# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_EQ1
_database_code_depnum_ccdc_archive 'CCDC 2514733'
loop_
_audit_author_name
_audit_author_address
'Jaromir Marek'
;Masaryk University
Czech Republic
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H17 Cl6 N2 O2 Ru'
_chemical_formula_weight         523.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

_cell_length_a                   15.33347(12)
_cell_length_b                   8.93579(7)
_cell_length_c                   15.08676(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.3791(9)
_cell_angle_gamma                90
_cell_volume                     1961.69(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    11244
_cell_measurement_theta_min      5.7880
_cell_measurement_theta_max      77.0040

_exptl_crystal_description       Plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             1036
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    14.048
_shelx_estimated_absorpt_T_min   0.227
_shelx_estimated_absorpt_T_max   0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.36042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.712
_oxdiff_exptl_absorpt_empirical_full_max 2.166
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            12194
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.811
_diffrn_reflns_theta_max         77.138
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2075
_reflns_number_gt                2069
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_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)+(0.0306P)²+3.9951P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2075
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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 0.750000 0.54821(2) 0.500000 0.01340(9) Uani 1 2 d S T P . .
Cl1 Cl 0.86496(3) 0.72715(5) 0.51807(3) 0.02023(12) Uani 1 1 d . . . . .
O1 O 0.65298(10) 0.38870(16) 0.48231(10) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.77782(12) 0.54720(18) 0.64010(13) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.66529(14) 0.2469(2) 0.48127(13) 0.0166(4) Uani 1 1 d . . . . .
C2 C 0.750000 0.1755(3) 0.500000 0.0188(5) Uani 1 2 d S T P . .
H2 H 0.750000 0.069231 0.500002 0.023 Uiso 1 2 calc R U P . .
C3 C 0.57845(14) 0.1562(2) 0.45680(15) 0.0215(4) Uani 1 1 d . . . . .
H3A H 0.543235 0.172139 0.390955 0.032 Uiso 1 1 calc R U . . .
H3B H 0.541583 0.187483 0.496099 0.032 Uiso 1 1 calc R U . . .
H3C H 0.593863 0.049887 0.467382 0.032 Uiso 1 1 calc R U . . .
C4 C 0.79746(15) 0.5488(2) 0.71902(15) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.82264(19) 0.5509(3) 0.82065(16) 0.0307(5) Uani 1 1 d . . . . .
H5A H 0.786948 0.475034 0.841112 0.046 Uiso 1 1 calc R U . . .
H5B H 0.809553 0.649902 0.841339 0.046 Uiso 1 1 calc R U . . .
H5C H 0.888337 0.529036 0.847799 0.046 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.57231(5) 0.61153(7) 0.74906(4) 0.03847(16) Uani 1 1 d . . . . .
Cl2_1 Cl 0.61817(4) 0.31369(7) 0.70244(5) 0.03588(15) Uani 1 1 d . . . . .
C1_1 C 0.55832(17) 0.4804(3) 0.65758(17) 0.0299(5) Uani 1 1 d . . . . .
H1A_1 H 0.492216 0.458185 0.628154 0.036 Uiso 1 1 calc R U . . .
H1B_1 H 0.582297 0.522988 0.609280 0.036 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 O1 2.0164(14) . ?
Ru1 O1 2.0164(14) 2_656 ?
Ru1 N1 2.0202(18) . ?
Ru1 N1 2.0202(18) 2_656 ?
Ru1 Cl1 2.3314(5) . ?
Ru1 Cl1 2.3314(5) 2_656 ?
O1 C1 1.282(3) . ?
N1 C4 1.132(3) . ?
C1 C2 1.394(2) . ?
C1 C3 1.502(3) . ?
C4 C5 1.458(3) . ?
Cl1_1 C1_1 1.771(3) . ?
Cl2_1 C1_1 1.768(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O1 90.03(8) . 2_656 ?
O1 Ru1 N1 92.23(6) . . ?
O1 Ru1 N1 87.41(6) 2_656 . ?
O1 Ru1 N1 87.41(6) . 2_656 ?
O1 Ru1 N1 92.23(6) 2_656 2_656 ?
N1 Ru1 N1 179.49(9) . 2_656 ?
O1 Ru1 Cl1 178.02(4) . . ?
O1 Ru1 Cl1 88.30(4) 2_656 . ?
N1 Ru1 Cl1 88.76(5) . . ?
N1 Ru1 Cl1 91.59(5) 2_656 . ?
O1 Ru1 Cl1 88.30(4) . 2_656 ?
O1 Ru1 Cl1 178.02(4) 2_656 2_656 ?
N1 Ru1 Cl1 91.59(5) . 2_656 ?
N1 Ru1 Cl1 88.76(5) 2_656 2_656 ?
Cl1 Ru1 Cl1 93.39(3) . 2_656 ?
C1 O1 Ru1 126.52(13) . . ?
C4 N1 Ru1 176.79(18) . . ?
O1 C1 C2 125.5(2) . . ?
O1 C1 C3 114.44(18) . . ?
C2 C1 C3 120.0(2) . . ?
C1 C2 C1 125.6(3) . 2_656 ?
N1 C4 C5 179.9(3) . . ?
Cl2_1 C1_1 Cl1_1 109.78(13) . . ?

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
C3 H3B Cl1 0.98 2.93 3.816(2) 150.7 6_565 yes
C3 H3C Cl1 0.98 2.95 3.923(2) 175.2 2_646 yes
C5 H5B Cl1 0.98 2.76 3.465(2) 129.5 8_565 yes
C1_1 H1A_1 Cl1 0.99 2.70 3.567(3) 147.1 6_565 yes
C1_1 H1B_1 Cl1 0.99 2.94 3.903(3) 164.1 2_656 yes

_refine_diff_density_max         0.772
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_AX1
_database_code_depnum_ccdc_archive 'CCDC 2514734'
loop_
_audit_author_name
_audit_author_address
'Jaromir Marek'
;Masaryk University
Czech Republic
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H15 Cl4 N2 O2 Ru'
_chemical_formula_weight         438.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   7.70943(12)
_cell_length_b                   8.63316(11)
_cell_length_c                   25.6307(2)
_cell_angle_alpha                86.5353(9)
_cell_angle_beta                 86.7221(10)
_cell_angle_gamma                81.2162(12)
_cell_volume                     1680.82(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.98(10)
_cell_measurement_reflns_used    22834
_cell_measurement_theta_min      5.1800
_cell_measurement_theta_max      77.2810

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    13.404
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.710
_oxdiff_exptl_absorpt_empirical_full_max 1.807
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      119.98(10)

_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39228
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.459
_diffrn_reflns_theta_max         77.747
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6981
_reflns_number_gt                6518
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_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)+(0.0583P)²+2.4568P] 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         6981
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.004
_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
Cl1_1 Cl 0.40420(11) 0.58185(10) 0.90655(3) 0.03601(18) Uani 1 1 d . . . . .
Cl1A_1 Cl 0.97526(11) 0.76416(9) 0.62714(3) 0.03446(17) Uani 1 1 d . . . . .
O1_1 O 0.4050(3) 0.4193(3) 0.80359(9) 0.0303(5) Uani 1 1 d . . . . .
O1A_1 O 0.7237(3) 0.8900(3) 0.71479(8) 0.0269(4) Uani 1 1 d . . . . .
N1_1 N 0.1768(4) 0.6996(3) 0.81143(11) 0.0299(6) Uani 1 1 d . . . . .
N1A_1 N 0.8528(4) 1.1168(3) 0.64777(10) 0.0268(5) Uani 1 1 d . . . . .
C1_1 C 0.4891(4) 0.2805(4) 0.80429(13) 0.0301(7) Uani 1 1 d . . . . .
C1A_1 C 0.6551(4) 0.7792(4) 0.73905(12) 0.0275(6) Uani 1 1 d . . . . .
C3_1 C 0.6306(5) 0.2513(4) 0.76211(14) 0.0370(8) Uani 1 1 d . . . . .
H3A_1 H 0.694764 0.144897 0.767380 0.055 Uiso 1 1 calc R U . . .
H3B_1 H 0.711983 0.327680 0.763372 0.055 Uiso 1 1 calc R U . . .
H3C_1 H 0.577917 0.262189 0.727930 0.055 Uiso 1 1 calc R U . . .
C4_1 C 0.1598(4) 0.8114(4) 0.78596(13) 0.0303(7) Uani 1 1 d . . . . .
C3A_1 C 0.6880(5) 0.7545(4) 0.79629(13) 0.0341(7) Uani 1 1 d . . . . .
H3AA_1 H 0.776034 0.661280 0.801987 0.051 Uiso 1 1 calc R U . . .
H3AB_1 H 0.578286 0.739690 0.815879 0.051 Uiso 1 1 calc R U . . .
H3AC_1 H 0.731142 0.846537 0.808410 0.051 Uiso 1 1 calc R U . . .
C5_1 C 0.1357(5) 0.9566(5) 0.75320(16) 0.0423(9) Uani 1 1 d . . . . .
H5A_1 H 0.242062 0.963325 0.730842 0.063 Uiso 1 1 calc R U . . .
H5B_1 H 0.113428 1.046579 0.775481 0.063 Uiso 1 1 calc R U . . .
H5C_1 H 0.035501 0.957489 0.731267 0.063 Uiso 1 1 calc R U . . .
C4A_1 C 0.9260(4) 1.2171(4) 0.65370(12) 0.0273(6) Uani 1 1 d . . . . .
C5A_1 C 1.0207(5) 1.3465(4) 0.66159(14) 0.0340(7) Uani 1 1 d . . . . .
H5AA_1 H 1.124287 1.340940 0.637362 0.051 Uiso 1 1 calc R U . . .
H5AB_1 H 1.057996 1.339506 0.697685 0.051 Uiso 1 1 calc R U . . .
H5AC_1 H 0.943736 1.446297 0.655037 0.051 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.7924(2) 0.38930(15) 0.53931(6) 0.0706(3) Uani 1 1 d . . . . .
Cl2_3 Cl 0.68754(19) 0.65675(16) 0.46726(4) 0.0633(3) Uani 1 1 d . . . . .
C1_3 C 0.7744(8) 0.5918(5) 0.52780(18) 0.0589(12) Uani 1 1 d . . . . .
H1A_3 H 0.892103 0.623493 0.529140 0.071 Uiso 1 1 calc R U . . .
H1B_3 H 0.698051 0.643951 0.555980 0.071 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.7816(2) 0.23302(16) 0.97773(4) 0.0661(3) Uani 1 1 d . . . . .
Cl2_4 Cl 0.88040(18) 0.00896(14) 0.89535(5) 0.0632(3) Uani 1 1 d . . . . .
C1_4 C 0.8278(6) 0.2085(5) 0.91058(16) 0.0455(9) Uani 1 1 d . . . . .
H1A_4 H 0.927570 0.263915 0.898801 0.055 Uiso 1 1 calc R U . . .
H1B_4 H 0.724415 0.257375 0.891089 0.055 Uiso 1 1 calc R U . . .
Ru1 Ru 0.20777(3) 0.49099(3) 0.85448(2) 0.02355(8) Uani 1 1 d . . . . .
Ru1A Ru 0.71425(3) 0.93732(3) 0.63751(2) 0.02308(8) Uani 1 1 d . . . . .
Cl1 Cl 0.01821(11) 0.39151(10) 0.80168(3) 0.03468(18) Uani 1 1 d . . . . .
Cl1A Cl 0.45052(10) 1.10829(9) 0.64871(3) 0.03176(16) Uani 1 1 d . . . . .
O1 O 0.2345(3) 0.2872(3) 0.89694(9) 0.0292(5) Uani 1 1 d . . . . .
O1A O 0.5762(3) 0.7658(3) 0.62637(9) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.0061(4) 0.5673(3) 0.90628(10) 0.0291(6) Uani 1 1 d . . . . .
N1A N 0.7152(4) 0.9892(3) 0.55842(10) 0.0310(6) Uani 1 1 d . . . . .
C1 C 0.3439(5) 0.1661(4) 0.88438(14) 0.0331(7) Uani 1 1 d . . . . .
C2 C 0.4573(5) 0.1596(4) 0.84045(15) 0.0380(8) Uani 1 1 d . . . . .
H2 H 0.522223 0.059311 0.834090 0.046 Uiso 1 1 calc R U . . .
C1A C 0.5231(4) 0.6750(4) 0.66415(13) 0.0282(6) Uani 1 1 d . . . . .
C3 C 0.3445(6) 0.0265(4) 0.92220(17) 0.0473(10) Uani 1 1 d . . . . .
H3A H 0.226992 0.027370 0.939024 0.071 Uiso 1 1 calc R U . . .
H3B H 0.429417 0.030857 0.948913 0.071 Uiso 1 1 calc R U . . .
H3C H 0.377553 -0.069956 0.903391 0.071 Uiso 1 1 calc R U . . .
C2A C 0.5565(5) 0.6807(4) 0.71643(13) 0.0319(7) Uani 1 1 d . . . . .
H2A H 0.505924 0.608447 0.739825 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1017(4) 0.6087(4) 0.93653(12) 0.0295(7) Uani 1 1 d . . . . .
C3A C 0.4183(5) 0.5563(4) 0.64737(16) 0.0401(8) Uani 1 1 d . . . . .
H3AA H 0.329562 0.607427 0.623476 0.060 Uiso 1 1 calc R U . . .
H3AB H 0.359962 0.510131 0.678174 0.060 Uiso 1 1 calc R U . . .
H3AC H 0.496495 0.473644 0.629476 0.060 Uiso 1 1 calc R U . . .
C5 C -0.2382(5) 0.6626(5) 0.97565(14) 0.0390(8) Uani 1 1 d . . . . .
H5A H -0.330144 0.737054 0.958979 0.058 Uiso 1 1 calc R U . . .
H5B H -0.187176 0.714497 1.002754 0.058 Uiso 1 1 calc R U . . .
H5C H -0.289162 0.572697 0.991573 0.058 Uiso 1 1 calc R U . . .
C4A C 0.7190(5) 1.0245(4) 0.51528(13) 0.0346(7) Uani 1 1 d . . . . .
C5A C 0.7244(6) 1.0726(6) 0.45969(15) 0.0499(10) Uani 1 1 d . . . . .
H5AA H 0.842783 1.093520 0.448674 0.075 Uiso 1 1 calc R U . . .
H5AB H 0.639667 1.167955 0.453662 0.075 Uiso 1 1 calc R U . . .
H5AC H 0.694330 0.988549 0.439424 0.075 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
Cl1_1 Ru1 2.3259(8) . ?
Cl1A_1 Ru1A 2.3287(8) . ?
O1_1 C1_1 1.272(4) . ?
O1_1 Ru1 1.995(2) . ?
O1A_1 C1A_1 1.275(4) . ?
O1A_1 Ru1A 2.001(2) . ?
N1_1 C4_1 1.126(4) . ?
N1_1 Ru1 2.044(3) . ?
N1A_1 C4A_1 1.125(4) . ?
N1A_1 Ru1A 2.049(3) . ?
C1_1 C2 1.394(5) . ?
C1_1 C3_1 1.496(4) . ?
C1A_1 C2A 1.394(5) . ?
C1A_1 C3A_1 1.500(4) . ?
C4_1 C5_1 1.460(5) . ?
C4A_1 C5A_1 1.455(5) . ?
Cl1_3 C1_3 1.741(5) . ?
Cl2_3 C1_3 1.752(5) . ?
Cl1_4 C1_4 1.756(4) . ?
Cl2_4 C1_4 1.771(4) . ?
Ru1 O1 2.002(2) . ?
Ru1 N1 2.042(3) . ?
Ru1 Cl1 2.3355(8) . ?
Ru1A O1A 1.994(2) . ?
Ru1A N1A 2.049(3) . ?
Ru1A Cl1A 2.3373(8) . ?
O1 C1 1.284(4) . ?
O1A C1A 1.296(4) . ?
N1 C4 1.135(4) . ?
N1A C4A 1.129(4) . ?
C1 C2 1.384(5) . ?
C1 C3 1.500(5) . ?
C1A C2A 1.384(5) . ?
C1A C3A 1.495(5) . ?
C4 C5 1.454(5) . ?
C4A C5A 1.460(5) . ?

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
C1_1 O1_1 Ru1 123.8(2) . . ?
C1A_1 O1A_1 Ru1A 123.8(2) . . ?
C4_1 N1_1 Ru1 177.3(3) . . ?
C4A_1 N1A_1 Ru1A 178.7(3) . . ?
O1_1 C1_1 C2 124.9(3) . . ?
O1_1 C1_1 C3_1 115.0(3) . . ?
C2 C1_1 C3_1 120.0(3) . . ?
O1A_1 C1A_1 C2A 125.3(3) . . ?
O1A_1 C1A_1 C3A_1 115.8(3) . . ?
C2A C1A_1 C3A_1 118.9(3) . . ?
N1_1 C4_1 C5_1 179.3(4) . . ?
N1A_1 C4A_1 C5A_1 179.8(4) . . ?
Cl1_3 C1_3 Cl2_3 113.0(3) . . ?
Cl1_4 C1_4 Cl2_4 112.9(2) . . ?
O1_1 Ru1 O1 93.86(9) . . ?
O1_1 Ru1 N1 179.27(10) . . ?
O1 Ru1 N1 86.84(10) . . ?
O1_1 Ru1 N1_1 86.85(10) . . ?
O1 Ru1 N1_1 179.20(10) . . ?
N1 Ru1 N1_1 92.46(11) . . ?
O1_1 Ru1 Cl1_1 89.92(7) . . ?
O1 Ru1 Cl1_1 89.74(7) . . ?
N1 Ru1 Cl1_1 89.86(8) . . ?
N1_1 Ru1 Cl1_1 90.65(9) . . ?
O1_1 Ru1 Cl1 88.48(7) . . ?
O1 Ru1 Cl1 88.97(7) . . ?
N1 Ru1 Cl1 91.76(8) . . ?
N1_1 Ru1 Cl1 90.66(9) . . ?
Cl1_1 Ru1 Cl1 177.88(3) . . ?
O1A Ru1A O1A_1 94.02(9) . . ?
O1A Ru1A N1A_1 178.71(10) . . ?
O1A_1 Ru1A N1A_1 86.97(10) . . ?
O1A Ru1A N1A 88.17(10) . . ?
O1A_1 Ru1A N1A 177.46(10) . . ?
N1A_1 Ru1A N1A 90.86(11) . . ?
O1A Ru1A Cl1A_1 90.38(7) . . ?
O1A_1 Ru1A Cl1A_1 88.25(7) . . ?
N1A_1 Ru1A Cl1A_1 90.47(8) . . ?
N1A Ru1A Cl1A_1 90.45(9) . . ?
O1A Ru1A Cl1A 89.01(7) . . ?
O1A_1 Ru1A Cl1A 91.20(7) . . ?
N1A_1 Ru1A Cl1A 90.14(8) . . ?
N1A Ru1A Cl1A 90.12(9) . . ?
Cl1A_1 Ru1A Cl1A 179.15(3) . . ?
C1 O1 Ru1 123.5(2) . . ?
C1A O1A Ru1A 123.2(2) . . ?
C4 N1 Ru1 177.4(3) . . ?
C4A N1A Ru1A 176.5(3) . . ?
O1 C1 C2 124.8(3) . . ?
O1 C1 C3 114.7(3) . . ?
C2 C1 C3 120.5(3) . . ?
C1 C2 C1_1 128.7(3) . . ?
O1A C1A C2A 125.5(3) . . ?
O1A C1A C3A 114.5(3) . . ?
C2A C1A C3A 120.0(3) . . ?
C1A C2A C1A_1 128.1(3) . . ?
N1 C4 C5 179.2(4) . . ?
N1A C4A C5A 179.1(4) . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.107

