# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_HG_with_S_ether_complex
_database_code_depnum_ccdc_archive 'CCDC 2262936'
loop_
_audit_author_name
_audit_author_address
'Shohei Katao'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 Cl2 N2 O Ru S'
_chemical_formula_sum            'C31 H38 Cl2 N2 O Ru S'
_chemical_formula_weight         658.66
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.1608(2)
_cell_length_b                   10.8969(2)
_cell_length_c                   21.8863(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.350(7)
_cell_angle_gamma                90
_cell_volume                     3053.95(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48124
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6778
_reflns_number_total             6986
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+2.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C8(H8A,H8B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C25(H25), C3(H3), C16(H16), C27(H27), C1(H1), C4(H4), C6(H6), C5(H5)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C10(H10A,H10B,H10C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49347(2) 0.44703(2) 0.71199(2) 0.01546(6) Uani 1 1 d . . . . .
Cl1 Cl 0.62778(4) 0.54455(4) 0.67378(2) 0.02332(11) Uani 1 1 d . . . . .
Cl2 Cl 0.39793(4) 0.34436(4) 0.77566(2) 0.02478(11) Uani 1 1 d . . . . .
S1 S 0.64372(4) 0.47210(5) 0.81928(2) 0.02200(10) Uani 1 1 d . . . . .
O1 O 0.58608(11) 0.27628(12) 0.71554(6) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.35770(13) 0.65745(14) 0.64791(7) 0.0189(3) Uani 1 1 d . . . . .
N2 N 0.41914(13) 0.69212(15) 0.74715(7) 0.0190(3) Uani 1 1 d . . . . .
C14 C 0.30853(15) 0.59793(17) 0.59014(8) 0.0183(3) Uani 1 1 d . . . . .
C18 C 0.16616(16) 0.47942(19) 0.53043(9) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.103023 0.435267 0.527681 0.028 Uiso 1 1 calc R U . . .
C25 C 0.42551(16) 0.65409(18) 0.91639(9) 0.0234(4) Uani 1 1 d . . . . .
H25 H 0.380300 0.629049 0.942193 0.028 Uiso 1 1 calc R U . . .
C26 C 0.52520(17) 0.69622(18) 0.94480(9) 0.0244(4) Uani 1 1 d . . . . .
C15 C 0.35146(15) 0.61009(17) 0.53764(9) 0.0205(4) Uani 1 1 d . . . . .
C24 C 0.39001(15) 0.64751(17) 0.85142(9) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.45571(15) 0.24790(18) 0.62609(9) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.45847(15) 0.68394(17) 0.81405(8) 0.0182(3) Uani 1 1 d . . . . .
C11 C 0.41359(14) 0.60539(17) 0.70192(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.20812(17) 0.48817(18) 0.47762(9) 0.0242(4) Uani 1 1 d . . . . .
C3 C 0.40594(17) 0.17717(19) 0.57403(10) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.349006 0.210806 0.543896 0.032 Uiso 1 1 calc R U . . .
C19 C 0.21501(16) 0.53415(18) 0.58716(9) 0.0210(4) Uani 1 1 d . . . . .
C16 C 0.30038(17) 0.55238(17) 0.48207(9) 0.0231(4) Uani 1 1 d . . . . .
H16 H 0.329688 0.557277 0.446343 0.028 Uiso 1 1 calc R U . . .
C27 C 0.58971(16) 0.73526(19) 0.90644(9) 0.0240(4) Uani 1 1 d . . . . .
H27 H 0.657539 0.765163 0.925225 0.029 Uiso 1 1 calc R U . . .
C7 C 0.53984(16) 0.19561(18) 0.66911(10) 0.0228(4) Uani 1 1 d . . . . .
C12 C 0.31924(16) 0.78216(18) 0.65599(9) 0.0229(4) Uani 1 1 d . . . . .
H12A H 0.242251 0.783415 0.649426 0.027 Uiso 1 1 calc R U . . .
H12B H 0.340435 0.840990 0.626779 0.027 Uiso 1 1 calc R U . . .
C28 C 0.55731(15) 0.73163(18) 0.84102(9) 0.0208(4) Uani 1 1 d . . . . .
C30 C 0.5639(2) 0.6980(2) 1.01530(10) 0.0335(5) Uani 1 1 d . . . . .
H30A H 0.515401 0.745549 1.033893 0.050 Uiso 1 1 calc R U . . .
H30B H 0.633237 0.735903 1.026372 0.050 Uiso 1 1 calc R U . . .
H30C H 0.568067 0.613826 1.031409 0.050 Uiso 1 1 calc R U . . .
C31 C 0.62713(16) 0.7817(2) 0.80138(9) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.620245 0.731203 0.763590 0.039 Uiso 1 1 calc R U . . .
H31B H 0.699806 0.780130 0.825493 0.039 Uiso 1 1 calc R U . . .
H31C H 0.606843 0.866359 0.789239 0.039 Uiso 1 1 calc R U . . .
C1 C 0.42222(17) 0.37019(19) 0.63874(10) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.365900 0.409621 0.610604 0.031 Uiso 1 1 calc R U . . .
C20 C 0.45036(17) 0.6808(2) 0.53989(10) 0.0275(4) Uani 1 1 d . . . . .
H20A H 0.433881 0.768187 0.533127 0.041 Uiso 1 1 calc R U . . .
H20B H 0.483464 0.650834 0.506979 0.041 Uiso 1 1 calc R U . . .
H20C H 0.498189 0.669553 0.581034 0.041 Uiso 1 1 calc R U . . .
C22 C 0.17102(17) 0.5178(2) 0.64444(10) 0.0284(4) Uani 1 1 d . . . . .
H22A H 0.222935 0.477164 0.677604 0.043 Uiso 1 1 calc R U . . .
H22B H 0.107785 0.467267 0.633626 0.043 Uiso 1 1 calc R U . . .
H22C H 0.153745 0.598215 0.659316 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4393(2) 0.0587(2) 0.56633(12) 0.0350(5) Uani 1 1 d . . . . .
H4 H 0.405914 0.011520 0.530860 0.042 Uiso 1 1 calc R U . . .
C9 C 0.71616(16) 0.3394(2) 0.80315(10) 0.0275(4) Uani 1 1 d . . . . .
H9A H 0.761015 0.364716 0.774759 0.033 Uiso 1 1 calc R U . . .
H9B H 0.762699 0.311832 0.843026 0.033 Uiso 1 1 calc R U . . .
C10 C 0.60509(18) 0.4167(2) 0.88792(10) 0.0290(4) Uani 1 1 d . . . . .
H10A H 0.562313 0.478895 0.902452 0.043 Uiso 1 1 calc R U . . .
H10B H 0.667433 0.399897 0.921165 0.043 Uiso 1 1 calc R U . . .
H10C H 0.564474 0.341056 0.877550 0.043 Uiso 1 1 calc R U . . .
C29 C 0.28003(15) 0.6063(2) 0.82212(10) 0.0259(4) Uani 1 1 d . . . . .
H29A H 0.245570 0.580491 0.855193 0.039 Uiso 1 1 calc R U . . .
H29B H 0.282099 0.537263 0.793732 0.039 Uiso 1 1 calc R U . . .
H29C H 0.241023 0.674391 0.798403 0.039 Uiso 1 1 calc R U . . .
C8 C 0.65034(16) 0.23214(19) 0.77390(10) 0.0262(4) Uani 1 1 d . . . . .
H8A H 0.695215 0.163728 0.766123 0.031 Uiso 1 1 calc R U . . .
H8B H 0.606298 0.202648 0.801943 0.031 Uiso 1 1 calc R U . . .
C13 C 0.37229(16) 0.81073(18) 0.72375(9) 0.0235(4) Uani 1 1 d . . . . .
H13A H 0.426411 0.874825 0.726272 0.028 Uiso 1 1 calc R U . . .
H13B H 0.321031 0.838027 0.747647 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5736(2) 0.0771(2) 0.66273(13) 0.0362(5) Uani 1 1 d . . . . .
H6 H 0.630344 0.042914 0.692804 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5218(2) 0.0095(2) 0.61071(14) 0.0435(6) Uani 1 1 d . . . . .
H5 H 0.543557 -0.072255 0.605576 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1536(2) 0.4303(2) 0.41621(11) 0.0353(5) Uani 1 1 d . . . . .
H21A H 0.124315 0.350909 0.424354 0.053 Uiso 1 1 calc R U . . .
H21B H 0.203750 0.418121 0.389921 0.053 Uiso 1 1 calc R U . . .
H21C H 0.097193 0.484315 0.394454 0.053 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 Cl1 2.3739(5) . ?
Ru1 Cl2 2.3630(5) . ?
Ru1 S1 2.7118(6) . ?
Ru1 O1 2.2159(13) . ?
Ru1 C11 2.0061(18) . ?
Ru1 C1 1.859(2) . ?
S1 C9 1.811(2) . ?
S1 C10 1.798(2) . ?
O1 C7 1.375(2) . ?
O1 C8 1.442(2) . ?
N1 C14 1.435(2) . ?
N1 C11 1.363(2) . ?
N1 C12 1.475(2) . ?
N2 C23 1.439(2) . ?
N2 C11 1.358(2) . ?
N2 C13 1.472(2) . ?
C14 C15 1.399(3) . ?
C14 C19 1.402(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(3) . ?
C18 C19 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(3) . ?
C25 C24 1.392(3) . ?
C26 C27 1.391(3) . ?
C26 C30 1.509(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.504(3) . ?
C24 C23 1.407(3) . ?
C24 C29 1.510(3) . ?
C2 C3 1.406(3) . ?
C2 C7 1.399(3) . ?
C2 C1 1.450(3) . ?
C23 C28 1.399(3) . ?
C17 C16 1.385(3) . ?
C17 C21 1.508(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C19 C22 1.508(3) . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C7 C6 1.383(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(3) . ?
C28 C31 1.504(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 H1 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.507(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cl1 Ru1 S1 78.846(17) . . ?
Cl2 Ru1 Cl1 163.855(19) . . ?
Cl2 Ru1 S1 85.297(16) . . ?
O1 Ru1 Cl1 86.56(4) . . ?
O1 Ru1 Cl2 86.85(4) . . ?
O1 Ru1 S1 76.65(4) . . ?
C11 Ru1 Cl1 89.44(5) . . ?
C11 Ru1 Cl2 97.78(5) . . ?
C11 Ru1 S1 105.50(5) . . ?
C11 Ru1 O1 175.00(6) . . ?
C1 Ru1 Cl1 99.56(7) . . ?
C1 Ru1 Cl2 93.68(7) . . ?
C1 Ru1 S1 156.03(6) . . ?
C1 Ru1 O1 79.39(7) . . ?
C1 Ru1 C11 98.37(8) . . ?
C9 S1 Ru1 93.57(7) . . ?
C10 S1 Ru1 113.54(8) . . ?
C10 S1 C9 99.08(11) . . ?
C7 O1 Ru1 111.41(11) . . ?
C7 O1 C8 120.69(15) . . ?
C8 O1 Ru1 121.09(11) . . ?
C14 N1 C12 115.12(15) . . ?
C11 N1 C14 128.24(16) . . ?
C11 N1 C12 114.25(15) . . ?
C23 N2 C13 115.58(15) . . ?
C11 N2 C23 130.15(16) . . ?
C11 N2 C13 114.18(15) . . ?
C15 C14 N1 119.69(17) . . ?
C15 C14 C19 121.71(17) . . ?
C19 C14 N1 118.51(16) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.32(19) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.14(18) . . ?
C25 C26 C30 121.40(19) . . ?
C27 C26 C25 118.32(18) . . ?
C27 C26 C30 120.28(19) . . ?
C14 C15 C20 122.17(17) . . ?
C16 C15 C14 117.92(18) . . ?
C16 C15 C20 119.90(17) . . ?
C25 C24 C23 118.06(18) . . ?
C25 C24 C29 120.79(17) . . ?
C23 C24 C29 121.13(17) . . ?
C3 C2 C1 123.59(19) . . ?
C7 C2 C3 118.07(18) . . ?
C7 C2 C1 118.30(18) . . ?
C24 C23 N2 118.75(17) . . ?
C28 C23 N2 119.17(16) . . ?
C28 C23 C24 121.18(17) . . ?
N1 C11 Ru1 128.12(13) . . ?
N2 C11 Ru1 125.44(13) . . ?
N2 C11 N1 105.65(16) . . ?
C18 C17 C21 120.8(2) . . ?
C16 C17 C18 118.99(18) . . ?
C16 C17 C21 120.21(19) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C14 C19 C22 121.44(18) . . ?
C18 C19 C14 118.23(18) . . ?
C18 C19 C22 120.22(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.79(18) . . ?
C17 C16 H16 119.1 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.69(19) . . ?
C28 C27 H27 119.2 . . ?
O1 C7 C2 112.56(17) . . ?
O1 C7 C6 125.0(2) . . ?
C6 C7 C2 122.4(2) . . ?
N1 C12 H12A 111.3 . . ?
N1 C12 H12B 111.3 . . ?
N1 C12 C13 102.29(15) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C23 C28 C31 121.59(17) . . ?
C27 C28 C23 118.50(17) . . ?
C27 C28 C31 119.89(18) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Ru1 C1 H1 121.2 . . ?
C2 C1 Ru1 117.62(15) . . ?
C2 C1 H1 121.2 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
S1 C9 H9A 108.5 . . ?
S1 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 S1 115.17(14) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C8 C9 106.24(17) . . ?
O1 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N2 C13 C12 102.77(15) . . ?
N2 C13 H13A 111.2 . . ?
N2 C13 H13B 111.2 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C7 C6 H6 121.1 . . ?
C7 C6 C5 117.9(2) . . ?
C5 C6 H6 121.1 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 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
Ru1 S1 C9 C8 -38.67(16) . . . . ?
Ru1 O1 C7 C2 8.9(2) . . . . ?
Ru1 O1 C7 C6 -173.77(19) . . . . ?
Ru1 O1 C8 C9 -50.47(19) . . . . ?
Cl1 Ru1 C1 C2 88.90(16) . . . . ?
Cl2 Ru1 C1 C2 -81.83(16) . . . . ?
S1 Ru1 C1 C2 4.9(3) . . . . ?
S1 C9 C8 O1 59.6(2) . . . . ?
O1 Ru1 C1 C2 4.27(15) . . . . ?
O1 C7 C6 C5 -176.1(2) . . . . ?
N1 C14 C15 C16 -179.01(17) . . . . ?
N1 C14 C15 C20 2.0(3) . . . . ?
N1 C14 C19 C18 178.26(17) . . . . ?
N1 C14 C19 C22 -5.5(3) . . . . ?
N1 C12 C13 N2 -8.69(19) . . . . ?
N2 C23 C28 C27 173.07(17) . . . . ?
N2 C23 C28 C31 -5.2(3) . . . . ?
C14 N1 C11 Ru1 25.9(3) . . . . ?
C14 N1 C11 N2 -163.95(17) . . . . ?
C14 N1 C12 C13 171.41(16) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C18 C17 C16 C15 -1.0(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C25 C24 C23 N2 -172.47(17) . . . . ?
C25 C24 C23 C28 -3.4(3) . . . . ?
C26 C25 C24 C23 0.6(3) . . . . ?
C26 C25 C24 C29 -177.49(19) . . . . ?
C26 C27 C28 C23 -1.9(3) . . . . ?
C26 C27 C28 C31 176.38(19) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
C15 C14 C19 C22 177.93(19) . . . . ?
C24 C25 C26 C27 1.5(3) . . . . ?
C24 C25 C26 C30 -177.56(19) . . . . ?
C24 C23 C28 C27 4.0(3) . . . . ?
C24 C23 C28 C31 -174.23(18) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C7 C6 C5 0.9(4) . . . . ?
C23 N2 C11 Ru1 -17.1(3) . . . . ?
C23 N2 C11 N1 172.39(18) . . . . ?
C23 N2 C13 C12 -168.54(16) . . . . ?
C11 Ru1 C1 C2 179.74(16) . . . . ?
C11 N1 C14 C15 -107.5(2) . . . . ?
C11 N1 C14 C19 75.8(2) . . . . ?
C11 N1 C12 C13 7.4(2) . . . . ?
C11 N2 C23 C24 -88.6(2) . . . . ?
C11 N2 C23 C28 102.1(2) . . . . ?
C11 N2 C13 C12 8.4(2) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C17 C18 C19 C22 -176.8(2) . . . . ?
C3 C2 C7 O1 176.01(17) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C3 C2 C1 Ru1 177.05(16) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C19 C14 C15 C16 -2.5(3) . . . . ?
C19 C14 C15 C20 178.52(18) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C19 C18 C17 C21 -179.0(2) . . . . ?
C7 O1 C8 C9 160.92(16) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C7 C2 C1 Ru1 -0.6(3) . . . . ?
C7 C6 C5 C4 0.4(4) . . . . ?
C12 N1 C14 C15 91.2(2) . . . . ?
C12 N1 C14 C19 -85.5(2) . . . . ?
C12 N1 C11 Ru1 -172.66(13) . . . . ?
C12 N1 C11 N2 -2.5(2) . . . . ?
C30 C26 C27 C28 178.2(2) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C1 C2 C7 O1 -6.2(3) . . . . ?
C1 C2 C7 C6 176.5(2) . . . . ?
C20 C15 C16 C17 -178.81(19) . . . . ?
C10 S1 C9 C8 75.86(18) . . . . ?
C29 C24 C23 N2 5.6(3) . . . . ?
C29 C24 C23 C28 174.69(18) . . . . ?
C8 O1 C7 C2 160.32(17) . . . . ?
C8 O1 C7 C6 -22.4(3) . . . . ?
C13 N2 C23 C24 87.8(2) . . . . ?
C13 N2 C23 C28 -81.5(2) . . . . ?
C13 N2 C11 Ru1 166.49(13) . . . . ?
C13 N2 C11 N1 -4.0(2) . . . . ?
C21 C17 C16 C15 178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_HG_with_O_ether_complex
_database_code_depnum_ccdc_archive 'CCDC 2262938'
loop_
_audit_author_name
_audit_author_address
'Shohei Katao'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2023-05-15 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C31 H38 Cl2 N2 O2 Ru'
_chemical_formula_weight         642.60
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.2694(2)
_cell_length_b                   10.71431(19)
_cell_length_c                   21.4432(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.277(7)
_cell_angle_gamma                90
_cell_volume                     2989.77(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40352
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.90
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6274
_reflns_number_total             6845
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+3.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C13(H13A,H13B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C16(H16), C25(H25), C5(H5), C4(H4), C1(H1), C27(H27), C6(H6)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C10(H10A,H10B,
 H10C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48883(2) 0.50701(2) 0.72931(2) 0.02005(6) Uani 1 1 d . . . . .
Cl2 Cl 0.39197(4) 0.42692(5) 0.79968(2) 0.02602(11) Uani 1 1 d . . . . .
Cl1 Cl 0.63208(4) 0.59280(5) 0.69785(3) 0.03190(12) Uani 1 1 d . . . . .
O1 O 0.58645(11) 0.33711(14) 0.75429(7) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.74335(13) 0.39167(16) 0.90852(8) 0.0389(4) Uani 1 1 d . . . . .
N1 N 0.36506(13) 0.71149(15) 0.65067(8) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.42454(13) 0.76071(16) 0.74946(8) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.41475(14) 0.66585(18) 0.70691(9) 0.0201(4) Uani 1 1 d . . . . .
C14 C 0.32546(17) 0.64032(19) 0.59464(9) 0.0236(4) Uani 1 1 d . . . . .
C12 C 0.33818(17) 0.84434(19) 0.65276(10) 0.0246(4) Uani 1 1 d . . . . .
H12A H 0.262893 0.856739 0.641214 0.030 Uiso 1 1 calc R U . . .
H12B H 0.371815 0.894194 0.623747 0.030 Uiso 1 1 calc R U . . .
C15 C 0.37925(18) 0.6390(2) 0.54449(10) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.48692(15) 0.28723(19) 0.65641(10) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.56462(15) 0.24837(19) 0.70714(10) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.45884(16) 0.2057(2) 0.60479(10) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.406917 0.229742 0.569765 0.031 Uiso 1 1 calc R U . . .
C19 C 0.23331(17) 0.57489(19) 0.59174(10) 0.0252(4) Uani 1 1 d . . . . .
C18 C 0.19697(19) 0.5039(2) 0.53761(11) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.134838 0.458314 0.534843 0.037 Uiso 1 1 calc R U . . .
C24 C 0.37967(17) 0.7135(2) 0.85207(10) 0.0267(4) Uani 1 1 d . . . . .
C23 C 0.45465(16) 0.74693(19) 0.81732(10) 0.0244(4) Uani 1 1 d . . . . .
C16 C 0.3393(2) 0.5659(2) 0.49127(10) 0.0334(5) Uani 1 1 d . . . . .
H16 H 0.374754 0.562871 0.456873 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4095(2) 0.6980(2) 0.91749(11) 0.0330(5) Uani 1 1 d . . . . .
H25 H 0.359595 0.674083 0.941464 0.040 Uiso 1 1 calc R U . . .
C5 C 0.58164(17) 0.0549(2) 0.65600(12) 0.0318(5) Uani 1 1 d . . . . .
H5 H 0.613381 -0.024554 0.655790 0.038 Uiso 1 1 calc R U . . .
C9 C 0.66561(17) 0.4201(2) 0.85500(10) 0.0306(5) Uani 1 1 d . . . . .
H9A H 0.683841 0.496270 0.833493 0.037 Uiso 1 1 calc R U . . .
H9B H 0.599133 0.434383 0.868249 0.037 Uiso 1 1 calc R U . . .
C4 C 0.50621(17) 0.0901(2) 0.60436(11) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.487256 0.035614 0.569077 0.035 Uiso 1 1 calc R U . . .
C1 C 0.44120(15) 0.40885(19) 0.65968(10) 0.0236(4) Uani 1 1 d . . . . .
H1 H 0.387774 0.437305 0.626579 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5104(2) 0.7167(2) 0.94870(11) 0.0376(6) Uani 1 1 d . . . . .
C29 C 0.26918(17) 0.6955(2) 0.82063(11) 0.0303(5) Uani 1 1 d . . . . .
H29A H 0.237561 0.776899 0.808738 0.045 Uiso 1 1 calc R U . . .
H29B H 0.232471 0.653701 0.850205 0.045 Uiso 1 1 calc R U . . .
H29C H 0.265386 0.644072 0.782441 0.045 Uiso 1 1 calc R U . . .
C13 C 0.37926(17) 0.87915(19) 0.72213(10) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.431856 0.945680 0.725670 0.030 Uiso 1 1 calc R U . . .
H13B H 0.323210 0.907133 0.743254 0.030 Uiso 1 1 calc R U . . .
C27 C 0.5816(2) 0.7561(2) 0.91364(11) 0.0359(5) Uani 1 1 d . . . . .
H27 H 0.650151 0.771839 0.934963 0.043 Uiso 1 1 calc R U . . .
C6 C 0.61143(16) 0.1335(2) 0.70783(11) 0.0292(5) Uani 1 1 d . . . . .
H6 H 0.662867 0.108628 0.742936 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2495(2) 0.4980(2) 0.48738(11) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.65831(19) 0.3100(2) 0.81125(12) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.726544 0.292031 0.801170 0.045 Uiso 1 1 calc R U . . .
H8B H 0.635614 0.235535 0.832106 0.045 Uiso 1 1 calc R U . . .
C20 C 0.47755(19) 0.7111(2) 0.54805(11) 0.0358(5) Uani 1 1 d . . . . .
H20A H 0.461537 0.797013 0.533754 0.054 Uiso 1 1 calc R U . . .
H20B H 0.519338 0.671457 0.520658 0.054 Uiso 1 1 calc R U . . .
H20C H 0.515787 0.711858 0.592045 0.054 Uiso 1 1 calc R U . . .
C22 C 0.17760(17) 0.5764(2) 0.64644(10) 0.0297(5) Uani 1 1 d . . . . .
H22A H 0.221350 0.539236 0.683959 0.045 Uiso 1 1 calc R U . . .
H22B H 0.113850 0.528272 0.635119 0.045 Uiso 1 1 calc R U . . .
H22C H 0.161309 0.662750 0.655874 0.045 Uiso 1 1 calc R U . . .
C28 C 0.55582(18) 0.7735(2) 0.84764(11) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.7530(2) 0.4863(3) 0.95589(12) 0.0431(6) Uani 1 1 d . . . . .
H10A H 0.774015 0.564640 0.938629 0.065 Uiso 1 1 calc R U . . .
H10B H 0.804875 0.461214 0.992846 0.065 Uiso 1 1 calc R U . . .
H10C H 0.686781 0.498054 0.968819 0.065 Uiso 1 1 calc R U . . .
C31 C 0.63431(19) 0.8238(3) 0.81211(13) 0.0403(6) Uani 1 1 d . . . . .
H31A H 0.621552 0.789188 0.768973 0.061 Uiso 1 1 calc R U . . .
H31B H 0.703314 0.799914 0.834356 0.061 Uiso 1 1 calc R U . . .
H31C H 0.629169 0.914966 0.809879 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5404(3) 0.6953(3) 1.01999(12) 0.0512(7) Uani 1 1 d . . . . .
H30A H 0.502026 0.752914 1.042126 0.077 Uiso 1 1 calc R U . . .
H30B H 0.614291 0.710162 1.033990 0.077 Uiso 1 1 calc R U . . .
H30C H 0.524383 0.609143 1.029824 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2082(3) 0.4182(3) 0.43023(12) 0.0479(7) Uani 1 1 d . . . . .
H21A H 0.213350 0.330033 0.442528 0.072 Uiso 1 1 calc R U . . .
H21B H 0.248387 0.433182 0.397155 0.072 Uiso 1 1 calc R U . . .
H21C H 0.136112 0.439634 0.413848 0.072 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 Cl2 2.3290(5) . ?
Ru1 Cl1 2.3269(5) . ?
Ru1 O1 2.2376(15) . ?
Ru1 C11 1.977(2) . ?
Ru1 C1 1.835(2) . ?
O1 C7 1.377(3) . ?
O1 C8 1.425(3) . ?
O2 C9 1.418(3) . ?
O2 C10 1.423(3) . ?
N1 C11 1.348(3) . ?
N1 C14 1.433(3) . ?
N1 C12 1.470(3) . ?
N2 C11 1.355(3) . ?
N2 C23 1.439(3) . ?
N2 C13 1.476(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.400(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.505(3) . ?
C2 C7 1.408(3) . ?
C2 C3 1.402(3) . ?
C2 C1 1.445(3) . ?
C7 C6 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C19 C18 1.393(3) . ?
C19 C22 1.504(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(4) . ?
C24 C23 1.401(3) . ?
C24 C25 1.391(3) . ?
C24 C29 1.502(3) . ?
C23 C28 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C5 C6 1.389(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.499(3) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C26 C27 1.383(4) . ?
C26 C30 1.520(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.402(3) . ?
C6 H6 0.9500 . ?
C17 C21 1.507(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C31 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Cl1 Ru1 Cl2 156.78(2) . . ?
O1 Ru1 Cl2 84.96(4) . . ?
O1 Ru1 Cl1 85.60(4) . . ?
C11 Ru1 Cl2 99.40(6) . . ?
C11 Ru1 Cl1 89.14(6) . . ?
C11 Ru1 O1 174.55(7) . . ?
C1 Ru1 Cl2 99.80(7) . . ?
C1 Ru1 Cl1 99.29(7) . . ?
C1 Ru1 O1 79.61(7) . . ?
C1 Ru1 C11 102.70(9) . . ?
C7 O1 Ru1 110.93(12) . . ?
C7 O1 C8 119.88(17) . . ?
C8 O1 Ru1 129.06(14) . . ?
C9 O2 C10 111.98(19) . . ?
C11 N1 C14 126.30(17) . . ?
C11 N1 C12 113.78(17) . . ?
C14 N1 C12 119.29(16) . . ?
C11 N2 C23 125.10(17) . . ?
C11 N2 C13 113.55(16) . . ?
C23 N2 C13 120.05(16) . . ?
N1 C11 Ru1 131.50(15) . . ?
N1 C11 N2 107.22(17) . . ?
N2 C11 Ru1 120.29(14) . . ?
C15 C14 N1 119.34(19) . . ?
C19 C14 N1 118.52(18) . . ?
C19 C14 C15 122.14(19) . . ?
N1 C12 H12A 111.2 . . ?
N1 C12 H12B 111.2 . . ?
N1 C12 C13 102.92(16) . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C14 C15 C20 121.5(2) . . ?
C16 C15 C14 117.5(2) . . ?
C16 C15 C20 121.0(2) . . ?
C7 C2 C1 118.70(19) . . ?
C3 C2 C7 117.87(19) . . ?
C3 C2 C1 123.43(19) . . ?
O1 C7 C2 112.36(17) . . ?
O1 C7 C6 125.41(19) . . ?
C6 C7 C2 122.2(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C14 C19 C22 121.20(19) . . ?
C18 C19 C14 117.9(2) . . ?
C18 C19 C22 120.9(2) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C23 C24 C29 121.77(19) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C29 119.9(2) . . ?
C24 C23 N2 118.57(18) . . ?
C24 C23 C28 121.4(2) . . ?
C28 C23 N2 119.96(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.3(2) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
O2 C9 C8 106.55(19) . . ?
H9A C9 H9B 108.6 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
Ru1 C1 H1 120.8 . . ?
C2 C1 Ru1 118.39(15) . . ?
C2 C1 H1 120.8 . . ?
C25 C26 C30 120.1(2) . . ?
C27 C26 C25 118.6(2) . . ?
C27 C26 C30 121.4(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C13 C12 102.53(16) . . ?
N2 C13 H13A 111.3 . . ?
N2 C13 H13B 111.3 . . ?
C12 C13 H13A 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.1(2) . . ?
C28 C27 H27 118.9 . . ?
C7 C6 C5 118.4(2) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C18 C17 C21 119.8(2) . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C21 121.3(2) . . ?
O1 C8 C9 109.06(18) . . ?
O1 C8 H8A 109.9 . . ?
O1 C8 H8B 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C28 C27 117.6(2) . . ?
C23 C28 C31 122.2(2) . . ?
C27 C28 C31 120.1(2) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 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
Ru1 O1 C7 C2 -0.4(2) . . . . ?
Ru1 O1 C7 C6 179.79(17) . . . . ?
Ru1 O1 C8 C9 -3.0(3) . . . . ?
Cl2 Ru1 C1 C2 -83.94(16) . . . . ?
Cl1 Ru1 C1 C2 82.78(16) . . . . ?
O1 Ru1 C1 C2 -0.96(15) . . . . ?
O1 C7 C6 C5 -179.1(2) . . . . ?
O2 C9 C8 O1 -175.75(19) . . . . ?
N1 C14 C15 C16 178.48(18) . . . . ?
N1 C14 C15 C20 -0.2(3) . . . . ?
N1 C14 C19 C18 -178.58(18) . . . . ?
N1 C14 C19 C22 -1.2(3) . . . . ?
N1 C12 C13 N2 0.4(2) . . . . ?
N2 C23 C28 C27 -178.7(2) . . . . ?
N2 C23 C28 C31 3.7(3) . . . . ?
C11 Ru1 C1 C2 174.01(15) . . . . ?
C11 N1 C14 C15 -103.1(2) . . . . ?
C11 N1 C14 C19 77.4(3) . . . . ?
C11 N1 C12 C13 -0.4(2) . . . . ?
C11 N2 C23 C24 -82.5(3) . . . . ?
C11 N2 C23 C28 100.9(2) . . . . ?
C11 N2 C13 C12 -0.4(2) . . . . ?
C14 N1 C11 Ru1 21.1(3) . . . . ?
C14 N1 C11 N2 -170.57(18) . . . . ?
C14 N1 C12 C13 171.03(18) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C14 C19 C18 C17 -0.4(3) . . . . ?
C12 N1 C11 Ru1 -168.21(15) . . . . ?
C12 N1 C11 N2 0.1(2) . . . . ?
C12 N1 C14 C15 86.7(2) . . . . ?
C12 N1 C14 C19 -92.8(2) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
C15 C14 C19 C22 179.27(19) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C15 C16 C17 C21 -179.1(2) . . . . ?
C2 C7 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C7 O1 C8 C9 -178.41(19) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C7 C2 C1 Ru1 1.1(3) . . . . ?
C3 C2 C7 O1 178.96(17) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C3 C2 C1 Ru1 -178.13(16) . . . . ?
C19 C14 C15 C16 -2.0(3) . . . . ?
C19 C14 C15 C20 179.3(2) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C19 C18 C17 C21 179.0(2) . . . . ?
C24 C23 C28 C27 4.8(3) . . . . ?
C24 C23 C28 C31 -172.8(2) . . . . ?
C24 C25 C26 C27 2.4(4) . . . . ?
C24 C25 C26 C30 -178.3(2) . . . . ?
C23 N2 C11 Ru1 -23.0(3) . . . . ?
C23 N2 C11 N1 167.17(18) . . . . ?
C23 N2 C13 C12 -168.10(17) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C25 C24 C23 N2 178.85(19) . . . . ?
C25 C24 C23 C28 -4.6(3) . . . . ?
C25 C26 C27 C28 -2.2(4) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C1 C2 C7 O1 -0.3(3) . . . . ?
C1 C2 C7 C6 179.49(19) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C26 C27 C28 C31 176.3(2) . . . . ?
C29 C24 C23 N2 -1.8(3) . . . . ?
C29 C24 C23 C28 174.7(2) . . . . ?
C29 C24 C25 C26 -178.4(2) . . . . ?
C13 N2 C11 Ru1 170.11(13) . . . . ?
C13 N2 C11 N1 0.2(2) . . . . ?
C13 N2 C23 C24 83.6(2) . . . . ?
C13 N2 C23 C28 -92.9(2) . . . . ?
C6 C5 C4 C3 -0.7(3) . . . . ?
C8 O1 C7 C2 175.72(19) . . . . ?
C8 O1 C7 C6 -4.1(3) . . . . ?
C20 C15 C16 C17 179.4(2) . . . . ?
C22 C19 C18 C17 -177.8(2) . . . . ?
C10 O2 C9 C8 -176.1(2) . . . . ?
C30 C26 C27 C28 178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

