# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ru_cis_trans_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173234'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_ru_cis_trans_0m_a_sq 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).    11 Note  
RESPONSE: 
reflections for which I(obs) and I(calc)   
 differ more that 10 times SigmaW were omitted from the refinement.
some of those reflections were affected by the beam stop.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 Cl N6 Ru, F6 P [+ solvent]'
_chemical_formula_sum            'C40 H28 Cl F6 N6 P Ru'
_chemical_formula_weight         874.17

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'
F F 0.0171 0.0103 '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'
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      tetragonal
_space_group_IT_number           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'

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

_cell_length_a                   17.9714(15)
_cell_length_b                   17.9714(15)
_cell_length_c                   49.745(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16066(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.6639
_cell_measurement_theta_max      24.6091

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             7040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_special_details   ?
_exptl_special_details           'crystallized from CH2Cl2'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ceramic x-ray tube'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector                 CMOS
_diffrn_detector_type            'PHOTON II'
_diffrn_detector_area_resol_mean 7.391
_diffrn_reflns_number            216495
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         24.738
_diffrn_reflns_theta_full        24.738
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6869
_reflns_number_gt                5725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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)+(0.0416P)²+322.2051P] 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         6869
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.1125
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45959(4) 0.58669(4) 0.34894(2) 0.0433(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49935(13) 0.47997(13) 0.37480(6) 0.0552(7) Uani 1 1 d . . . . .
N1 N 0.4220(4) 0.6802(4) 0.32900(17) 0.0430(19) Uani 1 1 d . . . . .
N2 N 0.4905(5) 0.6734(5) 0.37524(19) 0.0525(16) Uani 1 1 d . . . . .
N3 N 0.5248(4) 0.6838(4) 0.39920(15) 0.0403(18) Uani 1 1 d . . . . .
N6 N 0.5546(5) 0.5782(5) 0.3259(2) 0.0577(17) Uani 1 1 d . . . . .
C1 C 0.3871(6) 0.6800(6) 0.3054(2) 0.055(3) Uani 1 1 d . . . . .
H1 H 0.383575 0.634645 0.295655 0.067 Uiso 1 1 calc R U . . .
C2 C 0.3557(7) 0.7438(7) 0.2946(3) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.330398 0.741826 0.277836 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3612(7) 0.8089(7) 0.3080(3) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.340309 0.852899 0.300627 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3972(6) 0.8115(6) 0.3326(2) 0.055(3) Uani 1 1 d . . . . .
H4 H 0.401807 0.856975 0.342142 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4262(5) 0.7465(6) 0.34273(19) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.4652(5) 0.7412(5) 0.36836(18) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.4823(5) 0.7937(6) 0.38808(19) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.469609 0.845015 0.388309 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5210(6) 0.7553(6) 0.4067(2) 0.051(2) Uani 1 1 d . . . . .
H8 H 0.542056 0.775617 0.422646 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5714(6) 0.6265(6) 0.41105(19) 0.050(2) Uani 1 1 d . . . . .
H9A H 0.623594 0.634585 0.405427 0.060 Uiso 1 1 calc R U . . .
H9AB H 0.555493 0.577286 0.404217 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5673(7) 0.6265(7) 0.4415(3) 0.071(3) Uani 1 1 d . . . . .
C11 C 0.5025(9) 0.6025(8) 0.4538(3) 0.092(4) Uani 1 1 d . . . . .
C12 C 0.4371(8) 0.5798(7) 0.4408(2) 0.076(4) Uani 1 1 d . . . . .
H12 H 0.437760 0.577806 0.421677 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3715(8) 0.5602(9) 0.4537(3) 0.090(5) Uani 1 1 d . . . . .
H13 H 0.329094 0.546083 0.443501 0.108 Uiso 1 1 calc R U . . .
C14 C 0.3683(10) 0.5612(10) 0.4816(3) 0.100(5) Uani 1 1 d . . . . .
C15 C 0.3020(11) 0.5427(12) 0.4955(4) 0.133(8) Uani 1 1 d . . . . .
H15 H 0.258103 0.530058 0.485851 0.160 Uiso 1 1 calc R U . . .
C16 C 0.3024(13) 0.5435(13) 0.5241(3) 0.134(8) Uani 1 1 d . . . . .
H16 H 0.257869 0.531319 0.533420 0.161 Uiso 1 1 calc R U . . .
C17 C 0.3657(13) 0.5615(11) 0.5390(3) 0.123(7) Uani 1 1 d . . . . .
H17 H 0.364187 0.558895 0.558061 0.148 Uiso 1 1 calc R U . . .
C18 C 0.4319(12) 0.5834(10) 0.5261(3) 0.108(6) Uani 1 1 d . . . . .
C19 C 0.4988(12) 0.6043(10) 0.5401(3) 0.106(6) Uani 1 1 d . . . . .
H19 H 0.498478 0.604309 0.559246 0.128 Uiso 1 1 calc R U . . .
C20 C 0.5613(11) 0.6237(12) 0.5275(3) 0.120(7) Uani 1 1 d . . . . .
H20 H 0.604115 0.638221 0.537355 0.143 Uiso 1 1 calc R U . . .
C21 C 0.5628(11) 0.6223(9) 0.4979(4) 0.107(4) Uani 1 1 d . . . . .
C22 C 0.6278(11) 0.6472(8) 0.4844(3) 0.104(4) Uani 1 1 d . . . . .
H22 H 0.670237 0.662830 0.494289 0.125 Uiso 1 1 calc R U . . .
C23 C 0.6284(8) 0.6482(7) 0.4556(2) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.671701 0.664191 0.446236 0.087 Uiso 1 1 calc R U . . .
C24 C 0.5001(8) 0.6039(8) 0.4831(2) 0.078(4) Uani 1 1 d . . . . .
C25 C 0.4315(9) 0.5822(8) 0.4967(3) 0.084(4) Uani 1 1 d . . . . .
N4 N 0.3531(3) 0.5692(4) 0.36156(15) 0.0577(17) Uani 1 1 d G . . . .
C26 C 0.3165(5) 0.6049(4) 0.38252(15) 0.076(3) Uani 1 1 d G . . . .
H26 H 0.342117 0.640442 0.393209 0.091 Uiso 1 1 calc R U . . .
C27 C 0.2423(5) 0.5887(6) 0.38784(18) 0.111(5) Uani 1 1 d G . . . .
H27 H 0.217263 0.613058 0.402170 0.134 Uiso 1 1 calc R U . . .
C28 C 0.2048(3) 0.5367(6) 0.3722(2) 0.111(4) Uani 1 1 d G . . . .
H28 H 0.154074 0.525592 0.375843 0.133 Uiso 1 1 calc R U . . .
C29 C 0.2414(4) 0.5010(5) 0.3512(2) 0.115(5) Uani 1 1 d G . . . .
H29 H 0.215740 0.465509 0.340554 0.138 Uiso 1 1 calc R U . . .
C30 C 0.3156(4) 0.5173(4) 0.34592(15) 0.069(3) Uani 1 1 d G . . . .
N5 N 0.4275(4) 0.5151(3) 0.32263(13) 0.0525(16) Uani 1 1 d G . . . .
C31 C 0.3571(3) 0.4836(4) 0.32449(16) 0.071(3) Uani 1 1 d G . . . .
C32 C 0.3372(4) 0.4255(5) 0.3075(2) 0.092(4) Uani 1 1 d G . . . .
H32 H 0.289045 0.403977 0.308736 0.111 Uiso 1 1 calc R U . . .
C33 C 0.3877(6) 0.3991(4) 0.28860(18) 0.107(4) Uani 1 1 d G . . . .
H33 H 0.374121 0.359398 0.276975 0.128 Uiso 1 1 calc R U . . .
C34 C 0.4581(6) 0.4306(5) 0.28675(15) 0.104(4) Uani 1 1 d G . . . .
H34 H 0.492683 0.412523 0.273859 0.125 Uiso 1 1 calc R U . . .
C35 C 0.4780(3) 0.4887(4) 0.30377(15) 0.073(3) Uani 1 1 d G . . . .
C36 C 0.5486(7) 0.5277(7) 0.3042(3) 0.076(3) Uani 1 1 d . . . . .
C37 C 0.6067(11) 0.5195(11) 0.2869(3) 0.111(5) Uani 1 1 d . . . . .
H37 H 0.601589 0.485438 0.272446 0.134 Uiso 1 1 calc R U . . .
C38 C 0.6682(11) 0.5555(11) 0.2892(4) 0.111(4) Uani 1 1 d . . . . .
H38 H 0.707081 0.548243 0.276494 0.133 Uiso 1 1 calc R U . . .
C39 C 0.6774(9) 0.6056(9) 0.3106(4) 0.115(5) Uani 1 1 d . . . . .
H39 H 0.722651 0.632028 0.313118 0.138 Uiso 1 1 calc R U . . .
C40 C 0.6182(6) 0.6148(7) 0.3276(3) 0.069(3) Uani 1 1 d . . . . .
H40 H 0.623274 0.650017 0.341741 0.083 Uiso 1 1 calc R U . . .
P1Q P 0.250000 0.250000 0.250000 0.0352(14) Uani 1 8 d S T P . .
F2Q F 0.250000 0.250000 0.2801(4) 0.219(15) Uani 1 4 d S T P . .
F3Q F 0.3367(5) 0.250000 0.250000 0.106(4) Uani 1 2 d S T P . .
P1R P 0.750000 0.750000 0.250000 0.0480(18) Uani 1 8 d S T P . .
F2R F 0.750000 0.750000 0.2823(2) 0.056(3) Uani 1 4 d S T P . .
F3R F 0.6653(6) 0.750000 0.250000 0.173(8) Uani 1 2 d S T P . .
P1T P 0.750000 0.750000 0.37591(10) 0.0387(11) Uani 1 4 d S T P . .
F2T F 0.750000 0.750000 0.4073(3) 0.079(4) Uani 1 4 d S T P . .
F3T F 0.7457(3) 0.6616(3) 0.37581(12) 0.0555(15) Uani 1 1 d . . . . .
F4T F 0.750000 0.750000 0.3439(2) 0.057(3) Uani 1 4 d S T P . .
P1S P 0.5697(2) 0.250000 0.250000 0.0522(9) Uani 1 2 d S T P . .
F2S F 0.6575(5) 0.250000 0.250000 0.086(3) Uani 1 2 d S T P . .
F3S F 0.5712(5) 0.3387(4) 0.24879(16) 0.086(2) Uani 1 1 d . . . . .
F4S F 0.5699(4) 0.2522(4) 0.28197(11) 0.0689(18) Uani 1 1 d . . . . .
F5S F 0.4828(5) 0.250000 0.250000 0.087(3) Uani 1 2 d S T P . .


_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 N5 1.923(5) . ?
Ru1 N4 2.039(6) . ?
Ru1 N6 2.063(9) . ?
Ru1 N1 2.065(8) . ?
Ru1 N2 2.110(9) . ?
Ru1 Cl1 2.417(3) . ?
N1 C1 1.331(12) . ?
N1 C5 1.375(12) . ?
N2 C6 1.344(12) . ?
N2 N3 1.354(11) . ?
N3 C8 1.341(13) . ?
N3 C9 1.451(12) . ?
N6 C40 1.322(13) . ?
N6 C36 1.414(16) . ?
C1 C2 1.388(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.350(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.458(13) . ?
C6 C7 1.395(13) . ?
C7 C8 1.350(14) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.516(15) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C23 1.360(17) . ?
C10 C11 1.39(2) . ?
C11 C12 1.403(19) . ?
C11 C24 1.454(19) . ?
C12 C13 1.388(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(19) . ?
C13 H13 0.9500 . ?
C14 C25 1.41(2) . ?
C14 C15 1.42(2) . ?
C15 C16 1.42(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.44(3) . ?
C18 C25 1.46(2) . ?
C19 C20 1.33(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.47(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.39(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.435(18) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.461(19) . ?
N4 C26 1.3900 . ?
N4 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.435(10) . ?
N5 C31 1.3900 . ?
N5 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.450(14) . ?
C36 C37 1.36(2) . ?
C37 C38 1.29(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.37(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
P1Q F2Q 1.496(19) 5 ?
P1Q F2Q 1.497(19) . ?
P1Q F3Q 1.559(10) 4 ?
P1Q F3Q 1.559(10) 3 ?
P1Q F3Q 1.559(10) 2 ?
P1Q F3Q 1.559(10) . ?
P1R F3R 1.522(11) . ?
P1R F3R 1.522(11) 4_565 ?
P1R F3R 1.522(11) 3_655 ?
P1R F3R 1.522(11) 2_665 ?
P1R F2R 1.608(11) 5_655 ?
P1R F2R 1.609(11) . ?
P1T F2T 1.563(14) . ?
P1T F4T 1.591(12) . ?
P1T F3T 1.591(5) 2_665 ?
P1T F3T 1.591(5) 4_565 ?
P1T F3T 1.591(5) 3_655 ?
P1T F3T 1.591(5) . ?
P1S F5S 1.561(10) . ?
P1S F2S 1.579(10) . ?
P1S F4S 1.591(6) . ?
P1S F4S 1.591(6) 6 ?
P1S F3S 1.596(7) . ?
P1S F3S 1.596(7) 6 ?

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
N5 Ru1 N4 79.9(3) . . ?
N5 Ru1 N6 79.6(3) . . ?
N4 Ru1 N6 159.5(3) . . ?
N5 Ru1 N1 96.9(3) . . ?
N4 Ru1 N1 88.1(3) . . ?
N6 Ru1 N1 93.6(3) . . ?
N5 Ru1 N2 174.3(3) . . ?
N4 Ru1 N2 99.8(3) . . ?
N6 Ru1 N2 100.5(4) . . ?
N1 Ru1 N2 77.5(3) . . ?
N5 Ru1 Cl1 85.4(2) . . ?
N4 Ru1 Cl1 89.5(2) . . ?
N6 Ru1 Cl1 89.6(2) . . ?
N1 Ru1 Cl1 176.3(2) . . ?
N2 Ru1 Cl1 100.3(2) . . ?
C1 N1 C5 117.8(8) . . ?
C1 N1 Ru1 125.1(7) . . ?
C5 N1 Ru1 116.7(6) . . ?
C6 N2 N3 104.7(8) . . ?
C6 N2 Ru1 115.0(6) . . ?
N3 N2 Ru1 140.1(6) . . ?
C8 N3 N2 110.8(8) . . ?
C8 N3 C9 126.5(9) . . ?
N2 N3 C9 121.5(8) . . ?
C40 N6 C36 115.8(11) . . ?
C40 N6 Ru1 130.0(10) . . ?
C36 N6 Ru1 114.2(8) . . ?
N1 C1 C2 122.0(10) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.6(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.1(10) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.3(11) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 N1 122.1(9) . . ?
C4 C5 C6 124.0(10) . . ?
N1 C5 C6 113.8(8) . . ?
N2 C6 C7 111.1(9) . . ?
N2 C6 C5 116.4(8) . . ?
C7 C6 C5 132.5(9) . . ?
C8 C7 C6 104.5(9) . . ?
C8 C7 H7 127.7 . . ?
C6 C7 H7 127.7 . . ?
N3 C8 C7 108.9(9) . . ?
N3 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N3 C9 C10 112.2(9) . . ?
N3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N3 C9 H9AB 109.2 . . ?
C10 C9 H9AB 109.2 . . ?
H9A C9 H9AB 107.9 . . ?
C23 C10 C11 122.7(13) . . ?
C23 C10 C9 118.3(12) . . ?
C11 C10 C9 118.9(11) . . ?
C10 C11 C12 126.0(14) . . ?
C10 C11 C24 117.5(12) . . ?
C12 C11 C24 116.4(14) . . ?
C13 C12 C11 124.7(13) . . ?
C13 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
C12 C13 C14 119.7(15) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C25 120.1(14) . . ?
C13 C14 C15 121.2(17) . . ?
C25 C14 C15 118.7(15) . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 122.5(18) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 120.8(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 123.8(16) . . ?
C17 C18 C25 116.6(19) . . ?
C19 C18 C25 119.5(15) . . ?
C20 C19 C18 122.7(15) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 118.9(18) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C24 C21 C22 119.5(15) . . ?
C24 C21 C20 121.4(19) . . ?
C22 C21 C20 118.8(16) . . ?
C21 C22 C23 118.9(15) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C10 C23 C22 120.3(15) . . ?
C10 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C21 C24 C11 120.8(15) . . ?
C21 C24 C25 120.1(14) . . ?
C11 C24 C25 119.0(14) . . ?
C14 C25 C18 122.6(15) . . ?
C14 C25 C24 120.1(12) . . ?
C18 C25 C24 117.2(16) . . ?
C26 N4 C30 120.0 . . ?
C26 N4 Ru1 127.2(4) . . ?
C30 N4 Ru1 112.7(4) . . ?
N4 C26 C27 120.0 . . ?
N4 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 N4 120.0 . . ?
C29 C30 C31 123.4(6) . . ?
N4 C30 C31 116.5(6) . . ?
C31 N5 C35 120.0 . . ?
C31 N5 Ru1 120.1(4) . . ?
C35 N5 Ru1 119.5(4) . . ?
C32 C31 N5 120.0 . . ?
C32 C31 C30 129.4(6) . . ?
N5 C31 C30 110.5(6) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 N5 120.0 . . ?
C34 C35 C36 126.6(8) . . ?
N5 C35 C36 113.4(8) . . ?
C37 C36 N6 119.5(15) . . ?
C37 C36 C35 127.7(16) . . ?
N6 C36 C35 112.8(10) . . ?
C38 C37 C36 123(2) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C37 C38 C39 119.3(19) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 117.1(15) . . ?
C40 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
N6 C40 C39 124.8(15) . . ?
N6 C40 H40 117.6 . . ?
C39 C40 H40 117.6 . . ?
F2Q P1Q F2Q 180.0 5 . ?
F2Q P1Q F3Q 90.000(1) 5 4 ?
F2Q P1Q F3Q 90.000(1) . 4 ?
F2Q P1Q F3Q 90.000(1) 5 3 ?
F2Q P1Q F3Q 90.000(1) . 3 ?
F3Q P1Q F3Q 180.0 4 3 ?
F2Q P1Q F3Q 90.000(1) 5 2 ?
F2Q P1Q F3Q 90.000(1) . 2 ?
F3Q P1Q F3Q 90.000(3) 4 2 ?
F3Q P1Q F3Q 90.000(1) 3 2 ?
F2Q P1Q F3Q 90.000(1) 5 . ?
F2Q P1Q F3Q 90.000(1) . . ?
F3Q P1Q F3Q 90.000(1) 4 . ?
F3Q P1Q F3Q 90.000(1) 3 . ?
F3Q P1Q F3Q 180.0 2 . ?
F3R P1R F3R 90.000(2) . 4_565 ?
F3R P1R F3R 90.000(4) . 3_655 ?
F3R P1R F3R 180.0 4_565 3_655 ?
F3R P1R F3R 180.0 . 2_665 ?
F3R P1R F3R 90.000(5) 4_565 2_665 ?
F3R P1R F3R 90.000(1) 3_655 2_665 ?
F3R P1R F2R 90.000(1) . 5_655 ?
F3R P1R F2R 90.0 4_565 5_655 ?
F3R P1R F2R 90.0 3_655 5_655 ?
F3R P1R F2R 90.000(1) 2_665 5_655 ?
F3R P1R F2R 90.000(1) . . ?
F3R P1R F2R 90.0 4_565 . ?
F3R P1R F2R 90.0 3_655 . ?
F3R P1R F2R 90.000(1) 2_665 . ?
F2R P1R F2R 180.0 5_655 . ?
F2T P1T F4T 180.0 . . ?
F2T P1T F3T 90.2(3) . 2_665 ?
F4T P1T F3T 89.8(3) . 2_665 ?
F2T P1T F3T 90.2(3) . 4_565 ?
F4T P1T F3T 89.8(3) . 4_565 ?
F3T P1T F3T 89.999(4) 2_665 4_565 ?
F2T P1T F3T 90.2(3) . 3_655 ?
F4T P1T F3T 89.8(3) . 3_655 ?
F3T P1T F3T 90.000(4) 2_665 3_655 ?
F3T P1T F3T 179.7(6) 4_565 3_655 ?
F2T P1T F3T 90.2(3) . . ?
F4T P1T F3T 89.8(3) . . ?
F3T P1T F3T 179.7(6) 2_665 . ?
F3T P1T F3T 89.999(4) 4_565 . ?
F3T P1T F3T 90.000(3) 3_655 . ?
F5S P1S F2S 180.0 . . ?
F5S P1S F4S 90.2(3) . . ?
F2S P1S F4S 89.8(3) . . ?
F5S P1S F4S 90.2(3) . 6 ?
F2S P1S F4S 89.8(3) . 6 ?
F4S P1S F4S 179.7(6) . 6 ?
F5S P1S F3S 91.0(3) . . ?
F2S P1S F3S 89.0(3) . . ?
F4S P1S F3S 90.7(4) . . ?
F4S P1S F3S 89.3(4) 6 . ?
F5S P1S F3S 91.0(3) . 6 ?
F2S P1S F3S 89.0(3) . 6 ?
F4S P1S F3S 89.3(4) . 6 ?
F4S P1S F3S 90.7(4) 6 6 ?
F3S P1S F3S 178.1(7) . 6 ?

_refine_diff_density_max         1.432
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_3_1_BONA
_database_code_depnum_ccdc_archive 'CCDC 2173235'
loop_
_audit_author_name
_audit_author_address
'xavier Fontrodona'
;University of Girona
Spain
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-08-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '4(C40 H28 Cl N6 Ru), 4(F6 P), 7(C H2 Cl2)'
_chemical_formula_sum            'C167 H126 Cl18 F24 N24 P4 Ru4'
_chemical_formula_iupac          ?
_chemical_formula_weight         4091.17

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.550(9)
_cell_length_b                   16.801(7)
_cell_length_c                   16.104(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.032(19)
_cell_angle_gamma                90
_cell_volume                     4099.(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9529
_cell_measurement_theta_min      2.7506
_cell_measurement_theta_max      28.2874
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2054

_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              'Ceramic x-ray tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'

_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            175437
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             10165
_reflns_number_gt                9091
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1369
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+20.1523P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.734
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.73717(2) 0.44431(2) 0.85375(2) 0.01373(8) Uani d . . . 1 . .
Cl Cl1 0.76857(6) 0.58390(5) 0.86915(5) 0.02207(16) Uani d . . . 1 . .
N N1 0.70893(18) 0.43381(17) 0.97474(17) 0.0175(5) Uani d . . . 1 . .
N N2 0.69917(17) 0.32734(16) 0.85669(17) 0.0156(5) Uani d . . . 1 . .
N N3 0.68430(18) 0.26541(16) 0.80226(18) 0.0175(5) Uani d . . . 1 . .
N N4 0.61800(19) 0.47157(16) 0.77184(18) 0.0184(5) Uani d . . . 1 . .
N N5 0.77420(18) 0.45173(16) 0.74583(17) 0.0163(5) Uani d . . . 1 . .
N N6 0.86986(18) 0.41978(16) 0.89596(17) 0.0161(5) Uani d . . . 1 . .
C C1 0.7218(3) 0.4911(2) 1.0349(2) 0.0258(7) Uani d . . . 1 . .
H H1 0.73426 0.543701 1.019363 0.031 Uiso calc U . R 1 . .
C C2 0.7175(3) 0.4764(3) 1.1184(2) 0.0330(9) Uani d . . . 1 . .
H H2 0.726803 0.518401 1.159012 0.04 Uiso calc U . R 1 . .
C C3 0.6998(3) 0.4007(3) 1.1424(2) 0.0331(9) Uani d . . . 1 . .
H H3 0.697029 0.389635 1.199606 0.04 Uiso calc U . R 1 . .
C C4 0.6860(3) 0.3409(2) 1.0819(2) 0.0279(8) Uani d . . . 1 . .
H H4 0.673633 0.288174 1.096931 0.033 Uiso calc U . R 1 . .
C C5 0.6906(2) 0.3590(2) 0.9986(2) 0.0195(6) Uani d . . . 1 . .
C C6 0.6789(2) 0.30154(19) 0.9298(2) 0.0176(6) Uani d . . . 1 . .
C C7 0.6506(2) 0.2218(2) 0.9212(2) 0.0213(6) Uani d . . . 1 . .
H H7 0.632406 0.189482 0.962532 0.026 Uiso calc U . R 1 . .
C C8 0.6550(2) 0.2011(2) 0.8398(2) 0.0220(7) Uani d . . . 1 . .
H H8 0.640295 0.150567 0.814055 0.026 Uiso calc U . R 1 . .
C C9 0.6981(2) 0.27031(19) 0.7164(2) 0.0177(6) Uani d . . . 1 . .
H H9A 0.722924 0.219216 0.701952 0.021 Uiso calc U . R 1 . .
H H9B 0.742051 0.312498 0.714348 0.021 Uiso calc U . R 1 . .
C C10 0.6141(2) 0.28823(19) 0.6499(2) 0.0174(6) Uani d . . . 1 . .
C C11 0.6181(2) 0.29101(19) 0.5632(2) 0.0177(6) Uani d . . . 1 . .
C C12 0.6994(2) 0.2824(2) 0.5352(2) 0.0228(7) Uani d . . . 1 . .
H H12 0.75354 0.277787 0.576352 0.027 Uiso calc U . R 1 . .
C C13 0.6999(3) 0.2807(3) 0.4513(3) 0.0294(8) Uani d . . . 1 . .
H H13 0.754753 0.275996 0.43508 0.035 Uiso calc U . R 1 . .
C C14 0.6206(3) 0.2858(2) 0.3864(2) 0.0267(7) Uani d . . . 1 . .
C C15 0.6188(3) 0.2772(3) 0.3000(3) 0.0336(9) Uani d . . . 1 . .
H H15 0.672246 0.26727 0.282528 0.04 Uiso calc U . R 1 . .
C C16 0.5407(3) 0.2828(3) 0.2395(3) 0.0370(9) Uani d . . . 1 . .
H H16 0.540922 0.27611 0.180973 0.044 Uiso calc U . R 1 . .
C C17 0.4617(3) 0.2981(3) 0.2628(2) 0.0310(8) Uani d . . . 1 . .
H H17 0.408804 0.304075 0.220199 0.037 Uiso calc U . R 1 . .
C C18 0.4598(2) 0.3048(2) 0.3489(2) 0.0234(7) Uani d . . . 1 . .
C C19 0.3795(2) 0.3194(2) 0.3759(2) 0.0250(7) Uani d . . . 1 . .
H H19 0.326225 0.327024 0.334194 0.03 Uiso calc U . R 1 . .
C C20 0.3778(2) 0.3226(2) 0.4594(2) 0.0224(7) Uani d . . . 1 . .
H H20 0.323477 0.332075 0.475261 0.027 Uiso calc U . R 1 . .
C C21 0.4570(2) 0.31189(19) 0.5244(2) 0.0184(6) Uani d . . . 1 . .
C C22 0.4562(2) 0.31015(19) 0.6111(2) 0.0197(6) Uani d . . . 1 . .
H H22 0.402174 0.317635 0.628267 0.024 Uiso calc U . R 1 . .
C C23 0.5334(2) 0.2976(2) 0.6721(2) 0.0189(6) Uani d . . . 1 . .
H H23 0.531111 0.295398 0.730511 0.023 Uiso calc U . R 1 . .
C C24 0.5390(2) 0.30170(19) 0.5003(2) 0.0182(6) Uani d . . . 1 . .
C C25 0.5399(2) 0.2985(2) 0.4119(2) 0.0207(6) Uani d . . . 1 . .
C C26 0.5382(2) 0.4773(2) 0.7901(2) 0.0239(7) Uani d . . . 1 . .
H H26 0.533404 0.469744 0.847367 0.029 Uiso calc U . R 1 . .
C C27 0.4625(2) 0.4938(2) 0.7283(3) 0.0288(8) Uani d . . . 1 . .
H H27 0.406867 0.497421 0.743167 0.035 Uiso calc U . R 1 . .
C C28 0.4690(3) 0.5048(2) 0.6454(3) 0.0305(8) Uani d . . . 1 . .
H H28 0.41789 0.516205 0.602201 0.037 Uiso calc U . R 1 . .
C C29 0.5506(3) 0.4991(2) 0.6254(2) 0.0264(7) Uani d . . . 1 . .
H H29 0.555824 0.50637 0.568261 0.032 Uiso calc U . R 1 . .
C C30 0.6248(2) 0.48276(19) 0.6889(2) 0.0198(6) Uani d . . . 1 . .
C C31 0.7143(2) 0.47381(19) 0.6747(2) 0.0195(6) Uani d . . . 1 . .
C C32 0.7422(3) 0.4856(2) 0.5989(2) 0.0260(7) Uani d . . . 1 . .
H H32 0.701299 0.501194 0.548362 0.031 Uiso calc U . R 1 . .
C C33 0.8304(3) 0.4741(2) 0.5989(2) 0.0292(8) Uani d . . . 1 . .
H H33 0.849792 0.480782 0.547416 0.035 Uiso calc U . R 1 . .
C C34 0.8911(3) 0.4529(2) 0.6731(2) 0.0262(7) Uani d . . . 1 . .
H H34 0.951511 0.44506 0.672734 0.031 Uiso calc U . R 1 . .
C C35 0.8616(2) 0.44347(19) 0.7473(2) 0.0182(6) Uani d . . . 1 . .
C C36 0.9155(2) 0.4248(2) 0.8328(2) 0.0188(6) Uani d . . . 1 . .
C C37 1.0063(2) 0.4132(2) 0.8501(2) 0.0231(7) Uani d . . . 1 . .
H H37 1.037077 0.415988 0.805445 0.028 Uiso calc U . R 1 . .
C C38 1.0515(2) 0.3975(2) 0.9329(3) 0.0253(7) Uani d . . . 1 . .
H H38 1.113735 0.390285 0.945655 0.03 Uiso calc U . R 1 . .
C C39 1.0056(2) 0.3925(2) 0.9966(2) 0.0225(7) Uani d . . . 1 . .
H H39 1.03567 0.381943 1.053746 0.027 Uiso calc U . R 1 . .
C C40 0.9141(2) 0.40329(19) 0.9758(2) 0.0182(6) Uani d . . . 1 . .
H H40 0.882232 0.398806 1.019447 0.022 Uiso calc U . R 1 . .
P P1S 0.81058(6) 0.57282(6) 0.35537(6) 0.02202(18) Uani d . . . 1 . .
F F2S 0.86242(18) 0.55824(16) 0.28188(16) 0.0376(6) Uani d . . . 1 . .
F F3S 0.88800(18) 0.5284(2) 0.42070(18) 0.0505(8) Uani d . . . 1 . .
F F4S 0.75840(19) 0.58594(18) 0.42935(16) 0.0414(6) Uani d . . . 1 . .
F F5S 0.7324(2) 0.61501(19) 0.28862(19) 0.0480(7) Uani d . . . 1 . .
F F6S 0.8600(2) 0.65558(18) 0.3775(2) 0.0566(8) Uani d . . . 1 . .
F F7S 0.76085(18) 0.48947(16) 0.33284(19) 0.0412(6) Uani d . . . 1 . .
Cl Cl2R 0.47454(10) 0.40437(11) 1.00841(11) 0.0451(4) Uani d . P . 0.75 . .
Cl Cl3R 0.43927(10) 0.23363(9) 1.01918(9) 0.0395(3) Uani d . P . 0.75 . .
C C1R 0.3938(4) 0.3303(4) 0.9974(4) 0.0388(13) Uani d . P . 0.75 . .
H H1RA 0.357158 0.331533 0.93854 0.047 Uiso calc U P R 0.75 . .
H H1RB 0.354752 0.341743 1.036768 0.047 Uiso calc U P R 0.75 . .
Cl Cl2P 0.54450(8) 0.89495(7) 0.28272(8) 0.0412(2) Uani d . . . 1 . .
Cl Cl3P 0.63571(8) 0.76598(7) 0.21642(8) 0.0445(3) Uani d . . . 1 . .
C C1P 0.5842(3) 0.8597(3) 0.1949(3) 0.0383(9) Uani d . . . 1 . .
H H1PA 0.534408 0.855242 0.14448 0.046 Uiso calc U . R 1 . .
H H1PB 0.627045 0.898333 0.181228 0.046 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N5 . 1.954(3) ?
Ru1 N2 . 2.056(3) ?
Ru1 N6 . 2.063(3) ?
Ru1 N4 . 2.069(3) ?
Ru1 N1 . 2.099(3) ?
Ru1 Cl1 . 2.3969(12) ?
N1 C1 . 1.349(4) ?
N1 C5 . 1.364(4) ?
N2 N3 . 1.346(4) ?
N2 C6 . 1.358(4) ?
N3 C8 . 1.366(4) ?
N3 C9 . 1.449(4) ?
N4 C26 . 1.341(5) ?
N4 C30 . 1.376(4) ?
N5 C31 . 1.355(4) ?
N5 C35 . 1.360(4) ?
N6 C40 . 1.343(4) ?
N6 C36 . 1.367(4) ?
C1 C2 . 1.384(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.376(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.382(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.450(5) ?
C6 C7 . 1.407(5) ?
C7 C8 . 1.372(5) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
C9 C10 . 1.521(4) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C23 . 1.388(5) ?
C10 C11 . 1.414(5) ?
C11 C24 . 1.417(5) ?
C11 C12 . 1.442(5) ?
C12 C13 . 1.353(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.428(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.392(5) ?
C14 C25 . 1.422(5) ?
C15 C16 . 1.379(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.387(6) ?
C16 H16 . 0.95 ?
C17 C18 . 1.398(5) ?
C17 H17 . 0.95 ?
C18 C25 . 1.421(5) ?
C18 C19 . 1.433(5) ?
C19 C20 . 1.351(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.437(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.399(5) ?
C21 C24 . 1.424(5) ?
C22 C23 . 1.386(5) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C25 . 1.428(5) ?
C26 C27 . 1.387(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.375(6) ?
C27 H27 . 0.95 ?
C28 C29 . 1.380(6) ?
C28 H28 . 0.95 ?
C29 C30 . 1.386(5) ?
C29 H29 . 0.95 ?
C30 C31 . 1.469(5) ?
C31 C32 . 1.397(5) ?
C32 C33 . 1.386(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.391(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.383(5) ?
C34 H34 . 0.95 ?
C35 C36 . 1.475(5) ?
C36 C37 . 1.390(5) ?
C37 C38 . 1.386(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.379(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.398(5) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
P1S F6S . 1.589(3) ?
P1S F2S . 1.594(2) ?
P1S F3S . 1.595(3) ?
P1S F5S . 1.596(3) ?
P1S F4S . 1.601(2) ?
P1S F7S . 1.601(3) ?
Cl2R C1R . 1.749(7) ?
Cl3R C1R . 1.774(6) ?
C1R H1RA . 0.99 ?
C1R H1RB . 0.99 ?
Cl2P C1P . 1.769(5) ?
Cl3P C1P . 1.764(5) ?
C1P H1PA . 0.99 ?
C1P H1PB . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Ru1 N2 . . 103.02(11) ?
N5 Ru1 N6 . . 80.35(12) ?
N2 Ru1 N6 . . 94.17(11) ?
N5 Ru1 N4 . . 79.63(12) ?
N2 Ru1 N4 . . 90.31(11) ?
N6 Ru1 N4 . . 159.99(11) ?
N5 Ru1 N1 . . 174.96(11) ?
N2 Ru1 N1 . . 77.11(11) ?
N6 Ru1 N1 . . 94.61(11) ?
N4 Ru1 N1 . . 105.40(12) ?
N5 Ru1 Cl1 . . 86.31(8) ?
N2 Ru1 Cl1 . . 170.35(8) ?
N6 Ru1 Cl1 . . 89.78(8) ?
N4 Ru1 Cl1 . . 88.95(8) ?
N1 Ru1 Cl1 . . 93.82(8) ?
C1 N1 C5 . . 117.5(3) ?
C1 N1 Ru1 . . 125.4(2) ?
C5 N1 Ru1 . . 116.1(2) ?
N3 N2 C6 . . 106.2(3) ?
N3 N2 Ru1 . . 137.0(2) ?
C6 N2 Ru1 . . 116.7(2) ?
N2 N3 C8 . . 110.4(3) ?
N2 N3 C9 . . 122.5(3) ?
C8 N3 C9 . . 127.1(3) ?
C26 N4 C30 . . 118.7(3) ?
C26 N4 Ru1 . . 128.0(2) ?
C30 N4 Ru1 . . 113.3(2) ?
C31 N5 C35 . . 122.4(3) ?
C31 N5 Ru1 . . 119.1(2) ?
C35 N5 Ru1 . . 118.1(2) ?
C40 N6 C36 . . 119.0(3) ?
C40 N6 Ru1 . . 127.9(2) ?
C36 N6 Ru1 . . 113.0(2) ?
N1 C1 C2 . . 122.6(4) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 119.6(4) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C2 C3 C4 . . 118.9(4) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C3 C4 C5 . . 119.2(4) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 122.2(3) ?
N1 C5 C6 . . 113.3(3) ?
C4 C5 C6 . . 124.5(3) ?
N2 C6 C7 . . 110.3(3) ?
N2 C6 C5 . . 115.9(3) ?
C7 C6 C5 . . 133.8(3) ?
C8 C7 C6 . . 104.7(3) ?
C8 C7 H7 . . 127.7 ?
C6 C7 H7 . . 127.7 ?
N3 C8 C7 . . 108.4(3) ?
N3 C8 H8 . . 125.8 ?
C7 C8 H8 . . 125.8 ?
N3 C9 C10 . . 113.2(3) ?
N3 C9 H9A . . 108.9 ?
C10 C9 H9A . . 108.9 ?
N3 C9 H9B . . 108.9 ?
C10 C9 H9B . . 108.9 ?
H9A C9 H9B . . 107.8 ?
C23 C10 C11 . . 119.6(3) ?
C23 C10 C9 . . 121.6(3) ?
C11 C10 C9 . . 118.7(3) ?
C10 C11 C24 . . 119.1(3) ?
C10 C11 C12 . . 122.9(3) ?
C24 C11 C12 . . 118.1(3) ?
C13 C12 C11 . . 121.1(3) ?
C13 C12 H12 . . 119.4 ?
C11 C12 H12 . . 119.4 ?
C12 C13 C14 . . 122.1(3) ?
C12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C25 . . 118.9(4) ?
C15 C14 C13 . . 123.0(4) ?
C25 C14 C13 . . 118.0(3) ?
C16 C15 C14 . . 121.0(4) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C17 . . 121.0(4) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C16 C17 C18 . . 120.1(4) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C17 C18 C25 . . 119.4(4) ?
C17 C18 C19 . . 122.0(3) ?
C25 C18 C19 . . 118.6(3) ?
C20 C19 C18 . . 121.5(3) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C19 C20 C21 . . 121.0(3) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C24 . . 118.6(3) ?
C22 C21 C20 . . 122.1(3) ?
C24 C21 C20 . . 119.3(3) ?
C23 C22 C21 . . 120.6(3) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C10 . . 121.6(3) ?
C22 C23 H23 . . 119.2 ?
C10 C23 H23 . . 119.2 ?
C11 C24 C21 . . 120.4(3) ?
C11 C24 C25 . . 120.4(3) ?
C21 C24 C25 . . 119.1(3) ?
C18 C25 C14 . . 119.6(3) ?
C18 C25 C24 . . 120.3(3) ?
C14 C25 C24 . . 120.1(3) ?
N4 C26 C27 . . 122.3(4) ?
N4 C26 H26 . . 118.9 ?
C27 C26 H26 . . 118.9 ?
C28 C27 C26 . . 119.2(4) ?
C28 C27 H27 . . 120.4 ?
C26 C27 H27 . . 120.4 ?
C27 C28 C29 . . 119.3(3) ?
C27 C28 H28 . . 120.3 ?
C29 C28 H28 . . 120.3 ?
C28 C29 C30 . . 119.9(4) ?
C28 C29 H29 . . 120.1 ?
C30 C29 H29 . . 120.1 ?
N4 C30 C29 . . 120.7(3) ?
N4 C30 C31 . . 114.9(3) ?
C29 C30 C31 . . 124.5(3) ?
N5 C31 C32 . . 119.2(3) ?
N5 C31 C30 . . 113.0(3) ?
C32 C31 C30 . . 127.8(3) ?
C33 C32 C31 . . 118.8(3) ?
C33 C32 H32 . . 120.6 ?
C31 C32 H32 . . 120.6 ?
C32 C33 C34 . . 121.0(3) ?
C32 C33 H33 . . 119.5 ?
C34 C33 H33 . . 119.5 ?
C35 C34 C33 . . 118.6(4) ?
C35 C34 H34 . . 120.7 ?
C33 C34 H34 . . 120.7 ?
N5 C35 C34 . . 119.8(3) ?
N5 C35 C36 . . 113.2(3) ?
C34 C35 C36 . . 127.0(3) ?
N6 C36 C37 . . 121.1(3) ?
N6 C36 C35 . . 115.2(3) ?
C37 C36 C35 . . 123.7(3) ?
C38 C37 C36 . . 119.4(3) ?
C38 C37 H37 . . 120.3 ?
C36 C37 H37 . . 120.3 ?
C39 C38 C37 . . 119.5(3) ?
C39 C38 H38 . . 120.3 ?
C37 C38 H38 . . 120.3 ?
C38 C39 C40 . . 118.9(3) ?
C38 C39 H39 . . 120.5 ?
C40 C39 H39 . . 120.5 ?
N6 C40 C39 . . 122.0(3) ?
N6 C40 H40 . . 119.0 ?
C39 C40 H40 . . 119.0 ?
F6S P1S F2S . . 90.06(16) ?
F6S P1S F3S . . 90.4(2) ?
F2S P1S F3S . . 89.14(16) ?
F6S P1S F5S . . 91.06(19) ?
F2S P1S F5S . . 90.25(16) ?
F3S P1S F5S . . 178.40(19) ?
F6S P1S F4S . . 90.76(16) ?
F2S P1S F4S . . 179.08(16) ?
F3S P1S F4S . . 90.43(16) ?
F5S P1S F4S . . 90.16(16) ?
F6S P1S F7S . . 179.84(18) ?
F2S P1S F7S . . 89.80(15) ?
F3S P1S F7S . . 89.66(18) ?
F5S P1S F7S . . 88.86(17) ?
F4S P1S F7S . . 89.38(15) ?
Cl2R C1R Cl3R . . 112.7(3) ?
Cl2R C1R H1RA . . 109.0 ?
Cl3R C1R H1RA . . 109.0 ?
Cl2R C1R H1RB . . 109.0 ?
Cl3R C1R H1RB . . 109.0 ?
H1RA C1R H1RB . . 107.8 ?
Cl3P C1P Cl2P . . 111.5(3) ?
Cl3P C1P H1PA . . 109.3 ?
Cl2P C1P H1PA . . 109.3 ?
Cl3P C1P H1PB . . 109.3 ?
Cl2P C1P H1PB . . 109.3 ?
H1PA C1P H1PB . . 108.0 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N2 N3 C8 . . . . 0.0(4) ?
Ru1 N2 N3 C8 . . . . -176.8(2) ?
C6 N2 N3 C9 . . . . 179.6(3) ?
Ru1 N2 N3 C9 . . . . 2.8(5) ?
C5 N1 C1 C2 . . . . 0.4(5) ?
Ru1 N1 C1 C2 . . . . -167.7(3) ?
N1 C1 C2 C3 . . . . 0.2(6) ?
C1 C2 C3 C4 . . . . -0.4(7) ?
C2 C3 C4 C5 . . . . 0.0(6) ?
C1 N1 C5 C4 . . . . -0.8(5) ?
Ru1 N1 C5 C4 . . . . 168.5(3) ?
C1 N1 C5 C6 . . . . -179.3(3) ?
Ru1 N1 C5 C6 . . . . -10.1(4) ?
C3 C4 C5 N1 . . . . 0.6(6) ?
C3 C4 C5 C6 . . . . 178.9(4) ?
N3 N2 C6 C7 . . . . -0.1(4) ?
Ru1 N2 C6 C7 . . . . 177.5(2) ?
N3 N2 C6 C5 . . . . 179.6(3) ?
Ru1 N2 C6 C5 . . . . -2.8(4) ?
N1 C5 C6 N2 . . . . 8.4(4) ?
C4 C5 C6 N2 . . . . -170.1(3) ?
N1 C5 C6 C7 . . . . -171.9(4) ?
C4 C5 C6 C7 . . . . 9.6(6) ?
N2 C6 C7 C8 . . . . 0.1(4) ?
C5 C6 C7 C8 . . . . -179.5(4) ?
N2 N3 C8 C7 . . . . 0.1(4) ?
C9 N3 C8 C7 . . . . -179.5(3) ?
C6 C7 C8 N3 . . . . -0.1(4) ?
N2 N3 C9 C10 . . . . -96.5(3) ?
C8 N3 C9 C10 . . . . 83.1(4) ?
N3 C9 C10 C23 . . . . -0.7(4) ?
N3 C9 C10 C11 . . . . -177.2(3) ?
C23 C10 C11 C24 . . . . -1.3(5) ?
C9 C10 C11 C24 . . . . 175.3(3) ?
C23 C10 C11 C12 . . . . 179.5(3) ?
C9 C10 C11 C12 . . . . -3.9(5) ?
C10 C11 C12 C13 . . . . 176.1(4) ?
C24 C11 C12 C13 . . . . -3.1(5) ?
C11 C12 C13 C14 . . . . -1.2(6) ?
C12 C13 C14 C15 . . . . -174.2(4) ?
C12 C13 C14 C25 . . . . 4.4(6) ?
C25 C14 C15 C16 . . . . 1.7(6) ?
C13 C14 C15 C16 . . . . -179.8(4) ?
C14 C15 C16 C17 . . . . 0.7(7) ?
C15 C16 C17 C18 . . . . -2.7(7) ?
C16 C17 C18 C25 . . . . 2.2(6) ?
C16 C17 C18 C19 . . . . -179.1(4) ?
C17 C18 C19 C20 . . . . 177.3(4) ?
C25 C18 C19 C20 . . . . -3.9(5) ?
C18 C19 C20 C21 . . . . 0.4(5) ?
C19 C20 C21 C22 . . . . -176.1(3) ?
C19 C20 C21 C24 . . . . 3.1(5) ?
C24 C21 C22 C23 . . . . -0.9(5) ?
C20 C21 C22 C23 . . . . 178.3(3) ?
C21 C22 C23 C10 . . . . 1.5(5) ?
C11 C10 C23 C22 . . . . -0.3(5) ?
C9 C10 C23 C22 . . . . -176.9(3) ?
C10 C11 C24 C21 . . . . 1.9(5) ?
C12 C11 C24 C21 . . . . -178.9(3) ?
C10 C11 C24 C25 . . . . -175.1(3) ?
C12 C11 C24 C25 . . . . 4.2(5) ?
C22 C21 C24 C11 . . . . -0.8(5) ?
C20 C21 C24 C11 . . . . -180.0(3) ?
C22 C21 C24 C25 . . . . 176.2(3) ?
C20 C21 C24 C25 . . . . -3.0(5) ?
C17 C18 C25 C14 . . . . 0.2(5) ?
C19 C18 C25 C14 . . . . -178.6(3) ?
C17 C18 C25 C24 . . . . -177.3(3) ?
C19 C18 C25 C24 . . . . 3.9(5) ?
C15 C14 C25 C18 . . . . -2.1(5) ?
C13 C14 C25 C18 . . . . 179.3(3) ?
C15 C14 C25 C24 . . . . 175.4(4) ?
C13 C14 C25 C24 . . . . -3.2(5) ?
C11 C24 C25 C18 . . . . 176.5(3) ?
C21 C24 C25 C18 . . . . -0.5(5) ?
C11 C24 C25 C14 . . . . -1.0(5) ?
C21 C24 C25 C14 . . . . -178.0(3) ?
C30 N4 C26 C27 . . . . 0.2(5) ?
Ru1 N4 C26 C27 . . . . -178.0(3) ?
N4 C26 C27 C28 . . . . 0.0(6) ?
C26 C27 C28 C29 . . . . 0.1(6) ?
C27 C28 C29 C30 . . . . -0.3(5) ?
C26 N4 C30 C29 . . . . -0.4(5) ?
Ru1 N4 C30 C29 . . . . 178.1(3) ?
C26 N4 C30 C31 . . . . -178.8(3) ?
Ru1 N4 C30 C31 . . . . -0.3(3) ?
C28 C29 C30 N4 . . . . 0.5(5) ?
C28 C29 C30 C31 . . . . 178.7(3) ?
C35 N5 C31 C32 . . . . 2.6(5) ?
Ru1 N5 C31 C32 . . . . 174.7(2) ?
C35 N5 C31 C30 . . . . -177.1(3) ?
Ru1 N5 C31 C30 . . . . -5.0(4) ?
N4 C30 C31 N5 . . . . 3.3(4) ?
C29 C30 C31 N5 . . . . -175.0(3) ?
N4 C30 C31 C32 . . . . -176.4(3) ?
C29 C30 C31 C32 . . . . 5.2(6) ?
N5 C31 C32 C33 . . . . 0.1(5) ?
C30 C31 C32 C33 . . . . 179.9(3) ?
C31 C32 C33 C34 . . . . -1.4(6) ?
C32 C33 C34 C35 . . . . 0.0(6) ?
C31 N5 C35 C34 . . . . -4.1(5) ?
Ru1 N5 C35 C34 . . . . -176.3(3) ?
C31 N5 C35 C36 . . . . 175.8(3) ?
Ru1 N5 C35 C36 . . . . 3.6(4) ?
C33 C34 C35 N5 . . . . 2.7(5) ?
C33 C34 C35 C36 . . . . -177.1(3) ?
C40 N6 C36 C37 . . . . -0.1(5) ?
Ru1 N6 C36 C37 . . . . 177.5(3) ?
C40 N6 C36 C35 . . . . -179.7(3) ?
Ru1 N6 C36 C35 . . . . -2.1(3) ?
N5 C35 C36 N6 . . . . -0.8(4) ?
C34 C35 C36 N6 . . . . 179.1(3) ?
N5 C35 C36 C37 . . . . 179.6(3) ?
C34 C35 C36 C37 . . . . -0.5(6) ?
N6 C36 C37 C38 . . . . -1.0(5) ?
C35 C36 C37 C38 . . . . 178.6(3) ?
C36 C37 C38 C39 . . . . 0.9(5) ?
C37 C38 C39 C40 . . . . 0.1(5) ?
C36 N6 C40 C39 . . . . 1.2(5) ?
Ru1 N6 C40 C39 . . . . -176.0(2) ?
C38 C39 C40 N6 . . . . -1.2(5) ?

