . . . ?
C23 P1 C17 C22 -36.4(2) . . . . ?
Ru1 P1 C17 C22 88.3(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C16 N4 C12 C13 0.1(4) . . . . ?
Ru1 N4 C12 C13 -178.00(19) . . . . ?
C16 N4 C12 C11 -179.9(2) . . . . ?
Ru1 N4 C12 C11 2.0(3) . . . . ?
N3 C11 C12 N4 2.2(3) . . . . ?
C10 C11 C12 N4 -177.5(2) . . . . ?
N3 C11 C12 C13 -177.7(2) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C11 N3 C7 C8 1.8(4) . . . . ?
Ru1 N3 C7 C8 -173.8(2) . . . . ?
C20 C19 C18 C17 -0.8(4) . . . . ?
C22 C17 C18 C19 1.0(4) . . . . ?
P1 C17 C18 C19 172.6(2) . . . . ?
C12 N4 C16 C15 1.1(4) . . . . ?
Ru1 N4 C16 C15 179.05(19) . . . . ?
C17 C22 C21 C20 -0.3(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C29 C34 C33 C32 0.0(4) . . . . ?
C2 C1 C5 C4 -1.2(3) . . . . ?
C6 C1 C5 C4 178.3(3) . . . . ?
Ru1 C1 C5 C4 -62.48(19) . . . . ?
C2 C1 C5 Ru1 61.25(19) . . . . ?
C6 C1 C5 Ru1 -119.3(3) . . . . ?
N2 N1 C6 O1 -1.8(4) . . . . ?
N2 N1 C6 C1 -179.8(3) . . . . ?
C2 C1 C6 O1 -1.2(4) . . . . ?
C5 C1 C6 O1 179.4(3) . . . . ?
Ru1 C1 C6 O1 87.0(3) . . . . ?
C2 C1 C6 N1 176.7(3) . . . . ?
C5 C1 C6 N1 -2.7(4) . . . . ?
Ru1 C1 C6 N1 -95.1(3) . . . . ?
N3 C11 C10 C9 -0.1(4) . . . . ?
C12 C11 C10 C9 179.6(3) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C22 C21 C20 C19 0.5(5) . . . . ?
N4 C12 C13 C14 -1.5(4) . . . . ?
C11 C12 C13 C14 178.4(2) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
N4 C16 C15 C14 -0.8(4) . . . . ?
C11 C10 C9 C8 1.9(5) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
Ru1 C3 C4 C5 61.9(2) . . . . ?
C2 C3 C4 Ru1 -61.5(2) . . . . ?
C1 C5 C4 C3 0.5(3) . . . . ?
Ru1 C5 C4 C3 -62.5(2) . . . . ?
C1 C5 C4 Ru1 63.05(19) . . . . ?
N3 C7 C8 C9 -0.1(5) . . . . ?
C10 C9 C8 C7 -1.8(5) . . . . ?
C4 C3 C2 C1 -1.2(3) . . . . ?
Ru1 C3 C2 C1 -62.2(2) . . . . ?
C4 C3 C2 Ru1 61.0(2) . . . . ?
C5 C1 C2 C3 1.5(3) . . . . ?
C6 C1 C2 C3 -178.0(2) . . . . ?
Ru1 C1 C2 C3 62.5(2) . . . . ?
C5 C1 C2 Ru1 -60.94(19) . . . . ?
C6 C1 C2 Ru1 119.5(2) . . . . ?
O3 S1 C35 F3 -61.6(3) . . . . ?
O4 S1 C35 F3 57.5(3) . . . . ?
O2 S1 C35 F3 179.5(3) . . . . ?
O3 S1 C35 F1 61.0(3) . . . . ?
O4 S1 C35 F1 180.0(2) . . . . ?
O2 S1 C35 F1 -57.9(3) . . . . ?
O3 S1 C35 F2 177.4(3) . . . . ?
O4 S1 C35 F2 -63.6(3) . . . . ?
O2 S1 C35 F2 58.5(3) . . . . ?
C17 P1 C23 C28 -77.1(3) . . . . ?
C29 P1 C23 C28 30.1(3) . . . . ?
Ru1 P1 C23 C28 160.1(2) . . . . ?
C17 P1 C23 C24 100.4(3) . . . . ?
C29 P1 C23 C24 -152.4(3) . . . . ?
Ru1 P1 C23 C24 -22.3(3) . . . . ?
C28 C23 C24 C25 11.3(10) . . . . ?
P1 C23 C24 C25 -166.4(8) . . . . ?
C28 C23 C24 C25A -21.5(9) . . . . ?
P1 C23 C24 C25A 160.9(7) . . . . ?
C25 C26 C27 C28 -14.4(11) . . . . ?
C25A C26 C27 C28 18.4(9) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
P1 C23 C28 C27 177.5(3) . . . . ?
C26 C27 C28 C23 1.5(6) . . . . ?
C27 C26 C25 C24 26.3(18) . . . . ?
C23 C24 C25 C26 -25.0(18) . . . . ?
C23 C24 C25A C26 37.3(12) . . . . ?
C27 C26 C25A C24 -35.5(12) . . . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2332937'
loop_
_audit_author_name
_audit_author_address
'M. Minas da Piedade'
;CQE,IST,DQB,FCUL
Portugal
;
_audit_update_record             
;
2024-02-14 deposited with the CCDC.	2024-03-26 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            'C36 H30 Cl0 F3 N2 O4 P Ru S'
_chemical_formula_weight         775.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.793(2)
_cell_length_b                   14.351(2)
_cell_length_c                   18.673(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.872(5)
_cell_angle_gamma                90
_cell_volume                     3297.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.23

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5773
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53815
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         24.296
_diffrn_reflns_theta_full        24.296
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5318
_reflns_number_gt                4127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_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)+(0.0718P)²+8.6679P] 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         5318
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.10855(3) 0.69018(3) 0.35046(2) 0.03444(17) Uani 1 1 d . . . . .
P1 P 0.24727(11) 0.62114(9) 0.30914(7) 0.0331(3) Uani 1 1 d . . . . .
S1 S 0.75386(15) 1.05022(13) 0.38625(9) 0.0587(5) Uani 1 1 d . . . . .
N2 N 0.1930(4) 0.6519(3) 0.4582(3) 0.0399(11) Uani 1 1 d . . . . .
N1 N 0.0494(4) 0.5574(3) 0.3619(2) 0.0384(10) Uani 1 1 d . . . . .
O1 O -0.1613(4) 0.6946(3) 0.3909(3) 0.0664(13) Uani 1 1 d . . . . .
O2 O 0.8164(5) 1.0715(5) 0.4591(3) 0.0937(19) Uani 1 1 d . . . . .
C13 C 0.1733(5) 0.5663(4) 0.4826(3) 0.0435(14) Uani 1 1 d . . . . .
O3 O 0.6612(4) 1.1064(5) 0.3569(3) 0.0870(17) Uani 1 1 d . . . . .
C18 C 0.2794(4) 0.5024(4) 0.3456(3) 0.0377(12) Uani 1 1 d . . . . .
C25 C 0.1088(5) 0.5953(4) 0.1664(3) 0.0446(14) Uani 1 1 d . . . . .
H25 H 0.053392 0.605518 0.188969 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0268(5) 0.5127(4) 0.3089(3) 0.0469(14) Uani 1 1 d . . . . .
H8 H -0.057341 0.543284 0.264132 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0437(5) 0.7473(4) 0.2823(3) 0.0437(14) Uani 1 1 d . . . . .
H5 H -0.100624 0.709575 0.256401 0.052 Uiso 1 1 calc R U . . .
C1 C -0.0265(4) 0.7801(4) 0.3576(3) 0.0387(13) Uani 1 1 d . . . . .
C30 C 0.3821(4) 0.6784(4) 0.3351(3) 0.0356(12) Uani 1 1 d . . . . .
C2 C 0.0703(5) 0.8354(4) 0.3743(3) 0.0404(13) Uani 1 1 d . . . . .
H2 H 0.101318 0.865563 0.419128 0.048 Uiso 1 1 calc R U . . .
F1 F 0.7951(5) 1.0559(5) 0.2578(3) 0.126(2) Uani 1 1 d . . . . .
C24 C 0.2167(4) 0.6010(3) 0.2083(3) 0.0360(12) Uani 1 1 d . . . . .
C12 C 0.0916(5) 0.5128(4) 0.4274(3) 0.0406(13) Uani 1 1 d . . . . .
C31 C 0.4759(5) 0.6310(4) 0.3332(3) 0.0462(14) Uani 1 1 d . . . . .
H31 H 0.472079 0.568455 0.319775 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3526(5) 0.4879(4) 0.4146(3) 0.0484(14) Uani 1 1 d . . . . .
H19 H 0.391276 0.537765 0.440796 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2222(5) 0.4270(4) 0.3074(3) 0.0447(14) Uani 1 1 d . . . . .
H23 H 0.173682 0.435708 0.260744 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5743(5) 0.6760(5) 0.3512(4) 0.0528(16) Uani 1 1 d . . . . .
H32 H 0.636861 0.643998 0.349630 0.063 Uiso 1 1 calc R U . . .
O4 O 0.7334(6) 0.9524(4) 0.3713(4) 0.113(2) Uani 1 1 d . . . . .
C14 C 0.2255(6) 0.5341(5) 0.5537(4) 0.0597(18) Uani 1 1 d . . . . .
H14 H 0.210656 0.475038 0.568858 0.072 Uiso 1 1 calc R U . . .
C6 C -0.0937(5) 0.7559(4) 0.4075(3) 0.0471(14) Uani 1 1 d . . . . .
C29 C 0.2971(5) 0.5848(4) 0.1721(3) 0.0448(14) Uani 1 1 d . . . . .
H29 H 0.369821 0.588576 0.198968 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3896(5) 0.7705(4) 0.3573(4) 0.0517(15) Uani 1 1 d . . . . .
H35 H 0.327533 0.802012 0.360561 0.062 Uiso 1 1 calc R U . . .
C3 C 0.1105(5) 0.8365(4) 0.3114(3) 0.0472(14) Uani 1 1 d . . . . .
H3 H 0.172546 0.867543 0.307539 0.057 Uiso 1 1 calc R U . . .
F3 F 0.8641(7) 1.1666(5) 0.3309(4) 0.145(3) Uani 1 1 d . . . . .
C20 C 0.3683(6) 0.3986(5) 0.4446(4) 0.0588(17) Uani 1 1 d . . . . .
H20 H 0.418826 0.388998 0.490341 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0404(5) 0.7824(4) 0.2550(3) 0.0490(15) Uani 1 1 d . . . . .
H4 H 0.048593 0.771739 0.207699 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2657(5) 0.7064(5) 0.5054(3) 0.0533(16) Uani 1 1 d . . . . .
H17 H 0.280223 0.765137 0.489377 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0584(5) 0.4241(4) 0.4397(4) 0.0533(16) Uani 1 1 d . . . . .
H11 H 0.087475 0.394964 0.485356 0.064 Uiso 1 1 calc R U . . .
C9 C -0.0614(5) 0.4238(5) 0.3181(4) 0.0600(18) Uani 1 1 d . . . . .
H9 H -0.113426 0.394636 0.280006 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2708(6) 0.5633(4) 0.0970(3) 0.0548(16) Uani 1 1 d . . . . .
H28 H 0.325319 0.552470 0.073790 0.066 Uiso 1 1 calc R U . . .
C26 C 0.0832(6) 0.5745(5) 0.0909(4) 0.0583(17) Uani 1 1 d . . . . .
H26 H 0.010890 0.571627 0.063037 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2986(7) 0.5906(6) 0.6005(4) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.334300 0.570470 0.648252 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2372(6) 0.3384(4) 0.3388(4) 0.0557(17) Uani 1 1 d . . . . .
H22 H 0.197881 0.288277 0.313420 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1641(6) 0.5582(4) 0.0573(4) 0.0578(17) Uani 1 1 d . . . . .
H27 H 0.146159 0.543533 0.006887 0.069 Uiso 1 1 calc R U . . .
C33 C 0.5802(6) 0.7686(5) 0.3714(4) 0.0648(19) Uani 1 1 d . . . . .
H33 H 0.646716 0.799374 0.382898 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3197(7) 0.6786(5) 0.5767(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.369282 0.718043 0.608219 0.083 Uiso 1 1 calc R U . . .
C7 C -0.0722(7) 0.8101(5) 0.4786(4) 0.066(2) Uani 1 1 d . . . . .
H7A H -0.015810 0.854919 0.480458 0.099 Uiso 1 1 calc R U . . .
H7B H -0.137353 0.841887 0.480770 0.099 Uiso 1 1 calc R U . . .
H7C H -0.049815 0.768357 0.520136 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4877(6) 0.8159(5) 0.3747(5) 0.068(2) Uani 1 1 d . . . . .
H34 H 0.491870 0.878258 0.388648 0.082 Uiso 1 1 calc R U . . .
C10 C -0.0178(6) 0.3790(5) 0.3844(4) 0.0636(19) Uani 1 1 d . . . . .
H10 H -0.039510 0.318799 0.391746 0.076 Uiso 1 1 calc R U . . .
F2 F 0.9339(5) 1.0338(6) 0.3488(5) 0.157(3) Uani 1 1 d . . . . .
C21 C 0.3104(7) 0.3246(5) 0.4076(4) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.320239 0.265391 0.428601 0.079 Uiso 1 1 calc R U . . .
C36 C 0.8419(7) 1.0764(7) 0.3284(5) 0.079(2) 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
Ru1 N2 2.081(5) . ?
Ru1 N1 2.083(5) . ?
Ru1 C5 2.175(5) . ?
Ru1 C1 2.189(5) . ?
Ru1 C4 2.200(6) . ?
Ru1 C2 2.214(5) . ?
Ru1 C3 2.226(6) . ?
Ru1 P1 2.3400(15) . ?
P1 C24 1.838(5) . ?
P1 C18 1.839(5) . ?
P1 C30 1.852(5) . ?
S1 O2 1.410(5) . ?
S1 O3 1.415(6) . ?
S1 O4 1.441(6) . ?
S1 C36 1.800(9) . ?
N2 C17 1.343(8) . ?
N2 C13 1.358(7) . ?
N1 C8 1.347(7) . ?
N1 C12 1.355(7) . ?
O1 C6 1.213(7) . ?
C13 C14 1.390(8) . ?
C13 C12 1.468(8) . ?
C18 C19 1.386(8) . ?
C18 C23 1.389(8) . ?
C25 C26 1.390(8) . ?
C25 C24 1.391(8) . ?
C25 H25 0.9300 . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C5 C4 1.404(9) . ?
C5 C1 1.441(8) . ?
C5 H5 0.9300 . ?
C1 C2 1.431(8) . ?
C1 C6 1.471(8) . ?
C30 C35 1.381(8) . ?
C30 C31 1.388(8) . ?
C2 C3 1.404(8) . ?
C2 H2 0.9300 . ?
F1 C36 1.324(9) . ?
C24 C29 1.397(8) . ?
C12 C11 1.381(8) . ?
C31 C32 1.371(8) . ?
C31 H31 0.9300 . ?
C19 C20 1.391(9) . ?
C19 H19 0.9300 . ?
C23 C22 1.391(8) . ?
C23 H23 0.9300 . ?
C32 C33 1.379(10) . ?
C32 H32 0.9300 . ?
C14 C15 1.360(10) . ?
C14 H14 0.9300 . ?
C6 C7 1.499(9) . ?
C29 C28 1.384(8) . ?
C29 H29 0.9300 . ?
C35 C34 1.372(9) . ?
C35 H35 0.9300 . ?
C3 C4 1.415(9) . ?
C3 H3 0.9300 . ?
F3 C36 1.323(10) . ?
C20 C21 1.369(10) . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C17 C16 1.381(9) . ?
C17 H17 0.9300 . ?
C11 C10 1.373(10) . ?
C11 H11 0.9300 . ?
C9 C10 1.370(10) . ?
C9 H9 0.9300 . ?
C28 C27 1.366(10) . ?
C28 H28 0.9300 . ?
C26 C27 1.368(10) . ?
C26 H26 0.9300 . ?
C15 C16 1.389(11) . ?
C15 H15 0.9300 . ?
C22 C21 1.380(10) . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C33 C34 1.379(10) . ?
C33 H33 0.9300 . ?
C16 H16 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
F2 C36 1.287(11) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N1 76.47(18) . . ?
N2 Ru1 C5 144.1(2) . . ?
N1 Ru1 C5 96.5(2) . . ?
N2 Ru1 C1 107.81(19) . . ?
N1 Ru1 C1 102.60(19) . . ?
C5 Ru1 C1 38.6(2) . . ?
N2 Ru1 C4 158.2(2) . . ?
N1 Ru1 C4 124.0(2) . . ?
C5 Ru1 C4 37.4(2) . . ?
C1 Ru1 C4 63.3(2) . . ?
N2 Ru1 C2 98.0(2) . . ?
N1 Ru1 C2 137.25(19) . . ?
C5 Ru1 C2 63.3(2) . . ?
C1 Ru1 C2 37.9(2) . . ?
C4 Ru1 C2 62.4(2) . . ?
N2 Ru1 C3 121.1(2) . . ?
N1 Ru1 C3 159.1(2) . . ?
C5 Ru1 C3 62.7(2) . . ?
C1 Ru1 C3 62.8(2) . . ?
C4 Ru1 C3 37.3(2) . . ?
C2 Ru1 C3 36.9(2) . . ?
N2 Ru1 P1 88.13(13) . . ?
N1 Ru1 P1 88.63(13) . . ?
C5 Ru1 P1 127.27(16) . . ?
C1 Ru1 P1 162.17(16) . . ?
C4 Ru1 P1 98.96(17) . . ?
C2 Ru1 P1 133.96(15) . . ?
C3 Ru1 P1 102.36(16) . . ?
C24 P1 C18 101.4(2) . . ?
C24 P1 C30 105.1(2) . . ?
C18 P1 C30 102.5(2) . . ?
C24 P1 Ru1 115.85(18) . . ?
C18 P1 Ru1 112.52(18) . . ?
C30 P1 Ru1 117.53(17) . . ?
O2 S1 O3 116.4(4) . . ?
O2 S1 O4 115.0(4) . . ?
O3 S1 O4 113.1(4) . . ?
O2 S1 C36 104.5(4) . . ?
O3 S1 C36 104.1(4) . . ?
O4 S1 C36 101.4(4) . . ?
C17 N2 C13 117.7(5) . . ?
C17 N2 Ru1 124.3(4) . . ?
C13 N2 Ru1 118.0(4) . . ?
C8 N1 C12 117.9(5) . . ?
C8 N1 Ru1 124.7(4) . . ?
C12 N1 Ru1 117.3(4) . . ?
N2 C13 C14 122.4(6) . . ?
N2 C13 C12 113.5(5) . . ?
C14 C13 C12 124.1(6) . . ?
C19 C18 C23 119.1(5) . . ?
C19 C18 P1 120.6(4) . . ?
C23 C18 P1 120.0(4) . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N1 C8 C9 122.8(6) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 Ru1 72.2(3) . . ?
C1 C5 Ru1 71.3(3) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Ru1 C5 H5 122.2 . . ?
C2 C1 C5 106.6(5) . . ?
C2 C1 C6 127.9(5) . . ?
C5 C1 C6 125.5(5) . . ?
C2 C1 Ru1 72.0(3) . . ?
C5 C1 Ru1 70.2(3) . . ?
C6 C1 Ru1 120.5(4) . . ?
C35 C30 C31 119.2(5) . . ?
C35 C30 P1 119.1(4) . . ?
C31 C30 P1 121.8(4) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 Ru1 72.0(3) . . ?
C1 C2 Ru1 70.1(3) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Ru1 C2 H2 123.7 . . ?
C25 C24 C29 117.8(5) . . ?
C25 C24 P1 119.1(4) . . ?
C29 C24 P1 122.9(4) . . ?
N1 C12 C11 121.4(6) . . ?
N1 C12 C13 114.7(5) . . ?
C11 C12 C13 123.9(5) . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C22 C23 C18 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
C31 C32 C33 119.9(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C15 C14 C13 118.8(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O1 C6 C1 120.6(6) . . ?
O1 C6 C7 123.2(6) . . ?
C1 C6 C7 116.2(6) . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C34 C35 C30 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C2 C3 C4 108.3(6) . . ?
C2 C3 Ru1 71.1(3) . . ?
C4 C3 Ru1 70.4(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Ru1 C3 H3 124.3 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C5 C4 C3 108.6(5) . . ?
C5 C4 Ru1 70.3(3) . . ?
C3 C4 Ru1 72.3(3) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Ru1 C4 H4 123.2 . . ?
N2 C17 C16 122.6(7) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C9 C8 118.8(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C17 C16 C15 118.8(7) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
F2 C36 F3 106.5(8) . . ?
F2 C36 F1 108.5(8) . . ?
F3 C36 F1 106.7(8) . . ?
F2 C36 S1 113.3(7) . . ?
F3 C36 S1 110.3(7) . . ?
F1 C36 S1 111.3(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
C17 N2 C13 C14 -0.1(9) . . . . ?
Ru1 N2 C13 C14 180.0(5) . . . . ?
C17 N2 C13 C12 179.2(5) . . . . ?
Ru1 N2 C13 C12 -0.7(6) . . . . ?
C24 P1 C18 C19 149.7(5) . . . . ?
C30 P1 C18 C19 41.3(5) . . . . ?
Ru1 P1 C18 C19 -85.9(5) . . . . ?
C24 P1 C18 C23 -36.7(5) . . . . ?
C30 P1 C18 C23 -145.2(5) . . . . ?
Ru1 P1 C18 C23 87.7(5) . . . . ?
C12 N1 C8 C9 -1.3(9) . . . . ?
Ru1 N1 C8 C9 178.1(5) . . . . ?
C4 C5 C1 C2 -0.1(6) . . . . ?
Ru1 C5 C1 C2 63.2(4) . . . . ?
C4 C5 C1 C6 -177.2(5) . . . . ?
Ru1 C5 C1 C6 -113.9(5) . . . . ?
C4 C5 C1 Ru1 -63.3(4) . . . . ?
C24 P1 C30 C35 111.5(5) . . . . ?
C18 P1 C30 C35 -142.9(5) . . . . ?
Ru1 P1 C30 C35 -19.0(5) . . . . ?
C24 P1 C30 C31 -68.9(5) . . . . ?
C18 P1 C30 C31 36.7(5) . . . . ?
Ru1 P1 C30 C31 160.6(4) . . . . ?
C5 C1 C2 C3 0.1(6) . . . . ?
C6 C1 C2 C3 177.1(5) . . . . ?
Ru1 C1 C2 C3 62.1(4) . . . . ?
C5 C1 C2 Ru1 -62.0(4) . . . . ?
C6 C1 C2 Ru1 115.0(6) . . . . ?
C26 C25 C24 C29 -0.3(8) . . . . ?
C26 C25 C24 P1 -176.0(5) . . . . ?
C18 P1 C24 C25 99.7(5) . . . . ?
C30 P1 C24 C25 -153.9(4) . . . . ?
Ru1 P1 C24 C25 -22.4(5) . . . . ?
C18 P1 C24 C29 -75.8(5) . . . . ?
C30 P1 C24 C29 30.6(5) . . . . ?
Ru1 P1 C24 C29 162.1(4) . . . . ?
C8 N1 C12 C11 0.3(8) . . . . ?
Ru1 N1 C12 C11 -179.2(4) . . . . ?
C8 N1 C12 C13 -179.4(5) . . . . ?
Ru1 N1 C12 C13 1.1(6) . . . . ?
N2 C13 C12 N1 -0.3(7) . . . . ?
C14 C13 C12 N1 179.0(6) . . . . ?
N2 C13 C12 C11 -179.9(5) . . . . ?
C14 C13 C12 C11 -0.6(10) . . . . ?
C35 C30 C31 C32 -1.9(9) . . . . ?
P1 C30 C31 C32 178.5(5) . . . . ?
C23 C18 C19 C20 0.2(9) . . . . ?
P1 C18 C19 C20 173.8(5) . . . . ?
C19 C18 C23 C22 1.0(9) . . . . ?
P1 C18 C23 C22 -172.6(5) . . . . ?
C30 C31 C32 C33 0.3(10) . . . . ?
N2 C13 C14 C15 0.3(10) . . . . ?
C12 C13 C14 C15 -179.0(6) . . . . ?
C2 C1 C6 O1 -166.0(6) . . . . ?
C5 C1 C6 O1 10.5(9) . . . . ?
Ru1 C1 C6 O1 -75.8(7) . . . . ?
C2 C1 C6 C7 13.4(9) . . . . ?
C5 C1 C6 C7 -170.2(6) . . . . ?
Ru1 C1 C6 C7 103.5(6) . . . . ?
C25 C24 C29 C28 -0.3(8) . . . . ?
P1 C24 C29 C28 175.3(4) . . . . ?
C31 C30 C35 C34 2.4(10) . . . . ?
P1 C30 C35 C34 -177.9(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
Ru1 C2 C3 C4 60.8(4) . . . . ?
C1 C2 C3 Ru1 -60.9(4) . . . . ?
C18 C19 C20 C21 -1.5(10) . . . . ?
C1 C5 C4 C3 0.0(6) . . . . ?
Ru1 C5 C4 C3 -62.6(4) . . . . ?
C1 C5 C4 Ru1 62.7(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
Ru1 C3 C4 C5 61.3(4) . . . . ?
C2 C3 C4 Ru1 -61.3(4) . . . . ?
C13 N2 C17 C16 -0.3(9) . . . . ?
Ru1 N2 C17 C16 179.7(5) . . . . ?
N1 C12 C11 C10 1.0(9) . . . . ?
C13 C12 C11 C10 -179.3(6) . . . . ?
N1 C8 C9 C10 1.0(10) . . . . ?
C24 C29 C28 C27 0.3(9) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C18 C23 C22 C21 -1.1(10) . . . . ?
C29 C28 C27 C26 0.3(10) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C31 C32 C33 C34 0.9(11) . . . . ?
N2 C17 C16 C15 0.4(11) . . . . ?
C14 C15 C16 C17 -0.2(12) . . . . ?
C30 C35 C34 C33 -1.3(11) . . . . ?
C32 C33 C34 C35 -0.4(12) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C12 C11 C10 C9 -1.4(11) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C23 C22 C21 C20 -0.2(11) . . . . ?
O2 S1 C36 F2 54.8(8) . . . . ?
O3 S1 C36 F2 177.4(7) . . . . ?
O4 S1 C36 F2 -65.0(8) . . . . ?
O2 S1 C36 F3 -64.4(8) . . . . ?
O3 S1 C36 F3 58.2(8) . . . . ?
O4 S1 C36 F3 175.8(7) . . . . ?
O2 S1 C36 F1 177.4(7) . . . . ?
O3 S1 C36 F1 -60.0(8) . . . . ?
O4 S1 C36 F1 57.6(8) . . . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.093

