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

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

data_19216a
_database_code_depnum_ccdc_archive 'CCDC 2223210'
loop_
_audit_author_name
_audit_author_address
'Hamid R. Shahsavari'
;Institute for Advanced Studies in Basic Sciences (IASBS)
Iran
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
#_shelx_SHELXL_version_number      '2018/1' 
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 Cl N4 O Ru, Cl'
_chemical_formula_sum            'C19 H22 Cl2 N4 O Ru'
_chemical_formula_weight         494.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9611(6)
_cell_length_b                   13.8587(6)
_cell_length_c                   11.9663(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.052(2)
_cell_angle_gamma                90
_cell_volume                     1939.88(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    1.101
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   
; 
Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). 
J. Appl.Cryst. 48, 3-10. 
;
#_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker Photon II cmos'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21686
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         27.180
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4305
_reflns_number_gt                3739
_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       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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)+(0.0250P)²+2.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4305
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.43402(2) 0.71032(2) 0.21588(2) 0.01245(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59138(5) 0.81980(5) 0.27163(6) 0.02284(14) Uani 1 1 d . . . . .
O1 O 0.60267(15) 0.53877(12) 0.60475(15) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.45127(17) 0.69577(14) 0.39312(17) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.54082(17) 0.60980(14) 0.55735(17) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.67593(18) 0.51845(15) 0.40997(18) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.55790(17) 0.60382(14) 0.25720(17) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.3933(2) 0.74864(17) 0.4556(2) 0.0160(5) Uani 1 1 d . . . . .
H1 H 0.340375 0.795722 0.418951 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4093(2) 0.73576(18) 0.5734(2) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.4843(2) 0.66532(18) 0.6223(2) 0.0176(5) Uani 1 1 d . . . . .
H3 H 0.497294 0.654935 0.702425 0.021 Uiso 1 1 calc R U . . .
C4 C 0.52734(19) 0.62955(16) 0.4432(2) 0.0137(4) Uani 1 1 d . . . . .
C5 C 0.5918(2) 0.57890(16) 0.3685(2) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.7279(2) 0.47630(18) 0.3330(2) 0.0198(5) Uani 1 1 d . . . . .
H6 H 0.788384 0.432151 0.359503 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6969(2) 0.49462(18) 0.2172(2) 0.0199(5) Uani 1 1 d . . . . .
H7 H 0.733227 0.462840 0.164119 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6106(2) 0.56124(18) 0.1820(2) 0.0183(5) Uani 1 1 d . . . . .
H8 H 0.588487 0.577042 0.103199 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3448(2) 0.7943(2) 0.6450(2) 0.0247(6) Uani 1 1 d . . . . .
H9A H 0.370130 0.861615 0.646892 0.037 Uiso 1 1 d R U . . .
H9B H 0.359549 0.768421 0.722972 0.037 Uiso 1 1 d R U . . .
H9C H 0.262719 0.790918 0.611949 0.037 Uiso 1 1 d R U . . .
C10 C 0.26080(19) 0.64682(17) 0.1601(2) 0.0150(5) Uani 1 1 d . . . . .
C11 C 0.3326(2) 0.62067(17) 0.0844(2) 0.0166(5) Uani 1 1 d . . . . .
H11 H 0.343250 0.554188 0.070330 0.020 Uiso 1 1 calc R U . . .
C12 C 0.3889(2) 0.69017(18) 0.0291(2) 0.0176(5) Uani 1 1 d . . . . .
H12 H 0.433577 0.669816 -0.023509 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3791(2) 0.78912(18) 0.0514(2) 0.0177(5) Uani 1 1 d . . . . .
C14 C 0.3095(2) 0.81738(18) 0.1305(2) 0.0174(5) Uani 1 1 d . . . . .
H14 H 0.302460 0.883760 0.147680 0.021 Uiso 1 1 calc R U . . .
C15 C 0.25182(19) 0.74770(17) 0.1828(2) 0.0149(5) Uani 1 1 d . . . . .
H15 H 0.205868 0.768000 0.234290 0.018 Uiso 1 1 calc R U . . .
C16 C 0.1991(2) 0.56799(17) 0.2102(2) 0.0168(5) Uani 1 1 d . . . . .
H16 H 0.254135 0.513646 0.233077 0.020 Uiso 1 1 calc R U . . .
C17 C 0.1552(2) 0.59875(19) 0.3156(2) 0.0229(5) Uani 1 1 d . . . . .
H17A H 0.104265 0.654438 0.296691 0.034 Uiso 1 1 d R U . . .
H17B H 0.220003 0.616364 0.376889 0.034 Uiso 1 1 d R U . . .
H17C H 0.113119 0.545227 0.341116 0.034 Uiso 1 1 d R U . . .
C18 C 0.1017(2) 0.5310(2) 0.1158(2) 0.0249(6) Uani 1 1 d . . . . .
H18A H 0.049748 0.584297 0.087317 0.037 Uiso 1 1 d R U . . .
H18B H 0.059680 0.480253 0.146589 0.037 Uiso 1 1 d R U . . .
H18C H 0.133475 0.504676 0.052987 0.037 Uiso 1 1 d R U . . .
C19 C 0.4459(2) 0.8619(2) -0.0004(2) 0.0246(6) Uani 1 1 d . . . . .
H19A H 0.513594 0.830895 -0.018492 0.037 Uiso 1 1 d R U . . .
H19B H 0.469757 0.914554 0.053977 0.037 Uiso 1 1 d R U . . .
H19C H 0.397960 0.887714 -0.070522 0.037 Uiso 1 1 d R U . . .
Cl2 Cl 0.62175(5) 0.63442(4) 0.90260(5) 0.01828(12) Uani 1 1 d . . . . .


_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 N4 2.077(2) . ?
Ru1 N1 2.097(2) . ?
Ru1 C11 2.167(2) . ?
Ru1 C15 2.194(2) . ?
Ru1 C14 2.197(2) . ?
Ru1 C12 2.205(2) . ?
Ru1 C10 2.222(2) . ?
Ru1 C13 2.227(2) . ?
Ru1 Cl1 2.4011(6) . ?
O1 N2 1.290(3) . ?
N1 C1 1.339(3) . ?
N1 C4 1.342(3) . ?
N2 C3 1.368(3) . ?
N2 C4 1.370(3) . ?
N3 C5 1.324(3) . ?
N3 C6 1.347(3) . ?
N4 C8 1.339(3) . ?
N4 C5 1.354(3) . ?
C1 C2 1.394(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(4) . ?
C2 C9 1.505(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.473(3) . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.419(3) . ?
C10 C15 1.433(3) . ?
C10 C16 1.511(3) . ?
C11 C12 1.416(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.439(3) . ?
C13 C19 1.499(3) . ?
C14 C15 1.407(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.525(3) . ?
C16 C18 1.532(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N4 Ru1 N1 77.07(8) . . ?
N4 Ru1 C11 91.66(8) . . ?
N1 Ru1 C11 126.95(8) . . ?
N4 Ru1 C15 147.48(8) . . ?
N1 Ru1 C15 95.13(8) . . ?
C11 Ru1 C15 67.65(9) . . ?
N4 Ru1 C14 166.26(8) . . ?
N1 Ru1 C14 116.67(8) . . ?
C11 Ru1 C14 80.05(9) . . ?
C15 Ru1 C14 37.38(9) . . ?
N4 Ru1 C12 99.38(8) . . ?
N1 Ru1 C12 164.69(8) . . ?
C11 Ru1 C12 37.79(9) . . ?
C15 Ru1 C12 79.81(9) . . ?
C14 Ru1 C12 67.39(9) . . ?
N4 Ru1 C10 111.36(8) . . ?
N1 Ru1 C10 98.89(8) . . ?
C11 Ru1 C10 37.70(9) . . ?
C15 Ru1 C10 37.85(9) . . ?
C14 Ru1 C10 68.20(9) . . ?
C12 Ru1 C10 68.25(9) . . ?
N4 Ru1 C13 128.56(8) . . ?
N1 Ru1 C13 152.82(8) . . ?
C11 Ru1 C13 67.80(9) . . ?
C15 Ru1 C13 68.04(9) . . ?
C14 Ru1 C13 37.97(9) . . ?
C12 Ru1 C13 37.01(9) . . ?
C10 Ru1 C13 81.02(9) . . ?
N4 Ru1 Cl1 84.49(6) . . ?
N1 Ru1 Cl1 82.76(5) . . ?
C11 Ru1 Cl1 148.41(7) . . ?
C15 Ru1 Cl1 126.33(6) . . ?
C14 Ru1 Cl1 96.80(7) . . ?
C12 Ru1 Cl1 111.94(7) . . ?
C10 Ru1 Cl1 164.07(6) . . ?
C13 Ru1 Cl1 90.30(7) . . ?
C1 N1 C4 120.5(2) . . ?
C1 N1 Ru1 123.96(16) . . ?
C4 N1 Ru1 115.56(15) . . ?
O1 N2 C3 119.0(2) . . ?
O1 N2 C4 121.9(2) . . ?
C3 N2 C4 119.0(2) . . ?
C5 N3 C6 116.2(2) . . ?
C8 N4 C5 117.6(2) . . ?
C8 N4 Ru1 124.47(17) . . ?
C5 N4 Ru1 117.88(16) . . ?
N1 C1 C2 121.1(2) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C9 120.5(2) . . ?
C1 C2 C9 121.9(2) . . ?
N2 C3 C2 121.0(2) . . ?
N2 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
N1 C4 N2 120.6(2) . . ?
N1 C4 C5 116.5(2) . . ?
N2 C4 C5 122.8(2) . . ?
N3 C5 N4 125.3(2) . . ?
N3 C5 C4 121.8(2) . . ?
N4 C5 C4 112.8(2) . . ?
N3 C6 C7 122.7(2) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 117.1(2) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N4 C8 C7 121.0(2) . . ?
N4 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 116.7(2) . . ?
C11 C10 C16 118.7(2) . . ?
C15 C10 C16 124.6(2) . . ?
C11 C10 Ru1 69.05(13) . . ?
C15 C10 Ru1 70.04(13) . . ?
C16 C10 Ru1 132.00(16) . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 Ru1 72.57(14) . . ?
C10 C11 Ru1 73.25(13) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
Ru1 C11 H11 127.5 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 Ru1 72.33(14) . . ?
C11 C12 Ru1 69.64(13) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
Ru1 C12 H12 131.0 . . ?
C12 C13 C14 118.2(2) . . ?
C12 C13 C19 120.3(2) . . ?
C14 C13 C19 121.4(2) . . ?
C12 C13 Ru1 70.66(13) . . ?
C14 C13 Ru1 69.91(13) . . ?
C19 C13 Ru1 127.67(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 Ru1 71.20(13) . . ?
C13 C14 Ru1 72.12(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
Ru1 C14 H14 129.5 . . ?
C14 C15 C10 121.5(2) . . ?
C14 C15 Ru1 71.43(14) . . ?
C10 C15 Ru1 72.11(13) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
Ru1 C15 H15 129.8 . . ?
C10 C16 C17 114.1(2) . . ?
C10 C16 C18 107.9(2) . . ?
C17 C16 C18 111.3(2) . . ?
C10 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C4 N1 C1 C2 -0.7(3) . . . . ?
Ru1 N1 C1 C2 -179.60(17) . . . . ?
N1 C1 C2 C3 -1.6(4) . . . . ?
N1 C1 C2 C9 -179.9(2) . . . . ?
O1 N2 C3 C2 -173.8(2) . . . . ?
C4 N2 C3 C2 4.3(3) . . . . ?
C1 C2 C3 N2 -0.2(4) . . . . ?
C9 C2 C3 N2 178.0(2) . . . . ?
C1 N1 C4 N2 4.9(3) . . . . ?
Ru1 N1 C4 N2 -176.11(16) . . . . ?
C1 N1 C4 C5 -176.6(2) . . . . ?
Ru1 N1 C4 C5 2.4(3) . . . . ?
O1 N2 C4 N1 171.4(2) . . . . ?
C3 N2 C4 N1 -6.6(3) . . . . ?
O1 N2 C4 C5 -7.0(3) . . . . ?
C3 N2 C4 C5 174.9(2) . . . . ?
C6 N3 C5 N4 -2.7(4) . . . . ?
C6 N3 C5 C4 179.7(2) . . . . ?
C8 N4 C5 N3 2.7(4) . . . . ?
Ru1 N4 C5 N3 -174.16(19) . . . . ?
C8 N4 C5 C4 -179.5(2) . . . . ?
Ru1 N4 C5 C4 3.6(3) . . . . ?
N1 C4 C5 N3 173.9(2) . . . . ?
N2 C4 C5 N3 -7.6(4) . . . . ?
N1 C4 C5 N4 -3.9(3) . . . . ?
N2 C4 C5 N4 174.6(2) . . . . ?
C5 N3 C6 C7 0.4(4) . . . . ?
N3 C6 C7 C8 1.7(4) . . . . ?
C5 N4 C8 C7 -0.3(4) . . . . ?
Ru1 N4 C8 C7 176.37(18) . . . . ?
C6 C7 C8 N4 -1.8(4) . . . . ?
C15 C10 C11 C12 -2.9(3) . . . . ?
C16 C10 C11 C12 176.7(2) . . . . ?
Ru1 C10 C11 C12 -55.9(2) . . . . ?
C15 C10 C11 Ru1 52.98(18) . . . . ?
C16 C10 C11 Ru1 -127.4(2) . . . . ?
C10 C11 C12 C13 2.7(4) . . . . ?
Ru1 C11 C12 C13 -53.5(2) . . . . ?
C10 C11 C12 Ru1 56.2(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
Ru1 C12 C13 C14 -53.0(2) . . . . ?
C11 C12 C13 C19 175.3(2) . . . . ?
Ru1 C12 C13 C19 123.0(2) . . . . ?
C11 C12 C13 Ru1 52.3(2) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C19 C13 C14 C15 -176.8(2) . . . . ?
Ru1 C13 C14 C15 -54.2(2) . . . . ?
C12 C13 C14 Ru1 53.4(2) . . . . ?
C19 C13 C14 Ru1 -122.6(2) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
Ru1 C14 C15 C10 -54.1(2) . . . . ?
C13 C14 C15 Ru1 54.6(2) . . . . ?
C11 C10 C15 C14 1.3(3) . . . . ?
C16 C10 C15 C14 -178.3(2) . . . . ?
Ru1 C10 C15 C14 53.8(2) . . . . ?
C11 C10 C15 Ru1 -52.49(18) . . . . ?
C16 C10 C15 Ru1 127.9(2) . . . . ?
C11 C10 C16 C17 162.1(2) . . . . ?
C15 C10 C16 C17 -18.3(3) . . . . ?
Ru1 C10 C16 C17 75.4(3) . . . . ?
C11 C10 C16 C18 -73.6(3) . . . . ?
C15 C10 C16 C18 106.0(3) . . . . ?
Ru1 C10 C16 C18 -160.35(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 Cl2 0.95 2.76 3.566(3) 143.6 4_575 yes
C3 H3 Cl2 0.95 2.56 3.440(3) 154.5 . yes
C6 H6 Cl1 0.95 2.81 3.475(3) 127.8 2_645 yes
C7 H7 Cl1 0.95 2.87 3.487(3) 123.5 2_645 yes
C8 H8 Cl2 0.95 2.64 3.523(3) 155.4 1_554 yes

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.083

