# 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 2041839'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-03-22 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         'C18 H24 Cl2 N4 Ru'
_chemical_formula_sum            'C18 H24 Cl2 N4 Ru'
_chemical_formula_weight         468.38

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   16.2609(2)
_cell_length_b                   13.8629(1)
_cell_length_c                   17.0202(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3836.75(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24865
_cell_measurement_theta_min      3.0610
_cell_measurement_theta_max      36.9130

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39516
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3916
_reflns_number_gt                3533
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_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)+(0.0510P)²+3.8866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3916
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.01346(2) 0.54840(2) 0.16258(2) 0.01678(9) Uani 1 1 d . . . . .
Cl1 Cl -0.03244(4) 0.70006(4) 0.10458(4) 0.02840(16) Uani 1 1 d . . . . .
N1 N 0.15328(14) 0.76165(15) 0.28647(12) 0.0231(4) Uani 1 1 d . . . . .
Cl2 Cl 0.14219(4) 0.56745(4) 0.09150(3) 0.02482(15) Uani 1 1 d . . . . .
C2 C 0.11149(16) 0.72078(17) 0.22947(14) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.106602 0.749086 0.180147 0.027 Uiso 1 1 calc R U . . .
N3 N 0.07577(13) 0.63465(14) 0.24675(11) 0.0186(4) Uani 1 1 d . . . . .
C3A C 0.09781(14) 0.61898(17) 0.32165(14) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.08221(13) 0.54282(14) 0.36799(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.11329(16) 0.54739(17) 0.44046(14) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.15896(15) 0.62736(18) 0.46955(14) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.17673(15) 0.70283(18) 0.42010(14) 0.0221(5) Uani 1 1 d . . . . .
N8 N 0.14404(13) 0.69579(14) 0.34628(11) 0.0184(4) Uani 1 1 d . . . . .
C9 C -0.11508(15) 0.50698(18) 0.18619(15) 0.0220(5) Uani 1 1 d . . . . .
C10 C -0.06453(16) 0.47718(17) 0.24886(14) 0.0200(5) Uani 1 1 d . . . . .
H10 H -0.077722 0.495825 0.299817 0.024 Uiso 1 1 calc R U . . .
C11 C 0.00615(16) 0.41928(18) 0.23580(14) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.038078 0.400047 0.278345 0.024 Uiso 1 1 calc R U . . .
C12 C 0.02878(16) 0.39038(19) 0.15911(13) 0.0202(5) Uani 1 1 d . . . . .
C13 C -0.02199(16) 0.42120(18) 0.09460(14) 0.0206(5) Uani 1 1 d . . . . .
H13 H -0.008440 0.403291 0.043560 0.025 Uiso 1 1 calc R U . . .
C14 C -0.09196(16) 0.47822(18) 0.10834(14) 0.0231(5) Uani 1 1 d . . . . .
H14 H -0.124007 0.497756 0.065979 0.028 Uiso 1 1 calc R U . . .
C15 C -0.18899(17) 0.5698(2) 0.19898(17) 0.0293(6) Uani 1 1 d . . . . .
H15A H -0.191158 0.589496 0.253022 0.044 Uiso 1 1 calc R U . . .
H15B H -0.237894 0.534406 0.186115 0.044 Uiso 1 1 calc R U . . .
H15C H -0.185200 0.625822 0.165983 0.044 Uiso 1 1 calc R U . . .
C16 C 0.10605(16) 0.33359(17) 0.14249(15) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.130882 0.359711 0.094539 0.028 Uiso 1 1 calc R U . . .
C17 C 0.16980(17) 0.3402(2) 0.20796(16) 0.0300(6) Uani 1 1 d . . . . .
H17A H 0.147994 0.311760 0.254972 0.045 Uiso 1 1 calc R U . . .
H17B H 0.182862 0.406688 0.217613 0.045 Uiso 1 1 calc R U . . .
H17C H 0.218685 0.306331 0.192500 0.045 Uiso 1 1 calc R U . . .
C18 C 0.08265(18) 0.22847(19) 0.12651(18) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.058567 0.200978 0.172887 0.050 Uiso 1 1 calc R U . . .
H18B H 0.130978 0.192644 0.112457 0.050 Uiso 1 1 calc R U . . .
H18C H 0.043711 0.225863 0.084166 0.050 Uiso 1 1 calc R U . . .
C51 C 0.10070(18) 0.46012(18) 0.49114(15) 0.0259(6) Uani 1 1 d . . . . .
H51A H 0.071591 0.411707 0.461932 0.039 Uiso 1 1 calc R U . . .
H51B H 0.069304 0.477641 0.536731 0.039 Uiso 1 1 calc R U . . .
H51C H 0.153133 0.435151 0.507208 0.039 Uiso 1 1 calc R U . . .
C61 C 0.18807(19) 0.6277(2) 0.55341(15) 0.0320(6) Uani 1 1 d . . . . .
H61A H 0.229757 0.579366 0.560137 0.048 Uiso 1 1 calc R U . . .
H61B H 0.142627 0.614032 0.587649 0.048 Uiso 1 1 calc R U . . .
H61C H 0.210408 0.689917 0.565973 0.048 Uiso 1 1 calc R U . . .
C71 C 0.23056(17) 0.78712(19) 0.43748(16) 0.0275(6) Uani 1 1 d . . . . .
H71A H 0.208107 0.822829 0.480784 0.041 Uiso 1 1 calc R U . . .
H71B H 0.233582 0.828017 0.392052 0.041 Uiso 1 1 calc R U . . .
H71C H 0.284697 0.764846 0.450801 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.123(2) . ?
Ru1 C14 2.176(3) . ?
Ru1 C10 2.177(2) . ?
Ru1 C11 2.184(2) . ?
Ru1 C13 2.186(2) . ?
Ru1 C9 2.204(2) . ?
Ru1 C12 2.206(3) . ?
Ru1 Cl2 2.4321(7) . ?
Ru1 Cl1 2.4397(6) . ?
N1 C2 1.313(3) . ?
N1 N8 1.376(3) . ?
C2 N3 1.360(3) . ?
C2 H2 0.9300 . ?
N3 C3A 1.342(3) . ?
C3A N4 1.342(3) . ?
C3A N8 1.369(3) . ?
N4 C5 1.335(3) . ?
C5 C6 1.423(3) . ?
C5 C51 1.500(3) . ?
C6 C7 1.373(4) . ?
C6 C61 1.504(3) . ?
C7 N8 1.368(3) . ?
C7 C71 1.490(4) . ?
C9 C10 1.409(3) . ?
C9 C14 1.434(3) . ?
C9 C15 1.500(4) . ?
C10 C11 1.419(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.439(3) . ?
C12 C16 1.510(4) . ?
C13 C14 1.405(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.525(4) . ?
C16 C18 1.530(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 C14 156.02(9) . . ?
N3 Ru1 C10 94.48(8) . . ?
C14 Ru1 C10 67.95(9) . . ?
N3 Ru1 C11 95.88(8) . . ?
C14 Ru1 C11 80.38(9) . . ?
C10 Ru1 C11 37.98(9) . . ?
N3 Ru1 C13 159.55(9) . . ?
C14 Ru1 C13 37.57(10) . . ?
C10 Ru1 C13 80.66(9) . . ?
C11 Ru1 C13 68.08(10) . . ?
N3 Ru1 C9 118.43(8) . . ?
C14 Ru1 C9 38.20(9) . . ?
C10 Ru1 C9 37.50(9) . . ?
C11 Ru1 C9 68.34(9) . . ?
C13 Ru1 C9 68.68(9) . . ?
N3 Ru1 C12 121.57(8) . . ?
C14 Ru1 C12 68.51(9) . . ?
C10 Ru1 C12 68.50(9) . . ?
C11 Ru1 C12 37.58(9) . . ?
C13 Ru1 C12 38.24(9) . . ?
C9 Ru1 C12 81.56(9) . . ?
N3 Ru1 Cl2 82.17(6) . . ?
C14 Ru1 Cl2 121.03(7) . . ?
C10 Ru1 Cl2 152.39(7) . . ?
C11 Ru1 Cl2 114.81(7) . . ?
C13 Ru1 Cl2 92.94(7) . . ?
C9 Ru1 Cl2 159.23(7) . . ?
C12 Ru1 Cl2 89.85(7) . . ?
N3 Ru1 Cl1 86.20(5) . . ?
C14 Ru1 Cl1 88.44(7) . . ?
C10 Ru1 Cl1 119.05(7) . . ?
C11 Ru1 Cl1 156.99(7) . . ?
C13 Ru1 Cl1 113.60(7) . . ?
C9 Ru1 Cl1 90.47(7) . . ?
C12 Ru1 Cl1 151.61(6) . . ?
Cl2 Ru1 Cl1 88.19(2) . . ?
C2 N1 N8 101.76(19) . . ?
N1 C2 N3 116.1(2) . . ?
N1 C2 H2 121.9 . . ?
N3 C2 H2 121.9 . . ?
C3A N3 C2 103.5(2) . . ?
C3A N3 Ru1 132.63(16) . . ?
C2 N3 Ru1 123.52(15) . . ?
N4 C3A N3 129.4(2) . . ?
N4 C3A N8 122.4(2) . . ?
N3 C3A N8 108.2(2) . . ?
C5 N4 C3A 115.7(2) . . ?
N4 C5 C6 123.8(2) . . ?
N4 C5 C51 116.2(2) . . ?
C6 C5 C51 120.0(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C61 120.9(2) . . ?
C5 C6 C61 119.8(2) . . ?
N8 C7 C6 115.3(2) . . ?
N8 C7 C71 117.8(2) . . ?
C6 C7 C71 126.8(2) . . ?
C7 N8 C3A 123.4(2) . . ?
C7 N8 N1 126.1(2) . . ?
C3A N8 N1 110.47(19) . . ?
C10 C9 C14 117.7(2) . . ?
C10 C9 C15 121.9(2) . . ?
C14 C9 C15 120.4(2) . . ?
C10 C9 Ru1 70.19(14) . . ?
C14 C9 Ru1 69.84(14) . . ?
C15 C9 Ru1 129.39(18) . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 Ru1 72.31(14) . . ?
C11 C10 Ru1 71.29(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
Ru1 C10 H10 129.6 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 Ru1 72.02(15) . . ?
C10 C11 Ru1 70.73(14) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
Ru1 C11 H11 130.5 . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 C16 122.5(2) . . ?
C13 C12 C16 119.3(2) . . ?
C11 C12 Ru1 70.40(15) . . ?
C13 C12 Ru1 70.16(14) . . ?
C16 C12 Ru1 128.10(18) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 Ru1 70.83(14) . . ?
C12 C13 Ru1 71.60(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
Ru1 C13 H13 130.3 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 Ru1 71.60(15) . . ?
C9 C14 Ru1 71.96(14) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
Ru1 C14 H14 129.8 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.4(2) . . ?
C12 C16 C18 108.8(2) . . ?
C17 C16 C18 110.9(2) . . ?
C12 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

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
N8 N1 C2 N3 0.2(3) . . . . ?
N1 C2 N3 C3A -0.7(3) . . . . ?
N1 C2 N3 Ru1 -174.72(17) . . . . ?
C2 N3 C3A N4 -177.3(2) . . . . ?
Ru1 N3 C3A N4 -4.1(4) . . . . ?
C2 N3 C3A N8 0.9(3) . . . . ?
Ru1 N3 C3A N8 174.12(16) . . . . ?
N3 C3A N4 C5 179.3(2) . . . . ?
N8 C3A N4 C5 1.3(3) . . . . ?
C3A N4 C5 C6 1.2(4) . . . . ?
C3A N4 C5 C51 -176.4(2) . . . . ?
N4 C5 C6 C7 -3.7(4) . . . . ?
C51 C5 C6 C7 173.8(2) . . . . ?
N4 C5 C6 C61 177.1(2) . . . . ?
C51 C5 C6 C61 -5.4(4) . . . . ?
C5 C6 C7 N8 3.3(3) . . . . ?
C61 C6 C7 N8 -177.5(2) . . . . ?
C5 C6 C7 C71 -173.3(2) . . . . ?
C61 C6 C7 C71 5.9(4) . . . . ?
C6 C7 N8 C3A -1.0(3) . . . . ?
C71 C7 N8 C3A 175.9(2) . . . . ?
C6 C7 N8 N1 -179.8(2) . . . . ?
C71 C7 N8 N1 -2.8(3) . . . . ?
N4 C3A N8 C7 -1.4(4) . . . . ?
N3 C3A N8 C7 -179.8(2) . . . . ?
N4 C3A N8 N1 177.5(2) . . . . ?
N3 C3A N8 N1 -0.9(3) . . . . ?
C2 N1 N8 C7 179.3(2) . . . . ?
C2 N1 N8 C3A 0.4(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 C9 C10 C11 -178.7(2) . . . . ?
Ru1 C9 C10 C11 -54.0(2) . . . . ?
C14 C9 C10 Ru1 52.9(2) . . . . ?
C15 C9 C10 Ru1 -124.8(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
Ru1 C10 C11 C12 -53.7(2) . . . . ?
C9 C10 C11 Ru1 54.4(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
Ru1 C11 C12 C13 -53.2(2) . . . . ?
C10 C11 C12 C16 176.5(2) . . . . ?
Ru1 C11 C12 C16 123.3(2) . . . . ?
C10 C11 C12 Ru1 53.1(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C16 C12 C13 C14 -176.8(2) . . . . ?
Ru1 C12 C13 C14 -53.5(2) . . . . ?
C11 C12 C13 Ru1 53.3(2) . . . . ?
C16 C12 C13 Ru1 -123.3(2) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
Ru1 C13 C14 C9 -54.1(2) . . . . ?
C12 C13 C14 Ru1 53.8(2) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C15 C9 C14 C13 178.6(2) . . . . ?
Ru1 C9 C14 C13 53.9(2) . . . . ?
C10 C9 C14 Ru1 -53.1(2) . . . . ?
C15 C9 C14 Ru1 124.6(2) . . . . ?
C11 C12 C16 C17 -19.7(4) . . . . ?
C13 C12 C16 C17 156.8(2) . . . . ?
Ru1 C12 C16 C17 69.9(3) . . . . ?
C11 C12 C16 C18 104.2(3) . . . . ?
C13 C12 C16 C18 -79.3(3) . . . . ?
Ru1 C12 C16 C18 -166.16(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Cl1 0.93 2.69 3.175(3) 113.4 . yes
C71 H71A Cl2 0.96 2.65 3.606(3) 175.1 8_576 yes
C71 H71B N1 0.96 2.40 2.883(3) 110.4 . yes
C2 H2 Cl1 0.93 2.69 3.175(3) 113.4 . yes
C71 H71A Cl2 0.96 2.65 3.606(3) 175.1 8_576 yes
C71 H71B N1 0.96 2.40 2.883(3) 110.4 . yes

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2041840'
loop_
_audit_author_name
_audit_author_address
'Liliana Dobrzanska'
;Nicolaus Copernicus University in Torun
Poland
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-03-22 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         'C19 H26 Cl2 N4 Ru'
_chemical_formula_sum            'C19 H26 Cl2 N4 Ru'
_chemical_formula_weight         482.41

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.6438(2)
_cell_length_b                   9.8677(3)
_cell_length_c                   14.0374(4)
_cell_angle_alpha                78.921(2)
_cell_angle_beta                 81.651(2)
_cell_angle_gamma                83.732(2)
_cell_volume                     1024.44(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7404
_cell_measurement_theta_min      3.2450
_cell_measurement_theta_max      36.8880

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_T_max  0.9310
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8849
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4171
_reflns_number_gt                3857
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.8419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4171
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.30387(3) 0.41552(2) 0.18381(2) 0.01137(10) Uani 1 1 d . . . . .
Cl1 Cl 0.40656(10) 0.63801(8) 0.18906(5) 0.01800(18) Uani 1 1 d . . . . .
N1 N 0.3285(3) 0.4176(3) 0.48910(18) 0.0151(5) Uani 1 1 d . . . . .
Cl2 Cl 0.59785(10) 0.31105(8) 0.21188(5) 0.01826(18) Uani 1 1 d . . . . .
C2 C 0.3750(4) 0.4379(3) 0.3934(2) 0.0159(6) Uani 1 1 d . . . . .
H2 H 0.479382 0.477055 0.364288 0.019 Uiso 1 1 calc R U . . .
N3 N 0.2608(3) 0.3982(3) 0.33961(18) 0.0144(5) Uani 1 1 d . . . . .
C3A C 0.1282(4) 0.3484(3) 0.4078(2) 0.0140(6) Uani 1 1 d . . . . .
N4 N -0.0195(3) 0.2946(3) 0.39646(19) 0.0152(5) Uani 1 1 d . . . . .
C5 C -0.1289(4) 0.2553(3) 0.4780(2) 0.0147(6) Uani 1 1 d . . . . .
C6 C -0.0943(4) 0.2707(3) 0.5712(2) 0.0154(6) Uani 1 1 d . . . . .
H6 H -0.176790 0.245155 0.625630 0.018 Uiso 1 1 calc R U . . .
C7 C 0.0583(4) 0.3226(3) 0.5829(2) 0.0157(6) Uani 1 1 d . . . . .
N8 N 0.1692(3) 0.3601(3) 0.49806(18) 0.0147(5) Uani 1 1 d . . . . .
C9 C 0.1076(4) 0.5230(3) 0.0862(2) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.0244(4) 0.4245(3) 0.1596(2) 0.0137(6) Uani 1 1 d . . . . .
H10 H -0.079409 0.451480 0.197198 0.016 Uiso 1 1 calc R U . . .
C11 C 0.0962(4) 0.2834(3) 0.1776(2) 0.0150(6) Uani 1 1 d . . . . .
H11 H 0.038862 0.220210 0.226865 0.018 Uiso 1 1 calc R U . . .
C12 C 0.2530(4) 0.2384(3) 0.1217(2) 0.0137(6) Uani 1 1 d . . . . .
C13 C 0.3355(4) 0.3387(3) 0.0465(2) 0.0161(6) Uani 1 1 d . . . . .
H13 H 0.438102 0.311327 0.008121 0.019 Uiso 1 1 calc R U . . .
C14 C 0.2665(4) 0.4767(3) 0.0289(2) 0.0158(6) Uani 1 1 d . . . . .
H14 H 0.323968 0.539490 -0.020605 0.019 Uiso 1 1 calc R U . . .
C15 C 0.0419(5) 0.6741(3) 0.0686(2) 0.0207(7) Uani 1 1 d . . . . .
H15A H -0.082331 0.684052 0.092155 0.031 Uiso 1 1 calc R U . . .
H15B H 0.060158 0.710734 -0.000197 0.031 Uiso 1 1 calc R U . . .
H15C H 0.106043 0.723818 0.102769 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3339(4) 0.0900(3) 0.1375(2) 0.0189(7) Uani 1 1 d . . . . .
H16 H 0.462804 0.092147 0.121209 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2972(5) 0.0137(4) 0.2425(3) 0.0291(8) Uani 1 1 d . . . . .
H17A H 0.337074 0.064794 0.285863 0.044 Uiso 1 1 calc R U . . .
H17B H 0.359381 -0.076842 0.248667 0.044 Uiso 1 1 calc R U . . .
H17C H 0.172128 0.005193 0.259284 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2688(5) 0.0151(4) 0.0645(3) 0.0315(9) Uani 1 1 d . . . . .
H18A H 0.143440 0.007337 0.080714 0.047 Uiso 1 1 calc R U . . .
H18B H 0.329633 -0.075733 0.067854 0.047 Uiso 1 1 calc R U . . .
H18C H 0.292571 0.066997 -0.000529 0.047 Uiso 1 1 calc R U . . .
C51 C -0.2885(4) 0.1862(3) 0.4669(2) 0.0182(7) Uani 1 1 d . . . . .
H51A H -0.334706 0.230517 0.406692 0.022 Uiso 1 1 calc R U . . .
H51B H -0.380505 0.196574 0.521015 0.022 Uiso 1 1 calc R U . . .
C52 C -0.2400(5) 0.0321(4) 0.4649(3) 0.0311(9) Uani 1 1 d . . . . .
H52A H -0.145631 0.021818 0.412992 0.047 Uiso 1 1 calc R U . . .
H52B H -0.341817 -0.009247 0.454186 0.047 Uiso 1 1 calc R U . . .
H52C H -0.202117 -0.012988 0.526309 0.047 Uiso 1 1 calc R U . . .
C71 C 0.1177(4) 0.3351(3) 0.6775(2) 0.0185(7) Uani 1 1 d . . . . .
H71A H 0.014901 0.340558 0.726483 0.022 Uiso 1 1 calc R U . . .
H71B H 0.175880 0.420018 0.668794 0.022 Uiso 1 1 calc R U . . .
C72 C 0.2462(5) 0.2112(4) 0.7138(2) 0.0252(8) Uani 1 1 d . . . . .
H72A H 0.186591 0.127613 0.726308 0.038 Uiso 1 1 calc R U . . .
H72B H 0.285711 0.224406 0.772958 0.038 Uiso 1 1 calc R U . . .
H72C H 0.346614 0.204116 0.664693 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.140(2) . ?
Ru1 C13 2.176(3) . ?
Ru1 C11 2.182(3) . ?
Ru1 C12 2.191(3) . ?
Ru1 C14 2.194(3) . ?
Ru1 C10 2.201(3) . ?
Ru1 C9 2.224(3) . ?
Ru1 Cl2 2.4213(8) . ?
Ru1 Cl1 2.4283(8) . ?
N1 C2 1.321(4) . ?
N1 N8 1.378(4) . ?
C2 N3 1.365(4) . ?
C2 H2 0.9300 . ?
N3 C3A 1.353(4) . ?
C3A N4 1.341(4) . ?
C3A N8 1.377(4) . ?
N4 C5 1.335(4) . ?
C5 C6 1.412(4) . ?
C5 C51 1.502(4) . ?
C6 C7 1.367(5) . ?
C6 H6 0.9300 . ?
C7 N8 1.371(4) . ?
C7 C71 1.494(4) . ?
C9 C10 1.404(4) . ?
C9 C14 1.439(4) . ?
C9 C15 1.505(4) . ?
C10 C11 1.429(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(4) . ?
C12 C16 1.514(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.523(5) . ?
C16 C18 1.537(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C51 C52 1.530(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C71 C72 1.538(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 C13 155.24(11) . . ?
N3 Ru1 C11 95.08(10) . . ?
C13 Ru1 C11 67.63(11) . . ?
N3 Ru1 C12 117.94(11) . . ?
C13 Ru1 C12 38.12(11) . . ?
C11 Ru1 C12 37.67(11) . . ?
N3 Ru1 C14 161.16(11) . . ?
C13 Ru1 C14 37.21(12) . . ?
C11 Ru1 C14 79.99(11) . . ?
C12 Ru1 C14 68.40(11) . . ?
N3 Ru1 C10 97.72(10) . . ?
C13 Ru1 C10 79.74(11) . . ?
C11 Ru1 C10 38.05(11) . . ?
C12 Ru1 C10 68.53(11) . . ?
C14 Ru1 C10 67.21(11) . . ?
N3 Ru1 C9 123.33(11) . . ?
C13 Ru1 C9 68.10(11) . . ?
C11 Ru1 C9 68.13(12) . . ?
C12 Ru1 C9 81.57(11) . . ?
C14 Ru1 C9 38.00(11) . . ?
C10 Ru1 C9 37.00(12) . . ?
N3 Ru1 Cl2 83.99(7) . . ?
C13 Ru1 Cl2 89.33(9) . . ?
C11 Ru1 Cl2 119.45(9) . . ?
C12 Ru1 Cl2 90.71(8) . . ?
C14 Ru1 Cl2 114.34(9) . . ?
C10 Ru1 Cl2 157.45(8) . . ?
C9 Ru1 Cl2 152.07(8) . . ?
N3 Ru1 Cl1 83.38(7) . . ?
C13 Ru1 Cl1 120.29(9) . . ?
C11 Ru1 Cl1 152.24(9) . . ?
C12 Ru1 Cl1 158.40(8) . . ?
C14 Ru1 Cl1 92.55(8) . . ?
C10 Ru1 Cl1 114.50(8) . . ?
C9 Ru1 Cl1 89.51(8) . . ?
Cl2 Ru1 Cl1 88.05(3) . . ?
C2 N1 N8 101.7(2) . . ?
N1 C2 N3 116.1(3) . . ?
N1 C2 H2 121.9 . . ?
N3 C2 H2 121.9 . . ?
C3A N3 C2 103.6(2) . . ?
C3A N3 Ru1 132.1(2) . . ?
C2 N3 Ru1 124.3(2) . . ?
N4 C3A N3 129.6(3) . . ?
N4 C3A N8 122.7(3) . . ?
N3 C3A N8 107.7(3) . . ?
C5 N4 C3A 116.3(3) . . ?
N4 C5 C6 122.5(3) . . ?
N4 C5 C51 116.6(3) . . ?
C6 C5 C51 120.8(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 N8 114.9(3) . . ?
C6 C7 C71 126.7(3) . . ?
N8 C7 C71 118.3(3) . . ?
C7 N8 C3A 122.4(3) . . ?
C7 N8 N1 126.7(3) . . ?
C3A N8 N1 110.9(2) . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 C15 122.8(3) . . ?
C14 C9 C15 119.4(3) . . ?
C10 C9 Ru1 70.64(17) . . ?
C14 C9 Ru1 69.90(17) . . ?
C15 C9 Ru1 128.4(2) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 Ru1 72.36(17) . . ?
C11 C10 Ru1 70.26(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
Ru1 C10 H10 130.7 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 Ru1 71.48(17) . . ?
C10 C11 Ru1 71.69(17) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
Ru1 C11 H11 129.9 . . ?
C11 C12 C13 117.5(3) . . ?
C11 C12 C16 123.1(3) . . ?
C13 C12 C16 119.5(3) . . ?
C11 C12 Ru1 70.84(17) . . ?
C13 C12 Ru1 70.39(17) . . ?
C16 C12 Ru1 130.4(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 Ru1 72.10(17) . . ?
C12 C13 Ru1 71.49(17) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
Ru1 C13 H13 130.0 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 Ru1 70.69(17) . . ?
C9 C14 Ru1 72.10(16) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
Ru1 C14 H14 130.3 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.7(3) . . ?
C12 C16 C18 108.2(3) . . ?
C17 C16 C18 112.0(3) . . ?
C12 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C51 C52 110.6(3) . . ?
C5 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C7 C71 C72 111.6(3) . . ?
C7 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
C7 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
N8 N1 C2 N3 -0.4(4) . . . . ?
N1 C2 N3 C3A 0.4(4) . . . . ?
N1 C2 N3 Ru1 -178.9(2) . . . . ?
C2 N3 C3A N4 -179.6(3) . . . . ?
Ru1 N3 C3A N4 -0.4(5) . . . . ?
C2 N3 C3A N8 -0.2(3) . . . . ?
Ru1 N3 C3A N8 179.0(2) . . . . ?
N3 C3A N4 C5 -179.1(3) . . . . ?
N8 C3A N4 C5 1.6(4) . . . . ?
C3A N4 C5 C6 0.9(4) . . . . ?
C3A N4 C5 C51 -176.0(3) . . . . ?
N4 C5 C6 C7 -2.5(5) . . . . ?
C51 C5 C6 C7 174.3(3) . . . . ?
C5 C6 C7 N8 1.4(4) . . . . ?
C5 C6 C7 C71 -175.4(3) . . . . ?
C6 C7 N8 C3A 1.0(4) . . . . ?
C71 C7 N8 C3A 178.1(3) . . . . ?
C6 C7 N8 N1 178.5(3) . . . . ?
C71 C7 N8 N1 -4.4(4) . . . . ?
N4 C3A N8 C7 -2.7(5) . . . . ?
N3 C3A N8 C7 177.9(3) . . . . ?
N4 C3A N8 N1 179.5(3) . . . . ?
N3 C3A N8 N1 0.0(3) . . . . ?
C2 N1 N8 C7 -177.5(3) . . . . ?
C2 N1 N8 C3A 0.2(3) . . . . ?
C14 C9 C10 C11 0.8(4) . . . . ?
C15 C9 C10 C11 -176.5(3) . . . . ?
Ru1 C9 C10 C11 -52.6(2) . . . . ?
C14 C9 C10 Ru1 53.4(2) . . . . ?
C15 C9 C10 Ru1 -123.9(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
Ru1 C10 C11 C12 -53.9(3) . . . . ?
C9 C10 C11 Ru1 53.6(2) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
Ru1 C11 C12 C13 -54.5(2) . . . . ?
C10 C11 C12 C16 -179.6(3) . . . . ?
Ru1 C11 C12 C16 126.4(3) . . . . ?
C10 C11 C12 Ru1 54.0(2) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C16 C12 C13 C14 180.0(3) . . . . ?
Ru1 C12 C13 C14 -53.9(3) . . . . ?
C11 C12 C13 Ru1 54.7(2) . . . . ?
C16 C12 C13 Ru1 -126.1(3) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
Ru1 C13 C14 C9 -54.0(2) . . . . ?
C12 C13 C14 Ru1 53.6(3) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C15 C9 C14 C13 176.9(3) . . . . ?
Ru1 C9 C14 C13 53.3(2) . . . . ?
C10 C9 C14 Ru1 -53.8(2) . . . . ?
C15 C9 C14 Ru1 123.6(3) . . . . ?
C11 C12 C16 C17 -29.4(4) . . . . ?
C13 C12 C16 C17 151.5(3) . . . . ?
Ru1 C12 C16 C17 62.9(4) . . . . ?
C11 C12 C16 C18 95.6(4) . . . . ?
C13 C12 C16 C18 -83.5(4) . . . . ?
Ru1 C12 C16 C18 -172.1(2) . . . . ?
N4 C5 C51 C52 82.6(3) . . . . ?
C6 C5 C51 C52 -94.4(3) . . . . ?
C6 C7 C71 C72 95.9(4) . . . . ?
N8 C7 C71 C72 -80.8(4) . . . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.124

