# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VM-PLV-26plate
_database_code_depnum_ccdc_archive 'CCDC 2433541'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C29 H27 N4 O3 Ru), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C62 H64 F12 N8 O7 P2 Ru2'
_chemical_formula_weight         1525.29

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0282(3)
_cell_length_b                   11.3656(3)
_cell_length_c                   13.5530(3)
_cell_angle_alpha                82.448(2)
_cell_angle_beta                 76.204(2)
_cell_angle_gamma                75.467(2)
_cell_volume                     1592.33(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11735
_cell_measurement_theta_min      3.3320
_cell_measurement_theta_max      76.4190

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             774

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.141
_exptl_absorpt_correction_T_min  0.79097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_number            20459
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.936
_reflns_Friedel_coverage         0
_reflns_number_total             6267
_reflns_number_gt                5675
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+1.4293P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6267
_refine_ls_number_parameters     449
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.0484(4) 0.2906(3) 0.7624(3) 0.0274(7) Uani 1 1 d . . . . .
H1 H 0.006792 0.339271 0.818062 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0164(4) 0.2144(3) 0.7353(3) 0.0303(8) Uani 1 1 d . . . . .
H2 H -0.100378 0.210519 0.771943 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0435(4) 0.1440(3) 0.6538(3) 0.0277(7) Uani 1 1 d . . . . .
H3 H 0.000813 0.091378 0.633343 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1668(3) 0.1513(3) 0.6024(3) 0.0253(7) Uani 1 1 d . . . . .
H4 H 0.209255 0.103736 0.546186 0.03 Uiso 1 1 calc R U . . .
C5 C 0.2272(3) 0.2281(3) 0.6336(3) 0.0222(7) Uani 1 1 d . . . . .
C6 C 0.3580(3) 0.2413(3) 0.5847(3) 0.0213(7) Uani 1 1 d . . . . .
C7 C 0.4408(3) 0.1796(3) 0.5050(3) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.416343 0.118152 0.478133 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5610(3) 0.2066(3) 0.4632(3) 0.0223(7) Uani 1 1 d . . . . .
C9 C 0.5924(3) 0.2980(3) 0.5063(3) 0.0213(7) Uani 1 1 d . . . . .
H9 H 0.671822 0.320494 0.479102 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5083(3) 0.3554(3) 0.5881(3) 0.0229(7) Uani 1 1 d . . . . .
C11 C 0.5274(3) 0.4534(3) 0.6406(3) 0.0220(7) Uani 1 1 d . . . . .
C12 C 0.6401(4) 0.4932(3) 0.6196(3) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.710625 0.458653 0.568416 0.03 Uiso 1 1 calc R U . . .
C13 C 0.6485(4) 0.5849(3) 0.6748(3) 0.0269(7) Uani 1 1 d . . . . .
H13 H 0.725636 0.612436 0.66245 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5441(4) 0.6352(3) 0.7474(3) 0.0270(7) Uani 1 1 d . . . . .
H14 H 0.548472 0.697954 0.785439 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4332(4) 0.5937(3) 0.7641(3) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.361426 0.629381 0.813918 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6469(3) 0.1495(3) 0.3721(3) 0.0223(7) Uani 1 1 d . . . . .
C17 C 0.6022(3) 0.0876(3) 0.3109(3) 0.0249(7) Uani 1 1 d . . . . .
H17 H 0.518149 0.073675 0.333033 0.03 Uiso 1 1 calc R U . . .
C18 C 0.6760(4) 0.0459(3) 0.2190(3) 0.0270(7) Uani 1 1 d . . . . .
H18 H 0.642503 0.004462 0.178948 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7997(4) 0.0649(3) 0.1856(3) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.8484(4) 0.1234(3) 0.2474(3) 0.0264(7) Uani 1 1 d . . . . .
H20 H 0.933452 0.134919 0.226237 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7738(3) 0.1640(3) 0.3381(3) 0.0242(7) Uani 1 1 d . . . . .
H21 H 0.808513 0.202945 0.379121 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8316(4) -0.0267(5) 0.0309(4) 0.0429(11) Uani 1 1 d . . . . .
H22A H 0.811287 -0.1029 0.065609 0.064 Uiso 1 1 calc R U . . .
H22B H 0.896668 -0.044503 -0.031821 0.064 Uiso 1 1 calc R U . . .
H22C H 0.753852 0.027811 0.014129 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0779(3) 0.6008(3) 0.6442(3) 0.0242(7) Uani 1 1 d . . . . .
C24 C 0.0052(4) 0.6310(3) 0.7406(3) 0.0269(7) Uani 1 1 d . . . . .
H24 H -0.078856 0.680002 0.742989 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0423(4) 0.5971(3) 0.8349(3) 0.0270(7) Uani 1 1 d . . . . .
C26 C 0.0251(4) 0.6594(4) 0.5522(3) 0.0312(8) Uani 1 1 d . . . . .
H26A H 0.083262 0.70723 0.509249 0.047 Uiso 1 1 calc R U . . .
H26B H -0.059463 0.71303 0.574344 0.047 Uiso 1 1 calc R U . . .
H26C H 0.017086 0.595963 0.513251 0.047 Uiso 1 1 calc R U . . .
C27 C -0.0398(4) 0.6593(4) 0.9282(3) 0.0357(9) Uani 1 1 d . . . . .
H27A H -0.070847 0.598414 0.979571 0.054 Uiso 1 1 calc R U . . .
H27B H -0.113071 0.719404 0.909287 0.054 Uiso 1 1 calc R U . . .
H27C H 0.011327 0.700475 0.956063 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3888(4) 0.2483(3) 0.9070(3) 0.0274(8) Uani 1 1 d . . . . .
C29 C 0.4441(5) 0.1738(4) 0.9886(4) 0.0471(11) Uani 1 1 d . . . . .
H29A H 0.462801 0.226575 1.031928 0.071 Uiso 1 1 calc R U . . .
H29B H 0.523658 0.117198 0.958983 0.071 Uiso 1 1 calc R U . . .
H29C H 0.38314 0.127484 1.029528 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7216(7) 0.4578(9) 0.9420(7) 0.044(2) Uani 0.5 1 d D U P A -1
H30A H 0.727788 0.526516 0.890621 0.065 Uiso 0.5 1 calc R U P A -1
H30B H 0.785654 0.385153 0.917163 0.065 Uiso 0.5 1 calc R U P A -1
H30C H 0.737481 0.477559 1.005356 0.065 Uiso 0.5 1 calc R U P A -1
C31 C 0.5902(8) 0.4336(6) 0.9616(7) 0.0373(17) Uani 0.5 1 d D U P A -1
H31A H 0.574071 0.411587 0.898367 0.045 Uiso 0.5 1 calc R U P A -1
H31B H 0.582617 0.365064 1.014189 0.045 Uiso 0.5 1 calc R U P A -1
O4 O 0.4993(4) 0.5419(5) 0.9957(5) 0.0360(12) Uani 0.5 1 d D U P A -1
C32 C 0.3703(7) 0.5269(8) 1.0224(8) 0.0435(19) Uani 0.5 1 d D U P A -1
H32A H 0.360861 0.464135 1.07994 0.052 Uiso 0.5 1 calc R U P A -1
H32B H 0.347804 0.500484 0.963712 0.052 Uiso 0.5 1 calc R U P A -1
C33 C 0.2839(9) 0.6470(11) 1.0523(9) 0.065(3) Uani 0.5 1 d D U P A -1
H33A H 0.293005 0.663372 1.119021 0.098 Uiso 0.5 1 calc R U P A -1
H33B H 0.194735 0.644508 1.055843 0.098 Uiso 0.5 1 calc R U P A -1
H33C H 0.307288 0.711796 1.001425 0.098 Uiso 0.5 1 calc R U P A -1
N1 N 0.1668(3) 0.2986(2) 0.7137(2) 0.0216(6) Uani 1 1 d . . . . .
N2 N 0.3937(3) 0.3268(2) 0.6259(2) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.4227(3) 0.5042(2) 0.7126(2) 0.0220(6) Uani 1 1 d . . . . .
N4 N 0.3460(3) 0.3075(3) 0.8443(2) 0.0242(6) Uani 1 1 d . . . . .
O1 O 0.1901(2) 0.5304(2) 0.62403(18) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.1421(2) 0.5177(2) 0.84916(19) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.8794(3) 0.0304(3) 0.0960(2) 0.0337(6) Uani 1 1 d . . . . .
F1 F 0.6738(3) 1.0070(3) 0.6218(2) 0.0495(7) Uani 1 1 d . . . . .
F2 F 0.7117(3) 0.8428(2) 0.7280(3) 0.0617(9) Uani 1 1 d . . . . .
F3 F 0.7889(4) 0.9446(4) 0.8213(3) 0.0839(12) Uani 1 1 d . . . . .
F4 F 0.7480(3) 1.1147(3) 0.7125(3) 0.0689(10) Uani 1 1 d . . . . .
F5 F 0.8706(2) 0.9380(2) 0.6552(3) 0.0515(7) Uani 1 1 d . . . . .
F6 F 0.5893(3) 1.0166(3) 0.7906(3) 0.0632(9) Uani 1 1 d . . . . .
P1 P 0.72926(9) 0.98049(9) 0.72176(8) 0.0306(2) Uani 1 1 d . . . . .
Ru1 Ru 0.27218(2) 0.41753(2) 0.73416(2) 0.01970(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.335(5) . ?
C1 C2 1.383(5) . ?
C1 H1 0.95 . ?
C2 C3 1.384(6) . ?
C2 H2 0.95 . ?
C3 C4 1.390(5) . ?
C3 H3 0.95 . ?
C4 C5 1.382(5) . ?
C4 H4 0.95 . ?
C5 N1 1.371(5) . ?
C5 C6 1.473(5) . ?
C6 N2 1.361(4) . ?
C6 C7 1.378(5) . ?
C7 C8 1.405(5) . ?
C7 H7 0.95 . ?
C8 C9 1.406(5) . ?
C8 C16 1.480(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.95 . ?
C10 N2 1.349(5) . ?
C10 C11 1.478(5) . ?
C11 N3 1.377(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.95 . ?
C13 C14 1.378(6) . ?
C13 H13 0.95 . ?
C14 C15 1.378(5) . ?
C14 H14 0.95 . ?
C15 N3 1.349(4) . ?
C15 H15 0.95 . ?
C16 C17 1.396(5) . ?
C16 C21 1.409(5) . ?
C17 C18 1.384(5) . ?
C17 H17 0.95 . ?
C18 C19 1.393(5) . ?
C18 H18 0.95 . ?
C19 O3 1.359(4) . ?
C19 C20 1.405(5) . ?
C20 C21 1.369(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 O3 1.421(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 O1 1.282(4) . ?
C23 C24 1.395(5) . ?
C23 C26 1.507(5) . ?
C24 C25 1.410(5) . ?
C24 H24 0.95 . ?
C25 O2 1.273(5) . ?
C25 C27 1.512(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N4 1.132(5) . ?
C28 C29 1.459(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.498(9) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O4 1.429(7) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
O4 C32 1.429(7) . ?
C32 C33 1.498(9) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
N1 Ru1 2.072(3) . ?
N2 Ru1 1.943(3) . ?
N3 Ru1 2.079(3) . ?
N4 Ru1 2.008(3) . ?
O1 Ru1 2.062(2) . ?
O2 Ru1 2.089(2) . ?
F1 P1 1.579(3) . ?
F2 P1 1.613(3) . ?
F3 P1 1.601(3) . ?
F4 P1 1.575(3) . ?
F5 P1 1.594(3) . ?
F6 P1 1.587(3) . ?

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
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C7 120.1(3) . . ?
N2 C6 C5 112.5(3) . . ?
C7 C6 C5 127.4(3) . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 117.2(3) . . ?
C7 C8 C16 121.8(3) . . ?
C9 C8 C16 120.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C9 120.5(3) . . ?
N2 C10 C11 112.9(3) . . ?
C9 C10 C11 126.6(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 114.7(3) . . ?
C12 C11 C10 123.6(3) . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.5(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C21 116.9(3) . . ?
C17 C16 C8 121.2(3) . . ?
C21 C16 C8 121.7(3) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
O3 C19 C18 124.7(3) . . ?
O3 C19 C20 116.2(3) . . ?
C18 C19 C20 119.2(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 121.7(3) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 C24 126.7(3) . . ?
O1 C23 C26 114.8(3) . . ?
C24 C23 C26 118.5(3) . . ?
C23 C24 C25 127.5(3) . . ?
C23 C24 H24 116.3 . . ?
C25 C24 H24 116.3 . . ?
O2 C25 C24 125.3(3) . . ?
O2 C25 C27 115.6(3) . . ?
C24 C25 C27 119.1(3) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 179.1(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C30 108.0(5) . . ?
O4 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O4 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C31 O4 C32 112.8(6) . . ?
O4 C32 C33 108.0(5) . . ?
O4 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O4 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ru1 128.4(2) . . ?
C5 N1 Ru1 112.7(2) . . ?
C10 N2 C6 121.0(3) . . ?
C10 N2 Ru1 119.6(2) . . ?
C6 N2 Ru1 119.2(2) . . ?
C15 N3 C11 118.1(3) . . ?
C15 N3 Ru1 128.9(2) . . ?
C11 N3 Ru1 112.7(2) . . ?
C28 N4 Ru1 178.0(3) . . ?
C23 O1 Ru1 122.7(2) . . ?
C25 O2 Ru1 123.8(2) . . ?
C19 O3 C22 117.4(3) . . ?
F4 P1 F1 90.94(19) . . ?
F4 P1 F6 92.44(18) . . ?
F1 P1 F6 91.15(18) . . ?
F4 P1 F5 89.88(16) . . ?
F1 P1 F5 90.15(17) . . ?
F6 P1 F5 177.3(2) . . ?
F4 P1 F3 92.3(2) . . ?
F1 P1 F3 176.3(2) . . ?
F6 P1 F3 90.6(2) . . ?
F5 P1 F3 88.0(2) . . ?
F4 P1 F2 178.5(2) . . ?
F1 P1 F2 87.97(17) . . ?
F6 P1 F2 88.68(18) . . ?
F5 P1 F2 89.03(16) . . ?
F3 P1 F2 88.8(2) . . ?
N2 Ru1 N4 93.08(12) . . ?
N2 Ru1 O1 88.37(11) . . ?
N4 Ru1 O1 178.00(10) . . ?
N2 Ru1 N1 79.93(11) . . ?
N4 Ru1 N1 93.68(11) . . ?
O1 Ru1 N1 85.22(10) . . ?
N2 Ru1 N3 79.81(11) . . ?
N4 Ru1 N3 88.09(12) . . ?
O1 Ru1 N3 93.52(10) . . ?
N1 Ru1 N3 159.72(12) . . ?
N2 Ru1 O2 179.04(10) . . ?
N4 Ru1 O2 87.59(11) . . ?
O1 Ru1 O2 90.97(10) . . ?
N1 Ru1 O2 100.73(11) . . ?
N3 Ru1 O2 99.53(10) . . ?


####################################################################### 
# 
# 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_VM-PLV-28
_database_code_depnum_ccdc_archive 'CCDC 2433543'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         '2(C28 H25 N4 O2 Ru), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C60 H60 F12 N8 O5 P2 Ru2'
_chemical_formula_weight         1465.24

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.44010(10)
_cell_length_b                   23.9107(2)
_cell_length_c                   9.60110(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.3060(10)
_cell_angle_gamma                90
_cell_volume                     3060.38(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34505
_cell_measurement_theta_min      3.2770
_cell_measurement_theta_max      76.7820

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             1484

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.298
_exptl_absorpt_correction_T_min  0.10441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_number            56490
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             6353
_reflns_number_gt                6173
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+6.0992P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6353
_refine_ls_number_parameters     465
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.112
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.9195(2) 0.38981(15) 0.3934(3) 0.0259(6) Uani 1 1 d . . . . .
H1 H 0.916104 0.350833 0.41135 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9967(2) 0.40989(16) 0.3257(3) 0.0306(8) Uani 1 1 d . . . . .
H2 H 1.046025 0.385039 0.298885 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0019(2) 0.46645(17) 0.2969(3) 0.0310(7) Uani 1 1 d . . . . .
H3 H 1.053959 0.480687 0.248777 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9301(2) 0.50211(14) 0.3393(3) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.932275 0.541059 0.32043 0.03 Uiso 1 1 calc R U . . .
C5 C 0.8549(2) 0.48007(13) 0.4098(3) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.77826(19) 0.51495(13) 0.4667(3) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.7697(2) 0.57227(14) 0.4615(3) 0.0209(6) Uani 1 1 d . . . . .
H7 H 0.813863 0.59369 0.413 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6956(3) 0.59912(11) 0.5280(3) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.6294(2) 0.56560(12) 0.5928(3) 0.0198(5) Uani 1 1 d . . . . .
H9 H 0.576959 0.582439 0.635862 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6400(2) 0.50845(12) 0.5943(3) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.5776(2) 0.46723(12) 0.6576(3) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.4994(2) 0.48229(13) 0.7313(3) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.482765 0.520577 0.741174 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4455(2) 0.44098(14) 0.7903(3) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.392011 0.450523 0.841623 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4713(2) 0.38557(15) 0.7730(3) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.43594 0.356531 0.813051 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5491(2) 0.37290(13) 0.6967(3) 0.0245(6) Uani 1 1 d . . . . .
H15 H 0.565743 0.334743 0.684516 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6868(2) 0.66096(12) 0.5282(3) 0.0239(6) Uani 1 1 d D . . . .
C19 C 0.6682(3) 0.77747(14) 0.5241(4) 0.0368(8) Uani 1 1 d D . . . .
H19 H 0.656421 0.816652 0.521892 0.044 Uiso 1 1 calc R U . A 1
C17 C 0.6618(6) 0.6886(3) 0.6408(7) 0.0328(16) Uani 0.502(5) 1 d D U P B 1
H17 H 0.649713 0.668189 0.721832 0.039 Uiso 0.502(5) 1 calc R U P B 1
C18 C 0.6535(7) 0.7463(3) 0.6404(7) 0.0400(19) Uani 0.502(5) 1 d D U P B 1
H18 H 0.637215 0.764843 0.722064 0.048 Uiso 0.502(5) 1 calc R U P B 1
C20 C 0.7012(5) 0.7500(2) 0.4086(6) 0.0276(14) Uani 0.502(5) 1 d D U P B 1
H20 H 0.715859 0.771031 0.329661 0.033 Uiso 0.502(5) 1 calc R U P B 1
C21 C 0.7123(5) 0.6923(2) 0.4099(6) 0.0206(13) Uani 0.502(5) 1 d D U P B 1
H21 H 0.736515 0.673727 0.333458 0.025 Uiso 0.502(5) 1 calc R U P B 1
C17' C 0.5934(5) 0.6867(2) 0.5506(7) 0.0235(13) Uani 0.498(5) 1 d D U P B 2
H17' H 0.538322 0.664092 0.568389 0.028 Uiso 0.498(5) 1 calc R U P B 2
C18' C 0.5834(5) 0.7448(2) 0.5462(7) 0.0270(14) Uani 0.498(5) 1 d D U P B 2
H18' H 0.521296 0.762024 0.557742 0.032 Uiso 0.498(5) 1 calc R U P B 2
C20' C 0.7569(5) 0.7539(3) 0.5132(8) 0.0337(16) Uani 0.498(5) 1 d D U P B 2
H20' H 0.813238 0.776833 0.503088 0.04 Uiso 0.498(5) 1 calc R U P B 2
C21' C 0.7673(5) 0.6960(3) 0.5166(7) 0.0299(15) Uani 0.498(5) 1 d D U P B 2
H21' H 0.831427 0.680077 0.510917 0.036 Uiso 0.498(5) 1 calc R U P B 2
C22 C 0.6305(2) 0.36144(15) 0.2624(3) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.6655(3) 0.30753(15) 0.2921(4) 0.0318(7) Uani 1 1 d . . . . .
H23 H 0.65363 0.281148 0.217847 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7166(3) 0.28746(13) 0.4192(4) 0.0277(6) Uani 1 1 d . . . . .
C25 C 0.5733(3) 0.37389(19) 0.1197(4) 0.0445(10) Uani 1 1 d . . . . .
H25A H 0.505681 0.386985 0.131155 0.067 Uiso 1 1 calc R U . . .
H25B H 0.568549 0.339836 0.062498 0.067 Uiso 1 1 calc R U . . .
H25C H 0.608504 0.402934 0.073154 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7475(3) 0.22693(15) 0.4285(4) 0.0405(9) Uani 1 1 d . . . . .
H26A H 0.819338 0.2239 0.421271 0.061 Uiso 1 1 calc R U . . .
H26B H 0.709439 0.205993 0.351609 0.061 Uiso 1 1 calc R U . . .
H26C H 0.733659 0.211485 0.518601 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8440(2) 0.40190(12) 0.8411(3) 0.0212(6) Uani 1 1 d . . . . .
C28 C 0.8875(3) 0.40201(14) 0.9884(3) 0.0293(7) Uani 1 1 d . . . . .
H28A H 0.911311 0.43971 1.015211 0.044 Uiso 1 1 calc R U . . .
H28B H 0.943895 0.375759 1.001741 0.044 Uiso 1 1 calc R U . . .
H28C H 0.836462 0.390635 1.047109 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0196(14) 0.3029(7) 0.7957(15) 0.132(4) Uani 0.5 1 d D U P C -1
H29A H 0.086313 0.29289 0.842458 0.198 Uiso 0.5 1 calc R U P C -1
H29B H -0.025187 0.310306 0.86658 0.198 Uiso 0.5 1 calc R U P C -1
H29C H 0.024505 0.336406 0.738323 0.198 Uiso 0.5 1 calc R U P C -1
C30 C -0.0182(7) 0.2594(4) 0.7112(8) 0.0573(19) Uani 0.5 1 d D U P C -1
H30A H -0.016152 0.224772 0.76822 0.069 Uiso 0.5 1 calc R U P C -1
H30B H -0.08931 0.267251 0.676292 0.069 Uiso 0.5 1 calc R U P C -1
O3 O 0.0327(6) 0.2505(3) 0.5996(5) 0.0725(16) Uani 0.5 1 d D U P C -1
C31 C -0.0130(5) 0.2466(4) 0.4653(7) 0.0426(15) Uani 0.5 1 d D U P C -1
H31A H -0.052036 0.281234 0.441745 0.051 Uiso 0.5 1 calc R U P C -1
H31B H -0.060892 0.214979 0.458796 0.051 Uiso 0.5 1 calc R U P C -1
C32 C 0.0525(7) 0.2390(4) 0.3679(10) 0.057(2) Uani 0.5 1 d D U P C -1
H32A H 0.105403 0.267371 0.381474 0.085 Uiso 0.5 1 calc R U P C -1
H32B H 0.016155 0.242395 0.273077 0.085 Uiso 0.5 1 calc R U P C -1
H32C H 0.082614 0.201665 0.379663 0.085 Uiso 0.5 1 calc R U P C -1
N1 N 0.84824(18) 0.42392(11) 0.4352(2) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.71472(17) 0.48395(10) 0.5346(2) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.60208(18) 0.41239(10) 0.6391(3) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.80779(19) 0.40202(9) 0.7271(3) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.64048(17) 0.40363(8) 0.3439(2) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.74145(17) 0.31632(9) 0.5293(2) 0.0268(5) Uani 1 1 d . . . . .
F1 F 0.67866(14) 0.58420(9) 0.9333(2) 0.0320(4) Uani 1 1 d . . . . .
F2 F 0.79177(15) 0.52772(9) 0.8454(2) 0.0355(5) Uani 1 1 d . . . . .
F3 F 0.90476(14) 0.54499(9) 1.0346(2) 0.0338(4) Uani 1 1 d . . . . .
F4 F 0.79204(18) 0.60122(9) 1.1237(2) 0.0386(5) Uani 1 1 d . . . . .
F5 F 0.83327(16) 0.61708(9) 0.9058(2) 0.0382(5) Uani 1 1 d . . . . .
F6 F 0.75103(16) 0.51214(9) 1.0631(2) 0.0383(5) Uani 1 1 d . . . . .
P1 P 0.79169(6) 0.56467(3) 0.98365(8) 0.02208(17) Uani 1 1 d . . . . .
Ru1 Ru 0.72699(2) 0.40322(2) 0.53582(2) 0.01569(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.357(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.95 . ?
C2 C3 1.384(5) . ?
C2 H2 0.95 . ?
C3 C4 1.387(5) . ?
C3 H3 0.95 . ?
C4 C5 1.389(4) . ?
C4 H4 0.95 . ?
C5 N1 1.370(4) . ?
C5 C6 1.483(4) . ?
C6 N2 1.359(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.404(4) . ?
C7 H7 0.95 . ?
C8 C9 1.401(4) . ?
C8 C16 1.483(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.95 . ?
C10 N2 1.352(4) . ?
C10 C11 1.474(4) . ?
C11 N3 1.369(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 C14 1.385(5) . ?
C13 H13 0.95 . ?
C14 C15 1.385(5) . ?
C14 H14 0.95 . ?
C15 N3 1.343(4) . ?
C15 H15 0.95 . ?
C16 C17 1.346(7) . ?
C16 C21' 1.384(7) . ?
C16 C21 1.438(6) . ?
C16 C17' 1.439(7) . ?
C19 C20' 1.333(8) . ?
C19 C18 1.377(7) . ?
C19 C20 1.408(7) . ?
C19 C18' 1.421(7) . ?
C19 H19 0.95 . ?
C17 C18 1.385(8) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C20 C21 1.388(8) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C17' C18' 1.394(8) . ?
C17' H17' 0.95 . ?
C18' H18' 0.95 . ?
C20' C21' 1.392(9) . ?
C20' H20' 0.95 . ?
C21' H21' 0.95 . ?
C22 O1 1.274(4) . ?
C22 C23 1.390(5) . ?
C22 C25 1.512(4) . ?
C23 C24 1.406(5) . ?
C23 H23 0.95 . ?
C24 O2 1.271(4) . ?
C24 C26 1.505(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N4 1.140(4) . ?
C27 C28 1.460(4) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.376(10) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O3 1.360(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
O3 C31 1.359(7) . ?
C31 C32 1.376(10) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
N1 Ru1 2.057(2) . ?
N2 Ru1 1.937(2) . ?
N3 Ru1 2.067(3) . ?
N4 Ru1 2.011(3) . ?
O1 Ru1 2.050(2) . ?
O2 Ru1 2.089(2) . ?
F1 P1 1.604(2) . ?
F2 P1 1.595(2) . ?
F3 P1 1.6065(19) . ?
F4 P1 1.603(2) . ?
F5 P1 1.596(2) . ?
F6 P1 1.601(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
N1 C1 C2 122.1(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C6 C7 120.4(2) . . ?
N2 C6 C5 112.2(3) . . ?
C7 C6 C5 127.3(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C16 120.9(3) . . ?
C7 C8 C16 121.2(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 120.6(3) . . ?
N2 C10 C11 112.2(2) . . ?
C9 C10 C11 127.3(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 115.4(2) . . ?
C12 C11 C10 123.0(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.6(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C21 119.2(4) . . ?
C21' C16 C17' 117.3(4) . . ?
C17 C16 C8 121.2(4) . . ?
C21' C16 C8 122.7(4) . . ?
C21 C16 C8 119.5(3) . . ?
C17' C16 C8 119.9(3) . . ?
C18 C19 C20 118.6(4) . . ?
C20' C19 C18' 121.4(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C20 C21 C16 119.3(5) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C18' C17' C16 120.3(5) . . ?
C18' C17' H17' 119.9 . . ?
C16 C17' H17' 119.9 . . ?
C17' C18' C19 118.4(5) . . ?
C17' C18' H18' 120.8 . . ?
C19 C18' H18' 120.8 . . ?
C19 C20' C21' 120.4(6) . . ?
C19 C20' H20' 119.8 . . ?
C21' C20' H20' 119.8 . . ?
C16 C21' C20' 121.8(6) . . ?
C16 C21' H21' 119.1 . . ?
C20' C21' H21' 119.1 . . ?
O1 C22 C23 127.0(3) . . ?
O1 C22 C25 113.7(3) . . ?
C23 C22 C25 119.3(3) . . ?
C22 C23 C24 127.6(3) . . ?
C22 C23 H23 116.2 . . ?
C24 C23 H23 116.2 . . ?
O2 C24 C23 125.7(3) . . ?
O2 C24 C26 115.6(3) . . ?
C23 C24 C26 118.7(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 178.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C29 113.5(7) . . ?
O3 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
O3 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 O3 C30 123.1(8) . . ?
O3 C31 C32 113.7(7) . . ?
O3 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
O3 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Ru1 128.7(2) . . ?
C5 N1 Ru1 113.14(18) . . ?
C10 N2 C6 120.9(3) . . ?
C10 N2 Ru1 119.78(19) . . ?
C6 N2 Ru1 119.23(19) . . ?
C15 N3 C11 118.2(3) . . ?
C15 N3 Ru1 128.9(2) . . ?
C11 N3 Ru1 112.75(19) . . ?
C27 N4 Ru1 172.6(3) . . ?
C22 O1 Ru1 123.5(2) . . ?
C24 O2 Ru1 123.3(2) . . ?
F2 P1 F5 90.46(12) . . ?
F2 P1 F6 89.89(13) . . ?
F5 P1 F6 179.36(14) . . ?
F2 P1 F4 179.35(13) . . ?
F5 P1 F4 90.04(12) . . ?
F6 P1 F4 89.60(12) . . ?
F2 P1 F1 90.65(11) . . ?
F5 P1 F1 90.28(12) . . ?
F6 P1 F1 90.25(11) . . ?
F4 P1 F1 89.76(12) . . ?
F2 P1 F3 89.44(11) . . ?
F5 P1 F3 89.91(11) . . ?
F6 P1 F3 89.55(11) . . ?
F4 P1 F3 90.15(12) . . ?
F1 P1 F3 179.79(13) . . ?
N2 Ru1 N4 93.17(9) . . ?
N2 Ru1 O1 87.24(9) . . ?
N4 Ru1 O1 178.07(9) . . ?
N2 Ru1 N1 80.18(10) . . ?
N4 Ru1 N1 93.67(10) . . ?
O1 Ru1 N1 88.26(9) . . ?
N2 Ru1 N3 79.83(9) . . ?
N4 Ru1 N3 86.59(10) . . ?
O1 Ru1 N3 91.63(9) . . ?
N1 Ru1 N3 160.00(10) . . ?
N2 Ru1 O2 177.83(9) . . ?
N4 Ru1 O2 88.39(9) . . ?
O1 Ru1 O2 91.26(8) . . ?
N1 Ru1 O2 98.21(9) . . ?
N3 Ru1 O2 101.79(9) . . ?


####################################################################### 
# 
# 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_VM-PLV-29
_database_code_depnum_ccdc_archive 'CCDC 2433544'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32 H34 N5 O2 Ru, F6 P, C3 H7 N O'
_chemical_formula_sum            'C35 H41 F6 N6 O3 P Ru'
_chemical_formula_weight         839.78

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.32390(10)
_cell_length_b                   14.8029(2)
_cell_length_c                   15.4530(2)
_cell_angle_alpha                77.6210(10)
_cell_angle_beta                 82.4720(10)
_cell_angle_gamma                82.5980(10)
_cell_volume                     1833.78(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43687
_cell_measurement_theta_min      2.9360
_cell_measurement_theta_max      76.5910

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             860

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.525
_exptl_absorpt_correction_T_min  0.42240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_number            68219
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.945
_diffrn_reflns_theta_max         77.335
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_reflns_Friedel_coverage         0
_reflns_number_total             7294
_reflns_number_gt                6997
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0667P)²+2.3775P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.3341(3) 0.72635(18) 0.38070(18) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.358649 0.779606 0.336599 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1947(4) 0.6852(2) 0.37757(19) 0.0223(6) Uani 1 1 d . . . . .
H2 H 0.124865 0.710217 0.332399 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1594(3) 0.6074(2) 0.44115(19) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.066211 0.577222 0.439361 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2614(3) 0.57368(18) 0.50783(18) 0.0185(5) Uani 1 1 d . . . . .
H4 H 0.238731 0.520293 0.552198 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3966(3) 0.61891(18) 0.50873(17) 0.0173(5) Uani 1 1 d . . . . .
C6 C 0.5065(3) 0.59293(18) 0.58048(17) 0.0170(5) Uani 1 1 d . . . . .
C7 C 0.4911(3) 0.52519(18) 0.65705(18) 0.0186(5) Uani 1 1 d . . . . .
H7 H 0.405183 0.486485 0.666637 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6023(3) 0.51321(18) 0.72112(18) 0.0185(5) Uani 1 1 d . . . . .
C9 C 0.7274(3) 0.57204(18) 0.70354(18) 0.0181(5) Uani 1 1 d . . . . .
H9 H 0.80282 0.566961 0.745875 0.022 Uiso 1 1 calc R U . . .
C10 C 0.7410(3) 0.63686(18) 0.62543(17) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.8688(3) 0.70145(18) 0.59494(17) 0.0170(5) Uani 1 1 d . . . . .
C12 C 0.9979(3) 0.70330(19) 0.64282(18) 0.0195(5) Uani 1 1 d . . . . .
H12 H 1.009426 0.661175 0.697966 0.023 Uiso 1 1 calc R U . . .
C13 C 1.1093(4) 0.7670(2) 0.60944(19) 0.0235(6) Uani 1 1 d . . . . .
H13 H 1.198641 0.768855 0.641247 0.028 Uiso 1 1 calc R U . . .
C14 C 1.0896(4) 0.8282(2) 0.5293(2) 0.0232(6) Uani 1 1 d . . . . .
H14 H 1.163823 0.87337 0.506099 0.028 Uiso 1 1 calc R U . . .
C15 C 0.9602(3) 0.82266(19) 0.48327(18) 0.0199(5) Uani 1 1 d . . . . .
H15 H 0.947485 0.864387 0.42801 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5918(3) 0.44018(18) 0.80257(18) 0.0190(5) Uani 1 1 d . . . . .
C17 C 0.5346(4) 0.3551(2) 0.80325(19) 0.0223(6) Uani 1 1 d . . . . .
H17 H 0.489348 0.347348 0.752294 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5419(4) 0.2821(2) 0.8756(2) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.506856 0.224511 0.872038 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6004(4) 0.2910(2) 0.9549(2) 0.0263(6) Uani 1 1 d . . . . .
C20 C 0.6486(4) 0.3789(2) 0.9564(2) 0.0275(6) Uani 1 1 d . . . . .
H20 H 0.682099 0.389455 1.009506 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6478(4) 0.4497(2) 0.88149(19) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.686421 0.506759 0.8837 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5903(5) 0.1235(2) 1.0192(3) 0.0448(9) Uani 1 1 d . . . . .
H22A H 0.501244 0.125401 0.981999 0.054 Uiso 1 1 calc R U . . .
H22B H 0.558848 0.086604 1.079069 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7435(7) 0.0758(3) 0.9786(3) 0.0581(12) Uani 1 1 d . . . . .
H23A H 0.773987 0.111148 0.918714 0.087 Uiso 1 1 calc R U . . .
H23B H 0.724474 0.012831 0.974917 0.087 Uiso 1 1 calc R U . . .
H23C H 0.831644 0.072346 1.015842 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6688(4) 0.2284(2) 1.1085(2) 0.0339(7) Uani 1 1 d . . . . .
H24A H 0.757312 0.269657 1.092602 0.041 Uiso 1 1 calc R U . . .
H24B H 0.715418 0.166759 1.139151 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5367(5) 0.2684(3) 1.1719(2) 0.0470(9) Uani 1 1 d . . . . .
H25A H 0.492157 0.330191 1.142442 0.071 Uiso 1 1 calc R U . . .
H25B H 0.583405 0.273263 1.225497 0.071 Uiso 1 1 calc R U . . .
H25C H 0.44942 0.227321 1.188551 0.071 Uiso 1 1 calc R U . . .
C26 C 0.8289(3) 0.66536(18) 0.30814(17) 0.0169(5) Uani 1 1 d . . . . .
C27 C 0.8161(4) 0.7511(2) 0.25017(18) 0.0220(6) Uani 1 1 d . . . . .
H27 H 0.866002 0.75272 0.190996 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7377(3) 0.83586(19) 0.26909(18) 0.0203(5) Uani 1 1 d . . . . .
C29 C 0.9179(4) 0.58304(19) 0.27128(19) 0.0223(6) Uani 1 1 d . . . . .
H29A H 0.948581 0.532757 0.320675 0.033 Uiso 1 1 calc R U . . .
H29B H 1.016185 0.602235 0.233026 0.033 Uiso 1 1 calc R U . . .
H29C H 0.846354 0.561096 0.236379 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7365(4) 0.9211(2) 0.1963(2) 0.0293(7) Uani 1 1 d . . . . .
H30A H 0.625106 0.951677 0.193768 0.044 Uiso 1 1 calc R U . . .
H30B H 0.776654 0.903417 0.139161 0.044 Uiso 1 1 calc R U . . .
H30C H 0.807129 0.964023 0.208543 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4682(4) 0.88526(18) 0.57417(19) 0.0218(6) Uani 1 1 d . . . . .
C32 C 0.3904(4) 0.9459(2) 0.6338(2) 0.0359(8) Uani 1 1 d . . . . .
H32A H 0.273758 0.938368 0.645684 0.054 Uiso 1 1 calc R U . . .
H32B H 0.405081 1.010666 0.605955 0.054 Uiso 1 1 calc R U . . .
H32C H 0.439904 0.929272 0.690026 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8747(7) 0.7747(3) 0.9848(3) 0.0589(13) Uani 1 1 d . . . . .
H33A H 0.965026 0.77675 1.018926 0.088 Uiso 1 1 calc R U . . .
H33B H 0.770987 0.784598 1.021403 0.088 Uiso 1 1 calc R U . . .
H33C H 0.879406 0.823694 0.93093 0.088 Uiso 1 1 calc R U . . .
C34 C 0.8673(5) 0.6041(3) 1.0312(2) 0.0424(9) Uani 1 1 d . . . . .
H34A H 0.85521 0.550412 1.005872 0.064 Uiso 1 1 calc R U . . .
H34B H 0.769877 0.616745 1.071653 0.064 Uiso 1 1 calc R U . . .
H34C H 0.963162 0.59071 1.064327 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9294(4) 0.6752(2) 0.8762(2) 0.0309(7) Uani 1 1 d . . . . .
H35 H 0.940724 0.730291 0.832116 0.037 Uiso 1 1 calc R U . . .
N1 N 0.4353(3) 0.69364(15) 0.44377(15) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.6305(3) 0.64718(15) 0.56622(14) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.8517(3) 0.75998(15) 0.51439(15) 0.0169(4) Uani 1 1 d . . . . .
N5 N 0.6078(4) 0.21856(19) 1.02732(18) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.5276(3) 0.83684(15) 0.52772(15) 0.0191(5) Uani 1 1 d . . . . .
N6 N 0.8873(4) 0.6848(2) 0.96005(18) 0.0347(6) Uani 1 1 d . . . . .
O1 O 0.7741(2) 0.64655(12) 0.39040(12) 0.0175(4) Uani 1 1 d . . . . .
O2 O 0.6660(2) 0.84707(12) 0.34436(12) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.9546(3) 0.60079(16) 0.85141(15) 0.0365(6) Uani 1 1 d . . . . .
F1 F 0.7182(3) 1.03274(18) 0.65051(19) 0.0689(8) Uani 1 1 d . . . . .
F2 F 0.9807(3) 0.98049(18) 0.6498(2) 0.0794(10) Uani 1 1 d . . . . .
F3 F 0.9455(5) 0.9345(2) 0.7986(3) 0.1242(18) Uani 1 1 d . . . . .
F4 F 0.6800(4) 0.9859(3) 0.7973(2) 0.0871(10) Uani 1 1 d . . . . .
F5 F 0.7875(3) 0.88427(16) 0.7140(2) 0.0674(8) Uani 1 1 d . . . . .
F6 F 0.8756(3) 1.08185(16) 0.73410(16) 0.0549(6) Uani 1 1 d . . . . .
P1 P 0.83158(10) 0.98243(6) 0.72522(6) 0.0326(2) Uani 1 1 d . . . . .
Ru1 Ru 0.64757(2) 0.74366(2) 0.45883(2) 0.01442(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.342(3) . ?
C1 C2 1.388(4) . ?
C1 H1 0.95 . ?
C2 C3 1.380(4) . ?
C2 H2 0.95 . ?
C3 C4 1.390(4) . ?
C3 H3 0.95 . ?
C4 C5 1.384(4) . ?
C4 H4 0.95 . ?
C5 N1 1.366(3) . ?
C5 C6 1.486(4) . ?
C6 N2 1.355(3) . ?
C6 C7 1.381(4) . ?
C7 C8 1.411(4) . ?
C7 H7 0.95 . ?
C8 C9 1.405(4) . ?
C8 C16 1.474(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.95 . ?
C10 N2 1.353(3) . ?
C10 C11 1.485(4) . ?
C11 N3 1.369(3) . ?
C11 C12 1.388(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 C14 1.384(4) . ?
C13 H13 0.95 . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 N3 1.349(3) . ?
C15 H15 0.95 . ?
C16 C17 1.401(4) . ?
C16 C21 1.401(4) . ?
C17 C18 1.380(4) . ?
C17 H17 0.95 . ?
C18 C19 1.413(4) . ?
C18 H18 0.95 . ?
C19 N5 1.376(4) . ?
C19 C20 1.416(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 N5 1.466(5) . ?
C22 C23 1.505(6) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N5 1.454(4) . ?
C24 C25 1.523(5) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O1 1.277(3) . ?
C26 C27 1.388(4) . ?
C26 C29 1.521(4) . ?
C27 C28 1.408(4) . ?
C27 H27 0.95 . ?
C28 O2 1.270(3) . ?
C28 C30 1.499(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N4 1.144(4) . ?
C31 C32 1.457(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 N6 1.451(5) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 N6 1.450(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 O3 1.227(4) . ?
C35 N6 1.329(4) . ?
C35 H35 0.95 . ?
N1 Ru1 2.060(2) . ?
N2 Ru1 1.946(2) . ?
N3 Ru1 2.064(2) . ?
N4 Ru1 2.007(2) . ?
O1 Ru1 2.0649(18) . ?
O2 Ru1 2.0795(18) . ?
F1 P1 1.585(3) . ?
F2 P1 1.589(3) . ?
F3 P1 1.566(3) . ?
F4 P1 1.573(3) . ?
F5 P1 1.593(2) . ?
F6 P1 1.599(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
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 115.0(2) . . ?
C4 C5 C6 123.5(2) . . ?
N2 C6 C7 119.8(2) . . ?
N2 C6 C5 112.4(2) . . ?
C7 C6 C5 127.7(2) . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 117.6(2) . . ?
C9 C8 C16 120.7(2) . . ?
C7 C8 C16 121.7(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 120.3(2) . . ?
N2 C10 C11 112.5(2) . . ?
C9 C10 C11 127.2(2) . . ?
N3 C11 C12 121.4(2) . . ?
N3 C11 C10 114.9(2) . . ?
C12 C11 C10 123.6(2) . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.2(3) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C17 C16 C21 116.5(2) . . ?
C17 C16 C8 121.4(3) . . ?
C21 C16 C8 121.9(2) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 119 . . ?
C16 C17 H17 119 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
N5 C19 C18 121.8(3) . . ?
N5 C19 C20 121.7(3) . . ?
C18 C19 C20 116.5(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 122.3(3) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
N5 C22 C23 113.2(3) . . ?
N5 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
N5 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 112.6(3) . . ?
N5 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
N5 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 127.5(3) . . ?
O1 C26 C29 114.9(2) . . ?
C27 C26 C29 117.6(2) . . ?
C26 C27 C28 127.4(3) . . ?
C26 C27 H27 116.3 . . ?
C28 C27 H27 116.3 . . ?
O2 C28 C27 125.1(2) . . ?
O2 C28 C30 115.8(2) . . ?
C27 C28 C30 119.1(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 179.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 N6 125.0(3) . . ?
O3 C35 H35 117.5 . . ?
N6 C35 H35 117.5 . . ?
C1 N1 C5 118.6(2) . . ?
C1 N1 Ru1 128.18(18) . . ?
C5 N1 Ru1 113.24(17) . . ?
C10 N2 C6 121.6(2) . . ?
C10 N2 Ru1 119.26(18) . . ?
C6 N2 Ru1 119.10(18) . . ?
C15 N3 C11 118.6(2) . . ?
C15 N3 Ru1 128.10(19) . . ?
C11 N3 Ru1 113.25(17) . . ?
C19 N5 C24 121.3(3) . . ?
C19 N5 C22 120.9(3) . . ?
C24 N5 C22 116.3(3) . . ?
C31 N4 Ru1 172.9(2) . . ?
C35 N6 C34 120.9(3) . . ?
C35 N6 C33 121.4(3) . . ?
C34 N6 C33 117.5(3) . . ?
C26 O1 Ru1 123.82(17) . . ?
C28 O2 Ru1 125.40(17) . . ?
F3 P1 F4 91.3(2) . . ?
F3 P1 F1 178.87(15) . . ?
F4 P1 F1 89.20(19) . . ?
F3 P1 F2 90.7(2) . . ?
F4 P1 F2 178.0(2) . . ?
F1 P1 F2 88.82(19) . . ?
F3 P1 F5 91.35(19) . . ?
F4 P1 F5 88.76(16) . . ?
F1 P1 F5 89.68(15) . . ?
F2 P1 F5 91.15(15) . . ?
F3 P1 F6 89.72(17) . . ?
F4 P1 F6 91.97(16) . . ?
F1 P1 F6 89.24(14) . . ?
F2 P1 F6 88.09(14) . . ?
F5 P1 F6 178.69(16) . . ?
N2 Ru1 N4 89.63(9) . . ?
N2 Ru1 N1 80.09(9) . . ?
N4 Ru1 N1 92.45(9) . . ?
N2 Ru1 N3 80.00(9) . . ?
N4 Ru1 N3 86.48(9) . . ?
N1 Ru1 N3 160.08(9) . . ?
N2 Ru1 O1 89.41(8) . . ?
N4 Ru1 O1 178.68(8) . . ?
N1 Ru1 O1 88.27(8) . . ?
N3 Ru1 O1 92.47(8) . . ?
N2 Ru1 O2 179.79(8) . . ?
N4 Ru1 O2 90.22(8) . . ?
N1 Ru1 O2 100.05(8) . . ?
N3 Ru1 O2 99.85(8) . . ?
O1 Ru1 O2 90.75(7) . . ?



# END of CIF






####################################################################### 
# 
# 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_VM-PLV-27
_database_code_depnum_ccdc_archive 'CCDC 2433542'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H24 N5 O4 Ru, F6 P, C3 H7 N O'
_chemical_formula_sum            'C31 H31 F6 N6 O5 P Ru'
_chemical_formula_weight         813.66

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.41560(10)
_cell_length_b                   19.4068(2)
_cell_length_c                   21.2910(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7290(10)
_cell_angle_gamma                90
_cell_volume                     3473.30(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39614
_cell_measurement_theta_min      3.0500
_cell_measurement_theta_max      76.7110

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1648

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.806
_exptl_absorpt_correction_T_min  0.33513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_number            64597
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_reflns_Friedel_coverage         0
_reflns_number_total             7089
_reflns_number_gt                6670
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+6.9121P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7089
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.2742(5) 0.1531(2) 0.31375(19) 0.0445(9) Uani 1 1 d . . . . .
H1 H 0.309605 0.107688 0.32333 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2109(6) 0.1666(2) 0.25428(19) 0.0493(10) Uani 1 1 d . . . . .
H2 H 0.204736 0.13125 0.223399 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1560(5) 0.2324(2) 0.23994(19) 0.0467(9) Uani 1 1 d . . . . .
H3 H 0.111945 0.242833 0.199142 0.056 Uiso 1 1 calc R U . . .
C4 C 0.1667(5) 0.28264(19) 0.28631(18) 0.0410(8) Uani 1 1 d . . . . .
H4 H 0.129003 0.327938 0.277578 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2322(4) 0.26663(18) 0.34509(16) 0.0357(7) Uani 1 1 d . . . . .
C6 C 0.2503(5) 0.31629(18) 0.39752(17) 0.0354(7) Uani 1 1 d . . . . .
C7 C 0.2044(5) 0.38473(18) 0.39643(17) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.153034 0.403803 0.359726 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2343(5) 0.42584(18) 0.45004(17) 0.0373(7) Uani 1 1 d . . . . .
C9 C 0.3149(5) 0.39650(18) 0.50226(17) 0.0379(8) Uani 1 1 d . . . . .
H9 H 0.339646 0.423813 0.538441 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3587(5) 0.32807(19) 0.50156(17) 0.0379(8) Uani 1 1 d . . . . .
C11 C 0.4485(5) 0.28973(19) 0.55156(18) 0.0396(8) Uani 1 1 d . . . . .
C12 C 0.4980(5) 0.3185(2) 0.60864(19) 0.0461(9) Uani 1 1 d . . . . .
H12 H 0.47182 0.364852 0.618123 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5862(6) 0.2790(2) 0.6517(2) 0.0508(10) Uani 1 1 d . . . . .
H13 H 0.62132 0.298002 0.691132 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6226(6) 0.2114(2) 0.6368(2) 0.0498(10) Uani 1 1 d . . . . .
H14 H 0.682872 0.183512 0.665789 0.06 Uiso 1 1 calc R U . . .
C15 C 0.5701(5) 0.1853(2) 0.57912(19) 0.0437(9) Uani 1 1 d . . . . .
H15 H 0.595178 0.138946 0.569121 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1840(5) 0.49933(18) 0.45063(16) 0.0368(7) Uani 1 1 d . . . . .
C17 C 0.0574(5) 0.5222(2) 0.41117(17) 0.0424(8) Uani 1 1 d . . . . .
H17 H 0.002621 0.490287 0.384077 0.051 Uiso 1 1 calc R U . . .
C18 C 0.0102(5) 0.5909(2) 0.41099(17) 0.0432(8) Uani 1 1 d . . . . .
H18 H -0.075574 0.606339 0.383952 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0908(5) 0.63607(19) 0.45086(17) 0.0390(8) Uani 1 1 d . . . . .
C20 C 0.2152(5) 0.61555(19) 0.49178(18) 0.0408(8) Uani 1 1 d . . . . .
H20 H 0.267281 0.647499 0.519602 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2614(5) 0.54669(19) 0.49075(18) 0.0394(8) Uani 1 1 d . . . . .
H21 H 0.347334 0.531661 0.517909 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7022(5) 0.1941(2) 0.38753(19) 0.0468(9) Uani 1 1 d . . . . .
C23 C 0.7084(5) 0.1221(2) 0.38902(19) 0.0485(9) Uani 1 1 d . . . . .
H23 H 0.794456 0.101548 0.36859 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6042(5) 0.0769(2) 0.41675(18) 0.0441(9) Uani 1 1 d . . . . .
C25 C 0.8340(6) 0.2330(3) 0.3571(2) 0.0627(12) Uani 1 1 d . . . . .
H25A H 0.787878 0.264123 0.324924 0.094 Uiso 1 1 calc R U . . .
H25B H 0.905115 0.200162 0.337539 0.094 Uiso 1 1 calc R U . . .
H25C H 0.894349 0.259759 0.389112 0.094 Uiso 1 1 calc R U . . .
C26 C 0.6348(6) 0.0003(2) 0.4167(2) 0.0544(11) Uani 1 1 d . . . . .
H26A H 0.645989 -0.016335 0.460135 0.082 Uiso 1 1 calc R U . . .
H26B H 0.732791 -0.009183 0.39519 0.082 Uiso 1 1 calc R U . . .
H26C H 0.545366 -0.023253 0.394746 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0946(5) 0.12731(19) 0.50533(18) 0.0391(8) Uani 1 1 d . . . . .
C28 C -0.0409(5) 0.0945(2) 0.5327(2) 0.0480(9) Uani 1 1 d . . . . .
H28A H -0.011442 0.047765 0.54639 0.072 Uiso 1 1 calc R U . . .
H28B H -0.12954 0.092073 0.501219 0.072 Uiso 1 1 calc R U . . .
H28C H -0.073009 0.121344 0.568914 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5590(6) -0.0881(3) 0.2546(2) 0.0605(12) Uani 1 1 d . . . . .
H29A H 0.493297 -0.078175 0.290339 0.091 Uiso 1 1 calc R U . . .
H29B H 0.670008 -0.094029 0.269721 0.091 Uiso 1 1 calc R U . . .
H29C H 0.521249 -0.130494 0.233823 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6118(7) 0.0349(3) 0.2313(2) 0.0656(13) Uani 1 1 d . . . . .
H30A H 0.634053 0.063142 0.194635 0.098 Uiso 1 1 calc R U . . .
H30B H 0.710402 0.02769 0.256873 0.098 Uiso 1 1 calc R U . . .
H30C H 0.533969 0.058495 0.256551 0.098 Uiso 1 1 calc R U . . .
C31 C 0.4615(6) -0.0345(3) 0.1582(2) 0.0603(12) Uani 1 1 d . . . . .
H31 H 0.414108 -0.077527 0.147301 0.072 Uiso 1 1 calc R U . . .
N1 N 0.2883(4) 0.20145(15) 0.35892(15) 0.0372(7) Uani 1 1 d . . . . .
N2 N 0.3224(4) 0.28857(16) 0.44988(14) 0.0365(6) Uani 1 1 d . . . . .
N3 N 0.4849(4) 0.22292(16) 0.53673(14) 0.0394(7) Uani 1 1 d . . . . .
N4 N 0.2015(4) 0.15323(15) 0.48414(15) 0.0386(7) Uani 1 1 d . . . . .
N5 N 0.0440(4) 0.70881(17) 0.45082(15) 0.0438(7) Uani 1 1 d . . . . .
N6 N 0.5478(5) -0.0315(2) 0.21048(16) 0.0526(9) Uani 1 1 d . . . . .
O1 O 0.5955(3) 0.23238(14) 0.40943(12) 0.0435(6) Uani 1 1 d . . . . .
O2 O 0.4790(3) 0.09412(13) 0.44384(12) 0.0422(6) Uani 1 1 d . . . . .
O3 O 0.1171(4) 0.74812(15) 0.48642(16) 0.0586(8) Uani 1 1 d . . . . .
O4 O -0.0661(4) 0.72686(15) 0.41440(13) 0.0543(8) Uani 1 1 d . . . . .
O5 O 0.4361(5) 0.01388(18) 0.12167(15) 0.0676(10) Uani 1 1 d . . . . .
Ru1 Ru 0.39645(3) 0.19454(2) 0.44768(2) 0.03600(11) Uani 1 1 d . . . . .
P1 P 0.09041(13) -0.04779(5) 0.28563(5) 0.0455(2) Uani 1 1 d . . . . .
F1 F -0.0171(4) -0.10320(16) 0.31982(13) 0.0697(8) Uani 1 1 d . . . . .
F2 F -0.0449(4) -0.04229(15) 0.23102(12) 0.0626(7) Uani 1 1 d . . . . .
F3 F 0.2021(4) 0.00471(13) 0.25253(13) 0.0622(7) Uani 1 1 d . . . . .
F4 F 0.2258(3) -0.05764(15) 0.34204(13) 0.0619(7) Uani 1 1 d . . . . .
F5 F 0.0141(3) 0.01223(14) 0.32466(12) 0.0588(6) Uani 1 1 d . . . . .
F6 F 0.1712(4) -0.11023(13) 0.24861(13) 0.0650(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.344(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.95 . ?
C2 C3 1.386(6) . ?
C2 H2 0.95 . ?
C3 C4 1.388(5) . ?
C3 H3 0.95 . ?
C4 C5 1.379(5) . ?
C4 H4 0.95 . ?
C5 N1 1.377(4) . ?
C5 C6 1.477(5) . ?
C6 N2 1.355(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.406(5) . ?
C7 H7 0.95 . ?
C8 C9 1.396(5) . ?
C8 C16 1.488(5) . ?
C9 C10 1.379(5) . ?
C9 H9 0.95 . ?
C10 N2 1.364(5) . ?
C10 C11 1.477(5) . ?
C11 N3 1.373(5) . ?
C11 C12 1.384(6) . ?
C12 C13 1.384(6) . ?
C12 H12 0.95 . ?
C13 C14 1.388(6) . ?
C13 H13 0.95 . ?
C14 C15 1.381(6) . ?
C14 H14 0.95 . ?
C15 N3 1.342(5) . ?
C15 H15 0.95 . ?
C16 C21 1.395(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.392(5) . ?
C17 H17 0.95 . ?
C18 C19 1.376(6) . ?
C18 H18 0.95 . ?
C19 C20 1.388(5) . ?
C19 N5 1.465(5) . ?
C20 C21 1.392(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 O1 1.271(5) . ?
C22 C23 1.397(6) . ?
C22 C25 1.513(6) . ?
C23 C24 1.392(6) . ?
C23 H23 0.95 . ?
C24 O2 1.270(5) . ?
C24 C26 1.508(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N4 1.142(5) . ?
C27 C28 1.452(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N6 1.446(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 N6 1.458(6) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O5 1.231(6) . ?
C31 N6 1.301(6) . ?
C31 H31 0.95 . ?
N1 Ru1 2.062(3) . ?
N2 Ru1 1.930(3) . ?
N3 Ru1 2.078(3) . ?
N4 Ru1 2.014(3) . ?
N5 O3 1.220(5) . ?
N5 O4 1.230(4) . ?
O1 Ru1 2.034(3) . ?
O2 Ru1 2.072(3) . ?
P1 F3 1.575(3) . ?
P1 F5 1.584(3) . ?
P1 F2 1.592(3) . ?
P1 F1 1.603(3) . ?
P1 F6 1.614(3) . ?
P1 F4 1.627(3) . ?

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
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.2(3) . . ?
N2 C6 C7 120.6(3) . . ?
N2 C6 C5 112.9(3) . . ?
C7 C6 C5 126.5(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 C16 120.8(3) . . ?
C7 C8 C16 120.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 120.0(3) . . ?
N2 C10 C11 112.7(3) . . ?
C9 C10 C11 127.3(3) . . ?
N3 C11 C12 121.5(3) . . ?
N3 C11 C10 115.0(3) . . ?
C12 C11 C10 123.5(3) . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.4(4) . . ?
N3 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 C8 120.8(3) . . ?
C17 C16 C8 120.5(3) . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 122.6(3) . . ?
C18 C19 N5 119.2(3) . . ?
C20 C19 N5 118.1(3) . . ?
C19 C20 C21 117.9(4) . . ?
C19 C20 H20 121 . . ?
C21 C20 H20 121 . . ?
C20 C21 C16 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
O1 C22 C23 127.1(4) . . ?
O1 C22 C25 114.2(4) . . ?
C23 C22 C25 118.7(4) . . ?
C24 C23 C22 128.0(4) . . ?
C24 C23 H23 116 . . ?
C22 C23 H23 116 . . ?
O2 C24 C23 125.4(4) . . ?
O2 C24 C26 113.9(4) . . ?
C23 C24 C26 120.7(4) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 179.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 N6 125.5(5) . . ?
O5 C31 H31 117.3 . . ?
N6 C31 H31 117.3 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Ru1 129.1(3) . . ?
C5 N1 Ru1 112.8(2) . . ?
C6 N2 C10 121.0(3) . . ?
C6 N2 Ru1 119.2(2) . . ?
C10 N2 Ru1 119.4(2) . . ?
C15 N3 C11 118.5(3) . . ?
C15 N3 Ru1 128.8(3) . . ?
C11 N3 Ru1 112.7(2) . . ?
C27 N4 Ru1 177.1(3) . . ?
O3 N5 O4 123.7(3) . . ?
O3 N5 C19 118.3(3) . . ?
O4 N5 C19 117.9(3) . . ?
C31 N6 C29 122.7(4) . . ?
C31 N6 C30 118.8(4) . . ?
C29 N6 C30 117.5(4) . . ?
C22 O1 Ru1 123.0(3) . . ?
C24 O2 Ru1 123.5(3) . . ?
N2 Ru1 N4 95.58(13) . . ?
N2 Ru1 O1 86.63(12) . . ?
N4 Ru1 O1 177.65(11) . . ?
N2 Ru1 N1 80.32(12) . . ?
N4 Ru1 N1 92.70(13) . . ?
O1 Ru1 N1 86.88(12) . . ?
N2 Ru1 O2 178.82(12) . . ?
N4 Ru1 O2 85.50(11) . . ?
O1 Ru1 O2 92.29(11) . . ?
N1 Ru1 O2 99.16(11) . . ?
N2 Ru1 N3 80.17(12) . . ?
N4 Ru1 N3 90.96(13) . . ?
O1 Ru1 N3 90.21(12) . . ?
N1 Ru1 N3 160.40(12) . . ?
O2 Ru1 N3 100.32(11) . . ?
F3 P1 F5 91.40(15) . . ?
F3 P1 F2 92.92(17) . . ?
F5 P1 F2 92.30(16) . . ?
F3 P1 F1 177.69(19) . . ?
F5 P1 F1 90.20(17) . . ?
F2 P1 F1 88.68(16) . . ?
F3 P1 F6 89.59(15) . . ?
F5 P1 F6 177.59(17) . . ?
F2 P1 F6 89.84(16) . . ?
F1 P1 F6 88.76(17) . . ?
F3 P1 F4 89.68(17) . . ?
F5 P1 F4 89.21(15) . . ?
F2 P1 F4 176.95(16) . . ?
F1 P1 F4 88.67(16) . . ?
F6 P1 F4 88.60(15) . . ?


