# Supplementary Information (SI) for ChemComm.
# 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_RS_124_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2346559'
loop_
_audit_author_name
_audit_author_address
'SMRUTI REKHA ROUT'
;INSTITUTION OF CHEMICAL TECHNOLOGY
India
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 B N4 O2,Br'
_chemical_formula_sum            'C22 H34 B Br N4 O2'
_chemical_formula_weight         477.25

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.5419(6)
_cell_length_b                   12.0415(9)
_cell_length_c                   13.3740(11)
_cell_angle_alpha                68.584(2)
_cell_angle_beta                 76.132(2)
_cell_angle_gamma                76.223(2)
_cell_volume                     1225.92(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3921
_cell_measurement_theta_min      0.671
_cell_measurement_theta_max      0.712

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 quest photon detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21580
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4960
_reflns_number_gt                3921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4707P] 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         5033
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.81661(3) 0.77906(3) 0.02335(3) 0.05907(14) Uani 1 1 d . . . . .
N2 N 0.4721(3) 0.52314(19) 0.15650(17) 0.0444(5) Uani 1 1 d . . . . .
N3 N 0.3078(2) 0.70967(19) 0.13479(17) 0.0443(5) Uani 1 1 d . . . . .
N4 N 0.3645(3) 0.87126(19) 0.14355(18) 0.0475(5) Uani 1 1 d . . . . .
N1 N 0.6518(3) 0.3437(2) 0.1826(3) 0.0654(7) Uani 1 1 d . . . . .
O2 O 0.6296(3) 0.8553(2) 0.3972(3) 0.0882(8) Uani 1 1 d . . . . .
O1 O 0.5214(3) 0.6885(2) 0.4490(3) 0.0907(8) Uani 1 1 d . . . . .
C10 C 0.3291(3) 0.5879(2) 0.1332(2) 0.0439(5) Uani 1 1 d . . . . .
C6 C 0.5073(3) 0.4099(2) 0.1524(2) 0.0479(6) Uani 1 1 d . . . . .
C13 C 0.4205(3) 0.7554(2) 0.1543(2) 0.0463(6) Uani 1 1 d . . . . .
H13 H 0.521649 0.713204 0.172515 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1750(4) 0.8011(3) 0.1100(3) 0.0564(7) Uani 1 1 d . . . . .
H11 H 0.079221 0.794528 0.092698 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4485(4) 0.9534(2) 0.1622(2) 0.0532(6) Uani 1 1 d . . . . .
H14A H 0.456612 1.024510 0.097795 0.064 Uiso 1 1 calc R U . . .
H14B H 0.558604 0.913215 0.173696 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2089(3) 0.5506(3) 0.1068(2) 0.0549(7) Uani 1 1 d . . . . .
H9 H 0.108609 0.599360 0.094035 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2110(4) 0.9004(3) 0.1159(3) 0.0582(7) Uani 1 1 d . . . . .
H12 H 0.144355 0.975750 0.103425 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3602(4) 0.9920(3) 0.2593(3) 0.0599(7) Uani 1 1 d . . . . .
H00A H 0.253899 1.038536 0.244481 0.072 Uiso 1 1 calc R U . . .
H00B H 0.421549 1.044720 0.268745 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2489(4) 0.4344(3) 0.1007(3) 0.0579(7) Uani 1 1 d . . . . .
H8 H 0.174125 0.403888 0.081776 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7153(5) 0.2234(3) 0.1746(3) 0.0760(10) Uani 1 1 d . . . . .
H3A H 0.798536 0.228646 0.110160 0.091 Uiso 1 1 calc R U . . .
H3B H 0.627660 0.189658 0.167509 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3952(4) 0.3641(3) 0.1219(2) 0.0542(7) Uani 1 1 d . . . . .
H7 H 0.420953 0.286801 0.116341 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3365(4) 0.8870(3) 0.3653(3) 0.0670(8) Uani 1 1 d . . . . .
H15A H 0.274098 0.834963 0.355915 0.080 Uiso 1 1 calc R U . . .
H15B H 0.272289 0.919041 0.422119 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7764(4) 0.3990(3) 0.1957(4) 0.0735(10) Uani 1 1 d . . . . .
H4A H 0.728248 0.478533 0.201185 0.088 Uiso 1 1 calc R U . . .
H4B H 0.862169 0.408854 0.132216 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6926(5) 0.6458(3) 0.4603(3) 0.0747(9) Uani 1 1 d . . . . .
B1 B 0.4997(4) 0.8082(3) 0.4043(3) 0.0561(8) Uani 1 1 d . . . . .
C17 C 0.7441(4) 0.7592(4) 0.4585(3) 0.0768(10) Uani 1 1 d . . . . .
C5 C 0.8491(5) 0.3216(4) 0.2968(3) 0.0816(10) Uani 1 1 d . . . . .
H5A H 0.935903 0.357385 0.302104 0.098 Uiso 1 1 calc R U . . .
H5B H 0.765595 0.317942 0.360953 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7872(5) 0.1418(3) 0.2738(4) 0.0920(13) Uani 1 1 d . . . . .
H2A H 0.835119 0.063742 0.264879 0.110 Uiso 1 1 calc R U . . .
H2B H 0.701270 0.129440 0.337107 0.110 Uiso 1 1 calc R U . . .
C1 C 0.9165(5) 0.1953(4) 0.2918(4) 0.0893(12) Uani 1 1 d . . . . .
H1A H 1.008992 0.198131 0.232944 0.107 Uiso 1 1 calc R U . . .
H1B H 0.954524 0.144451 0.359498 0.107 Uiso 1 1 calc R U . . .
C19 C 0.7048(8) 0.5399(5) 0.5630(5) 0.127(2) Uani 1 1 d . . . . .
H19A H 0.620057 0.555485 0.620270 0.190 Uiso 1 1 calc R U . . .
H19B H 0.809626 0.527681 0.583287 0.190 Uiso 1 1 calc R U . . .
H19C H 0.692663 0.468682 0.551025 0.190 Uiso 1 1 calc R U . . .
C21 C 0.7084(8) 0.7690(6) 0.5748(5) 0.131(2) Uani 1 1 d . . . . .
H21A H 0.716250 0.849096 0.569911 0.197 Uiso 1 1 calc R U . . .
H21B H 0.786750 0.711216 0.616946 0.197 Uiso 1 1 calc R U . . .
H21C H 0.600267 0.752669 0.609488 0.197 Uiso 1 1 calc R U . . .
C20 C 0.9152(5) 0.7796(5) 0.4018(6) 0.139(3) Uani 1 1 d . . . . .
H20A H 0.930095 0.779716 0.328324 0.209 Uiso 1 1 calc R U . . .
H20B H 0.992856 0.716016 0.439993 0.209 Uiso 1 1 calc R U . . .
H20C H 0.931667 0.856064 0.401079 0.209 Uiso 1 1 calc R U . . .
C18 C 0.7781(8) 0.6088(6) 0.3608(5) 0.142(3) Uani 1 1 d . . . . .
H18A H 0.718259 0.556047 0.351665 0.213 Uiso 1 1 calc R U . . .
H18B H 0.886999 0.567482 0.370716 0.213 Uiso 1 1 calc R U . . .
H18C H 0.782879 0.679662 0.297300 0.213 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C10 1.322(3) . ?
N2 C6 1.343(3) . ?
N3 C13 1.333(3) . ?
N3 C11 1.388(3) . ?
N3 C10 1.441(3) . ?
N4 C13 1.328(3) . ?
N4 C12 1.377(3) . ?
N4 C14 1.469(3) . ?
N1 C6 1.363(4) . ?
N1 C3 1.454(4) . ?
N1 C4 1.456(4) . ?
O2 B1 1.331(4) . ?
O2 C17 1.456(4) . ?
O1 B1 1.329(4) . ?
O1 C16 1.455(4) . ?
C10 C9 1.376(4) . ?
C6 C7 1.411(4) . ?
C11 C12 1.336(4) . ?
C14 C22 1.509(4) . ?
C9 C8 1.386(4) . ?
C22 C15 1.525(5) . ?
C8 C7 1.359(4) . ?
C3 C2 1.501(6) . ?
C15 B1 1.572(5) . ?
C4 C5 1.513(5) . ?
C16 C19 1.500(6) . ?
C16 C18 1.521(6) . ?
C16 C17 1.522(6) . ?
C17 C20 1.509(6) . ?
C17 C21 1.555(6) . ?
C5 C1 1.512(5) . ?
C2 C1 1.508(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
C10 N2 C6 117.8(2) . . ?
C13 N3 C11 108.2(2) . . ?
C13 N3 C10 124.5(2) . . ?
C11 N3 C10 127.2(2) . . ?
C13 N4 C12 108.3(2) . . ?
C13 N4 C14 126.0(2) . . ?
C12 N4 C14 125.6(2) . . ?
C6 N1 C3 123.4(3) . . ?
C6 N1 C4 121.9(2) . . ?
C3 N1 C4 112.5(3) . . ?
B1 O2 C17 107.5(3) . . ?
B1 O1 C16 108.1(3) . . ?
N2 C10 C9 126.6(2) . . ?
N2 C10 N3 113.0(2) . . ?
C9 C10 N3 120.3(2) . . ?
N2 C6 N1 116.1(2) . . ?
N2 C6 C7 120.3(2) . . ?
N1 C6 C7 123.6(3) . . ?
N4 C13 N3 108.7(2) . . ?
C12 C11 N3 106.9(2) . . ?
N4 C14 C22 112.1(2) . . ?
C10 C9 C8 114.7(3) . . ?
C11 C12 N4 107.9(2) . . ?
C14 C22 C15 113.9(3) . . ?
C7 C8 C9 121.4(3) . . ?
N1 C3 C2 110.6(3) . . ?
C8 C7 C6 119.1(3) . . ?
C22 C15 B1 114.6(3) . . ?
N1 C4 C5 110.7(3) . . ?
O1 C16 C19 109.2(4) . . ?
O1 C16 C18 106.7(4) . . ?
C19 C16 C18 110.9(4) . . ?
O1 C16 C17 101.6(3) . . ?
C19 C16 C17 115.7(4) . . ?
C18 C16 C17 112.0(4) . . ?
O1 B1 O2 113.2(3) . . ?
O1 B1 C15 123.6(3) . . ?
O2 B1 C15 123.2(3) . . ?
O2 C17 C20 108.1(3) . . ?
O2 C17 C16 102.3(3) . . ?
C20 C17 C16 116.6(4) . . ?
O2 C17 C21 106.3(4) . . ?
C20 C17 C21 111.6(4) . . ?
C16 C17 C21 110.9(4) . . ?
C1 C5 C4 110.0(3) . . ?
C3 C2 C1 111.1(3) . . ?
C2 C1 C5 110.7(3) . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_10jane_0ma
_database_code_depnum_ccdc_archive 'CCDC 2349798'
loop_
_audit_author_name
_audit_author_address
'SMRUTI REKHA ROUT'
;INSTITUTION OF CHEMICAL TECHNOLOGY
India
;
_audit_update_record             
;
2024-04-20 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H47 B Cl N4 O2 Ru, 1(F6 P)'
_chemical_formula_sum            'C32 H47 B Cl F6 N4 O2 P Ru'
_chemical_formula_weight         812.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2664(10)
_cell_length_b                   13.8510(7)
_cell_length_c                   14.4079(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.422(2)
_cell_angle_gamma                90
_cell_volume                     3645.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9233.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66172
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6709
_reflns_number_total             7465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+9.2588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F1 \\sim P1A-F2A
 with sigma of 0.02
 P1-F6 \\sim P1A-F3A
 with sigma of 0.02
 P1-F4 \\sim P1A-F4A
 with sigma of 0.02
 P1-F2 \\sim P1A-F5A
 with sigma of 0.02
 P1-F3 \\sim P1A-F1A
 with sigma of 0.02
 F1-F6 \\sim F2A-F3A
 with sigma of 0.04
 F1-F4 \\sim F2A-F4A
 with sigma of 0.04
 F1-F2 \\sim F2A-F5A
 with sigma of 0.04
 F1-F3 \\sim F2A-F1A
 with sigma of 0.04
 F6-F4 \\sim F3A-F4A
 with sigma of 0.04
 F6-F2 \\sim F3A-F5A
 with sigma of 0.04
 F6-F3 \\sim F3A-F1A
 with sigma of 0.04
 F4-F2 \\sim F4A-F5A
 with sigma of 0.04
 F4-F3 \\sim F4A-F1A
 with sigma of 0.04
 F2-F3 \\sim F5A-F1A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 P1, P1A, F1, F1A, F2, F2A, F3, F3A, F4, F4A, F5, F5A, F6, F6A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
4. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C14(H14A,
 H14B), C15(H15A,H15B), C22(H22A,H22B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C27(H27), C28(H28), C30(H30),
 C31(H31)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23074(2) -0.01330(2) 0.13591(2) 0.01912(8) Uani 1 1 d . . . . .
Cl1 Cl 0.33407(4) 0.04875(5) 0.22011(5) 0.02601(16) Uani 1 1 d . . . . .
O1 O 0.38662(15) 0.02552(19) 0.57657(18) 0.0391(6) Uani 1 1 d . . . . .
O2 O 0.37024(13) -0.13547(18) 0.60234(16) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.22737(14) 0.19955(19) 0.02382(18) 0.0261(6) Uani 1 1 d . . . . .
N2 N 0.17413(14) 0.12259(18) 0.15215(17) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.13270(15) 0.0453(2) 0.28214(18) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.18087(15) -0.0864(2) 0.33187(18) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.3355(2) 0.2630(3) -0.1081(3) 0.0417(9) Uani 1 1 d . . . . .
H1A H 0.370464 0.244174 -0.155049 0.050 Uiso 1 1 calc R U . . .
H1B H 0.336249 0.332883 -0.103282 0.050 Uiso 1 1 calc R U . . .
C2 C 0.2590(2) 0.2299(3) -0.1374(3) 0.0404(9) Uani 1 1 d . . . . .
H2A H 0.244178 0.263252 -0.193673 0.048 Uiso 1 1 calc R U . . .
H2B H 0.259549 0.161138 -0.150237 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2047(2) 0.2510(3) -0.0609(2) 0.0377(8) Uani 1 1 d . . . . .
H3A H 0.203077 0.319890 -0.049066 0.045 Uiso 1 1 calc R U . . .
H3B H 0.156186 0.230085 -0.079831 0.045 Uiso 1 1 calc R U . . .
C4 C 0.29931(19) 0.2350(3) 0.0572(2) 0.0342(8) Uani 1 1 d . . . . .
H4A H 0.312769 0.201396 0.113888 0.041 Uiso 1 1 calc R U . . .
H4B H 0.295859 0.303374 0.071283 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3579(2) 0.2191(3) -0.0151(3) 0.0386(8) Uani 1 1 d . . . . .
H5A H 0.366141 0.150405 -0.022753 0.046 Uiso 1 1 calc R U . . .
H5B H 0.403377 0.248195 0.005939 0.046 Uiso 1 1 calc R U . . .
C6 C 0.17542(17) 0.2004(2) 0.0955(2) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.1284(2) 0.2782(2) 0.1092(2) 0.0333(7) Uani 1 1 d . . . . .
H7 H 0.129972 0.330900 0.069284 0.040 Uiso 1 1 calc R U . . .
C8 C 0.0795(2) 0.2776(3) 0.1815(3) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.047513 0.328966 0.190034 0.043 Uiso 1 1 calc R U . . .
C9 C 0.07866(19) 0.1996(3) 0.2410(2) 0.0323(7) Uani 1 1 d . . . . .
H9 H 0.046460 0.197032 0.290634 0.039 Uiso 1 1 calc R U . . .
C10 C 0.12701(17) 0.1261(2) 0.2243(2) 0.0256(6) Uani 1 1 d . . . . .
C11 C 0.09909(19) 0.0260(3) 0.3668(2) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.063258 0.062675 0.395796 0.038 Uiso 1 1 calc R U . . .
C12 C 0.12909(19) -0.0560(3) 0.3973(2) 0.0344(8) Uani 1 1 d . . . . .
H12 H 0.117709 -0.087519 0.452380 0.041 Uiso 1 1 calc R U . . .
C13 C 0.18214(17) -0.0243(2) 0.2608(2) 0.0239(6) Uani 1 1 d . . . . .
C14 C 0.2312(2) -0.1676(2) 0.3449(2) 0.0341(8) Uani 1 1 d . . . . .
H14A H 0.267053 -0.167586 0.295560 0.041 Uiso 1 1 calc R U . . .
H14B H 0.204069 -0.227720 0.341375 0.041 Uiso 1 1 calc R U . . .
C15 C 0.30859(19) -0.0647(3) 0.4552(2) 0.0327(7) Uani 1 1 d . . . . .
H15A H 0.271717 -0.014302 0.456549 0.039 Uiso 1 1 calc R U . . .
H15B H 0.340356 -0.051605 0.403034 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4183(2) 0.0078(3) 0.6672(3) 0.0418(9) Uani 1 1 d . . . . .
C17 C 0.4222(2) -0.1035(3) 0.6726(3) 0.0450(10) Uani 1 1 d . . . . .
C18 C 0.3589(3) 0.0463(4) 0.7357(3) 0.0639(13) Uani 1 1 d . . . . .
H18A H 0.347614 0.112305 0.721014 0.096 Uiso 1 1 calc R U . . .
H18B H 0.377190 0.042445 0.798247 0.096 Uiso 1 1 calc R U . . .
H18C H 0.315330 0.007879 0.729963 0.096 Uiso 1 1 calc R U . . .
C19 C 0.4868(3) 0.0639(4) 0.6791(4) 0.0738(16) Uani 1 1 d . . . . .
H19A H 0.520641 0.046602 0.631277 0.111 Uiso 1 1 calc R U . . .
H19B H 0.508074 0.049904 0.738746 0.111 Uiso 1 1 calc R U . . .
H19C H 0.476025 0.131639 0.675092 0.111 Uiso 1 1 calc R U . . .
C20 C 0.4977(3) -0.1379(4) 0.6357(4) 0.0797(19) Uani 1 1 d . . . . .
H20A H 0.534576 -0.127668 0.682601 0.119 Uiso 1 1 calc R U . . .
H20B H 0.510010 -0.101845 0.581116 0.119 Uiso 1 1 calc R U . . .
H20C H 0.495247 -0.205360 0.620797 0.119 Uiso 1 1 calc R U . . .
C21 C 0.4051(4) -0.1502(4) 0.7625(4) 0.0827(19) Uani 1 1 d . . . . .
H21A H 0.354792 -0.138713 0.777589 0.124 Uiso 1 1 calc R U . . .
H21B H 0.436054 -0.123729 0.810250 0.124 Uiso 1 1 calc R U . . .
H21C H 0.413543 -0.218453 0.757772 0.124 Uiso 1 1 calc R U . . .
C22 C 0.2705(2) -0.1612(3) 0.4386(2) 0.0345(8) Uani 1 1 d . . . . .
H22A H 0.235118 -0.171665 0.487506 0.041 Uiso 1 1 calc R U . . .
H22B H 0.306540 -0.212425 0.442495 0.041 Uiso 1 1 calc R U . . .
C23 C 0.0427(3) -0.1565(5) -0.0330(3) 0.0673(15) Uani 1 1 d . . . . .
H23A H 0.064924 -0.137841 -0.090437 0.101 Uiso 1 1 calc R U . . .
H23B H -0.009593 -0.151707 -0.038820 0.101 Uiso 1 1 calc R U . . .
H23C H 0.055935 -0.221876 -0.018532 0.101 Uiso 1 1 calc R U . . .
C24 C 0.06920(19) -0.0900(3) 0.0443(3) 0.0378(8) Uani 1 1 d . . . . .
H24 H 0.054223 -0.024249 0.027802 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0327(2) -0.1151(3) 0.1339(3) 0.0448(10) Uani 1 1 d . . . . .
H25A H 0.044465 -0.180401 0.150598 0.067 Uiso 1 1 calc R U . . .
H25B H -0.019401 -0.108757 0.126773 0.067 Uiso 1 1 calc R U . . .
H25C H 0.049555 -0.072172 0.181819 0.067 Uiso 1 1 calc R U . . .
C26 C 0.15228(17) -0.0920(2) 0.0464(2) 0.0251(6) Uani 1 1 d . . . . .
C27 C 0.19273(19) -0.0265(2) -0.0086(2) 0.0289(7) Uani 1 1 d . . . . .
H27 H 0.167463 0.019568 -0.043144 0.035 Uiso 1 1 calc R U . . .
C28 C 0.26922(19) -0.0284(2) -0.0129(2) 0.0301(7) Uani 1 1 d . . . . .
H28 H 0.293627 0.013781 -0.052277 0.036 Uiso 1 1 calc R U . . .
C29 C 0.30936(18) -0.0941(2) 0.0422(2) 0.0294(7) Uani 1 1 d . . . . .
C30 C 0.27071(18) -0.1581(2) 0.1009(2) 0.0256(6) Uani 1 1 d . . . . .
H30 H 0.296343 -0.201120 0.138577 0.031 Uiso 1 1 calc R U . . .
C31 C 0.19297(18) -0.1569(2) 0.1023(2) 0.0245(6) Uani 1 1 d . . . . .
H31 H 0.168311 -0.199665 0.140833 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3918(2) -0.0950(3) 0.0427(3) 0.0448(9) Uani 1 1 d . . . . .
H32A H 0.409606 -0.038546 0.011484 0.067 Uiso 1 1 calc R U . . .
H32B H 0.408901 -0.151724 0.011388 0.067 Uiso 1 1 calc R U . . .
H32C H 0.409450 -0.095217 0.105667 0.067 Uiso 1 1 calc R U . . .
B1 B 0.3552(2) -0.0584(3) 0.5467(3) 0.0310(8) Uani 1 1 d . . . . .
P1 P 0.1284(4) 0.5777(4) 0.1919(5) 0.0325(10) Uani 0.513(6) 1 d D . P A 1
P1A P 0.1238(5) 0.5630(5) 0.1847(6) 0.0370(11) Uani 0.487(6) 1 d D . P A 2
F1 F 0.0778(4) 0.6407(7) 0.1202(6) 0.0674(19) Uani 0.513(6) 1 d D . P A 1
F1A F 0.1040(5) 0.6411(6) 0.1053(5) 0.068(2) Uani 0.487(6) 1 d D . P A 2
F2 F 0.1062(4) 0.6685(4) 0.2528(4) 0.0635(15) Uani 0.513(6) 1 d D . P A 1
F2A F 0.0523(5) 0.5702(8) 0.2435(6) 0.090(2) Uani 0.487(6) 1 d D . P A 2
F3 F 0.2016(3) 0.6306(4) 0.1658(7) 0.095(3) Uani 0.513(6) 1 d D . P A 1
F3A F 0.1514(4) 0.4794(5) 0.2486(5) 0.0717(18) Uani 0.487(6) 1 d D . P A 2
F4 F 0.1665(4) 0.5260(6) 0.2756(5) 0.0748(19) Uani 0.513(6) 1 d D . P A 1
F4A F 0.1903(3) 0.5569(10) 0.1205(4) 0.104(3) Uani 0.487(6) 1 d D . P A 2
F5 F 0.1551(6) 0.4948(4) 0.1265(5) 0.098(3) Uani 0.513(6) 1 d . . P A 1
F5A F 0.1639(6) 0.6369(5) 0.2486(5) 0.101(3) Uani 0.487(6) 1 d D . P A 2
F6 F 0.0549(4) 0.5283(5) 0.2205(8) 0.089(3) Uani 0.513(6) 1 d D . P A 1
F6A F 0.0817(3) 0.4913(3) 0.1176(4) 0.0550(16) Uani 0.487(6) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3956(7) . ?
Ru1 N2 2.161(3) . ?
Ru1 C13 2.018(3) . ?
Ru1 C26 2.208(3) . ?
Ru1 C27 2.197(3) . ?
Ru1 C28 2.271(3) . ?
Ru1 C29 2.272(3) . ?
Ru1 C30 2.195(3) . ?
Ru1 C31 2.159(3) . ?
O1 C16 1.446(5) . ?
O1 B1 1.365(5) . ?
O2 C17 1.452(4) . ?
O2 B1 1.362(5) . ?
N1 C3 1.470(4) . ?
N1 C4 1.480(4) . ?
N1 C6 1.408(4) . ?
N2 C6 1.352(4) . ?
N2 C10 1.356(4) . ?
N3 C10 1.399(4) . ?
N3 C11 1.395(4) . ?
N3 C13 1.357(4) . ?
N4 C12 1.405(4) . ?
N4 C13 1.338(4) . ?
N4 C14 1.464(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.528(5) . ?
C1 C5 1.524(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.515(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.394(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.335(5) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C22 1.527(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C22 1.525(5) . ?
C15 B1 1.567(5) . ?
C16 C17 1.545(6) . ?
C16 C18 1.567(6) . ?
C16 C19 1.482(6) . ?
C17 C20 1.557(6) . ?
C17 C21 1.482(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C24 1.521(6) . ?
C24 H24 0.9800 . ?
C24 C25 1.499(5) . ?
C24 C26 1.518(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.416(5) . ?
C26 C31 1.415(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.399(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.410(5) . ?
C29 C30 1.417(5) . ?
C29 C32 1.506(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.421(5) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
P1 F1 1.633(9) . ?
P1 F2 1.588(7) . ?
P1 F3 1.574(8) . ?
P1 F4 1.563(9) . ?
P1 F5 1.566(8) . ?
P1 F6 1.564(8) . ?
P1A F1A 1.613(10) . ?
P1A F2A 1.567(10) . ?
P1A F3A 1.560(10) . ?
P1A F4A 1.533(9) . ?
P1A F5A 1.556(8) . ?
P1A F6A 1.582(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl1 90.49(7) . . ?
N2 Ru1 C26 100.59(11) . . ?
N2 Ru1 C27 91.54(11) . . ?
N2 Ru1 C28 109.51(11) . . ?
N2 Ru1 C29 142.95(11) . . ?
N2 Ru1 C30 168.86(10) . . ?
C13 Ru1 Cl1 85.73(9) . . ?
C13 Ru1 N2 75.82(11) . . ?
C13 Ru1 C26 101.27(12) . . ?
C13 Ru1 C27 134.46(13) . . ?
C13 Ru1 C28 167.47(12) . . ?
C13 Ru1 C29 140.94(13) . . ?
C13 Ru1 C30 106.59(12) . . ?
C13 Ru1 C31 89.34(12) . . ?
C26 Ru1 Cl1 168.02(9) . . ?
C26 Ru1 C28 66.89(12) . . ?
C26 Ru1 C29 79.67(12) . . ?
C27 Ru1 Cl1 138.76(9) . . ?
C27 Ru1 C26 37.49(12) . . ?
C27 Ru1 C28 36.45(13) . . ?
C27 Ru1 C29 65.99(13) . . ?
C28 Ru1 Cl1 105.25(9) . . ?
C28 Ru1 C29 36.17(12) . . ?
C29 Ru1 Cl1 88.76(9) . . ?
C30 Ru1 Cl1 100.49(8) . . ?
C30 Ru1 C26 68.31(12) . . ?
C30 Ru1 C27 79.02(12) . . ?
C30 Ru1 C28 65.99(12) . . ?
C30 Ru1 C29 36.94(12) . . ?
C31 Ru1 Cl1 133.89(9) . . ?
C31 Ru1 N2 132.39(11) . . ?
C31 Ru1 C26 37.78(11) . . ?
C31 Ru1 C27 67.22(12) . . ?
C31 Ru1 C28 78.72(12) . . ?
C31 Ru1 C29 67.40(12) . . ?
C31 Ru1 C30 38.07(12) . . ?
B1 O1 C16 107.7(3) . . ?
B1 O2 C17 107.4(3) . . ?
C3 N1 C4 110.6(3) . . ?
C6 N1 C3 114.7(3) . . ?
C6 N1 C4 111.1(3) . . ?
C6 N2 Ru1 128.2(2) . . ?
C6 N2 C10 116.6(3) . . ?
C10 N2 Ru1 114.9(2) . . ?
C11 N3 C10 130.0(3) . . ?
C13 N3 C10 118.7(3) . . ?
C13 N3 C11 111.1(3) . . ?
C12 N4 C14 124.7(3) . . ?
C13 N4 C12 109.7(3) . . ?
C13 N4 C14 125.3(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C5 C1 H1A 109.4 . . ?
C5 C1 H1B 109.4 . . ?
C5 C1 C2 111.2(3) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 110.0(3) . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
N1 C3 C2 109.2(3) . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.0(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C1 C5 H5A 109.4 . . ?
C1 C5 H5B 109.4 . . ?
C4 C5 C1 111.1(3) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 N1 116.8(3) . . ?
N2 C6 C7 121.1(3) . . ?
C7 C6 N1 122.0(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(3) . . ?
C10 C9 H9 121.2 . . ?
N2 C10 N3 112.5(3) . . ?
N2 C10 C9 125.1(3) . . ?
C9 C10 N3 122.4(3) . . ?
N3 C11 H11 127.2 . . ?
C12 C11 N3 105.6(3) . . ?
C12 C11 H11 127.2 . . ?
N4 C12 H12 126.0 . . ?
C11 C12 N4 108.1(3) . . ?
C11 C12 H12 126.0 . . ?
N3 C13 Ru1 116.5(2) . . ?
N4 C13 Ru1 137.8(2) . . ?
N4 C13 N3 105.5(3) . . ?
N4 C14 H14A 109.4 . . ?
N4 C14 H14B 109.4 . . ?
N4 C14 C22 111.0(3) . . ?
H14A C14 H14B 108.0 . . ?
C22 C14 H14A 109.4 . . ?
C22 C14 H14B 109.4 . . ?
H15A C15 H15B 107.5 . . ?
C22 C15 H15A 108.5 . . ?
C22 C15 H15B 108.5 . . ?
C22 C15 B1 115.2(3) . . ?
B1 C15 H15A 108.5 . . ?
B1 C15 H15B 108.5 . . ?
O1 C16 C17 103.5(3) . . ?
O1 C16 C18 103.7(3) . . ?
O1 C16 C19 110.3(4) . . ?
C17 C16 C18 109.9(4) . . ?
C19 C16 C17 118.6(4) . . ?
C19 C16 C18 109.7(4) . . ?
O2 C17 C16 103.9(3) . . ?
O2 C17 C20 104.2(3) . . ?
O2 C17 C21 109.6(4) . . ?
C16 C17 C20 109.2(4) . . ?
C21 C17 C16 118.0(4) . . ?
C21 C17 C20 110.9(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 108.8 . . ?
C14 C22 H22B 108.8 . . ?
C15 C22 C14 113.6(3) . . ?
C15 C22 H22A 108.8 . . ?
C15 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C23 C24 H24 107.4 . . ?
C25 C24 C23 110.4(3) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 115.4(3) . . ?
C26 C24 C23 108.5(3) . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 Ru1 130.4(2) . . ?
C27 C26 Ru1 70.83(17) . . ?
C27 C26 C24 120.2(3) . . ?
C31 C26 Ru1 69.23(16) . . ?
C31 C26 C24 122.9(3) . . ?
C31 C26 C27 116.9(3) . . ?
Ru1 C27 H27 127.1 . . ?
C26 C27 Ru1 71.68(17) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 Ru1 74.66(19) . . ?
C28 C27 C26 122.6(3) . . ?
C28 C27 H27 118.7 . . ?
Ru1 C28 H28 132.1 . . ?
C27 C28 Ru1 68.89(18) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 Ru1 71.97(18) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 Ru1 71.86(18) . . ?
C28 C29 C30 118.7(3) . . ?
C28 C29 C32 121.6(3) . . ?
C30 C29 Ru1 68.55(17) . . ?
C30 C29 C32 119.6(3) . . ?
C32 C29 Ru1 129.6(2) . . ?
Ru1 C30 H30 128.2 . . ?
C29 C30 Ru1 74.51(18) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 Ru1 69.60(17) . . ?
C31 C30 H30 119.9 . . ?
Ru1 C31 H31 127.5 . . ?
C26 C31 Ru1 72.99(17) . . ?
C26 C31 C30 121.3(3) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 Ru1 72.33(17) . . ?
C30 C31 H31 119.3 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 B1 C15 122.5(3) . . ?
O2 B1 O1 113.6(3) . . ?
O2 B1 C15 123.9(3) . . ?
F2 P1 F1 77.3(5) . . ?
F3 P1 F1 94.5(5) . . ?
F3 P1 F2 89.1(4) . . ?
F4 P1 F1 168.5(6) . . ?
F4 P1 F2 92.9(5) . . ?
F4 P1 F3 91.3(6) . . ?
F4 P1 F5 89.4(5) . . ?
F4 P1 F6 88.5(5) . . ?
F5 P1 F1 100.9(6) . . ?
F5 P1 F2 174.5(6) . . ?
F5 P1 F3 85.9(6) . . ?
F6 P1 F1 85.3(6) . . ?
F6 P1 F2 88.7(5) . . ?
F6 P1 F3 177.8(7) . . ?
F6 P1 F5 96.3(6) . . ?
F2A P1A F1A 99.0(7) . . ?
F2A P1A F6A 88.1(6) . . ?
F3A P1A F1A 170.3(7) . . ?
F3A P1A F2A 89.7(7) . . ?
F3A P1A F6A 92.8(5) . . ?
F4A P1A F1A 77.6(6) . . ?
F4A P1A F2A 175.7(8) . . ?
F4A P1A F3A 93.5(7) . . ?
F4A P1A F5A 91.3(7) . . ?
F4A P1A F6A 88.9(6) . . ?
F5A P1A F1A 94.6(6) . . ?
F5A P1A F2A 91.6(6) . . ?
F5A P1A F3A 89.5(6) . . ?
F5A P1A F6A 177.7(8) . . ?
F6A P1A F1A 83.2(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C6 N1 -9.8(4) . . . . ?
Ru1 N2 C6 C7 171.5(2) . . . . ?
Ru1 N2 C10 N3 8.9(3) . . . . ?
Ru1 N2 C10 C9 -171.3(3) . . . . ?
Ru1 C26 C27 C28 57.1(3) . . . . ?
Ru1 C26 C31 C30 -56.1(3) . . . . ?
Ru1 C27 C28 C29 52.6(3) . . . . ?
Ru1 C28 C29 C30 51.8(3) . . . . ?
Ru1 C28 C29 C32 -125.9(3) . . . . ?
Ru1 C29 C30 C31 54.5(2) . . . . ?
Ru1 C30 C31 C26 56.4(3) . . . . ?
O1 C16 C17 O2 -19.6(4) . . . . ?
O1 C16 C17 C20 91.1(4) . . . . ?
O1 C16 C17 C21 -141.2(4) . . . . ?
N1 C4 C5 C1 53.9(4) . . . . ?
N1 C6 C7 C8 -178.3(3) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
N3 C11 C12 N4 0.2(4) . . . . ?
N4 C14 C22 C15 -53.3(4) . . . . ?
C1 C2 C3 N1 -59.7(4) . . . . ?
C2 C1 C5 C4 -51.1(4) . . . . ?
C3 N1 C4 C5 -60.4(4) . . . . ?
C3 N1 C6 N2 148.7(3) . . . . ?
C3 N1 C6 C7 -32.6(4) . . . . ?
C4 N1 C3 C2 63.2(4) . . . . ?
C4 N1 C6 N2 -84.8(3) . . . . ?
C4 N1 C6 C7 93.8(4) . . . . ?
C5 C1 C2 C3 54.1(4) . . . . ?
C6 N1 C3 C2 -170.1(3) . . . . ?
C6 N1 C4 C5 170.9(3) . . . . ?
C6 N2 C10 N3 -176.3(3) . . . . ?
C6 N2 C10 C9 3.5(5) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 N2 -2.2(5) . . . . ?
C8 C9 C10 N3 177.7(3) . . . . ?
C10 N2 C6 N1 176.2(3) . . . . ?
C10 N2 C6 C7 -2.4(4) . . . . ?
C10 N3 C11 C12 -173.5(3) . . . . ?
C10 N3 C13 Ru1 -9.6(4) . . . . ?
C10 N3 C13 N4 173.8(3) . . . . ?
C11 N3 C10 N2 173.6(3) . . . . ?
C11 N3 C10 C9 -6.2(5) . . . . ?
C11 N3 C13 Ru1 175.6(2) . . . . ?
C11 N3 C13 N4 -1.0(3) . . . . ?
C12 N4 C13 Ru1 -174.4(3) . . . . ?
C12 N4 C13 N3 1.1(3) . . . . ?
C12 N4 C14 C22 -49.2(4) . . . . ?
C13 N3 C10 N2 0.0(4) . . . . ?
C13 N3 C10 C9 -179.9(3) . . . . ?
C13 N3 C11 C12 0.5(4) . . . . ?
C13 N4 C12 C11 -0.8(4) . . . . ?
C13 N4 C14 C22 123.6(3) . . . . ?
C14 N4 C12 C11 172.9(3) . . . . ?
C14 N4 C13 Ru1 11.9(5) . . . . ?
C14 N4 C13 N3 -172.6(3) . . . . ?
C16 O1 B1 O2 -8.0(4) . . . . ?
C16 O1 B1 C15 173.8(3) . . . . ?
C17 O2 B1 O1 -5.5(4) . . . . ?
C17 O2 B1 C15 172.7(3) . . . . ?
C18 C16 C17 O2 90.6(4) . . . . ?
C18 C16 C17 C20 -158.7(4) . . . . ?
C18 C16 C17 C21 -30.9(5) . . . . ?
C19 C16 C17 O2 -142.1(4) . . . . ?
C19 C16 C17 C20 -31.5(5) . . . . ?
C19 C16 C17 C21 96.3(6) . . . . ?
C22 C15 B1 O1 -173.2(3) . . . . ?
C22 C15 B1 O2 8.8(5) . . . . ?
C23 C24 C26 Ru1 178.6(3) . . . . ?
C23 C24 C26 C27 88.8(4) . . . . ?
C23 C24 C26 C31 -91.6(4) . . . . ?
C24 C26 C27 Ru1 126.3(3) . . . . ?
C24 C26 C27 C28 -176.6(3) . . . . ?
C24 C26 C31 Ru1 -125.5(3) . . . . ?
C24 C26 C31 C30 178.5(3) . . . . ?
C25 C24 C26 Ru1 -56.9(4) . . . . ?
C25 C24 C26 C27 -146.7(3) . . . . ?
C25 C24 C26 C31 32.9(5) . . . . ?
C26 C27 C28 Ru1 -55.8(3) . . . . ?
C26 C27 C28 C29 -3.2(5) . . . . ?
C27 C26 C31 Ru1 54.1(2) . . . . ?
C27 C26 C31 C30 -1.9(4) . . . . ?
C27 C28 C29 Ru1 -51.2(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C27 C28 C29 C32 -177.1(3) . . . . ?
C28 C29 C30 Ru1 -53.4(3) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C29 C30 C31 Ru1 -56.9(3) . . . . ?
C29 C30 C31 C26 -0.5(4) . . . . ?
C31 C26 C27 Ru1 -53.4(2) . . . . ?
C31 C26 C27 C28 3.8(5) . . . . ?
C32 C29 C30 Ru1 124.4(3) . . . . ?
C32 C29 C30 C31 178.9(3) . . . . ?
B1 O1 C16 C17 16.9(4) . . . . ?
B1 O1 C16 C18 -97.8(4) . . . . ?
B1 O1 C16 C19 144.8(4) . . . . ?
B1 O2 C17 C16 15.6(4) . . . . ?
B1 O2 C17 C20 -98.7(4) . . . . ?
B1 O2 C17 C21 142.5(4) . . . . ?
B1 C15 C22 C14 -174.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
