# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_namiko152
_audit_block_doi                 10.5517/ccdc.csd.cc27zyry
_database_code_depnum_ccdc_archive 'CCDC 2085331'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-05-23 deposited with the CCDC.	2023-05-22 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         'C31 H40 Cl2 N2 Ru'
_chemical_formula_sum            'C31 H40 Cl2 N2 Ru'
_chemical_formula_weight         612.62

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.5940(5)
_cell_length_b                   12.6166(5)
_cell_length_c                   22.3958(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.492(4)
_cell_angle_gamma                90
_cell_volume                     3260.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16910
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      28.05

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            20762
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.765
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5782
_reflns_number_gt                2590
_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       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_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)+(0.0592P)²] 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         5782
_refine_ls_number_parameters     384
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45500(5) 0.16008(6) 0.30467(4) 0.0734(3) Uani 1 1 d . . . . .
Cl1 Cl 0.34007(19) 0.1423(3) 0.20973(12) 0.1087(9) Uani 1 1 d . . . . .
Cl2 Cl 0.37867(19) -0.01413(19) 0.32518(13) 0.0917(8) Uani 1 1 d . . . . .
N1 N 0.6512(6) 0.1251(6) 0.2207(4) 0.083(2) Uani 1 1 d D U . . .
N2 N 0.6770(6) 0.0232(6) 0.2997(4) 0.076(2) Uani 1 1 d . . . . .
C1 C 0.6005(7) 0.0950(7) 0.2713(4) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.7612(7) 0.0756(7) 0.2199(5) 0.075(2) Uani 1 1 d . . . . .
C3 C 0.8479(8) 0.0895(9) 0.1814(5) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.839001 0.137739 0.149842 0.118 Uiso 1 1 calc R U . . .
C4 C 0.9476(8) 0.0291(11) 0.1918(6) 0.106(4) Uani 1 1 d . . . . .
C5 C 1.0421(8) 0.0420(12) 0.1505(6) 0.146(5) Uani 1 1 d . . . . .
H5A H 1.019800 0.095323 0.121081 0.219 Uiso 1 1 calc R U . . .
H5B H 1.053980 -0.024089 0.130791 0.219 Uiso 1 1 calc R U . . .
H5C H 1.112550 0.062998 0.173467 0.219 Uiso 1 1 calc R U . . .
C6 C 0.9604(7) -0.0382(11) 0.2414(6) 0.105(4) Uani 1 1 d . . . . .
C7 C 1.0686(8) -0.1077(11) 0.2533(6) 0.138(5) Uani 1 1 d . . . . .
H7A H 1.056522 -0.158241 0.284177 0.207 Uiso 1 1 calc R U . . .
H7B H 1.134028 -0.063896 0.266112 0.207 Uiso 1 1 calc R U . . .
H7C H 1.082874 -0.144447 0.217255 0.207 Uiso 1 1 calc R U . . .
C8 C 0.8756(8) -0.0480(8) 0.2793(5) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.884915 -0.094286 0.311774 0.111 Uiso 1 1 calc R U . . .
C9 C 0.7751(7) 0.0122(8) 0.2689(5) 0.077(3) Uani 1 1 d . . . . .
C10 C 0.6035(8) 0.1938(8) 0.1738(5) 0.098(2) Uani 1 1 d D U . . .
H10A H 0.650522 0.257517 0.176265 0.117 Uiso 0.591(12) 1 calc R U P A 1
H10B H 0.527274 0.214416 0.184122 0.117 Uiso 0.591(12) 1 calc R U P A 1
H10C H 0.666158 0.238351 0.162658 0.117 Uiso 0.409(12) 1 calc R U P A 2
H10D H 0.548750 0.240106 0.191087 0.117 Uiso 0.409(12) 1 calc R U P A 2
C11A C 0.5895(13) 0.1626(10) 0.1098(6) 0.104(3) Uani 0.591(12) 1 d D U P A 1
H11A H 0.661454 0.168967 0.090363 0.124 Uiso 0.591(12) 1 calc R U P A 1
C12A C 0.4856(15) 0.2240(14) 0.0754(8) 0.115(5) Uani 0.591(12) 1 d D U P A 1
H12A H 0.413848 0.192006 0.083937 0.172 Uiso 0.591(12) 1 calc R U P A 1
H12B H 0.492266 0.220968 0.033044 0.172 Uiso 0.591(12) 1 calc R U P A 1
H12C H 0.487069 0.296658 0.088235 0.172 Uiso 0.591(12) 1 calc R U P A 1
C13A C 0.5388(16) 0.0483(11) 0.1064(8) 0.113(4) Uani 0.591(12) 1 d D U P A 1
H13A H 0.595760 -0.000566 0.123927 0.169 Uiso 0.591(12) 1 calc R U P A 1
H13B H 0.518117 0.029557 0.065208 0.169 Uiso 0.591(12) 1 calc R U P A 1
H13C H 0.471150 0.045471 0.127947 0.169 Uiso 0.591(12) 1 calc R U P A 1
C11B C 0.5435(16) 0.1501(12) 0.1170(6) 0.106(3) Uani 0.409(12) 1 d D U P A 2
H11B H 0.467192 0.120185 0.122303 0.127 Uiso 0.409(12) 1 calc R U P A 2
C12B C 0.623(2) 0.0715(17) 0.0864(10) 0.112(5) Uani 0.409(12) 1 d D U P A 2
H12D H 0.691489 0.108073 0.076358 0.168 Uiso 0.409(12) 1 calc R U P A 2
H12E H 0.582331 0.043617 0.050525 0.168 Uiso 0.409(12) 1 calc R U P A 2
H12F H 0.645356 0.014384 0.113429 0.168 Uiso 0.409(12) 1 calc R U P A 2
C13B C 0.538(2) 0.2428(16) 0.0704(9) 0.109(5) Uani 0.409(12) 1 d D U P A 2
H13D H 0.587337 0.299591 0.085793 0.163 Uiso 0.409(12) 1 calc R U P A 2
H13E H 0.459786 0.267879 0.063335 0.163 Uiso 0.409(12) 1 calc R U P A 2
H13F H 0.563742 0.217729 0.033387 0.163 Uiso 0.409(12) 1 calc R U P A 2
C14 C 0.6648(7) -0.0344(8) 0.3541(5) 0.084(3) Uani 1 1 d . . . . .
H14A H 0.694652 -0.105525 0.349599 0.101 Uiso 1 1 calc R U . . .
H14B H 0.582894 -0.040646 0.359047 0.101 Uiso 1 1 calc R U . . .
C15 C 0.7238(9) 0.0125(8) 0.4093(5) 0.082(3) Uani 1 1 d . . . . .
C16 C 0.8263(8) 0.0674(10) 0.4116(5) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.862708 0.078085 0.376859 0.134 Uiso 1 1 calc R U . . .
C17 C 0.8743(10) 0.1061(12) 0.4651(7) 0.133(5) Uani 1 1 d . . . . .
H17 H 0.942838 0.144627 0.465860 0.159 Uiso 1 1 calc R U . . .
C18 C 0.8252(14) 0.0903(11) 0.5185(6) 0.120(4) Uani 1 1 d . . . . .
C19 C 0.8854(13) 0.1339(13) 0.5765(6) 0.183(7) Uani 1 1 d . . . . .
H19A H 0.830186 0.171152 0.598028 0.274 Uiso 1 1 calc R U . . .
H19B H 0.945907 0.181546 0.567574 0.274 Uiso 1 1 calc R U . . .
H19C H 0.918039 0.076432 0.600648 0.274 Uiso 1 1 calc R U . . .
C20 C 0.7191(14) 0.0392(11) 0.5143(7) 0.129(4) Uani 1 1 d . . . . .
H20 H 0.678896 0.032472 0.548133 0.154 Uiso 1 1 calc R U . . .
C21 C 0.6740(10) -0.0010(8) 0.4613(6) 0.107(4) Uani 1 1 d . . . . .
H21 H 0.605577 -0.039812 0.460256 0.129 Uiso 1 1 calc R U . . .
C22 C 0.6831(7) 0.3315(9) 0.3195(5) 0.111(4) Uani 1 1 d . . . . .
H22A H 0.682292 0.340353 0.276914 0.166 Uiso 1 1 calc R U . . .
H22B H 0.738121 0.277682 0.332837 0.166 Uiso 1 1 calc R U . . .
H22C H 0.704496 0.397225 0.339190 0.166 Uiso 1 1 calc R U . . .
C23 C 0.5631(8) 0.2988(8) 0.3348(5) 0.082(3) Uani 1 1 d . . . . .
C24 C 0.5526(7) 0.2299(8) 0.3840(5) 0.087(3) Uani 1 1 d . . . . .
H24 H 0.618256 0.205919 0.407275 0.104 Uiso 1 1 calc R U . . .
C25 C 0.4421(8) 0.1985(7) 0.3971(5) 0.090(3) Uani 1 1 d . . . . .
H25 H 0.436125 0.148412 0.427129 0.108 Uiso 1 1 calc R U . . .
C26 C 0.3405(8) 0.2389(8) 0.3672(6) 0.096(3) Uani 1 1 d D U . . .
C27 C 0.3529(8) 0.3036(7) 0.3184(5) 0.089(3) Uani 1 1 d . . . . .
H27 H 0.286520 0.329607 0.296615 0.107 Uiso 1 1 calc R U . . .
C28 C 0.4631(8) 0.3319(7) 0.2999(5) 0.090(3) Uani 1 1 d . . . . .
H28 H 0.468383 0.371607 0.265343 0.108 Uiso 1 1 calc R U . . .
C29 C 0.2225(8) 0.2062(9) 0.3860(5) 0.107(3) Uani 1 1 d D U . . .
H29A H 0.233267 0.145435 0.413218 0.129 Uiso 0.58(4) 1 calc R U P B 1
H29B H 0.226020 0.129502 0.392845 0.129 Uiso 0.42(4) 1 calc R U P B 2
C30A C 0.1753(17) 0.3022(18) 0.4214(16) 0.128(6) Uani 0.58(4) 1 d D U P B 1
H30A H 0.224806 0.313600 0.457668 0.192 Uiso 0.58(4) 1 calc R U P B 1
H30B H 0.098207 0.286779 0.431010 0.192 Uiso 0.58(4) 1 calc R U P B 1
H30C H 0.174256 0.364829 0.396954 0.192 Uiso 0.58(4) 1 calc R U P B 1
C31A C 0.1355(12) 0.176(2) 0.3335(7) 0.109(5) Uani 0.58(4) 1 d D U P B 1
H31A H 0.124356 0.234641 0.306347 0.164 Uiso 0.58(4) 1 calc R U P B 1
H31B H 0.062983 0.157483 0.348141 0.164 Uiso 0.58(4) 1 calc R U P B 1
H31C H 0.164409 0.116179 0.312834 0.164 Uiso 0.58(4) 1 calc R U P B 1
C30B C 0.207(2) 0.258(3) 0.4477(12) 0.121(6) Uani 0.42(4) 1 d D U P B 2
H30D H 0.259463 0.226647 0.478190 0.182 Uiso 0.42(4) 1 calc R U P B 2
H30E H 0.128543 0.247705 0.457295 0.182 Uiso 0.42(4) 1 calc R U P B 2
H30F H 0.222156 0.332975 0.445646 0.182 Uiso 0.42(4) 1 calc R U P B 2
C31B C 0.1216(11) 0.226(3) 0.3399(10) 0.112(6) Uani 0.42(4) 1 d D U P B 2
H31D H 0.105131 0.300067 0.337587 0.168 Uiso 0.42(4) 1 calc R U P B 2
H31E H 0.054844 0.188237 0.351201 0.168 Uiso 0.42(4) 1 calc R U P B 2
H31F H 0.140373 0.200610 0.301507 0.168 Uiso 0.42(4) 1 calc R U P B 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 C1 2.079(9) . ?
Ru1 C25 2.146(11) . ?
Ru1 C28 2.172(9) . ?
Ru1 C24 2.198(9) . ?
Ru1 C27 2.201(9) . ?
Ru1 C23 2.220(9) . ?
Ru1 C26 2.251(10) . ?
Ru1 Cl1 2.409(3) . ?
Ru1 Cl2 2.429(2) . ?
N1 C1 1.378(11) . ?
N1 C2 1.422(10) . ?
N1 C10 1.432(11) . ?
N2 C1 1.380(10) . ?
N2 C9 1.392(10) . ?
N2 C14 1.437(11) . ?
C2 C9 1.354(12) . ?
C2 C3 1.397(12) . ?
C3 C4 1.386(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.395(15) . ?
C4 C5 1.507(13) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.366(14) . ?
C6 C7 1.532(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.392(12) . ?
C8 H8 0.9300 . ?
C10 C11A 1.481(15) . ?
C10 C11B 1.496(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11A C13A 1.556(13) . ?
C11A C12A 1.571(13) . ?
C11A H11A 0.9800 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C11B C12B 1.559(13) . ?
C11B C13B 1.565(13) . ?
C11B H11B 0.9800 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14 C15 1.479(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C21 1.359(13) . ?
C15 C16 1.371(13) . ?
C16 C17 1.363(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(16) . ?
C17 H17 0.9300 . ?
C18 C20 1.384(17) . ?
C18 C19 1.518(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.351(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.520(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.398(12) . ?
C23 C24 1.419(13) . ?
C24 C25 1.398(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(13) . ?
C26 C29 1.526(13) . ?
C27 C28 1.425(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C31B 1.504(16) . ?
C29 C31A 1.523(16) . ?
C29 C30B 1.557(16) . ?
C29 C30A 1.574(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 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
C1 Ru1 C25 124.8(3) . . ?
C1 Ru1 C28 109.6(4) . . ?
C25 Ru1 C28 80.1(4) . . ?
C1 Ru1 C24 94.4(3) . . ?
C25 Ru1 C24 37.5(3) . . ?
C28 Ru1 C24 67.6(4) . . ?
C1 Ru1 C27 147.2(4) . . ?
C25 Ru1 C27 65.9(4) . . ?
C28 Ru1 C27 38.0(3) . . ?
C24 Ru1 C27 78.5(4) . . ?
C1 Ru1 C23 88.1(3) . . ?
C25 Ru1 C23 67.5(4) . . ?
C28 Ru1 C23 37.1(3) . . ?
C24 Ru1 C23 37.5(3) . . ?
C27 Ru1 C23 66.7(3) . . ?
C1 Ru1 C26 161.0(4) . . ?
C25 Ru1 C26 36.9(3) . . ?
C28 Ru1 C26 67.7(4) . . ?
C24 Ru1 C26 66.9(3) . . ?
C27 Ru1 C26 36.2(3) . . ?
C23 Ru1 C26 79.2(4) . . ?
C1 Ru1 Cl1 92.6(3) . . ?
C25 Ru1 Cl1 142.1(3) . . ?
C28 Ru1 Cl1 94.2(3) . . ?
C24 Ru1 Cl1 161.7(3) . . ?
C27 Ru1 Cl1 86.6(3) . . ?
C23 Ru1 Cl1 126.2(3) . . ?
C26 Ru1 Cl1 106.3(3) . . ?
C1 Ru1 Cl2 91.9(2) . . ?
C25 Ru1 Cl2 87.8(2) . . ?
C28 Ru1 Cl2 158.4(3) . . ?
C24 Ru1 Cl2 112.2(3) . . ?
C27 Ru1 Cl2 120.5(3) . . ?
C23 Ru1 Cl2 149.4(3) . . ?
C26 Ru1 Cl2 92.0(3) . . ?
Cl1 Ru1 Cl2 84.37(10) . . ?
C1 N1 C2 110.1(8) . . ?
C1 N1 C10 127.2(7) . . ?
C2 N1 C10 122.7(8) . . ?
C1 N2 C9 110.9(8) . . ?
C1 N2 C14 127.7(8) . . ?
C9 N2 C14 121.4(7) . . ?
N1 C1 N2 104.7(7) . . ?
N1 C1 Ru1 127.7(6) . . ?
N2 C1 Ru1 127.0(7) . . ?
C9 C2 C3 122.5(9) . . ?
C9 C2 N1 106.7(8) . . ?
C3 C2 N1 130.7(10) . . ?
C4 C3 C2 117.7(11) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C6 119.5(9) . . ?
C3 C4 C5 118.7(12) . . ?
C6 C4 C5 121.7(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 121.5(9) . . ?
C8 C6 C7 117.7(13) . . ?
C4 C6 C7 120.7(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 119.1(10) . . ?
C6 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C2 C9 C8 119.5(9) . . ?
C2 C9 N2 107.6(8) . . ?
C8 C9 N2 132.9(10) . . ?
N1 C10 C11A 123.3(8) . . ?
N1 C10 C11B 121.1(8) . . ?
N1 C10 H10A 106.5 . . ?
C11A C10 H10A 106.5 . . ?
N1 C10 H10B 106.5 . . ?
C11A C10 H10B 106.5 . . ?
H10A C10 H10B 106.5 . . ?
N1 C10 H10C 107.0 . . ?
C11B C10 H10C 107.0 . . ?
N1 C10 H10D 107.0 . . ?
C11B C10 H10D 107.0 . . ?
H10C C10 H10D 106.8 . . ?
C10 C11A C13A 107.4(10) . . ?
C10 C11A C12A 110.5(11) . . ?
C13A C11A C12A 99.5(11) . . ?
C10 C11A H11A 112.8 . . ?
C13A C11A H11A 112.8 . . ?
C12A C11A H11A 112.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10 C11B C12B 111.2(11) . . ?
C10 C11B C13B 106.1(11) . . ?
C12B C11B C13B 99.8(12) . . ?
C10 C11B H11B 112.9 . . ?
C12B C11B H11B 112.9 . . ?
C13B C11B H11B 112.9 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N2 C14 C15 115.5(8) . . ?
N2 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C21 C15 C16 118.0(11) . . ?
C21 C15 C14 117.7(10) . . ?
C16 C15 C14 124.3(10) . . ?
C17 C16 C15 119.6(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 122.6(12) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C20 C18 C17 116.4(12) . . ?
C20 C18 C19 123.9(15) . . ?
C17 C18 C19 119.5(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 120.1(13) . . ?
C21 C20 H20 120.0 . . ?
C18 C20 H20 120.0 . . ?
C20 C21 C15 123.1(12) . . ?
C20 C21 H21 118.5 . . ?
C15 C21 H21 118.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 119.2(9) . . ?
C28 C23 C22 121.4(10) . . ?
C24 C23 C22 119.3(9) . . ?
C28 C23 Ru1 69.6(5) . . ?
C24 C23 Ru1 70.4(5) . . ?
C22 C23 Ru1 130.4(7) . . ?
C25 C24 C23 119.0(9) . . ?
C25 C24 Ru1 69.2(6) . . ?
C23 C24 Ru1 72.1(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
Ru1 C24 H24 130.7 . . ?
C26 C25 C24 123.0(10) . . ?
C26 C25 Ru1 75.7(7) . . ?
C24 C25 Ru1 73.3(6) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
Ru1 C25 H25 124.1 . . ?
C27 C26 C25 116.7(9) . . ?
C27 C26 C29 122.7(9) . . ?
C25 C26 C29 120.5(10) . . ?
C27 C26 Ru1 69.9(6) . . ?
C25 C26 Ru1 67.4(6) . . ?
C29 C26 Ru1 130.5(7) . . ?
C26 C27 C28 122.7(9) . . ?
C26 C27 Ru1 73.9(6) . . ?
C28 C27 Ru1 69.9(5) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
Ru1 C27 H27 130.3 . . ?
C23 C28 C27 118.9(9) . . ?
C23 C28 Ru1 73.3(5) . . ?
C27 C28 Ru1 72.1(5) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
Ru1 C28 H28 125.8 . . ?
C31B C29 C26 115.2(10) . . ?
C31A C29 C26 113.6(10) . . ?
C31B C29 C30B 113.0(12) . . ?
C26 C29 C30B 108.4(10) . . ?
C31A C29 C30A 110.2(11) . . ?
C26 C29 C30A 107.1(9) . . ?
C31A C29 H29A 108.6 . . ?
C26 C29 H29A 108.6 . . ?
C30A C29 H29A 108.6 . . ?
C31B C29 H29B 106.6 . . ?
C26 C29 H29B 106.6 . . ?
C30B C29 H29B 106.6 . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 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
C2 N1 C1 N2 -2.8(9) . . . . ?
C10 N1 C1 N2 175.8(8) . . . . ?
C2 N1 C1 Ru1 168.5(6) . . . . ?
C10 N1 C1 Ru1 -12.9(13) . . . . ?
C9 N2 C1 N1 2.4(9) . . . . ?
C14 N2 C1 N1 -178.6(8) . . . . ?
C9 N2 C1 Ru1 -169.0(6) . . . . ?
C14 N2 C1 Ru1 10.1(12) . . . . ?
C1 N1 C2 C9 2.3(10) . . . . ?
C10 N1 C2 C9 -176.5(8) . . . . ?
C1 N1 C2 C3 -173.1(9) . . . . ?
C10 N1 C2 C3 8.2(15) . . . . ?
C9 C2 C3 C4 5.3(15) . . . . ?
N1 C2 C3 C4 180.0(9) . . . . ?
C2 C3 C4 C6 -3.4(16) . . . . ?
C2 C3 C4 C5 179.5(10) . . . . ?
C3 C4 C6 C8 1.6(18) . . . . ?
C5 C4 C6 C8 178.6(10) . . . . ?
C3 C4 C6 C7 178.8(10) . . . . ?
C5 C4 C6 C7 -4.2(18) . . . . ?
C4 C6 C8 C9 -1.3(16) . . . . ?
C7 C6 C8 C9 -178.5(9) . . . . ?
C3 C2 C9 C8 -5.0(14) . . . . ?
N1 C2 C9 C8 179.2(8) . . . . ?
C3 C2 C9 N2 175.1(8) . . . . ?
N1 C2 C9 N2 -0.7(10) . . . . ?
C6 C8 C9 C2 2.9(14) . . . . ?
C6 C8 C9 N2 -177.3(10) . . . . ?
C1 N2 C9 C2 -1.1(10) . . . . ?
C14 N2 C9 C2 179.8(8) . . . . ?
C1 N2 C9 C8 179.1(9) . . . . ?
C14 N2 C9 C8 0.0(15) . . . . ?
C1 N1 C10 C11A -124.2(11) . . . . ?
C2 N1 C10 C11A 54.3(13) . . . . ?
C1 N1 C10 C11B -97.1(13) . . . . ?
C2 N1 C10 C11B 81.3(13) . . . . ?
N1 C10 C11A C13A 44.2(14) . . . . ?
N1 C10 C11A C12A 151.8(11) . . . . ?
N1 C10 C11B C12B -55.4(15) . . . . ?
N1 C10 C11B C13B -163.0(12) . . . . ?
C1 N2 C14 C15 -96.8(10) . . . . ?
C9 N2 C14 C15 82.2(11) . . . . ?
N2 C14 C15 C21 147.5(9) . . . . ?
N2 C14 C15 C16 -33.5(13) . . . . ?
C21 C15 C16 C17 0.0(17) . . . . ?
C14 C15 C16 C17 -179.0(11) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C20 -5(2) . . . . ?
C16 C17 C18 C19 178.6(13) . . . . ?
C17 C18 C20 C21 6.0(19) . . . . ?
C19 C18 C20 C21 -177.2(12) . . . . ?
C18 C20 C21 C15 -4.9(19) . . . . ?
C16 C15 C21 C20 1.7(17) . . . . ?
C14 C15 C21 C20 -179.2(10) . . . . ?
C28 C23 C24 C25 -1.3(14) . . . . ?
C22 C23 C24 C25 -178.8(9) . . . . ?
Ru1 C23 C24 C25 -52.7(8) . . . . ?
C28 C23 C24 Ru1 51.4(8) . . . . ?
C22 C23 C24 Ru1 -126.1(9) . . . . ?
C23 C24 C25 C26 -5.7(15) . . . . ?
Ru1 C24 C25 C26 -59.8(10) . . . . ?
C23 C24 C25 Ru1 54.1(8) . . . . ?
C24 C25 C26 C27 7.4(16) . . . . ?
Ru1 C25 C26 C27 -51.3(9) . . . . ?
C24 C25 C26 C29 -176.5(9) . . . . ?
Ru1 C25 C26 C29 124.8(9) . . . . ?
C24 C25 C26 Ru1 58.7(9) . . . . ?
C25 C26 C27 C28 -2.3(15) . . . . ?
C29 C26 C27 C28 -178.3(9) . . . . ?
Ru1 C26 C27 C28 -52.4(9) . . . . ?
C25 C26 C27 Ru1 50.1(9) . . . . ?
C29 C26 C27 Ru1 -125.9(10) . . . . ?
C24 C23 C28 C27 6.0(14) . . . . ?
C22 C23 C28 C27 -176.6(9) . . . . ?
Ru1 C23 C28 C27 57.8(8) . . . . ?
C24 C23 C28 Ru1 -51.8(8) . . . . ?
C22 C23 C28 Ru1 125.6(9) . . . . ?
C26 C27 C28 C23 -4.3(15) . . . . ?
Ru1 C27 C28 C23 -58.5(8) . . . . ?
C26 C27 C28 Ru1 54.2(9) . . . . ?
C27 C26 C29 C31B 15(2) . . . . ?
C25 C26 C29 C31B -161(2) . . . . ?
Ru1 C26 C29 C31B -76(2) . . . . ?
C27 C26 C29 C31A 42.5(19) . . . . ?
C25 C26 C29 C31A -133.3(16) . . . . ?
Ru1 C26 C29 C31A -48.1(18) . . . . ?
C27 C26 C29 C30B -113(2) . . . . ?
C25 C26 C29 C30B 71(2) . . . . ?
Ru1 C26 C29 C30B 156(2) . . . . ?
C27 C26 C29 C30A -79.4(19) . . . . ?
C25 C26 C29 C30A 104.7(18) . . . . ?
Ru1 C26 C29 C30A -170.1(17) . . . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.076

