# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1923210'
loop_
_audit_author_name
_audit_author_address
'Pedro Ivo da Silva Maia'
;UFTM
Brazil
;
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            '[Ru(bipy)2(Acpy)]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 N5 O3 Ru, F6 P'
_chemical_formula_sum            'C27 H20 F6 N5 O3 P Ru'
_chemical_formula_weight         708.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.0634(5)
_cell_length_b                   14.3894(3)
_cell_length_c                   18.5070(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.3840(10)
_cell_angle_gamma                90
_cell_volume                     5403.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      26.41


_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.722
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2008/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20493
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5528
_reflns_number_gt                4723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+7.4336P] 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         5528
_refine_ls_number_parameters     431
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
RU1 Ru 0.17103(2) 0.23343(2) 0.29189(2) 0.03218(9) Uani 1 1 d . . . . .
P1 P -0.05241(6) 0.27476(7) 0.58263(8) 0.0662(3) Uani 1 1 d D . . . .
O1 O 0.25154(10) 0.30036(16) 0.38646(12) 0.0461(5) Uani 1 1 d . . . . .
O2 O 0.34760(12) 0.3713(2) 0.43842(16) 0.0780(8) Uani 1 1 d . . . . .
N5 N 0.23233(11) 0.18948(17) 0.24438(14) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.18936(11) 0.11389(16) 0.35917(13) 0.0362(5) Uani 1 1 d . . . . .
N2 N 0.09484(10) 0.15152(16) 0.21282(13) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.11825(11) 0.29729(17) 0.34139(14) 0.0394(5) Uani 1 1 d . . . . .
N4 N 0.14232(11) 0.35414(17) 0.22311(14) 0.0417(5) Uani 1 1 d . . . . .
O3 O 0.3183(2) 0.3961(3) 0.2771(3) 0.1273(15) Uani 1 1 d . U . . .
C1 C 0.24050(15) 0.0992(2) 0.43439(17) 0.0481(7) Uani 1 1 d . . . . .
H1 H 0.271038 0.146650 0.459242 0.058 Uiso 1 1 calc R U . . .
C2 C 0.24911(18) 0.0177(3) 0.4753(2) 0.0640(9) Uani 1 1 d . . . . .
H8 H 0.285800 0.008995 0.526397 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2031(2) -0.0520(3) 0.4406(2) 0.0699(10) Uani 1 1 d . . . . .
H2 H 0.207930 -0.107684 0.468405 0.084 Uiso 1 1 calc R U . . .
C4 C 0.15038(18) -0.0386(2) 0.3651(2) 0.0555(8) Uani 1 1 d . . . . .
H3 H 0.118734 -0.084807 0.340968 0.067 Uiso 1 1 calc R U . . .
C5 C 0.14431(14) 0.04484(19) 0.32435(17) 0.0389(6) Uani 1 1 d . . . . .
C6 C 0.09161(13) 0.0655(2) 0.24120(17) 0.0390(6) Uani 1 1 d . . . . .
C7 C 0.05077(14) 0.1722(2) 0.13424(18) 0.0488(7) Uani 1 1 d . . . . .
H7 H 0.052527 0.230626 0.113924 0.059 Uiso 1 1 calc R U . . .
C8 C 0.00341(15) 0.1103(3) 0.0830(2) 0.0577(8) Uani 1 1 d . . . . .
H6 H -0.025732 0.126930 0.029191 0.069 Uiso 1 1 calc R U . . .
C9 C -0.00037(16) 0.0249(3) 0.1119(2) 0.0605(9) Uani 1 1 d . . . . .
H5 H -0.032419 -0.017278 0.078156 0.073 Uiso 1 1 calc R U . . .
C10 C 0.04391(16) 0.0013(2) 0.1918(2) 0.0531(8) Uani 1 1 d . . . . .
H4 H 0.041916 -0.056879 0.212425 0.064 Uiso 1 1 calc R U . . .
C11 C 0.10934(16) 0.2645(2) 0.4032(2) 0.0482(7) Uani 1 1 d . . . . .
H16 H 0.121954 0.203863 0.421019 0.058 Uiso 1 1 calc R U . . .
C12 C 0.08198(15) 0.3182(3) 0.4412(2) 0.0572(9) Uani 1 1 d . . . . .
H15 H 0.076689 0.293771 0.484282 0.069 Uiso 1 1 calc R U . . .
C13 C 0.06284(17) 0.4069(3) 0.4153(2) 0.0659(10) Uani 1 1 d . . . . .
H14 H 0.044002 0.443690 0.439932 0.079 Uiso 1 1 calc R U . . .
C14 C 0.07186(16) 0.4413(3) 0.3519(2) 0.0598(9) Uani 1 1 d . . . . .
H13 H 0.059071 0.501737 0.333437 0.072 Uiso 1 1 calc R U . . .
C15 C 0.09988(13) 0.3861(2) 0.31566(18) 0.0452(7) Uani 1 1 d . . . . .
C16 C 0.11150(14) 0.4168(2) 0.24802(19) 0.0450(7) Uani 1 1 d . . . . .
C17 C 0.15178(16) 0.3765(2) 0.15883(19) 0.0530(8) Uani 1 1 d . . . . .
H9 H 0.171469 0.333255 0.140063 0.064 Uiso 1 1 calc R U . . .
C18 C 0.13342(19) 0.4608(3) 0.1202(2) 0.0665(10) Uani 1 1 d . . . . .
H10 H 0.141280 0.474256 0.076419 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1037(2) 0.5250(3) 0.1456(3) 0.0722(11) Uani 1 1 d . . . . .
H11 H 0.091483 0.582660 0.120099 0.087 Uiso 1 1 calc R U . . .
C20 C 0.09198(17) 0.5027(2) 0.2099(2) 0.0631(9) Uani 1 1 d . . . . .
H12 H 0.071093 0.545155 0.227776 0.076 Uiso 1 1 calc R U . . .
C21 C 0.30031(14) 0.3331(2) 0.38209(18) 0.0458(7) Uani 1 1 d . . . . .
C22 C 0.30012(18) 0.3285(3) 0.3002(2) 0.0579(6) Uani 1 1 d . . . . .
C23 C 0.28238(16) 0.2422(2) 0.2500(2) 0.0476(7) Uani 1 1 d . . . . .
C24 C 0.21853(16) 0.1116(2) 0.19727(19) 0.0505(7) Uani 1 1 d . . . . .
H17 H 0.185003 0.073019 0.193953 0.061 Uiso 1 1 calc R U . . .
C25 C 0.25088(17) 0.0863(3) 0.1543(2) 0.0579(6) Uani 1 1 d . . . . .
H18 H 0.239759 0.032258 0.123077 0.069 Uiso 1 1 calc R U . . .
C26 C 0.30021(19) 0.1436(3) 0.1591(2) 0.0631(7) Uani 1 1 d . . . . .
H19 H 0.321917 0.129913 0.129022 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3173(2) 0.2203(3) 0.2080(2) 0.0631(7) Uani 1 1 d . . . . .
H20 H 0.351991 0.257860 0.213295 0.076 Uiso 1 1 calc R U . . .
F1A F -0.0983(7) 0.2137(11) 0.5036(9) 0.144(5) Uani 0.61(2) 1 d . . P A 1
F2A F -0.0117(5) 0.3408(7) 0.6550(6) 0.096(3) Uani 0.61(2) 1 d . . P A 1
F3A F 0.0031(8) 0.2063(7) 0.6134(8) 0.153(6) Uani 0.61(2) 1 d . . P A 1
F4A F -0.0273(5) 0.3197(8) 0.5247(7) 0.101(3) Uani 0.61(2) 1 d . . P A 1
F5A F -0.0866(7) 0.2319(8) 0.6314(7) 0.120(4) Uani 0.61(2) 1 d . . P A 1
F6A F -0.1133(5) 0.3492(8) 0.5464(6) 0.120(3) Uani 0.61(2) 1 d D . P A 1
F1B F -0.0649(18) 0.197(2) 0.5282(18) 0.210(13) Uani 0.39(2) 1 d . . P A 2
F2B F -0.0400(16) 0.3480(14) 0.6496(16) 0.188(10) Uani 0.39(2) 1 d . U P A 2
F3B F 0.0240(8) 0.255(2) 0.6322(19) 0.210(13) Uani 0.39(2) 1 d . . P A 2
F4B F -0.0341(11) 0.354(2) 0.5408(14) 0.161(9) Uani 0.39(2) 1 d . . P A 2
F5B F -0.0528(10) 0.1970(11) 0.6430(10) 0.120(5) Uani 0.39(2) 1 d . . P A 2
F6B F -0.1199(8) 0.299(2) 0.5514(17) 0.211(11) Uani 0.39(2) 1 d 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 N2 2.043(2) . ?
RU1 N1 2.046(2) . ?
RU1 N3 2.056(2) . ?
RU1 N4 2.067(2) . ?
RU1 O1 2.0854(19) . ?
RU1 N5 2.086(2) . ?
P1 F6B 1.422(14) . ?
P1 F1B 1.44(2) . ?
P1 F3A 1.496(10) . ?
P1 F4B 1.543(17) . ?
P1 F2B 1.55(2) . ?
P1 F2A 1.544(8) . ?
P1 F3B 1.578(17) . ?
P1 F5A 1.579(7) . ?
P1 F4A 1.578(9) . ?
P1 F5B 1.584(12) . ?
P1 F1A 1.600(12) . ?
P1 F6A 1.635(8) . ?
O1 C21 1.257(4) . ?
O2 C21 1.223(4) . ?
N5 C23 1.344(4) . ?
N5 C24 1.361(4) . ?
N1 C1 1.346(4) . ?
N1 C5 1.358(3) . ?
N2 C7 1.353(4) . ?
N2 C6 1.360(4) . ?
N3 C11 1.340(4) . ?
N3 C15 1.359(4) . ?
N4 C17 1.346(4) . ?
N4 C16 1.357(4) . ?
O3 C22 1.215(5) . ?
C1 C2 1.359(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H8 0.9300 . ?
C3 C4 1.361(5) . ?
C3 H2 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H3 0.9300 . ?
C5 C6 1.468(4) . ?
C6 C10 1.394(4) . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(5) . ?
C8 H6 0.9300 . ?
C9 C10 1.382(5) . ?
C9 H5 0.9300 . ?
C10 H4 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H16 0.9300 . ?
C12 C13 1.362(6) . ?
C12 H15 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H13 0.9300 . ?
C15 C16 1.467(4) . ?
C16 C20 1.389(4) . ?
C17 C18 1.369(5) . ?
C17 H9 0.9300 . ?
C18 C19 1.361(6) . ?
C18 H10 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H11 0.9300 . ?
C20 H12 0.9300 . ?
C21 C22 1.515(4) . ?
C22 C23 1.488(5) . ?
C23 C27 1.396(5) . ?
C24 C25 1.372(4) . ?
C24 H17 0.9300 . ?
C25 C26 1.373(5) . ?
C25 H18 0.9300 . ?
C26 C27 1.362(5) . ?
C26 H19 0.9300 . ?
C27 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 RU1 N1 79.01(9) . . ?
N2 RU1 N3 95.00(9) . . ?
N1 RU1 N3 95.70(9) . . ?
N2 RU1 N4 97.41(9) . . ?
N1 RU1 N4 173.67(9) . . ?
N3 RU1 N4 79.32(10) . . ?
N2 RU1 O1 170.79(9) . . ?
N1 RU1 O1 91.92(9) . . ?
N3 RU1 O1 84.21(8) . . ?
N4 RU1 O1 91.46(9) . . ?
N2 RU1 N5 92.73(9) . . ?
N1 RU1 N5 90.93(9) . . ?
N3 RU1 N5 170.65(9) . . ?
N4 RU1 N5 94.48(9) . . ?
O1 RU1 N5 88.99(9) . . ?
F6B P1 F1B 95.0(14) . . ?
F6B P1 F4B 97.3(13) . . ?
F1B P1 F4B 103.6(18) . . ?
F6B P1 F2B 84.9(14) . . ?
F1B P1 F2B 171.5(17) . . ?
F4B P1 F2B 84.8(12) . . ?
F3A P1 F2A 91.0(6) . . ?
F6B P1 F3B 169.8(17) . . ?
F1B P1 F3B 93.6(13) . . ?
F4B P1 F3B 85.9(11) . . ?
F2B P1 F3B 85.7(12) . . ?
F3A P1 F5A 95.4(6) . . ?
F2A P1 F5A 90.4(5) . . ?
F3A P1 F4A 90.3(7) . . ?
F2A P1 F4A 94.0(5) . . ?
F5A P1 F4A 172.8(7) . . ?
F6B P1 F5B 94.8(11) . . ?
F1B P1 F5B 82.9(16) . . ?
F4B P1 F5B 165.7(11) . . ?
F2B P1 F5B 88.6(11) . . ?
F3B P1 F5B 80.9(9) . . ?
F3A P1 F1A 93.5(7) . . ?
F2A P1 F1A 175.2(7) . . ?
F5A P1 F1A 90.9(6) . . ?
F4A P1 F1A 84.3(6) . . ?
F3A P1 F6A 178.3(6) . . ?
F2A P1 F6A 90.1(5) . . ?
F5A P1 F6A 85.8(6) . . ?
F4A P1 F6A 88.5(5) . . ?
F1A P1 F6A 85.4(7) . . ?
C21 O1 RU1 125.88(19) . . ?
C23 N5 C24 116.4(3) . . ?
C23 N5 RU1 121.7(2) . . ?
C24 N5 RU1 121.4(2) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 RU1 125.9(2) . . ?
C5 N1 RU1 115.85(18) . . ?
C7 N2 C6 117.6(2) . . ?
C7 N2 RU1 126.4(2) . . ?
C6 N2 RU1 115.76(18) . . ?
C11 N3 C15 118.7(3) . . ?
C11 N3 RU1 125.9(2) . . ?
C15 N3 RU1 114.58(19) . . ?
C17 N4 C16 118.2(3) . . ?
C17 N4 RU1 127.3(2) . . ?
C16 N4 RU1 114.5(2) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H8 120.3 . . ?
C3 C2 H8 120.3 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H2 120.3 . . ?
C2 C3 H2 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H3 120.3 . . ?
C5 C4 H3 120.3 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 114.5(2) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C10 121.4(3) . . ?
N2 C6 C5 114.8(2) . . ?
C10 C6 C5 123.7(3) . . ?
N2 C7 C8 122.8(3) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H6 120.3 . . ?
C7 C8 H6 120.3 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H5 120.3 . . ?
C10 C9 H5 120.3 . . ?
C9 C10 C6 119.4(3) . . ?
C9 C10 H4 120.3 . . ?
C6 C10 H4 120.3 . . ?
N3 C11 C12 122.1(3) . . ?
N3 C11 H16 119.0 . . ?
C12 C11 H16 119.0 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H15 120.2 . . ?
C11 C12 H15 120.2 . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H14 120.6 . . ?
C14 C13 H14 120.6 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H13 119.9 . . ?
C15 C14 H13 119.9 . . ?
N3 C15 C14 120.7(3) . . ?
N3 C15 C16 115.4(3) . . ?
C14 C15 C16 123.9(3) . . ?
N4 C16 C20 121.0(3) . . ?
N4 C16 C15 115.3(3) . . ?
C20 C16 C15 123.7(3) . . ?
N4 C17 C18 122.3(3) . . ?
N4 C17 H9 118.9 . . ?
C18 C17 H9 118.9 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H10 120.0 . . ?
C17 C18 H10 120.0 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 H11 120.7 . . ?
C20 C19 H11 120.7 . . ?
C19 C20 C16 119.8(4) . . ?
C19 C20 H12 120.1 . . ?
C16 C20 H12 120.1 . . ?
O2 C21 O1 125.2(3) . . ?
O2 C21 C22 116.7(3) . . ?
O1 C21 C22 118.1(3) . . ?
O3 C22 C23 119.2(3) . . ?
O3 C22 C21 118.7(3) . . ?
C23 C22 C21 122.1(3) . . ?
N5 C23 C27 122.2(3) . . ?
N5 C23 C22 119.4(3) . . ?
C27 C23 C22 118.4(3) . . ?
N5 C24 C25 124.3(3) . . ?
N5 C24 H17 117.9 . . ?
C25 C24 H17 117.9 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 H18 121.1 . . ?
C26 C25 H18 121.1 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H19 120.0 . . ?
C25 C26 H19 120.0 . . ?
C26 C27 C23 119.3(3) . . ?
C26 C27 H20 120.3 . . ?
C23 C27 H20 120.3 . . ?

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
C5 N1 C1 C2 1.5(4) . . . . ?
RU1 N1 C1 C2 179.7(3) . . . . ?
N1 C1 C2 C3 -2.3(6) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
RU1 N1 C5 C4 -178.1(2) . . . . ?
C1 N1 C5 C6 -177.9(2) . . . . ?
RU1 N1 C5 C6 3.6(3) . . . . ?
C3 C4 C5 N1 -1.2(5) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C7 N2 C6 C10 -1.1(4) . . . . ?
RU1 N2 C6 C10 -176.8(2) . . . . ?
C7 N2 C6 C5 174.9(2) . . . . ?
RU1 N2 C6 C5 -0.7(3) . . . . ?
N1 C5 C6 N2 -1.9(3) . . . . ?
C4 C5 C6 N2 180.0(3) . . . . ?
N1 C5 C6 C10 174.0(3) . . . . ?
C4 C5 C6 C10 -4.1(4) . . . . ?
C6 N2 C7 C8 0.3(4) . . . . ?
RU1 N2 C7 C8 175.4(2) . . . . ?
N2 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C6 -0.1(5) . . . . ?
N2 C6 C10 C9 1.1(5) . . . . ?
C5 C6 C10 C9 -174.6(3) . . . . ?
C15 N3 C11 C12 0.2(4) . . . . ?
RU1 N3 C11 C12 169.7(2) . . . . ?
N3 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C11 N3 C15 C14 -0.7(4) . . . . ?
RU1 N3 C15 C14 -171.4(2) . . . . ?
C11 N3 C15 C16 179.8(3) . . . . ?
RU1 N3 C15 C16 9.1(3) . . . . ?
C13 C14 C15 N3 0.7(5) . . . . ?
C13 C14 C15 C16 -179.9(3) . . . . ?
C17 N4 C16 C20 -1.9(4) . . . . ?
RU1 N4 C16 C20 177.2(2) . . . . ?
C17 N4 C16 C15 177.1(3) . . . . ?
RU1 N4 C16 C15 -3.8(3) . . . . ?
N3 C15 C16 N4 -3.5(4) . . . . ?
C14 C15 C16 N4 177.1(3) . . . . ?
N3 C15 C16 C20 175.5(3) . . . . ?
C14 C15 C16 C20 -4.0(5) . . . . ?
C16 N4 C17 C18 2.2(5) . . . . ?
RU1 N4 C17 C18 -176.7(3) . . . . ?
N4 C17 C18 C19 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C19 C20 C16 1.0(6) . . . . ?
N4 C16 C20 C19 0.3(5) . . . . ?
C15 C16 C20 C19 -178.6(3) . . . . ?
RU1 O1 C21 O2 -179.1(3) . . . . ?
RU1 O1 C21 C22 3.2(4) . . . . ?
O2 C21 C22 O3 -40.9(5) . . . . ?
O1 C21 C22 O3 137.1(4) . . . . ?
O2 C21 C22 C23 135.2(4) . . . . ?
O1 C21 C22 C23 -46.8(5) . . . . ?
C24 N5 C23 C27 1.9(5) . . . . ?
RU1 N5 C23 C27 -170.1(3) . . . . ?
C24 N5 C23 C22 179.8(3) . . . . ?
RU1 N5 C23 C22 7.8(4) . . . . ?
O3 C22 C23 N5 -143.8(4) . . . . ?
C21 C22 C23 N5 40.1(5) . . . . ?
O3 C22 C23 C27 34.2(6) . . . . ?
C21 C22 C23 C27 -141.9(3) . . . . ?
C23 N5 C24 C25 -2.0(5) . . . . ?
RU1 N5 C24 C25 170.0(3) . . . . ?
N5 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C25 C26 C27 C23 -2.8(6) . . . . ?
N5 C23 C27 C26 0.5(5) . . . . ?
C22 C23 C27 C26 -177.5(3) . . . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.069



