# 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 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_namiko214
_database_code_depnum_ccdc_archive 'CCDC 2061420'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-11 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         'C25 H35 Cl2 N3 O Ru'
_chemical_formula_sum            'C25 H35 Cl2 N3 O Ru'
_chemical_formula_weight         565.53

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.1547(13)
_cell_length_b                   31.1547(13)
_cell_length_c                   14.2193(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11952.4(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    35872
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      28.17

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             5256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.620
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_T_max  0.9533
_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            33633
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         27.767
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6223
_reflns_number_gt                4494
_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    'SHELXT-2018/2 (Sheldrick, 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)+(0.0675P)²+1.4531P] 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         6223
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.44855(2) 0.48345(2) 0.17268(2) 0.03555(11) Uani 1 1 d . . . . .
Cl1 Cl 0.50470(5) 0.57221(4) 0.17170(8) 0.0523(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51962(4) 0.47322(5) 0.20359(8) 0.0511(3) Uani 1 1 d . . . . .
O1 O 0.2932(2) 0.5676(2) 0.4732(5) 0.120(2) Uani 1 1 d . . . . .
N1 N 0.44622(13) 0.48957(13) 0.3220(2) 0.0377(7) Uani 1 1 d . . . . .
N2 N 0.44741(13) 0.51923(13) 0.4653(2) 0.0390(8) Uani 1 1 d . . . . .
N3 N 0.36700(16) 0.54305(16) 0.5197(3) 0.0561(10) Uani 1 1 d . . . . .
C1 C 0.45264(16) 0.52806(16) 0.3714(3) 0.0395(9) Uani 1 1 d . . . . .
H1 H 0.460005 0.558227 0.344644 0.047 Uiso 1 1 calc R U . . .
C2 C 0.43561(15) 0.45219(15) 0.3872(3) 0.0356(8) Uani 1 1 d . . . . .
C3 C 0.42643(17) 0.40375(17) 0.3767(3) 0.0423(9) Uani 1 1 d . . . . .
H3 H 0.426592 0.391258 0.317407 0.051 Uiso 1 1 calc R U . . .
C4 C 0.41701(17) 0.37442(17) 0.4566(3) 0.0450(10) Uani 1 1 d . . . . .
C5 C 0.4084(3) 0.3219(2) 0.4449(4) 0.0698(16) Uani 1 1 d . . . . .
H5A H 0.375296 0.298407 0.464610 0.105 Uiso 1 1 calc R U . . .
H5B H 0.431760 0.318115 0.482697 0.105 Uiso 1 1 calc R U . . .
H5C H 0.412562 0.316282 0.380040 0.105 Uiso 1 1 calc R U . . .
C6 C 0.41786(17) 0.39376(18) 0.5472(3) 0.0455(10) Uani 1 1 d . . . . .
C7 C 0.4071(3) 0.3613(2) 0.6333(4) 0.0669(15) Uani 1 1 d . . . . .
H7A H 0.413339 0.380974 0.688961 0.100 Uiso 1 1 calc R U . . .
H7B H 0.428162 0.346963 0.633044 0.100 Uiso 1 1 calc R U . . .
H7C H 0.373057 0.335363 0.632403 0.100 Uiso 1 1 calc R U . . .
C8 C 0.42820(16) 0.44214(17) 0.5585(3) 0.0427(10) Uani 1 1 d . . . . .
H8 H 0.429700 0.455225 0.617995 0.051 Uiso 1 1 calc R U . . .
C9 C 0.43629(15) 0.47059(16) 0.4778(3) 0.0369(9) Uani 1 1 d . . . . .
C10 C 0.45107(18) 0.55300(18) 0.5396(3) 0.0471(10) Uani 1 1 d . . . . .
H10A H 0.465442 0.586235 0.513999 0.057 Uiso 1 1 calc R U . . .
H10B H 0.473084 0.553445 0.588269 0.057 Uiso 1 1 calc R U . . .
C11 C 0.40064(19) 0.5383(2) 0.5832(3) 0.0526(11) Uani 1 1 d . . . . .
H11A H 0.385348 0.504229 0.604437 0.063 Uiso 1 1 calc R U . . .
H11B H 0.405795 0.558950 0.637915 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3159(2) 0.5131(3) 0.5514(5) 0.0749(17) Uani 1 1 d . . . . .
H12A H 0.312453 0.523955 0.613394 0.090 Uiso 1 1 calc R U . . .
H12B H 0.307458 0.478676 0.555734 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2814(3) 0.5177(3) 0.4843(7) 0.102(3) Uani 1 1 d . . . . .
H13A H 0.283197 0.504425 0.423651 0.123 Uiso 1 1 calc R U . . .
H13B H 0.247742 0.498214 0.507369 0.123 Uiso 1 1 calc R U . . .
C14 C 0.3435(3) 0.5968(3) 0.4411(8) 0.121(3) Uani 1 1 d . . . . .
H14A H 0.351881 0.631076 0.434572 0.145 Uiso 1 1 calc R U . . .
H14B H 0.346808 0.584983 0.379830 0.145 Uiso 1 1 calc R U . . .
C15 C 0.3786(3) 0.5934(3) 0.5092(7) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.412327 0.613301 0.486645 0.113 Uiso 1 1 calc R U . . .
H15B H 0.376251 0.606373 0.569835 0.113 Uiso 1 1 calc R U . . .
C16 C 0.4244(3) 0.3711(2) 0.0931(5) 0.0747(17) Uani 1 1 d . . . . .
H16A H 0.414513 0.353243 0.151470 0.112 Uiso 1 1 calc R U . . .
H16B H 0.459430 0.384876 0.084485 0.112 Uiso 1 1 calc R U . . .
H16C H 0.406966 0.348925 0.042161 0.112 Uiso 1 1 calc R U . . .
C17 C 0.41239(18) 0.41202(17) 0.0950(3) 0.0492(11) Uani 1 1 d . . . . .
C18 C 0.37910(16) 0.41238(17) 0.1612(3) 0.0484(11) Uani 1 1 d . . . . .
H18 H 0.363419 0.386291 0.203565 0.058 Uiso 1 1 calc R U . . .
C19 C 0.36903(16) 0.45245(19) 0.1643(3) 0.0476(11) Uani 1 1 d . . . . .
H19 H 0.347544 0.452342 0.209809 0.057 Uiso 1 1 calc R U . . .
C20 C 0.39086(17) 0.49191(18) 0.1001(3) 0.0458(10) Uani 1 1 d . . . . .
C21 C 0.42434(17) 0.49078(18) 0.0326(3) 0.0465(11) Uani 1 1 d . . . . .
H21 H 0.439513 0.516519 -0.010617 0.056 Uiso 1 1 calc R U . . .
C22 C 0.43494(17) 0.45228(18) 0.0296(3) 0.0482(11) Uani 1 1 d . . . . .
H22 H 0.456871 0.452758 -0.015364 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3807(2) 0.5345(2) 0.0988(4) 0.0654(14) Uani 1 1 d . . . . .
H23 H 0.411466 0.564556 0.081047 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3639(3) 0.5441(3) 0.1935(5) 0.097(2) Uani 1 1 d . . . . .
H24A H 0.331725 0.516771 0.208702 0.145 Uiso 1 1 calc R U . . .
H24B H 0.362212 0.573988 0.189962 0.145 Uiso 1 1 calc R U . . .
H24C H 0.387098 0.547498 0.241427 0.145 Uiso 1 1 calc R U . . .
C25 C 0.3418(3) 0.5245(3) 0.0230(5) 0.086(2) Uani 1 1 d . . . . .
H25A H 0.353335 0.519884 -0.036686 0.129 Uiso 1 1 calc R U . . .
H25B H 0.336317 0.552174 0.019186 0.129 Uiso 1 1 calc R U . . .
H25C H 0.311256 0.495146 0.038907 0.129 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 N1 2.137(3) . ?
Ru1 C19 2.166(4) . ?
Ru1 C21 2.182(4) . ?
Ru1 C18 2.195(4) . ?
Ru1 C20 2.200(4) . ?
Ru1 C22 2.203(4) . ?
Ru1 C17 2.221(4) . ?
Ru1 Cl1 2.4228(12) . ?
Ru1 Cl2 2.4297(12) . ?
O1 C13 1.416(10) . ?
O1 C14 1.438(11) . ?
N1 C1 1.316(5) . ?
N1 C2 1.393(5) . ?
N2 C1 1.357(5) . ?
N2 C9 1.387(6) . ?
N2 C10 1.454(5) . ?
N3 C15 1.430(8) . ?
N3 C11 1.445(7) . ?
N3 C12 1.456(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(6) . ?
C2 C9 1.405(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.417(7) . ?
C4 C5 1.528(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.384(7) . ?
C6 C7 1.516(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.394(6) . ?
C8 H8 0.9300 . ?
C10 C11 1.531(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.496(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.503(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.498(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.405(7) . ?
C17 C22 1.432(7) . ?
C18 C19 1.432(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.430(7) . ?
C20 C23 1.510(8) . ?
C21 C22 1.395(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.528(9) . ?
C23 C25 1.535(8) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
N1 Ru1 C19 90.71(15) . . ?
N1 Ru1 C21 150.36(16) . . ?
C19 Ru1 C21 67.55(17) . . ?
N1 Ru1 C18 95.94(15) . . ?
C19 Ru1 C18 38.3(2) . . ?
C21 Ru1 C18 79.62(17) . . ?
N1 Ru1 C20 112.94(16) . . ?
C19 Ru1 C20 37.51(18) . . ?
C21 Ru1 C20 38.10(18) . . ?
C18 Ru1 C20 68.51(18) . . ?
N1 Ru1 C22 161.79(16) . . ?
C19 Ru1 C22 80.06(17) . . ?
C21 Ru1 C22 37.10(19) . . ?
C18 Ru1 C22 67.14(17) . . ?
C20 Ru1 C22 68.32(18) . . ?
N1 Ru1 C17 124.13(16) . . ?
C19 Ru1 C17 68.40(19) . . ?
C21 Ru1 C17 67.79(18) . . ?
C18 Ru1 C17 37.10(19) . . ?
C20 Ru1 C17 81.44(18) . . ?
C22 Ru1 C17 37.76(18) . . ?
N1 Ru1 Cl1 86.63(10) . . ?
C19 Ru1 Cl1 121.38(15) . . ?
C21 Ru1 Cl1 88.02(13) . . ?
C18 Ru1 Cl1 159.35(14) . . ?
C20 Ru1 Cl1 91.57(13) . . ?
C22 Ru1 Cl1 111.58(13) . . ?
C17 Ru1 Cl1 148.82(13) . . ?
N1 Ru1 Cl2 84.59(10) . . ?
C19 Ru1 Cl2 149.96(15) . . ?
C21 Ru1 Cl2 124.35(13) . . ?
C18 Ru1 Cl2 112.61(14) . . ?
C20 Ru1 Cl2 162.42(13) . . ?
C22 Ru1 Cl2 95.53(14) . . ?
C17 Ru1 Cl2 89.86(14) . . ?
Cl1 Ru1 Cl2 88.02(5) . . ?
C13 O1 C14 109.3(6) . . ?
C1 N1 C2 105.8(3) . . ?
C1 N1 Ru1 128.0(3) . . ?
C2 N1 Ru1 126.2(3) . . ?
C1 N2 C9 106.6(3) . . ?
C1 N2 C10 127.6(4) . . ?
C9 N2 C10 125.8(4) . . ?
C15 N3 C11 112.2(5) . . ?
C15 N3 C12 109.3(5) . . ?
C11 N3 C12 110.9(5) . . ?
N1 C1 N2 113.1(4) . . ?
N1 C1 H1 123.5 . . ?
N2 C1 H1 123.5 . . ?
N1 C2 C3 131.9(4) . . ?
N1 C2 C9 108.6(4) . . ?
C3 C2 C9 119.5(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C6 120.6(4) . . ?
C3 C4 C5 118.7(4) . . ?
C6 C4 C5 120.6(4) . . ?
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 120.9(4) . . ?
C8 C6 C7 119.1(4) . . ?
C4 C6 C7 120.0(4) . . ?
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 117.8(4) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
N2 C9 C8 131.8(4) . . ?
N2 C9 C2 105.9(3) . . ?
C8 C9 C2 122.3(4) . . ?
N2 C10 C11 112.4(4) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C10 113.9(4) . . ?
N3 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 C13 110.4(6) . . ?
N3 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O1 C13 C12 111.9(7) . . ?
O1 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
O1 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O1 C14 C15 110.6(8) . . ?
O1 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C14 110.5(6) . . ?
N3 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.0(5) . . ?
C18 C17 C16 121.2(5) . . ?
C22 C17 C16 120.8(5) . . ?
C18 C17 Ru1 70.4(3) . . ?
C22 C17 Ru1 70.4(2) . . ?
C16 C17 Ru1 130.1(4) . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 Ru1 72.5(2) . . ?
C19 C18 Ru1 69.7(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
Ru1 C18 H18 131.0 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 Ru1 72.5(3) . . ?
C18 C19 Ru1 71.9(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
Ru1 C19 H19 128.6 . . ?
C19 C20 C21 117.0(4) . . ?
C19 C20 C23 123.7(5) . . ?
C21 C20 C23 119.3(4) . . ?
C19 C20 Ru1 69.9(3) . . ?
C21 C20 Ru1 70.3(2) . . ?
C23 C20 Ru1 130.8(3) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 Ru1 72.3(2) . . ?
C20 C21 Ru1 71.6(2) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
Ru1 C21 H21 129.8 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 Ru1 70.6(2) . . ?
C17 C22 Ru1 71.8(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
Ru1 C22 H22 130.5 . . ?
C20 C23 C24 113.9(5) . . ?
C20 C23 C25 108.7(5) . . ?
C24 C23 C25 110.2(6) . . ?
C20 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 0.4(5) . . . . ?
Ru1 N1 C1 N2 178.3(3) . . . . ?
C9 N2 C1 N1 -0.4(5) . . . . ?
C10 N2 C1 N1 -178.7(4) . . . . ?
C1 N1 C2 C3 -178.5(5) . . . . ?
Ru1 N1 C2 C3 3.6(7) . . . . ?
C1 N1 C2 C9 -0.3(5) . . . . ?
Ru1 N1 C2 C9 -178.2(3) . . . . ?
N1 C2 C3 C4 179.6(4) . . . . ?
C9 C2 C3 C4 1.5(6) . . . . ?
C2 C3 C4 C6 -1.4(7) . . . . ?
C2 C3 C4 C5 -178.4(5) . . . . ?
C3 C4 C6 C8 -0.2(7) . . . . ?
C5 C4 C6 C8 176.7(5) . . . . ?
C3 C4 C6 C7 179.5(5) . . . . ?
C5 C4 C6 C7 -3.6(7) . . . . ?
C4 C6 C8 C9 1.8(7) . . . . ?
C7 C6 C8 C9 -177.9(5) . . . . ?
C1 N2 C9 C8 178.4(4) . . . . ?
C10 N2 C9 C8 -3.3(7) . . . . ?
C1 N2 C9 C2 0.2(4) . . . . ?
C10 N2 C9 C2 178.6(4) . . . . ?
C6 C8 C9 N2 -179.7(4) . . . . ?
C6 C8 C9 C2 -1.8(6) . . . . ?
N1 C2 C9 N2 0.0(4) . . . . ?
C3 C2 C9 N2 178.5(4) . . . . ?
N1 C2 C9 C8 -178.4(4) . . . . ?
C3 C2 C9 C8 0.2(6) . . . . ?
C1 N2 C10 C11 108.2(5) . . . . ?
C9 N2 C10 C11 -69.8(6) . . . . ?
C15 N3 C11 C10 -77.6(6) . . . . ?
C12 N3 C11 C10 159.8(5) . . . . ?
N2 C10 C11 N3 -66.9(6) . . . . ?
C15 N3 C12 C13 56.6(8) . . . . ?
C11 N3 C12 C13 -179.1(6) . . . . ?
C14 O1 C13 C12 57.6(11) . . . . ?
N3 C12 C13 O1 -57.5(9) . . . . ?
C13 O1 C14 C15 -58.0(10) . . . . ?
C11 N3 C15 C14 178.7(6) . . . . ?
C12 N3 C15 C14 -57.8(9) . . . . ?
O1 C14 C15 N3 59.4(10) . . . . ?
C22 C17 C18 C19 -1.4(6) . . . . ?
C16 C17 C18 C19 178.1(4) . . . . ?
Ru1 C17 C18 C19 52.3(4) . . . . ?
C22 C17 C18 Ru1 -53.7(3) . . . . ?
C16 C17 C18 Ru1 125.7(4) . . . . ?
C17 C18 C19 C20 1.7(6) . . . . ?
Ru1 C18 C19 C20 55.3(4) . . . . ?
C17 C18 C19 Ru1 -53.6(4) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
Ru1 C19 C20 C21 53.9(3) . . . . ?
C18 C19 C20 C23 178.7(4) . . . . ?
Ru1 C19 C20 C23 -126.3(5) . . . . ?
C18 C19 C20 Ru1 -55.0(4) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C23 C20 C21 C22 -179.5(4) . . . . ?
Ru1 C20 C21 C22 54.1(4) . . . . ?
C19 C20 C21 Ru1 -53.7(3) . . . . ?
C23 C20 C21 Ru1 126.5(4) . . . . ?
C20 C21 C22 C17 -0.1(6) . . . . ?
Ru1 C21 C22 C17 53.7(4) . . . . ?
C20 C21 C22 Ru1 -53.8(4) . . . . ?
C18 C17 C22 C21 0.6(6) . . . . ?
C16 C17 C22 C21 -178.9(4) . . . . ?
Ru1 C17 C22 C21 -53.1(4) . . . . ?
C18 C17 C22 Ru1 53.7(4) . . . . ?
C16 C17 C22 Ru1 -125.7(4) . . . . ?
C19 C20 C23 C24 25.0(7) . . . . ?
C21 C20 C23 C24 -155.2(5) . . . . ?
Ru1 C20 C23 C24 -66.7(7) . . . . ?
C19 C20 C23 C25 -98.3(6) . . . . ?
C21 C20 C23 C25 81.6(6) . . . . ?
Ru1 C20 C23 C25 170.0(4) . . . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_namiko221
_database_code_depnum_ccdc_archive 'CCDC 2061423'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-11 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         'C32 H34 Cl2 N2 Ru'
_chemical_formula_sum            'C32 H34 Cl2 N2 Ru'
_chemical_formula_weight         618.58

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'
Cl Cl 0.1484 0.1585 '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'
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                   13.5366(7)
_cell_length_b                   13.6516(7)
_cell_length_c                   16.3238(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.046(4)
_cell_angle_gamma                90
_cell_volume                     2884.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22078
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.10

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.752
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_T_max  0.9017
_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            19730
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         27.765
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6761
_reflns_number_gt                4987
_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    'SHELXT-2018/2 (Sheldrick, 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)+(0.0349P)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         6761
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.002
_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 0.60337(2) 0.73640(2) 0.78266(2) 0.03100(6) Uani 1 1 d . . . . .
Cl1 Cl 0.58512(6) 0.69133(6) 0.92143(4) 0.05041(17) Uani 1 1 d . . . . .
Cl2 Cl 0.64255(6) 0.56670(5) 0.76255(5) 0.04838(17) Uani 1 1 d . . . . .
N1 N 0.44578(16) 0.69165(15) 0.73066(13) 0.0337(4) Uani 1 1 d . . . . .
N2 N 0.28273(16) 0.65371(15) 0.72133(13) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.3751(2) 0.68860(18) 0.77097(16) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.386853 0.708237 0.827575 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3977(2) 0.65522(17) 0.64808(16) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.4352(2) 0.64002(18) 0.57817(17) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.502983 0.656224 0.581526 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3697(2) 0.60017(19) 0.50305(16) 0.0415(6) Uani 1 1 d . . . . .
C5 C 0.4099(3) 0.5847(2) 0.42689(19) 0.0580(8) Uani 1 1 d . . . . .
H5A H 0.478878 0.610038 0.439655 0.087 Uiso 1 1 calc R U . . .
H5B H 0.366035 0.618254 0.377993 0.087 Uiso 1 1 calc R U . . .
H5C H 0.410258 0.515932 0.414648 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2667(2) 0.57469(19) 0.49857(17) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.1959(3) 0.5261(3) 0.4186(2) 0.0642(9) Uani 1 1 d . . . . .
H7A H 0.228434 0.467979 0.405674 0.096 Uiso 1 1 calc R U . . .
H7B H 0.183025 0.570679 0.371181 0.096 Uiso 1 1 calc R U . . .
H7C H 0.131646 0.508906 0.428654 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2285(2) 0.59242(18) 0.56728(16) 0.0390(6) Uani 1 1 d . . . . .
H8 H 0.160320 0.578002 0.564022 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2959(2) 0.63270(17) 0.64168(15) 0.0334(5) Uani 1 1 d . . . . .
C10 C 0.1838(2) 0.6494(2) 0.74110(17) 0.0389(6) Uani 1 1 d . . . . .
H10 H 0.145289 0.594318 0.708291 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1190(2) 0.7410(2) 0.70958(16) 0.0448(6) Uani 1 1 d . . . . .
C12 C 0.1636(3) 0.8326(2) 0.7083(2) 0.0527(7) Uani 1 1 d . . . . .
H12 H 0.235230 0.838450 0.726280 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1039(3) 0.9151(3) 0.6808(2) 0.0659(9) Uani 1 1 d . . . . .
H13 H 0.135679 0.975477 0.680822 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0004(3) 0.9086(3) 0.6538(3) 0.0785(12) Uani 1 1 d . . . . .
H14 H -0.040086 0.964607 0.636488 0.094 Uiso 1 1 calc R U . . .
C15 C -0.0478(3) 0.8185(4) 0.6519(3) 0.0878(13) Uani 1 1 d . . . . .
H15 H -0.119435 0.813802 0.631698 0.105 Uiso 1 1 calc R U . . .
C16 C 0.0124(3) 0.7332(3) 0.6806(2) 0.0685(10) Uani 1 1 d . . . . .
H16 H -0.019462 0.672662 0.679890 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2015(2) 0.62478(18) 0.83557(16) 0.0362(6) Uani 1 1 d . . . . .
C18 C 0.1697(3) 0.6837(2) 0.89160(18) 0.0501(7) Uani 1 1 d . . . . .
H18 H 0.137653 0.743214 0.872623 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1850(3) 0.6552(2) 0.9762(2) 0.0604(9) Uani 1 1 d . . . . .
H19 H 0.162607 0.695495 1.013105 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2327(3) 0.5683(3) 1.0054(2) 0.0570(8) Uani 1 1 d . . . . .
H20 H 0.242593 0.549287 1.061991 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2661(3) 0.5091(2) 0.9505(2) 0.0638(9) Uani 1 1 d . . . . .
H21 H 0.299394 0.450307 0.970147 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2502(3) 0.5369(2) 0.8667(2) 0.0556(8) Uani 1 1 d . . . . .
H22 H 0.272491 0.496070 0.830025 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4863(3) 0.8910(2) 0.6181(2) 0.0595(8) Uani 1 1 d . . . . .
H23A H 0.424957 0.888412 0.636098 0.089 Uiso 1 1 calc R U . . .
H23B H 0.479687 0.846474 0.571236 0.089 Uiso 1 1 calc R U . . .
H23C H 0.495782 0.956342 0.599999 0.089 Uiso 1 1 calc R U . . .
C24 C 0.5785(2) 0.86225(19) 0.69181(18) 0.0429(6) Uani 1 1 d . . . . .
C25 C 0.5873(2) 0.89698(18) 0.77561(19) 0.0449(7) Uani 1 1 d . . . . .
H25 H 0.536546 0.937523 0.785076 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6733(2) 0.86981(18) 0.8445(2) 0.0461(7) Uani 1 1 d . . . . .
H26 H 0.677884 0.893043 0.899056 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7531(2) 0.8084(2) 0.83374(18) 0.0435(6) Uani 1 1 d . . . . .
C28 C 0.7414(2) 0.7733(2) 0.74962(19) 0.0441(6) Uani 1 1 d . . . . .
H28 H 0.791402 0.731594 0.740287 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6558(2) 0.7999(2) 0.67931(18) 0.0430(6) Uani 1 1 d . . . . .
H29 H 0.650658 0.776098 0.624823 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8439(2) 0.7802(2) 0.9101(2) 0.0592(8) Uani 1 1 d . . . . .
H30 H 0.821817 0.787122 0.961818 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8808(3) 0.6758(3) 0.9071(3) 0.0818(12) Uani 1 1 d . . . . .
H31A H 0.823578 0.631687 0.899438 0.123 Uiso 1 1 calc R U . . .
H31B H 0.932682 0.660797 0.959840 0.123 Uiso 1 1 calc R U . . .
H31C H 0.909519 0.668787 0.860183 0.123 Uiso 1 1 calc R U . . .
C32 C 0.9331(3) 0.8519(3) 0.9174(3) 0.0933(15) Uani 1 1 d . . . . .
H32A H 0.956065 0.846926 0.867180 0.140 Uiso 1 1 calc R U . . .
H32B H 0.989197 0.836249 0.967176 0.140 Uiso 1 1 calc R U . . .
H32C H 0.909940 0.917515 0.922305 0.140 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 N1 2.141(2) . ?
Ru1 C28 2.152(3) . ?
Ru1 C26 2.162(3) . ?
Ru1 C27 2.187(3) . ?
Ru1 C29 2.192(3) . ?
Ru1 C25 2.203(2) . ?
Ru1 C24 2.230(3) . ?
Ru1 Cl2 2.4203(7) . ?
Ru1 Cl1 2.4287(7) . ?
N1 C1 1.311(3) . ?
N1 C2 1.405(3) . ?
N2 C1 1.361(3) . ?
N2 C9 1.393(3) . ?
N2 C10 1.468(3) . ?
C1 H1 0.9300 . ?
C2 C9 1.385(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.417(4) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.387(4) . ?
C6 C7 1.527(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9300 . ?
C10 C17 1.527(4) . ?
C10 C11 1.528(4) . ?
C10 H10 0.9800 . ?
C11 C16 1.385(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.420(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.509(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.410(4) . ?
C24 C25 1.419(4) . ?
C25 C26 1.411(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.419(4) . ?
C27 C30 1.521(4) . ?
C28 C29 1.419(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.516(5) . ?
C30 C32 1.531(5) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
N1 Ru1 C28 143.64(9) . . ?
N1 Ru1 C26 132.44(10) . . ?
C28 Ru1 C26 68.04(11) . . ?
N1 Ru1 C27 169.83(9) . . ?
C28 Ru1 C27 38.17(11) . . ?
C26 Ru1 C27 38.07(11) . . ?
N1 Ru1 C29 108.51(9) . . ?
C28 Ru1 C29 38.12(11) . . ?
C26 Ru1 C29 80.21(11) . . ?
C27 Ru1 C29 69.05(11) . . ?
N1 Ru1 C25 101.05(9) . . ?
C28 Ru1 C25 80.42(11) . . ?
C26 Ru1 C25 37.71(10) . . ?
C27 Ru1 C25 68.82(11) . . ?
C29 Ru1 C25 67.38(11) . . ?
N1 Ru1 C24 91.00(9) . . ?
C28 Ru1 C24 68.03(11) . . ?
C26 Ru1 C24 67.76(11) . . ?
C27 Ru1 C24 81.35(10) . . ?
C29 Ru1 C24 37.17(10) . . ?
C25 Ru1 C24 37.34(10) . . ?
N1 Ru1 Cl2 84.59(6) . . ?
C28 Ru1 Cl2 87.08(8) . . ?
C26 Ru1 Cl2 141.84(8) . . ?
C27 Ru1 Cl2 105.45(8) . . ?
C29 Ru1 Cl2 98.09(8) . . ?
C25 Ru1 Cl2 165.40(8) . . ?
C24 Ru1 Cl2 130.06(8) . . ?
N1 Ru1 Cl1 86.31(6) . . ?
C28 Ru1 Cl1 128.79(8) . . ?
C26 Ru1 Cl1 85.89(9) . . ?
C27 Ru1 Cl1 95.43(8) . . ?
C29 Ru1 Cl1 164.27(8) . . ?
C25 Ru1 Cl1 105.39(8) . . ?
C24 Ru1 Cl1 141.14(8) . . ?
Cl2 Ru1 Cl1 88.30(3) . . ?
C1 N1 C2 105.6(2) . . ?
C1 N1 Ru1 126.80(17) . . ?
C2 N1 Ru1 127.53(16) . . ?
C1 N2 C9 106.3(2) . . ?
C1 N2 C10 128.4(2) . . ?
C9 N2 C10 124.9(2) . . ?
N1 C1 N2 113.0(2) . . ?
N1 C1 H1 123.5 . . ?
N2 C1 H1 123.5 . . ?
C9 C2 C3 119.9(2) . . ?
C9 C2 N1 108.8(2) . . ?
C3 C2 N1 131.4(2) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C6 120.2(2) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C4 C5 120.6(3) . . ?
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 120.6(2) . . ?
C8 C6 C7 118.5(3) . . ?
C4 C6 C7 120.8(3) . . ?
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 117.9(3) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C2 C9 N2 106.3(2) . . ?
C2 C9 C8 122.2(2) . . ?
N2 C9 C8 131.4(2) . . ?
N2 C10 C17 110.3(2) . . ?
N2 C10 C11 111.3(2) . . ?
C17 C10 C11 115.1(2) . . ?
N2 C10 H10 106.5 . . ?
C17 C10 H10 106.5 . . ?
C11 C10 H10 106.5 . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 C10 119.3(3) . . ?
C12 C11 C10 122.1(2) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 C10 123.7(2) . . ?
C22 C17 C10 118.4(2) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.0(3) . . ?
C29 C24 C23 121.1(3) . . ?
C25 C24 C23 119.9(3) . . ?
C29 C24 Ru1 69.95(15) . . ?
C25 C24 Ru1 70.29(15) . . ?
C23 C24 Ru1 131.2(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 Ru1 69.58(14) . . ?
C24 C25 Ru1 72.37(14) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
Ru1 C25 H25 130.5 . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 Ru1 72.72(15) . . ?
C27 C26 Ru1 71.92(15) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
Ru1 C26 H26 129.2 . . ?
C26 C27 C28 116.5(3) . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C30 122.8(3) . . ?
C26 C27 Ru1 70.01(15) . . ?
C28 C27 Ru1 69.58(15) . . ?
C30 C27 Ru1 129.4(2) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 Ru1 72.47(16) . . ?
C27 C28 Ru1 72.25(15) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
Ru1 C28 H28 128.7 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 Ru1 72.88(16) . . ?
C28 C29 Ru1 69.41(15) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
Ru1 C29 H29 130.4 . . ?
C31 C30 C27 114.0(3) . . ?
C31 C30 C32 110.1(3) . . ?
C27 C30 C32 109.3(3) . . ?
C31 C30 H30 107.7 . . ?
C27 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 -0.6(3) . . . . ?
Ru1 N1 C1 N2 -177.91(16) . . . . ?
C9 N2 C1 N1 -0.1(3) . . . . ?
C10 N2 C1 N1 -173.0(2) . . . . ?
C1 N1 C2 C9 1.1(3) . . . . ?
Ru1 N1 C2 C9 178.38(16) . . . . ?
C1 N1 C2 C3 -178.8(3) . . . . ?
Ru1 N1 C2 C3 -1.6(4) . . . . ?
C9 C2 C3 C4 -1.3(4) . . . . ?
N1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C6 -0.6(4) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
C3 C4 C6 C8 2.5(4) . . . . ?
C5 C4 C6 C8 -177.5(2) . . . . ?
C3 C4 C6 C7 -176.7(3) . . . . ?
C5 C4 C6 C7 3.3(4) . . . . ?
C4 C6 C8 C9 -2.3(4) . . . . ?
C7 C6 C8 C9 177.0(2) . . . . ?
C3 C2 C9 N2 178.8(2) . . . . ?
N1 C2 C9 N2 -1.2(3) . . . . ?
C3 C2 C9 C8 1.6(4) . . . . ?
N1 C2 C9 C8 -178.4(2) . . . . ?
C1 N2 C9 C2 0.8(3) . . . . ?
C10 N2 C9 C2 174.0(2) . . . . ?
C1 N2 C9 C8 177.7(3) . . . . ?
C10 N2 C9 C8 -9.1(4) . . . . ?
C6 C8 C9 C2 0.3(4) . . . . ?
C6 C8 C9 N2 -176.2(2) . . . . ?
C1 N2 C10 C17 -37.3(3) . . . . ?
C9 N2 C10 C17 151.1(2) . . . . ?
C1 N2 C10 C11 91.9(3) . . . . ?
C9 N2 C10 C11 -79.8(3) . . . . ?
N2 C10 C11 C16 146.4(3) . . . . ?
C17 C10 C11 C16 -87.1(3) . . . . ?
N2 C10 C11 C12 -33.0(4) . . . . ?
C17 C10 C11 C12 93.5(3) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C10 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 1.9(6) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C10 C11 C16 C15 179.6(3) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
N2 C10 C17 C18 121.9(3) . . . . ?
C11 C10 C17 C18 -5.2(4) . . . . ?
N2 C10 C17 C22 -59.7(3) . . . . ?
C11 C10 C17 C22 173.2(3) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
C10 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
C10 C17 C22 C21 -178.3(3) . . . . ?
C29 C24 C25 C26 0.8(4) . . . . ?
C23 C24 C25 C26 179.8(3) . . . . ?
Ru1 C24 C25 C26 52.8(2) . . . . ?
C29 C24 C25 Ru1 -52.0(2) . . . . ?
C23 C24 C25 Ru1 127.0(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
Ru1 C25 C26 C27 54.3(2) . . . . ?
C24 C25 C26 Ru1 -54.1(2) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
Ru1 C26 C27 C28 53.4(2) . . . . ?
C25 C26 C27 C30 -179.4(3) . . . . ?
Ru1 C26 C27 C30 -124.7(3) . . . . ?
C25 C26 C27 Ru1 -54.7(2) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C30 C27 C28 C29 179.5(3) . . . . ?
Ru1 C27 C28 C29 55.1(2) . . . . ?
C26 C27 C28 Ru1 -53.6(2) . . . . ?
C30 C27 C28 Ru1 124.5(3) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 -179.6(3) . . . . ?
Ru1 C24 C29 C28 -52.8(2) . . . . ?
C25 C24 C29 Ru1 52.2(2) . . . . ?
C23 C24 C29 Ru1 -126.8(3) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
Ru1 C28 C29 C24 54.4(2) . . . . ?
C27 C28 C29 Ru1 -55.0(2) . . . . ?
C26 C27 C30 C31 142.4(3) . . . . ?
C28 C27 C30 C31 -35.6(4) . . . . ?
Ru1 C27 C30 C31 53.9(4) . . . . ?
C26 C27 C30 C32 -93.9(4) . . . . ?
C28 C27 C30 C32 88.1(4) . . . . ?
Ru1 C27 C30 C32 177.6(3) . . . . ?

_refine_diff_density_max         0.647
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_namiko217
_database_code_depnum_ccdc_archive 'CCDC 2061421'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-11 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         'C21 H28 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C21 H28 Cl2 N2 O2 Ru'
_chemical_formula_weight         512.42

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.0916(15)
_cell_length_b                   30.0916(15)
_cell_length_c                   13.6690(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10719.1(12)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19048
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      28.17

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             4716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7227
_exptl_absorpt_correction_T_max  0.9115
_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            17929
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         27.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5579
_reflns_number_gt                3652
_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    'SHELXT-2018/2 (Sheldrick, 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)+(0.0320P)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         5579
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.002
_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 0.85727(2) 0.63599(2) 0.34145(2) 0.04162(8) Uani 1 1 d . . . . .
Cl1 Cl 0.76564(3) 0.60219(4) 0.35154(7) 0.0576(2) Uani 1 1 d . . . . .
Cl2 Cl 0.86781(4) 0.72028(3) 0.36739(6) 0.0594(2) Uani 1 1 d . . . . .
O1 O 0.76945(12) 0.48392(12) 0.8002(3) 0.0962(10) Uani 1 1 d . . . . .
O2 O 0.78547(17) 0.49155(13) 0.6361(3) 0.1197(13) Uani 1 1 d . . . . .
N1 N 0.85537(10) 0.63129(9) 0.49743(17) 0.0447(5) Uani 1 1 d . . . . .
N2 N 0.82541(10) 0.59913(10) 0.64579(19) 0.0491(6) Uani 1 1 d . . . . .
C1 C 0.81691(12) 0.59564(13) 0.5488(2) 0.0495(7) Uani 1 1 d . . . . .
H1 H 0.786656 0.570377 0.520423 0.059 Uiso 1 1 calc R U . . .
C2 C 0.89292(12) 0.66109(12) 0.5673(2) 0.0469(7) Uani 1 1 d . . . . .
C3 C 0.94180(13) 0.70286(13) 0.5570(3) 0.0595(9) Uani 1 1 d . . . . .
H3 H 0.954838 0.716792 0.495770 0.071 Uiso 1 1 calc R U . . .
C4 C 0.97066(16) 0.72320(15) 0.6414(3) 0.0724(11) Uani 1 1 d . . . . .
H4 H 1.003919 0.750814 0.636459 0.087 Uiso 1 1 calc R U . . .
C5 C 0.95068(17) 0.70296(16) 0.7339(3) 0.0740(11) Uani 1 1 d . . . . .
H5 H 0.970968 0.717851 0.788847 0.089 Uiso 1 1 calc R U . . .
C6 C 0.90260(15) 0.66226(14) 0.7457(3) 0.0618(9) Uani 1 1 d . . . . .
H6 H 0.889406 0.649296 0.807376 0.074 Uiso 1 1 calc R U . . .
C7 C 0.87390(12) 0.64080(12) 0.6604(2) 0.0476(7) Uani 1 1 d . . . . .
C8 C 0.79172(14) 0.56206(14) 0.7188(3) 0.0611(9) Uani 1 1 d . . . . .
H8A H 0.756254 0.550268 0.701655 0.073 Uiso 1 1 calc R U . . .
H8B H 0.798339 0.578661 0.782155 0.073 Uiso 1 1 calc R U . . .
C9 C 0.79997(17) 0.51631(15) 0.7251(3) 0.0729(11) Uani 1 1 d . . . . .
H9 H 0.836203 0.527907 0.737889 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7967(3) 0.4868(3) 0.8868(4) 0.130(2) Uani 1 1 d . . . . .
H10A H 0.828641 0.488867 0.869997 0.195 Uiso 1 1 calc R U . . .
H10B H 0.776560 0.456707 0.925792 0.195 Uiso 1 1 calc R U . . .
H10C H 0.803268 0.516728 0.923341 0.195 Uiso 1 1 calc R U . . .
C11 C 0.7963(4) 0.4498(2) 0.6265(6) 0.182(4) Uani 1 1 d . . . . .
H11A H 0.827842 0.458748 0.659449 0.273 Uiso 1 1 calc R U . . .
H11B H 0.799289 0.443807 0.558513 0.273 Uiso 1 1 calc R U . . .
H11C H 0.768838 0.419277 0.655278 0.273 Uiso 1 1 calc R U . . .
C12 C 0.97128(15) 0.72584(17) 0.2569(4) 0.0888(14) Uani 1 1 d . . . . .
H12A H 0.987826 0.734969 0.319585 0.133 Uiso 1 1 calc R U . . .
H12B H 0.956743 0.747165 0.242689 0.133 Uiso 1 1 calc R U . . .
H12C H 0.995988 0.730693 0.207457 0.133 Uiso 1 1 calc R U . . .
C13 C 0.92960(12) 0.67074(14) 0.2582(3) 0.0570(9) Uani 1 1 d . . . . .
C14 C 0.92890(12) 0.63539(14) 0.3262(3) 0.0569(9) Uani 1 1 d . . . . .
H14 H 0.956076 0.645800 0.369694 0.068 Uiso 1 1 calc R U . . .
C15 C 0.88757(13) 0.58417(14) 0.3296(2) 0.0537(8) Uani 1 1 d . . . . .
H15 H 0.887954 0.561640 0.375772 0.064 Uiso 1 1 calc R U . . .
C16 C 0.84597(13) 0.56682(13) 0.2645(3) 0.0542(8) Uani 1 1 d . . . . .
C17 C 0.84719(13) 0.60254(14) 0.1957(2) 0.0554(8) Uani 1 1 d . . . . .
H17 H 0.820159 0.591924 0.151781 0.066 Uiso 1 1 calc R U . . .
C18 C 0.88736(14) 0.65291(15) 0.1915(2) 0.0591(9) Uani 1 1 d . . . . .
H18 H 0.886822 0.675228 0.145096 0.071 Uiso 1 1 calc R U . . .
C19 C 0.80104(16) 0.51235(15) 0.2638(3) 0.0732(11) Uani 1 1 d . . . . .
H19 H 0.770029 0.514399 0.251439 0.088 Uiso 1 1 calc R U . . .
C20 C 0.79284(19) 0.48367(18) 0.3590(4) 0.1007(16) Uani 1 1 d . . . . .
H20A H 0.821715 0.479134 0.371463 0.151 Uiso 1 1 calc R U . . .
H20B H 0.762240 0.450726 0.354504 0.151 Uiso 1 1 calc R U . . .
H20C H 0.789352 0.502945 0.411399 0.151 Uiso 1 1 calc R U . . .
C21 C 0.8076(2) 0.4838(2) 0.1773(4) 0.1135(18) Uani 1 1 d . . . . .
H21A H 0.808566 0.500951 0.117439 0.170 Uiso 1 1 calc R U . . .
H21B H 0.779282 0.449228 0.175514 0.170 Uiso 1 1 calc R U . . .
H21C H 0.839058 0.483249 0.184615 0.170 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 N1 2.136(2) . ?
Ru1 C15 2.171(3) . ?
Ru1 C14 2.175(3) . ?
Ru1 C17 2.183(3) . ?
Ru1 C18 2.195(3) . ?
Ru1 C16 2.201(3) . ?
Ru1 C13 2.202(3) . ?
Ru1 Cl1 2.4189(8) . ?
Ru1 Cl2 2.4199(9) . ?
O1 C9 1.396(5) . ?
O1 C10 1.418(6) . ?
O2 C9 1.379(5) . ?
O2 C11 1.452(6) . ?
N1 C1 1.320(4) . ?
N1 C2 1.407(4) . ?
N2 C1 1.345(4) . ?
N2 C7 1.383(4) . ?
N2 C8 1.462(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.519(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.498(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.404(5) . ?
C13 C18 1.433(5) . ?
C14 C15 1.417(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.415(5) . ?
C16 C19 1.516(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.511(7) . ?
C19 C21 1.532(6) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
N1 Ru1 C15 91.93(11) . . ?
N1 Ru1 C14 95.12(12) . . ?
C15 Ru1 C14 38.07(13) . . ?
N1 Ru1 C17 152.54(12) . . ?
C15 Ru1 C17 67.19(12) . . ?
C14 Ru1 C17 79.53(13) . . ?
N1 Ru1 C18 160.34(12) . . ?
C15 Ru1 C18 79.89(13) . . ?
C14 Ru1 C18 67.45(13) . . ?
C17 Ru1 C18 37.00(13) . . ?
N1 Ru1 C16 115.35(12) . . ?
C15 Ru1 C16 37.53(12) . . ?
C14 Ru1 C16 68.37(13) . . ?
C17 Ru1 C16 37.64(13) . . ?
C18 Ru1 C16 67.92(14) . . ?
N1 Ru1 C13 122.32(12) . . ?
C15 Ru1 C13 68.42(13) . . ?
C14 Ru1 C13 37.42(13) . . ?
C17 Ru1 C13 67.91(13) . . ?
C18 Ru1 C13 38.03(13) . . ?
C16 Ru1 C13 81.42(13) . . ?
N1 Ru1 Cl1 85.88(7) . . ?
C15 Ru1 Cl1 120.15(10) . . ?
C14 Ru1 Cl1 158.15(10) . . ?
C17 Ru1 Cl1 89.53(9) . . ?
C18 Ru1 Cl1 113.71(10) . . ?
C16 Ru1 Cl1 91.44(9) . . ?
C13 Ru1 Cl1 151.32(10) . . ?
N1 Ru1 Cl2 84.73(7) . . ?
C15 Ru1 Cl2 151.88(10) . . ?
C14 Ru1 Cl2 114.31(10) . . ?
C17 Ru1 Cl2 122.15(10) . . ?
C18 Ru1 Cl2 94.07(10) . . ?
C16 Ru1 Cl2 159.78(10) . . ?
C13 Ru1 Cl2 89.86(10) . . ?
Cl1 Ru1 Cl2 87.52(3) . . ?
C9 O1 C10 114.4(4) . . ?
C9 O2 C11 113.6(4) . . ?
C1 N1 C2 104.8(3) . . ?
C1 N1 Ru1 124.6(2) . . ?
C2 N1 Ru1 130.5(2) . . ?
C1 N2 C7 106.6(3) . . ?
C1 N2 C8 125.5(3) . . ?
C7 N2 C8 127.5(3) . . ?
N1 C1 N2 113.9(3) . . ?
N1 C1 H1 123.0 . . ?
N2 C1 H1 123.0 . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 N1 131.3(3) . . ?
C7 C2 N1 108.4(3) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
N2 C7 C6 131.7(3) . . ?
N2 C7 C2 106.2(3) . . ?
C6 C7 C2 122.0(3) . . ?
N2 C8 C9 111.5(3) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O2 C9 O1 110.5(4) . . ?
O2 C9 C8 106.7(3) . . ?
O1 C9 C8 109.1(3) . . ?
O2 C9 H9 110.1 . . ?
O1 C9 H9 110.1 . . ?
C8 C9 H9 110.1 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 122.3(3) . . ?
C18 C13 C12 120.1(4) . . ?
C14 C13 Ru1 70.22(18) . . ?
C18 C13 Ru1 70.71(18) . . ?
C12 C13 Ru1 127.9(3) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 Ru1 72.36(18) . . ?
C15 C14 Ru1 70.81(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
Ru1 C14 H14 130.1 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 Ru1 72.42(18) . . ?
C14 C15 Ru1 71.12(18) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
Ru1 C15 H15 129.5 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C19 123.5(3) . . ?
C17 C16 C19 119.2(3) . . ?
C15 C16 Ru1 70.05(19) . . ?
C17 C16 Ru1 70.50(19) . . ?
C19 C16 Ru1 131.1(2) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 Ru1 72.0(2) . . ?
C16 C17 Ru1 71.87(19) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
Ru1 C17 H17 130.1 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 Ru1 71.1(2) . . ?
C13 C18 Ru1 71.26(19) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
Ru1 C18 H18 130.6 . . ?
C20 C19 C16 114.5(4) . . ?
C20 C19 C21 112.0(4) . . ?
C16 C19 C21 108.4(4) . . ?
C20 C19 H19 107.2 . . ?
C16 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 0.2(3) . . . . ?
Ru1 N1 C1 N2 177.06(19) . . . . ?
C7 N2 C1 N1 -0.1(3) . . . . ?
C8 N2 C1 N1 -173.7(3) . . . . ?
C1 N1 C2 C3 178.1(3) . . . . ?
Ru1 N1 C2 C3 1.5(5) . . . . ?
C1 N1 C2 C7 -0.2(3) . . . . ?
Ru1 N1 C2 C7 -176.83(19) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
N1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C1 N2 C7 C6 -179.8(3) . . . . ?
C8 N2 C7 C6 -6.4(5) . . . . ?
C1 N2 C7 C2 -0.1(3) . . . . ?
C8 N2 C7 C2 173.4(3) . . . . ?
C5 C6 C7 N2 177.8(3) . . . . ?
C5 C6 C7 C2 -2.0(5) . . . . ?
C3 C2 C7 N2 -178.4(3) . . . . ?
N1 C2 C7 N2 0.2(3) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
N1 C2 C7 C6 180.0(3) . . . . ?
C1 N2 C8 C9 81.2(4) . . . . ?
C7 N2 C8 C9 -91.1(4) . . . . ?
C11 O2 C9 O1 -67.8(6) . . . . ?
C11 O2 C9 C8 173.7(5) . . . . ?
C10 O1 C9 O2 138.9(4) . . . . ?
C10 O1 C9 C8 -104.1(5) . . . . ?
N2 C8 C9 O2 -64.5(4) . . . . ?
N2 C8 C9 O1 176.1(3) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
Ru1 C13 C14 C15 53.4(3) . . . . ?
C18 C13 C14 Ru1 -54.3(3) . . . . ?
C12 C13 C14 Ru1 123.0(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
Ru1 C14 C15 C16 54.6(3) . . . . ?
C13 C14 C15 Ru1 -54.1(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
Ru1 C15 C16 C17 54.0(3) . . . . ?
C14 C15 C16 C19 179.2(3) . . . . ?
Ru1 C15 C16 C19 -126.8(3) . . . . ?
C14 C15 C16 Ru1 -54.0(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C19 C16 C17 C18 -179.4(3) . . . . ?
Ru1 C16 C17 C18 53.6(3) . . . . ?
C15 C16 C17 Ru1 -53.8(3) . . . . ?
C19 C16 C17 Ru1 127.0(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
Ru1 C17 C18 C13 53.4(3) . . . . ?
C16 C17 C18 Ru1 -53.6(3) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C12 C13 C18 C17 -176.6(3) . . . . ?
Ru1 C13 C18 C17 -53.3(3) . . . . ?
C14 C13 C18 Ru1 54.1(3) . . . . ?
C12 C13 C18 Ru1 -123.3(3) . . . . ?
C15 C16 C19 C20 22.5(5) . . . . ?
C17 C16 C19 C20 -158.4(4) . . . . ?
Ru1 C16 C19 C20 -69.5(5) . . . . ?
C15 C16 C19 C21 -103.3(4) . . . . ?
C17 C16 C19 C21 75.9(4) . . . . ?
Ru1 C16 C19 C21 164.7(3) . . . . ?

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_namiko216
_database_code_depnum_ccdc_archive 'CCDC 2061424'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-11 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         'C30 H30 Cl2 N2 Ru'
_chemical_formula_sum            'C30 H30 Cl2 N2 Ru'
_chemical_formula_weight         590.53

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'
Cl Cl 0.1484 0.1585 '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'
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                   13.4953(7)
_cell_length_b                   13.5037(6)
_cell_length_c                   15.3680(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.766(4)
_cell_angle_gamma                90
_cell_volume                     2720.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    36475
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      28.18

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.721
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_T_max  0.9406
_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    '0.5 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            31645
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         27.770
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6378
_reflns_number_gt                4981
_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    'SHELXT-2018/2 (Sheldrick, 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)+(0.0309P)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         6378
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.59778(2) 0.73260(2) 0.76721(2) 0.02872(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57557(6) 0.67942(6) 0.91114(4) 0.05065(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64422(5) 0.56358(5) 0.73886(5) 0.04803(17) Uani 1 1 d . . . . .
N1 N 0.44472(15) 0.68447(15) 0.71595(13) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.27987(15) 0.65930(16) 0.70809(14) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.37107(19) 0.6896(2) 0.75871(17) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.380720 0.711720 0.817440 0.041 Uiso 1 1 calc R U . . .
C2 C 0.39970(19) 0.64680(19) 0.63065(16) 0.0344(5) Uani 1 1 d . . . . .
C3 C 0.4414(2) 0.6238(2) 0.55798(19) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.510317 0.633370 0.560867 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3764(3) 0.5864(3) 0.4820(2) 0.0569(8) Uani 1 1 d . . . . .
H4 H 0.402311 0.569948 0.432923 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2728(3) 0.5728(3) 0.47702(19) 0.0543(8) Uani 1 1 d . . . . .
H5 H 0.231527 0.547383 0.424560 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2295(2) 0.5958(2) 0.54727(18) 0.0429(6) Uani 1 1 d . . . . .
H6 H 0.160098 0.587619 0.543142 0.052 Uiso 1 1 calc R U . . .
C7 C 0.29550(19) 0.63195(18) 0.62483(17) 0.0334(5) Uani 1 1 d . . . . .
C8 C 0.18110(18) 0.65579(19) 0.73366(17) 0.0336(5) Uani 1 1 d . . . . .
H8 H 0.141416 0.602412 0.698508 0.040 Uiso 1 1 calc R U . . .
C9 C 0.12062(19) 0.7509(2) 0.70748(17) 0.0389(6) Uani 1 1 d . . . . .
C10 C 0.1648(2) 0.8437(2) 0.7278(2) 0.0469(7) Uani 1 1 d . . . . .
H10 H 0.233506 0.848370 0.756766 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1080(3) 0.9291(3) 0.7054(2) 0.0605(9) Uani 1 1 d . . . . .
H11 H 0.138186 0.990665 0.720286 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0063(3) 0.9230(3) 0.6610(3) 0.0666(10) Uani 1 1 d . . . . .
H12 H -0.031526 0.980487 0.644765 0.080 Uiso 1 1 calc R U . . .
C13 C -0.0385(2) 0.8326(3) 0.6411(2) 0.0650(10) Uani 1 1 d . . . . .
H13 H -0.107373 0.828808 0.612392 0.078 Uiso 1 1 calc R U . . .
C14 C 0.0180(2) 0.7457(2) 0.6634(2) 0.0506(7) Uani 1 1 d . . . . .
H14 H -0.012982 0.684415 0.648697 0.061 Uiso 1 1 calc R U . . .
C15 C 0.19684(18) 0.62677(18) 0.83217(17) 0.0325(5) Uani 1 1 d . . . . .
C16 C 0.1566(2) 0.6804(2) 0.89287(19) 0.0435(6) Uani 1 1 d . . . . .
H16 H 0.121491 0.739032 0.874967 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1687(3) 0.6468(2) 0.9802(2) 0.0519(7) Uani 1 1 d . . . . .
H17 H 0.140918 0.682765 1.020232 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2214(2) 0.5610(2) 1.0080(2) 0.0478(7) Uani 1 1 d . . . . .
H18 H 0.229410 0.539017 1.066600 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2623(2) 0.5077(2) 0.9486(2) 0.0495(7) Uani 1 1 d . . . . .
H19 H 0.298557 0.449888 0.967248 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2495(2) 0.5400(2) 0.8617(2) 0.0445(6) Uani 1 1 d . . . . .
H20 H 0.276740 0.502982 0.821907 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4733(3) 0.8890(3) 0.6065(2) 0.0559(8) Uani 1 1 d . . . . .
H21A H 0.478645 0.956086 0.587345 0.084 Uiso 1 1 calc R U . . .
H21B H 0.414310 0.882607 0.630702 0.084 Uiso 1 1 calc R U . . .
H21C H 0.466969 0.845264 0.556196 0.084 Uiso 1 1 calc R U . . .
C22 C 0.5665(2) 0.86279(19) 0.67653(18) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.5753(2) 0.89350(19) 0.7670(2) 0.0429(6) Uani 1 1 d . . . . .
H23 H 0.523631 0.931078 0.781337 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6608(2) 0.8675(2) 0.8340(2) 0.0431(6) Uani 1 1 d . . . . .
H24 H 0.664398 0.887966 0.892436 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.8107(2) 0.81612(19) 0.0415(6) Uani 1 1 d . . . . .
C26 C 0.7319(2) 0.7793(2) 0.72614(19) 0.0414(6) Uani 1 1 d . . . . .
H26 H 0.782941 0.740573 0.712042 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6457(2) 0.8049(2) 0.65712(18) 0.0402(6) Uani 1 1 d . . . . .
H27 H 0.641384 0.783569 0.598801 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8339(2) 0.7837(3) 0.8920(2) 0.0552(8) Uani 1 1 d . . . . .
H28 H 0.811389 0.786824 0.947994 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8740(3) 0.6805(3) 0.8845(3) 0.0732(11) Uani 1 1 d . . . . .
H29A H 0.819020 0.633836 0.877658 0.110 Uiso 1 1 calc R U . . .
H29B H 0.925316 0.665208 0.937636 0.110 Uiso 1 1 calc R U . . .
H29C H 0.903049 0.676934 0.833289 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9177(3) 0.8613(3) 0.8977(3) 0.0811(13) Uani 1 1 d . . . . .
H30A H 0.975248 0.844440 0.945385 0.122 Uiso 1 1 calc R U . . .
H30B H 0.892182 0.925162 0.909179 0.122 Uiso 1 1 calc R U . . .
H30C H 0.938308 0.863188 0.842054 0.122 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 N1 2.130(2) . ?
Ru1 C26 2.149(2) . ?
Ru1 C24 2.163(3) . ?
Ru1 C27 2.181(2) . ?
Ru1 C25 2.193(3) . ?
Ru1 C23 2.194(3) . ?
Ru1 C22 2.221(3) . ?
Ru1 Cl1 2.4112(7) . ?
Ru1 Cl2 2.4335(7) . ?
N1 C1 1.317(3) . ?
N1 C2 1.403(3) . ?
N2 C1 1.353(3) . ?
N2 C7 1.395(3) . ?
N2 C8 1.477(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.523(4) . ?
C8 C15 1.529(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.392(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.491(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.412(4) . ?
C22 C23 1.428(4) . ?
C23 C24 1.397(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.420(4) . ?
C25 C28 1.524(4) . ?
C26 C27 1.418(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.508(5) . ?
C28 C30 1.530(5) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
N1 Ru1 C26 142.35(9) . . ?
N1 Ru1 C24 132.05(10) . . ?
C26 Ru1 C24 68.21(11) . . ?
N1 Ru1 C27 106.89(9) . . ?
C26 Ru1 C27 38.23(10) . . ?
C24 Ru1 C27 80.51(11) . . ?
N1 Ru1 C25 169.01(9) . . ?
C26 Ru1 C25 38.18(11) . . ?
C24 Ru1 C25 38.20(11) . . ?
C27 Ru1 C25 69.20(11) . . ?
N1 Ru1 C23 100.36(10) . . ?
C26 Ru1 C23 80.51(10) . . ?
C24 Ru1 C23 37.39(11) . . ?
C27 Ru1 C23 67.77(10) . . ?
C25 Ru1 C23 68.66(11) . . ?
N1 Ru1 C22 89.25(9) . . ?
C26 Ru1 C22 68.35(10) . . ?
C24 Ru1 C22 68.01(11) . . ?
C27 Ru1 C22 37.42(10) . . ?
C25 Ru1 C22 81.66(10) . . ?
C23 Ru1 C22 37.74(10) . . ?
N1 Ru1 Cl1 85.81(6) . . ?
C26 Ru1 Cl1 130.86(8) . . ?
C24 Ru1 Cl1 86.35(8) . . ?
C27 Ru1 Cl1 165.85(8) . . ?
C25 Ru1 Cl1 97.15(8) . . ?
C23 Ru1 Cl1 104.43(8) . . ?
C22 Ru1 Cl1 139.91(7) . . ?
N1 Ru1 Cl2 85.18(6) . . ?
C26 Ru1 Cl2 87.22(8) . . ?
C24 Ru1 Cl2 141.79(8) . . ?
C27 Ru1 Cl2 98.31(8) . . ?
C25 Ru1 Cl2 105.41(8) . . ?
C23 Ru1 Cl2 165.95(7) . . ?
C22 Ru1 Cl2 130.45(8) . . ?
Cl1 Ru1 Cl2 88.76(3) . . ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Ru1 125.45(17) . . ?
C2 N1 Ru1 128.51(15) . . ?
C1 N2 C7 106.98(19) . . ?
C1 N2 C8 127.7(2) . . ?
C7 N2 C8 125.3(2) . . ?
N1 C1 N2 112.8(2) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 N1 131.3(2) . . ?
C7 C2 N1 108.4(2) . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.3(3) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N2 C7 C6 132.1(2) . . ?
N2 C7 C2 105.8(2) . . ?
C6 C7 C2 122.1(2) . . ?
N2 C8 C9 111.3(2) . . ?
N2 C8 C15 110.5(2) . . ?
C9 C8 C15 114.6(2) . . ?
N2 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
C15 C8 H8 106.6 . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 C8 121.7(2) . . ?
C14 C9 C8 119.7(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 118.2(2) . . ?
C16 C15 C8 123.1(2) . . ?
C20 C15 C8 118.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C21 122.0(3) . . ?
C23 C22 C21 119.6(3) . . ?
C27 C22 Ru1 69.77(14) . . ?
C23 C22 Ru1 70.11(14) . . ?
C21 C22 Ru1 130.0(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 Ru1 70.11(15) . . ?
C22 C23 Ru1 72.14(15) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
Ru1 C23 H23 130.6 . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 Ru1 72.50(16) . . ?
C25 C24 Ru1 72.03(15) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
Ru1 C24 H24 129.3 . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 C28 123.4(3) . . ?
C24 C25 C28 120.2(3) . . ?
C26 C25 Ru1 69.22(15) . . ?
C24 C25 Ru1 69.77(15) . . ?
C28 C25 Ru1 129.7(2) . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 Ru1 72.12(14) . . ?
C25 C26 Ru1 72.60(14) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
Ru1 C26 H26 128.8 . . ?
C22 C27 C26 120.3(2) . . ?
C22 C27 Ru1 72.81(14) . . ?
C26 C27 Ru1 69.65(14) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
Ru1 C27 H27 130.3 . . ?
C29 C28 C25 113.7(3) . . ?
C29 C28 C30 111.4(3) . . ?
C25 C28 C30 109.3(3) . . ?
C29 C28 H28 107.4 . . ?
C25 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 -0.7(3) . . . . ?
Ru1 N1 C1 N2 176.16(16) . . . . ?
C7 N2 C1 N1 0.0(3) . . . . ?
C8 N2 C1 N1 -179.5(2) . . . . ?
C1 N1 C2 C3 -178.4(3) . . . . ?
Ru1 N1 C2 C3 4.9(4) . . . . ?
C1 N1 C2 C7 1.2(3) . . . . ?
Ru1 N1 C2 C7 -175.58(16) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
N1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C1 N2 C7 C6 -179.8(3) . . . . ?
C8 N2 C7 C6 -0.3(4) . . . . ?
C1 N2 C7 C2 0.7(3) . . . . ?
C8 N2 C7 C2 -179.8(2) . . . . ?
C5 C6 C7 N2 -177.7(3) . . . . ?
C5 C6 C7 C2 1.7(4) . . . . ?
C3 C2 C7 N2 178.5(2) . . . . ?
N1 C2 C7 N2 -1.2(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
N1 C2 C7 C6 179.3(2) . . . . ?
C1 N2 C8 C9 92.5(3) . . . . ?
C7 N2 C8 C9 -86.9(3) . . . . ?
C1 N2 C8 C15 -36.1(3) . . . . ?
C7 N2 C8 C15 144.5(2) . . . . ?
N2 C8 C9 C10 -48.4(3) . . . . ?
C15 C8 C9 C10 77.9(3) . . . . ?
N2 C8 C9 C14 132.7(3) . . . . ?
C15 C8 C9 C14 -101.0(3) . . . . ?
C14 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C8 C9 C14 C13 178.5(3) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
N2 C8 C15 C16 128.8(3) . . . . ?
C9 C8 C15 C16 2.1(3) . . . . ?
N2 C8 C15 C20 -54.5(3) . . . . ?
C9 C8 C15 C20 178.8(2) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C8 C15 C16 C17 176.2(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.8(5) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C8 C15 C20 C19 -177.1(3) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 C24 178.4(3) . . . . ?
Ru1 C22 C23 C24 52.8(2) . . . . ?
C27 C22 C23 Ru1 -52.2(2) . . . . ?
C21 C22 C23 Ru1 125.5(3) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
Ru1 C23 C24 C25 54.3(2) . . . . ?
C22 C23 C24 Ru1 -53.8(2) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
Ru1 C24 C25 C26 52.8(2) . . . . ?
C23 C24 C25 C28 -179.5(3) . . . . ?
Ru1 C24 C25 C28 -125.0(3) . . . . ?
C23 C24 C25 Ru1 -54.5(2) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C28 C25 C26 C27 179.4(3) . . . . ?
Ru1 C25 C26 C27 54.8(2) . . . . ?
C24 C25 C26 Ru1 -53.1(2) . . . . ?
C28 C25 C26 Ru1 124.6(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C21 C22 C27 C26 -178.3(3) . . . . ?
Ru1 C22 C27 C26 -53.0(2) . . . . ?
C23 C22 C27 Ru1 52.4(2) . . . . ?
C21 C22 C27 Ru1 -125.3(3) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
Ru1 C26 C27 C22 54.4(2) . . . . ?
C25 C26 C27 Ru1 -55.0(2) . . . . ?
C26 C25 C28 C29 -36.3(4) . . . . ?
C24 C25 C28 C29 141.3(3) . . . . ?
Ru1 C25 C28 C29 53.4(4) . . . . ?
C26 C25 C28 C30 88.8(4) . . . . ?
C24 C25 C28 C30 -93.6(3) . . . . ?
Ru1 C25 C28 C30 178.5(2) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_namiko222
_database_code_depnum_ccdc_archive 'CCDC 2061422'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-05-11 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         'C23 H32 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C23 H32 Cl2 N2 O2 Ru'
_chemical_formula_weight         540.47

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.6323(9)
_cell_length_b                   30.6323(9)
_cell_length_c                   14.2515(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11581.1(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    58790
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      28.17

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             5004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.9215
_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            49001
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         27.880
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6081
_reflns_number_gt                4675
_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    'SHELXT-2018/2 (Sheldrick, 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)+(0.0492P)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         6081
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.30072(2) 0.18240(2) 0.49308(2) 0.04032(8) Uani 1 1 d . . . . .
Cl1 Cl 0.26752(3) 0.09220(3) 0.49754(5) 0.0581(2) Uani 1 1 d . . . . .
Cl2 Cl 0.38378(3) 0.19352(3) 0.46353(5) 0.05712(19) Uani 1 1 d . . . . .
O1 O 0.14317(11) 0.08973(12) 0.0602(2) 0.0972(9) Uani 1 1 d . . . . .
O2 O 0.15374(13) 0.11068(19) 0.2150(3) 0.1300(15) Uani 1 1 d . . . . .
N1 N 0.29181(8) 0.17419(8) 0.34483(15) 0.0415(5) Uani 1 1 d . . . . .
N2 N 0.25732(8) 0.14340(8) 0.20523(16) 0.0433(5) Uani 1 1 d . . . . .
C1 C 0.25665(10) 0.13526(10) 0.29887(19) 0.0444(6) Uani 1 1 d . . . . .
H1 H 0.233641 0.105170 0.327659 0.053 Uiso 1 1 calc R U . . .
C2 C 0.31795(10) 0.21132(9) 0.27690(18) 0.0396(5) Uani 1 1 d . . . . .
C3 C 0.35890(10) 0.26014(10) 0.2840(2) 0.0458(6) Uani 1 1 d . . . . .
H3 H 0.374070 0.272848 0.341823 0.055 Uiso 1 1 calc R U . . .
C4 C 0.37673(11) 0.28957(10) 0.2036(2) 0.0502(7) Uani 1 1 d . . . . .
C5 C 0.42164(14) 0.34244(13) 0.2103(3) 0.0717(10) Uani 1 1 d . . . . .
H5A H 0.412317 0.366173 0.187642 0.108 Uiso 1 1 calc R U . . .
H5B H 0.448783 0.344722 0.172908 0.108 Uiso 1 1 calc R U . . .
H5C H 0.432273 0.349924 0.274490 0.108 Uiso 1 1 calc R U . . .
C6 C 0.35362(11) 0.26975(11) 0.1148(2) 0.0481(6) Uani 1 1 d . . . . .
C7 C 0.37274(15) 0.30241(14) 0.0280(2) 0.0685(9) Uani 1 1 d . . . . .
H7A H 0.408691 0.317283 0.024150 0.103 Uiso 1 1 calc R U . . .
H7B H 0.364210 0.328563 0.031438 0.103 Uiso 1 1 calc R U . . .
H7C H 0.357453 0.282128 -0.026676 0.103 Uiso 1 1 calc R U . . .
C8 C 0.31420(11) 0.22071(11) 0.1071(2) 0.0459(6) Uani 1 1 d . . . . .
H8 H 0.300068 0.207110 0.049007 0.055 Uiso 1 1 calc R U . . .
C9 C 0.29626(10) 0.19223(9) 0.18914(19) 0.0400(5) Uani 1 1 d . . . . .
C10 C 0.21998(11) 0.10990(11) 0.1371(2) 0.0535(7) Uani 1 1 d . . . . .
H10A H 0.206935 0.075169 0.156332 0.064 Uiso 1 1 calc R U . . .
H10B H 0.235929 0.114380 0.076359 0.064 Uiso 1 1 calc R U . . .
C11 C 0.17690(13) 0.12052(15) 0.1289(3) 0.0719(10) Uani 1 1 d . . . . .
H11 H 0.190066 0.156002 0.112547 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1485(3) 0.1126(3) -0.0282(4) 0.145(2) Uani 1 1 d . . . . .
H12A H 0.118752 0.092521 -0.065032 0.218 Uiso 1 1 calc R U . . .
H12B H 0.177277 0.115106 -0.059951 0.218 Uiso 1 1 calc R U . . .
H12C H 0.152941 0.145679 -0.019848 0.218 Uiso 1 1 calc R U . . .
C13 C 0.1173(3) 0.1272(4) 0.2242(6) 0.217(5) Uani 1 1 d . . . . .
H13A H 0.120865 0.142543 0.284542 0.325 Uiso 1 1 calc R U . . .
H13B H 0.083894 0.098736 0.218197 0.325 Uiso 1 1 calc R U . . .
H13C H 0.122846 0.151278 0.175870 0.325 Uiso 1 1 calc R U . . .
C14 C 0.38943(15) 0.29907(14) 0.5623(3) 0.0793(11) Uani 1 1 d . . . . .
H14A H 0.411524 0.285740 0.572384 0.119 Uiso 1 1 calc R U . . .
H14B H 0.394503 0.322836 0.610946 0.119 Uiso 1 1 calc R U . . .
H14C H 0.396616 0.315625 0.502462 0.119 Uiso 1 1 calc R U . . .
C15 C 0.33544(12) 0.25663(10) 0.5641(2) 0.0530(7) Uani 1 1 d . . . . .
C16 C 0.30000(13) 0.25338(10) 0.4979(2) 0.0526(7) Uani 1 1 d . . . . .
H16 H 0.309484 0.278493 0.452873 0.063 Uiso 1 1 calc R U . . .
C17 C 0.24972(12) 0.21206(11) 0.4990(2) 0.0519(7) Uani 1 1 d . . . . .
H17 H 0.227008 0.210346 0.453816 0.062 Uiso 1 1 calc R U . . .
C18 C 0.23365(12) 0.17381(11) 0.5669(2) 0.0514(7) Uani 1 1 d . . . . .
C19 C 0.27034(12) 0.17769(12) 0.6338(2) 0.0517(7) Uani 1 1 d . . . . .
H19 H 0.260883 0.152781 0.679223 0.062 Uiso 1 1 calc R U . . .
C20 C 0.31979(12) 0.21772(11) 0.6326(2) 0.0523(7) Uani 1 1 d . . . . .
H20 H 0.342748 0.219064 0.676833 0.063 Uiso 1 1 calc R U . . .
C21 C 0.18045(14) 0.12889(14) 0.5727(3) 0.0716(10) Uani 1 1 d . . . . .
H21 H 0.183174 0.098930 0.585755 0.086 Uiso 1 1 calc R U . . .
C22 C 0.15047(17) 0.11918(19) 0.4829(4) 0.1011(15) Uani 1 1 d . . . . .
H22A H 0.117322 0.090674 0.491436 0.152 Uiso 1 1 calc R U . . .
H22B H 0.167200 0.112391 0.432854 0.152 Uiso 1 1 calc R U . . .
H22C H 0.147892 0.148327 0.467580 0.152 Uiso 1 1 calc R U . . .
C23 C 0.15313(18) 0.13639(19) 0.6556(4) 0.1123(18) Uani 1 1 d . . . . .
H23A H 0.119838 0.107703 0.660864 0.168 Uiso 1 1 calc R U . . .
H23B H 0.150865 0.166191 0.645619 0.168 Uiso 1 1 calc R U . . .
H23C H 0.171535 0.139983 0.712331 0.168 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 N1 2.129(2) . ?
Ru1 C17 2.166(3) . ?
Ru1 C19 2.184(3) . ?
Ru1 C16 2.186(2) . ?
Ru1 C20 2.199(3) . ?
Ru1 C18 2.204(3) . ?
Ru1 C15 2.215(3) . ?
Ru1 Cl1 2.4213(7) . ?
Ru1 Cl2 2.4293(8) . ?
O1 C11 1.394(4) . ?
O1 C12 1.411(7) . ?
O2 C11 1.373(5) . ?
O2 C13 1.444(7) . ?
N1 C1 1.314(3) . ?
N1 C2 1.401(3) . ?
N2 C1 1.356(3) . ?
N2 C9 1.389(3) . ?
N2 C10 1.459(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(4) . ?
C2 C9 1.400(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.429(4) . ?
C4 C5 1.516(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.383(4) . ?
C6 C7 1.513(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.508(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.403(4) . ?
C15 C20 1.426(4) . ?
C16 C17 1.423(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.433(4) . ?
C18 C21 1.521(5) . ?
C19 C20 1.393(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.515(6) . ?
C21 C23 1.530(6) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N1 Ru1 C17 90.66(10) . . ?
N1 Ru1 C19 151.38(11) . . ?
C17 Ru1 C19 67.62(11) . . ?
N1 Ru1 C16 94.84(10) . . ?
C17 Ru1 C16 38.16(12) . . ?
C19 Ru1 C16 79.69(11) . . ?
N1 Ru1 C20 160.47(10) . . ?
C17 Ru1 C20 80.11(11) . . ?
C19 Ru1 C20 37.06(12) . . ?
C16 Ru1 C20 67.32(11) . . ?
N1 Ru1 C18 113.75(10) . . ?
C17 Ru1 C18 37.50(11) . . ?
C19 Ru1 C18 38.11(11) . . ?
C16 Ru1 C18 68.37(11) . . ?
C20 Ru1 C18 68.26(12) . . ?
N1 Ru1 C15 122.83(10) . . ?
C17 Ru1 C15 68.19(12) . . ?
C19 Ru1 C15 67.58(12) . . ?
C16 Ru1 C15 37.18(12) . . ?
C20 Ru1 C15 37.68(11) . . ?
C18 Ru1 C15 81.08(12) . . ?
N1 Ru1 Cl1 86.29(6) . . ?
C17 Ru1 Cl1 119.88(9) . . ?
C19 Ru1 Cl1 88.77(8) . . ?
C16 Ru1 Cl1 157.92(9) . . ?
C20 Ru1 Cl1 113.23(8) . . ?
C18 Ru1 Cl1 90.96(8) . . ?
C15 Ru1 Cl1 150.63(9) . . ?
N1 Ru1 Cl2 84.72(6) . . ?
C17 Ru1 Cl2 150.74(9) . . ?
C19 Ru1 Cl2 123.37(9) . . ?
C16 Ru1 Cl2 113.37(9) . . ?
C20 Ru1 Cl2 94.92(9) . . ?
C18 Ru1 Cl2 161.47(9) . . ?
C15 Ru1 Cl2 90.20(8) . . ?
Cl1 Ru1 Cl2 88.70(3) . . ?
C11 O1 C12 115.5(4) . . ?
C11 O2 C13 114.1(5) . . ?
C1 N1 C2 105.6(2) . . ?
C1 N1 Ru1 126.89(18) . . ?
C2 N1 Ru1 127.05(17) . . ?
C1 N2 C9 106.6(2) . . ?
C1 N2 C10 126.2(2) . . ?
C9 N2 C10 126.6(2) . . ?
N1 C1 N2 113.2(2) . . ?
N1 C1 H1 123.4 . . ?
N2 C1 H1 123.4 . . ?
C3 C2 C9 119.9(2) . . ?
C3 C2 N1 131.5(2) . . ?
C9 C2 N1 108.6(2) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C6 120.3(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C4 C5 120.1(3) . . ?
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 120.7(3) . . ?
C8 C6 C7 119.5(3) . . ?
C4 C6 C7 119.8(3) . . ?
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 117.9(3) . . ?
C6 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
N2 C9 C8 132.0(3) . . ?
N2 C9 C2 106.0(2) . . ?
C8 C9 C2 122.1(2) . . ?
N2 C10 C11 111.2(3) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C11 O1 110.7(3) . . ?
O2 C11 C10 107.1(3) . . ?
O1 C11 C10 109.9(3) . . ?
O2 C11 H11 109.7 . . ?
O1 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.4(3) . . ?
C16 C15 C14 121.7(3) . . ?
C20 C15 C14 119.8(3) . . ?
C16 C15 Ru1 70.28(16) . . ?
C20 C15 Ru1 70.52(16) . . ?
C14 C15 Ru1 129.3(2) . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 Ru1 72.54(15) . . ?
C17 C16 Ru1 70.15(14) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
Ru1 C16 H16 130.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 Ru1 72.69(16) . . ?
C16 C17 Ru1 71.68(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
Ru1 C17 H17 128.7 . . ?
C17 C18 C19 117.1(3) . . ?
C17 C18 C21 124.2(3) . . ?
C19 C18 C21 118.7(3) . . ?
C17 C18 Ru1 69.81(16) . . ?
C19 C18 Ru1 70.22(16) . . ?
C21 C18 Ru1 130.3(2) . . ?
C20 C19 C18 121.9(3) . . ?
C20 C19 Ru1 72.02(16) . . ?
C18 C19 Ru1 71.67(16) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
Ru1 C19 H19 129.9 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 Ru1 70.92(16) . . ?
C15 C20 Ru1 71.80(16) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
Ru1 C20 H20 130.1 . . ?
C22 C21 C18 113.7(3) . . ?
C22 C21 C23 111.0(4) . . ?
C18 C21 C23 109.0(3) . . ?
C22 C21 H21 107.7 . . ?
C18 C21 H21 107.7 . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 0.2(3) . . . . ?
Ru1 N1 C1 N2 172.83(17) . . . . ?
C9 N2 C1 N1 -0.5(3) . . . . ?
C10 N2 C1 N1 -172.7(2) . . . . ?
C1 N1 C2 C3 -179.7(3) . . . . ?
Ru1 N1 C2 C3 7.7(4) . . . . ?
C1 N1 C2 C9 0.2(3) . . . . ?
Ru1 N1 C2 C9 -172.45(16) . . . . ?
C9 C2 C3 C4 1.6(4) . . . . ?
N1 C2 C3 C4 -178.6(3) . . . . ?
C2 C3 C4 C6 -0.6(4) . . . . ?
C2 C3 C4 C5 -179.2(3) . . . . ?
C3 C4 C6 C8 -1.8(4) . . . . ?
C5 C4 C6 C8 176.8(3) . . . . ?
C3 C4 C6 C7 178.9(3) . . . . ?
C5 C4 C6 C7 -2.5(4) . . . . ?
C4 C6 C8 C9 3.0(4) . . . . ?
C7 C6 C8 C9 -177.6(3) . . . . ?
C1 N2 C9 C8 -179.8(3) . . . . ?
C10 N2 C9 C8 -7.6(4) . . . . ?
C1 N2 C9 C2 0.5(3) . . . . ?
C10 N2 C9 C2 172.8(2) . . . . ?
C6 C8 C9 N2 178.3(3) . . . . ?
C6 C8 C9 C2 -2.1(4) . . . . ?
C3 C2 C9 N2 179.4(2) . . . . ?
N1 C2 C9 N2 -0.4(3) . . . . ?
C3 C2 C9 C8 -0.2(4) . . . . ?
N1 C2 C9 C8 179.9(2) . . . . ?
C1 N2 C10 C11 87.5(4) . . . . ?
C9 N2 C10 C11 -83.2(4) . . . . ?
C13 O2 C11 O1 -70.5(6) . . . . ?
C13 O2 C11 C10 169.8(5) . . . . ?
C12 O1 C11 O2 142.9(5) . . . . ?
C12 O1 C11 C10 -99.0(5) . . . . ?
N2 C10 C11 O2 -62.7(4) . . . . ?
N2 C10 C11 O1 177.0(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 177.8(3) . . . . ?
Ru1 C15 C16 C17 53.1(2) . . . . ?
C20 C15 C16 Ru1 -53.4(2) . . . . ?
C14 C15 C16 Ru1 124.7(3) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
Ru1 C16 C17 C18 55.3(2) . . . . ?
C15 C16 C17 Ru1 -54.2(2) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
Ru1 C17 C18 C19 53.6(2) . . . . ?
C16 C17 C18 C21 179.4(3) . . . . ?
Ru1 C17 C18 C21 -125.7(3) . . . . ?
C16 C17 C18 Ru1 -54.8(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C21 C18 C19 C20 179.9(3) . . . . ?
Ru1 C18 C19 C20 53.9(2) . . . . ?
C17 C18 C19 Ru1 -53.4(2) . . . . ?
C21 C18 C19 Ru1 126.0(3) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
Ru1 C19 C20 C15 54.1(2) . . . . ?
C18 C19 C20 Ru1 -53.8(2) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
C14 C15 C20 C19 -178.5(3) . . . . ?
Ru1 C15 C20 C19 -53.6(2) . . . . ?
C16 C15 C20 Ru1 53.2(2) . . . . ?
C14 C15 C20 Ru1 -124.9(3) . . . . ?
C17 C18 C21 C22 18.5(5) . . . . ?
C19 C18 C21 C22 -160.8(3) . . . . ?
Ru1 C18 C21 C22 -73.2(4) . . . . ?
C17 C18 C21 C23 -105.8(4) . . . . ?
C19 C18 C21 C23 74.8(4) . . . . ?
Ru1 C18 C21 C23 162.5(3) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.064

