# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2107296'
loop_
_audit_author_name
_audit_author_address
'MinYoung Kim'
;Kyungpook National Unversity
South Korea
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_shelx               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        249 Ang**3
RESPONSE: There is some problem with file. So we are unable to proceed with difference Fourier map or PLATON/SQUEEZE.
;
# Added during the CSD deposition process: Friday 03 September 2021 08:28 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 Cl N3 O2 Ru'
_chemical_formula_sum            'C30 H21 Cl N3 O2 Ru'
_chemical_formula_weight         592.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1450 0.1560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2890 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   21.409(4)
_cell_length_b                   32.303(7)
_cell_length_c                   7.3530(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5085.2(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    69148
_cell_measurement_theta_min      0.40
_cell_measurement_theta_max      33.75

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30793
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5090
_reflns_number_gt                4479
_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       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELX-2013/1 (sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_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)+(0.0566P)²+7.8292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5090
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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 0.60536(2) 0.41288(2) 0.59898(3) 0.02102(10) Uani 1 1 d . . . . .
N1 N 0.53156(11) 0.38406(7) 0.6987(3) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.55923(11) 0.46373(7) 0.6682(3) 0.0212(5) Uani 1 1 d . . . . .
N3 N 0.64751(12) 0.40924(7) 0.8500(4) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.64923(9) 0.35896(6) 0.5406(3) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.67823(9) 0.44563(6) 0.5018(3) 0.0234(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55991(4) 0.41241(2) 0.30991(10) 0.02767(18) Uani 1 1 d . . . . .
C1 C 0.62424(15) 0.32263(10) 0.5566(4) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.66483(16) 0.28841(10) 0.5134(5) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.7064 0.2938 0.4750 0.039 Uiso 1 1 calc R U . . .
C3 C 0.64498(16) 0.24855(11) 0.5263(5) 0.0350(7) Uani 1 1 d . . . . .
H3 H 0.6734 0.2268 0.4998 0.042 Uiso 1 1 calc R U . . .
C4 C 0.58307(17) 0.23852(10) 0.5783(4) 0.0318(7) Uani 1 1 d . . . . .
C5 C 0.56342(19) 0.19688(11) 0.5917(5) 0.0367(8) Uani 1 1 d . . . . .
H5 H 0.5927 0.1753 0.5699 0.044 Uiso 1 1 calc R U . . .
C6 C 0.50373(19) 0.18698(11) 0.6349(5) 0.0377(8) Uani 1 1 d . . . . .
H6 H 0.4916 0.1588 0.6463 0.045 Uiso 1 1 calc R U . . .
C7 C 0.45999(19) 0.21884(11) 0.6627(5) 0.0401(8) Uani 1 1 d . . . . .
H7 H 0.4176 0.2121 0.6863 0.048 Uiso 1 1 calc R U . . .
C8 C 0.47799(17) 0.25965(10) 0.6560(5) 0.0354(8) Uani 1 1 d . . . . .
H8 H 0.4478 0.2806 0.6779 0.042 Uiso 1 1 calc R U . . .
C9 C 0.54051(16) 0.27116(10) 0.6173(4) 0.0286(7) Uani 1 1 d . . . . .
C10 C 0.56240(15) 0.31385(9) 0.6158(4) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.52109(14) 0.34452(9) 0.6869(4) 0.0248(6) Uani 1 1 d . . . . .
H11 H 0.4818 0.3350 0.7302 0.030 Uiso 1 1 calc R U . . .
C12 C 0.48794(14) 0.41201(9) 0.7796(4) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.43385(15) 0.40006(10) 0.8711(4) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.4248 0.3715 0.8876 0.031 Uiso 1 1 calc R U . . .
C14 C 0.39355(14) 0.42968(11) 0.9378(4) 0.0278(7) Uani 1 1 d . . . . .
H14 H 0.3567 0.4213 0.9998 0.033 Uiso 1 1 calc R U . . .
C15 C 0.40608(14) 0.47138(10) 0.9158(4) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.3776 0.4915 0.9608 0.031 Uiso 1 1 calc R U . . .
C16 C 0.46024(14) 0.48389(9) 0.8278(4) 0.0235(6) Uani 1 1 d . . . . .
H16 H 0.4691 0.5125 0.8138 0.028 Uiso 1 1 calc R U . . .
C17 C 0.50180(13) 0.45431(9) 0.7598(4) 0.0208(6) Uani 1 1 d . . . . .
C18 C 0.57723(14) 0.50158(9) 0.6367(4) 0.0218(6) Uani 1 1 d . . . . .
H18 H 0.5500 0.5230 0.6761 0.026 Uiso 1 1 calc R U . . .
C19 C 0.63367(13) 0.51417(9) 0.5489(4) 0.0206(6) Uani 1 1 d . . . . .
C20 C 0.64443(14) 0.55831(9) 0.5226(4) 0.0234(6) Uani 1 1 d . . . . .
C21 C 0.60384(15) 0.58961(9) 0.5867(4) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.5672 0.5819 0.6512 0.031 Uiso 1 1 calc R U . . .
C22 C 0.61601(16) 0.63092(10) 0.5582(5) 0.0323(7) Uani 1 1 d . . . . .
H22 H 0.5877 0.6511 0.6034 0.039 Uiso 1 1 calc R U . . .
C23 C 0.66943(17) 0.64387(10) 0.4638(5) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.6775 0.6725 0.4451 0.043 Uiso 1 1 calc R U . . .
C24 C 0.70994(16) 0.61435(11) 0.3986(4) 0.0330(7) Uani 1 1 d . . . . .
H24 H 0.7460 0.6228 0.3333 0.040 Uiso 1 1 calc R U . . .
C25 C 0.69897(14) 0.57173(10) 0.4269(4) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.74178(14) 0.54190(10) 0.3622(4) 0.0258(6) Uani 1 1 d . . . . .
H26 H 0.7775 0.5509 0.2964 0.031 Uiso 1 1 calc R U . . .
C27 C 0.73358(14) 0.50121(10) 0.3910(4) 0.0255(6) Uani 1 1 d . . . . .
H27 H 0.7642 0.4823 0.3482 0.031 Uiso 1 1 calc R U . . .
C28 C 0.67967(13) 0.48546(9) 0.4848(4) 0.0214(6) Uani 1 1 d . . . . .
C29 C 0.70600(15) 0.38966(11) 1.1456(4) 0.0309(7) Uani 1 1 d . . . . .
H29A H 0.7489 0.3818 1.1144 0.046 Uiso 1 1 calc R U . . .
H29B H 0.6849 0.3663 1.2042 0.046 Uiso 1 1 calc R U . . .
H29C H 0.7068 0.4133 1.2291 0.046 Uiso 1 1 calc R U . . .
C30 C 0.67260(14) 0.40097(10) 0.9816(4) 0.0262(6) 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 N1 1.975(2) . ?
Ru1 N2 1.983(2) . ?
Ru1 O2 2.016(2) . ?
Ru1 O1 2.025(2) . ?
Ru1 N3 2.058(3) . ?
Ru1 Cl1 2.3377(9) . ?
N1 C11 1.300(4) . ?
N1 C12 1.428(4) . ?
N2 C18 1.303(4) . ?
N2 C17 1.434(4) . ?
N3 C30 1.138(4) . ?
O1 C1 1.295(4) . ?
O2 C28 1.293(4) . ?
C1 C10 1.422(5) . ?
C1 C2 1.441(4) . ?
C2 C3 1.359(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 C9 1.423(5) . ?
C5 C6 1.355(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.456(4) . ?
C10 C11 1.427(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.429(4) . ?
C18 H18 0.9500 . ?
C19 C28 1.433(4) . ?
C19 C20 1.457(4) . ?
C20 C21 1.414(4) . ?
C20 C25 1.431(4) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(4) . ?
C26 C27 1.343(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.438(4) . ?
C27 H27 0.9500 . ?
C29 C30 1.449(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Ru1 N2 84.07(10) . . ?
N1 Ru1 O2 176.46(9) . . ?
N2 Ru1 O2 92.39(9) . . ?
N1 Ru1 O1 92.54(9) . . ?
N2 Ru1 O1 176.28(9) . . ?
O2 Ru1 O1 90.99(8) . . ?
N1 Ru1 N3 89.47(10) . . ?
N2 Ru1 N3 92.02(10) . . ?
O2 Ru1 N3 90.49(9) . . ?
O1 Ru1 N3 86.42(9) . . ?
N1 Ru1 Cl1 90.10(7) . . ?
N2 Ru1 Cl1 91.81(7) . . ?
O2 Ru1 Cl1 90.18(6) . . ?
O1 Ru1 Cl1 89.71(6) . . ?
N3 Ru1 Cl1 176.08(7) . . ?
C11 N1 C12 122.4(3) . . ?
C11 N1 Ru1 125.2(2) . . ?
C12 N1 Ru1 112.31(18) . . ?
C18 N2 C17 122.4(2) . . ?
C18 N2 Ru1 125.8(2) . . ?
C17 N2 Ru1 111.82(18) . . ?
C30 N3 Ru1 169.3(2) . . ?
C1 O1 Ru1 124.7(2) . . ?
C28 O2 Ru1 125.10(18) . . ?
O1 C1 C10 126.4(3) . . ?
O1 C1 C2 115.2(3) . . ?
C10 C1 C2 118.4(3) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 C9 120.1(3) . . ?
C3 C4 C9 118.9(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 116.8(3) . . ?
C8 C9 C10 123.6(3) . . ?
C4 C9 C10 119.6(3) . . ?
C1 C10 C11 123.4(3) . . ?
C1 C10 C9 119.4(3) . . ?
C11 C10 C9 117.1(3) . . ?
N1 C11 C10 126.9(3) . . ?
N1 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
C13 C12 C17 119.6(3) . . ?
C13 C12 N1 124.7(3) . . ?
C17 C12 N1 115.7(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 119.5(3) . . ?
C16 C17 N2 124.6(3) . . ?
C12 C17 N2 115.8(2) . . ?
N2 C18 C19 126.7(3) . . ?
N2 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
C18 C19 C28 123.1(3) . . ?
C18 C19 C20 118.2(3) . . ?
C28 C19 C20 118.8(3) . . ?
C21 C20 C25 116.7(3) . . ?
C21 C20 C19 123.9(3) . . ?
C25 C20 C19 119.4(3) . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 C20 120.2(3) . . ?
C26 C25 C20 119.3(3) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O2 C28 C19 126.6(3) . . ?
O2 C28 C27 114.7(3) . . ?
C19 C28 C27 118.7(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C29 178.1(4) . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_RuNOsalophenCl_a
_database_code_depnum_ccdc_archive 'CCDC 2107047'
loop_
_audit_author_name
_audit_author_address
'MinYoung Kim'
;Kyungpook National Unversity
South Korea
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Cl N3 O3 Ru, C2 H3 N'
_chemical_formula_sum            'C22 H17 Cl N4 O3 Ru'
_chemical_formula_weight         521.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1778 0.2018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.9279 1.0405 '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                   9.4410(19)
_cell_length_b                   17.008(3)
_cell_length_c                   13.085(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                90
_cell_volume                     2063.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30517
_cell_measurement_theta_min      0.458
_cell_measurement_theta_max      33.749

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.800
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14876
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4195
_reflns_number_gt                3213
_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       'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2(Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  CIFTAB
_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)+(0.1157P)²+0.6466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0055(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4195
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.41684(4) 0.65729(2) 0.67439(3) 0.0310(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30570(15) 0.65205(7) 0.49754(10) 0.0347(3) Uani 1 1 d . . . . .
O1 O 0.5318(5) 0.6713(3) 0.8947(3) 0.0494(11) Uani 1 1 d . . . . .
N1 N 0.4915(5) 0.6635(2) 0.8067(4) 0.0355(11) Uani 1 1 d . . . . .
O2 O 0.2653(4) 0.5787(2) 0.7013(3) 0.0358(9) Uani 1 1 d . . . . .
O3 O 0.2747(4) 0.7450(2) 0.6873(3) 0.0360(8) Uani 1 1 d . . . . .
N2 N 0.5558(4) 0.5739(3) 0.6419(3) 0.0310(10) Uani 1 1 d . . . . .
N3 N 0.5667(4) 0.7297(3) 0.6325(3) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.2783(6) 0.5026(3) 0.6875(4) 0.0334(12) Uani 1 1 d . . . . .
C2 C 0.1629(6) 0.4555(3) 0.7071(4) 0.0362(12) Uani 1 1 d . . . . .
H2 H 0.086255 0.479701 0.733174 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1582(6) 0.3761(3) 0.6897(4) 0.0372(12) Uani 1 1 d . . . . .
H3 H 0.076937 0.346968 0.701292 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2717(6) 0.3367(3) 0.6548(4) 0.0370(13) Uani 1 1 d . . . . .
H4 H 0.268754 0.281508 0.643441 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3864(6) 0.3810(3) 0.6380(4) 0.0338(12) Uani 1 1 d . . . . .
H5 H 0.463641 0.355323 0.614523 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3948(6) 0.4632(3) 0.6540(4) 0.0326(11) Uani 1 1 d . . . . .
C7 C 0.5242(6) 0.4993(3) 0.6342(4) 0.0317(11) Uani 1 1 d . . . . .
H7 H 0.593734 0.465510 0.613444 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6871(5) 0.6070(3) 0.6220(4) 0.0315(11) Uani 1 1 d . . . . .
C9 C 0.8041(6) 0.5625(3) 0.6053(4) 0.0366(12) Uani 1 1 d . . . . .
H9 H 0.799839 0.506681 0.606420 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9263(6) 0.5999(4) 0.5872(4) 0.0389(13) Uani 1 1 d . . . . .
H10 H 1.006041 0.569807 0.574637 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9336(6) 0.6815(4) 0.5872(4) 0.0402(13) Uani 1 1 d . . . . .
H11 H 1.019045 0.706595 0.575516 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8192(6) 0.7267(3) 0.6037(4) 0.0356(12) Uani 1 1 d . . . . .
H12 H 0.825698 0.782394 0.604717 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6933(6) 0.6891(3) 0.6191(4) 0.0326(11) Uani 1 1 d . . . . .
C14 C 0.5457(6) 0.8046(3) 0.6170(4) 0.0322(11) Uani 1 1 d . . . . .
H14 H 0.622525 0.833317 0.597275 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4199(6) 0.8483(3) 0.6263(4) 0.0358(13) Uani 1 1 d . . . . .
C16 C 0.4217(6) 0.9288(3) 0.5981(4) 0.0386(13) Uani 1 1 d . . . . .
H16 H 0.504372 0.948900 0.575322 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3091(6) 0.9785(3) 0.6023(4) 0.0401(13) Uani 1 1 d . . . . .
H17 H 0.312781 1.032000 0.582346 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1872(6) 0.9484(3) 0.6371(5) 0.0429(14) Uani 1 1 d . . . . .
H18 H 0.108043 0.982038 0.640735 0.051 Uiso 1 1 calc R U . . .
C19 C 0.1818(6) 0.8714(4) 0.6654(5) 0.0400(13) Uani 1 1 d . . . . .
H19 H 0.098821 0.853056 0.689470 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2946(6) 0.8178(3) 0.6605(4) 0.0360(12) Uani 1 1 d . . . . .
N1S N 0.8637(7) 0.6480(3) 0.9020(6) 0.0677(19) Uani 1 1 d . . . . .
C1S C 0.9789(7) 0.6556(3) 0.8916(5) 0.0436(14) Uani 1 1 d . . . . .
C2S C 1.1275(7) 0.6659(4) 0.8796(5) 0.0450(14) Uani 1 1 d . . . . .
H2SA H 1.133169 0.662095 0.805756 0.068 Uiso 1 1 calc R U . . .
H2SB H 1.187521 0.624833 0.918675 0.068 Uiso 1 1 calc R U . . .
H2SC H 1.162082 0.717645 0.906270 0.068 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 1.744(5) . ?
Ru1 N3 2.028(4) . ?
Ru1 N2 2.031(4) . ?
Ru1 O2 2.037(4) . ?
Ru1 O3 2.034(4) . ?
Ru1 Cl1 2.3547(15) . ?
O1 N1 1.150(6) . ?
O2 C1 1.316(7) . ?
O3 C20 1.310(7) . ?
N2 C7 1.303(7) . ?
N2 C8 1.429(6) . ?
N3 C14 1.298(7) . ?
N3 C13 1.420(6) . ?
C1 C2 1.414(7) . ?
C1 C6 1.426(7) . ?
C2 C3 1.368(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(7) . ?
C8 C13 1.399(8) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(7) . ?
C12 H12 0.9500 . ?
C14 C15 1.426(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(7) . ?
C15 C20 1.438(8) . ?
C16 C17 1.368(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.365(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(8) . ?
C19 H19 0.9500 . ?
N1S C1S 1.128(8) . ?
C1S C2S 1.452(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 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
N1 Ru1 N3 93.44(18) . . ?
N1 Ru1 N2 95.41(19) . . ?
N3 Ru1 N2 81.72(18) . . ?
N1 Ru1 O2 91.90(18) . . ?
N3 Ru1 O2 173.79(15) . . ?
N2 Ru1 O2 94.63(17) . . ?
N1 Ru1 O3 91.28(18) . . ?
N3 Ru1 O3 94.71(17) . . ?
N2 Ru1 O3 172.59(15) . . ?
O2 Ru1 O3 88.33(16) . . ?
N1 Ru1 Cl1 177.14(15) . . ?
N3 Ru1 Cl1 87.77(12) . . ?
N2 Ru1 Cl1 87.32(12) . . ?
O2 Ru1 Cl1 87.05(11) . . ?
O3 Ru1 Cl1 86.04(11) . . ?
O1 N1 Ru1 174.7(4) . . ?
C1 O2 Ru1 122.4(3) . . ?
C20 O3 Ru1 122.7(3) . . ?
C7 N2 C8 124.3(4) . . ?
C7 N2 Ru1 123.3(4) . . ?
C8 N2 Ru1 112.4(3) . . ?
C14 N3 C13 124.4(5) . . ?
C14 N3 Ru1 123.0(4) . . ?
C13 N3 Ru1 112.6(3) . . ?
O2 C1 C2 115.9(5) . . ?
O2 C1 C6 127.0(5) . . ?
C2 C1 C6 117.1(5) . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C7 115.1(5) . . ?
C1 C6 C7 125.9(5) . . ?
N2 C7 C6 126.4(5) . . ?
N2 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
C9 C8 C13 120.0(5) . . ?
C9 C8 N2 123.8(5) . . ?
C13 C8 N2 116.1(4) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C8 C13 C12 120.1(5) . . ?
C8 C13 N3 116.2(4) . . ?
C12 C13 N3 123.7(5) . . ?
N3 C14 C15 127.1(5) . . ?
N3 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C16 C15 C14 115.4(5) . . ?
C16 C15 C20 118.7(5) . . ?
C14 C15 C20 125.8(5) . . ?
C17 C16 C15 122.5(5) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 118.5(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 122.6(5) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
O3 C20 C19 116.7(5) . . ?
O3 C20 C15 126.3(5) . . ?
C19 C20 C15 116.9(5) . . ?
N1S C1S C2S 179.3(8) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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 O2 C1 C2 -178.6(3) . . . . ?
Ru1 O2 C1 C6 0.7(7) . . . . ?
O2 C1 C2 C3 176.0(5) . . . . ?
C6 C1 C2 C3 -3.5(8) . . . . ?
C1 C2 C3 C4 2.5(9) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 0.0(8) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
C4 C5 C6 C7 178.9(5) . . . . ?
O2 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C5 2.8(7) . . . . ?
O2 C1 C6 C7 3.4(9) . . . . ?
C2 C1 C6 C7 -177.2(5) . . . . ?
C8 N2 C7 C6 179.5(5) . . . . ?
Ru1 N2 C7 C6 -4.8(7) . . . . ?
C5 C6 C7 N2 178.9(5) . . . . ?
C1 C6 C7 N2 -1.1(9) . . . . ?
C7 N2 C8 C9 -8.7(8) . . . . ?
Ru1 N2 C8 C9 175.1(4) . . . . ?
C7 N2 C8 C13 170.8(5) . . . . ?
Ru1 N2 C8 C13 -5.3(5) . . . . ?
C13 C8 C9 C10 0.8(8) . . . . ?
N2 C8 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 1.0(8) . . . . ?
C9 C10 C11 C12 -0.9(8) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C9 C8 C13 C12 -2.7(7) . . . . ?
N2 C8 C13 C12 177.8(4) . . . . ?
C9 C8 C13 N3 177.4(4) . . . . ?
N2 C8 C13 N3 -2.2(6) . . . . ?
C11 C12 C13 C8 2.8(7) . . . . ?
C11 C12 C13 N3 -177.2(5) . . . . ?
C14 N3 C13 C8 -169.5(5) . . . . ?
Ru1 N3 C13 C8 8.7(5) . . . . ?
C14 N3 C13 C12 10.6(8) . . . . ?
Ru1 N3 C13 C12 -171.3(4) . . . . ?
C13 N3 C14 C15 178.2(5) . . . . ?
Ru1 N3 C14 C15 0.3(7) . . . . ?
N3 C14 C15 C16 -175.9(5) . . . . ?
N3 C14 C15 C20 3.6(9) . . . . ?
C14 C15 C16 C17 179.7(5) . . . . ?
C20 C15 C16 C17 0.2(8) . . . . ?
C15 C16 C17 C18 0.6(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
Ru1 O3 C20 C19 175.0(4) . . . . ?
Ru1 O3 C20 C15 -4.9(8) . . . . ?
C18 C19 C20 O3 -178.3(5) . . . . ?
C18 C19 C20 C15 1.7(9) . . . . ?
C16 C15 C20 O3 178.6(5) . . . . ?
C14 C15 C20 O3 -0.8(9) . . . . ?
C16 C15 C20 C19 -1.3(8) . . . . ?
C14 C15 C20 C19 179.3(5) . . . . ?

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
C7 H7 Cl1 0.95 2.74 3.637(5) 156.8 3_666 yes
C2S H2SA O2 0.98 2.47 3.238(7) 135.4 1_655 yes
C2S H2SC Cl1 0.98 2.75 3.717(6) 169.2 4_676 yes

_refine_diff_density_max         1.548
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.151























####################################################################### 
# 
# 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_Ru_ONnaphophenCl_a
_database_code_depnum_ccdc_archive 'CCDC 2107785'
loop_
_audit_author_name
_audit_author_address
'MinYoung Kim'
;Kyungpook National Unversity
South Korea
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H18 Cl N3 O3 Ru, C2 H3 N'
_chemical_formula_sum            'C30 H21 Cl N4 O3 Ru'
_chemical_formula_weight         622.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1255 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.7757 0.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.532(2)
_cell_length_b                   11.190(2)
_cell_length_c                   12.057(2)
_cell_angle_alpha                94.94(3)
_cell_angle_beta                 113.97(3)
_cell_angle_gamma                98.24(3)
_cell_volume                     1268.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24109
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       cubic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.548
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11849
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             6856
_reflns_number_gt                6185
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0523P)²+3.7806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6856
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.30135(3) 0.74705(2) 0.72071(2) 0.02004(8) Uani 1 1 d . . . . .
Cl1 Cl 0.07322(9) 0.78047(6) 0.66634(7) 0.02501(16) Uani 1 1 d . . . . .
O1 O 0.4844(3) 0.71958(17) 0.76928(19) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.3669(3) 0.91388(17) 0.82733(19) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.2824(3) 0.66992(18) 0.86122(18) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.5880(4) 0.6991(3) 0.7950(3) 0.0312(6) Uani 1 1 d . . . . .
N2 N 0.2953(3) 0.8168(2) 0.5713(2) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.2169(3) 0.5893(2) 0.6024(2) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.3860(3) 1.0168(2) 0.7872(3) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.4306(4) 1.1230(3) 0.8794(3) 0.0201(6) Uani 1 1 d . . . . .
H2 H 0.442429 1.112972 0.960256 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4564(4) 1.2371(3) 0.8541(3) 0.0204(6) Uani 1 1 d . . . . .
H3 H 0.486067 1.305323 0.917594 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4401(3) 1.2573(2) 0.7343(3) 0.0179(5) Uani 1 1 d . . . . .
C5 C 0.4679(4) 1.3777(2) 0.7112(3) 0.0208(6) Uani 1 1 d . . . . .
H5 H 0.500952 1.444467 0.776630 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4477(4) 1.3997(3) 0.5954(3) 0.0230(6) Uani 1 1 d . . . . .
H6 H 0.466280 1.480945 0.580558 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3993(4) 1.3007(3) 0.4997(3) 0.0242(6) Uani 1 1 d . . . . .
H7 H 0.383883 1.315339 0.419144 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3736(4) 1.1815(3) 0.5205(3) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.342050 1.115853 0.454156 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3933(3) 1.1557(2) 0.6384(3) 0.0175(5) Uani 1 1 d . . . . .
C10 C 0.3661(3) 1.0321(2) 0.6654(3) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.3228(3) 0.9335(2) 0.5675(3) 0.0182(5) Uani 1 1 d . . . . .
H11 H 0.312449 0.954929 0.490171 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2485(3) 0.7246(2) 0.4668(2) 0.0167(5) Uani 1 1 d . . . . .
C13 C 0.2425(4) 0.7467(3) 0.3528(3) 0.0199(6) Uani 1 1 d . . . . .
H13 H 0.272522 0.827234 0.341776 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1928(4) 0.6510(3) 0.2558(3) 0.0213(6) Uani 1 1 d . . . . .
H14 H 0.187390 0.666524 0.177866 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1507(4) 0.5323(3) 0.2712(3) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.116552 0.467425 0.203847 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1584(4) 0.5084(2) 0.3844(3) 0.0199(6) Uani 1 1 d . . . . .
H16 H 0.131484 0.426990 0.395062 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2056(3) 0.6042(2) 0.4826(2) 0.0168(5) Uani 1 1 d . . . . .
C18 C 0.1763(3) 0.4847(2) 0.6305(3) 0.0179(5) Uani 1 1 d . . . . .
H18 H 0.135188 0.417056 0.565445 0.021 Uiso 1 1 calc R U . . .
C19 C 0.1871(3) 0.4609(2) 0.7481(3) 0.0176(5) Uani 1 1 d . . . . .
C20 C 0.1407(3) 0.3338(2) 0.7584(3) 0.0168(5) Uani 1 1 d . . . . .
C21 C 0.0967(4) 0.2348(3) 0.6609(3) 0.0200(6) Uani 1 1 d . . . . .
H21 H 0.097669 0.249881 0.584894 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0524(4) 0.1169(3) 0.6744(3) 0.0226(6) Uani 1 1 d . . . . .
H22 H 0.022760 0.052445 0.607242 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0504(4) 0.0905(3) 0.7851(3) 0.0246(6) Uani 1 1 d . . . . .
H23 H 0.018132 0.009252 0.792821 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0960(4) 0.1841(3) 0.8826(3) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.096630 0.166811 0.958542 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1418(4) 0.3058(2) 0.8712(3) 0.0194(5) Uani 1 1 d . . . . .
C26 C 0.1885(4) 0.4017(3) 0.9728(3) 0.0217(6) Uani 1 1 d . . . . .
H26 H 0.187893 0.383231 1.048028 0.026 Uiso 1 1 calc R U . . .
C27 C 0.2340(4) 0.5192(3) 0.9645(3) 0.0214(6) Uani 1 1 d . . . . .
H27 H 0.266090 0.580521 1.034661 0.026 Uiso 1 1 calc R U . . .
C28 C 0.2349(3) 0.5529(2) 0.8527(3) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.7128(5) 0.9714(4) 0.7830(4) 0.0574(11) Uani 1 1 d . . . . .
C29 C 0.7493(5) 1.0339(4) 0.8746(4) 0.0351(8) Uani 1 1 d . . . . .
C30 C 0.7958(5) 1.1139(4) 0.9897(4) 0.0370(9) Uani 1 1 d . . . . .
H30A H 0.899349 1.137493 1.027418 0.055 Uiso 1 1 calc R U . . .
H30B H 0.765150 1.071346 1.044992 0.055 Uiso 1 1 calc R U . . .
H30C H 0.754394 1.187293 0.975019 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 1.854(2) . ?
Ru1 N2 2.005(2) . ?
Ru1 N3 2.007(3) . ?
Ru1 O2 2.027(2) . ?
Ru1 O3 2.0328(19) . ?
Ru1 Cl1 2.3157(11) . ?
O1 N1 1.072(4) . ?
O2 C1 1.307(3) . ?
O3 C28 1.313(3) . ?
N2 C11 1.306(3) . ?
N2 C12 1.421(3) . ?
N3 C18 1.308(3) . ?
N3 C17 1.426(3) . ?
C1 C10 1.427(4) . ?
C1 C2 1.434(4) . ?
C2 C3 1.355(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(4) . ?
C4 C9 1.422(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.463(4) . ?
C10 C11 1.418(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C18 C19 1.428(4) . ?
C18 H18 0.9500 . ?
C19 C28 1.420(4) . ?
C19 C20 1.469(4) . ?
C20 C21 1.417(4) . ?
C20 C25 1.417(4) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.423(4) . ?
C26 C27 1.359(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.434(4) . ?
C27 H27 0.9500 . ?
N4 C29 1.141(6) . ?
C29 C30 1.440(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O1 Ru1 N2 94.57(10) . . ?
O1 Ru1 N3 92.76(10) . . ?
N2 Ru1 N3 83.33(10) . . ?
O1 Ru1 O2 93.14(10) . . ?
N2 Ru1 O2 93.12(9) . . ?
N3 Ru1 O2 173.34(10) . . ?
O1 Ru1 O3 91.35(10) . . ?
N2 Ru1 O3 173.27(10) . . ?
N3 Ru1 O3 93.22(9) . . ?
O2 Ru1 O3 89.73(8) . . ?
O1 Ru1 Cl1 178.13(6) . . ?
N2 Ru1 Cl1 87.24(8) . . ?
N3 Ru1 Cl1 87.92(9) . . ?
O2 Ru1 Cl1 86.29(8) . . ?
O3 Ru1 Cl1 86.87(8) . . ?
N1 O1 Ru1 177.1(2) . . ?
C1 O2 Ru1 123.95(18) . . ?
C28 O3 Ru1 123.61(17) . . ?
C11 N2 C12 123.4(2) . . ?
C11 N2 Ru1 124.37(19) . . ?
C12 N2 Ru1 112.11(17) . . ?
C18 N3 C17 123.4(2) . . ?
C18 N3 Ru1 124.55(19) . . ?
C17 N3 Ru1 112.03(17) . . ?
O2 C1 C10 127.2(3) . . ?
O2 C1 C2 113.7(2) . . ?
C10 C1 C2 119.0(2) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C9 120.6(3) . . ?
C5 C4 C3 119.9(3) . . ?
C9 C4 C3 119.4(2) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C10 123.7(3) . . ?
C4 C9 C10 119.3(2) . . ?
C11 C10 C1 123.7(2) . . ?
C11 C10 C9 117.3(2) . . ?
C1 C10 C9 119.0(2) . . ?
N2 C11 C10 127.6(2) . . ?
N2 C11 H11 116.2 . . ?
C10 C11 H11 116.2 . . ?
C13 C12 C17 119.6(3) . . ?
C13 C12 N2 124.1(2) . . ?
C17 C12 N2 116.3(2) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 119.7(2) . . ?
C16 C17 N3 124.2(2) . . ?
C12 C17 N3 116.0(2) . . ?
N3 C18 C19 127.1(3) . . ?
N3 C18 H18 116.4 . . ?
C19 C18 H18 116.4 . . ?
C28 C19 C18 123.9(2) . . ?
C28 C19 C20 119.0(2) . . ?
C18 C19 C20 117.1(2) . . ?
C21 C20 C25 117.2(2) . . ?
C21 C20 C19 123.2(2) . . ?
C25 C20 C19 119.6(2) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 C26 120.3(3) . . ?
C20 C25 C26 119.3(2) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
O3 C28 C19 127.4(2) . . ?
O3 C28 C27 113.6(2) . . ?
C19 C28 C27 119.0(2) . . ?
N4 C29 C30 179.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 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
Ru1 O2 C1 C10 -0.4(4) . . . . ?
Ru1 O2 C1 C2 179.1(2) . . . . ?
O2 C1 C2 C3 179.5(3) . . . . ?
C10 C1 C2 C3 -1.0(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C2 C3 C4 C9 1.2(5) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C4 0.2(5) . . . . ?
C7 C8 C9 C10 179.2(3) . . . . ?
C5 C4 C9 C8 -1.2(4) . . . . ?
C3 C4 C9 C8 177.5(3) . . . . ?
C5 C4 C9 C10 179.7(3) . . . . ?
C3 C4 C9 C10 -1.5(4) . . . . ?
O2 C1 C10 C11 -0.8(5) . . . . ?
C2 C1 C10 C11 179.7(3) . . . . ?
O2 C1 C10 C9 -179.9(3) . . . . ?
C2 C1 C10 C9 0.6(4) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C4 C9 C10 C11 -178.5(3) . . . . ?
C8 C9 C10 C1 -178.4(3) . . . . ?
C4 C9 C10 C1 0.6(4) . . . . ?
C12 N2 C11 C10 178.2(3) . . . . ?
Ru1 N2 C11 C10 2.5(5) . . . . ?
C1 C10 C11 N2 -0.4(5) . . . . ?
C9 C10 C11 N2 178.8(3) . . . . ?
C11 N2 C12 C13 7.9(5) . . . . ?
Ru1 N2 C12 C13 -176.0(2) . . . . ?
C11 N2 C12 C17 -171.9(3) . . . . ?
Ru1 N2 C12 C17 4.3(3) . . . . ?
C17 C12 C13 C14 0.9(5) . . . . ?
N2 C12 C13 C14 -178.8(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C12 -1.5(5) . . . . ?
C15 C16 C17 N3 179.8(3) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
N2 C12 C17 C16 -179.9(3) . . . . ?
C13 C12 C17 N3 179.2(3) . . . . ?
N2 C12 C17 N3 -1.1(4) . . . . ?
C18 N3 C17 C16 -4.0(5) . . . . ?
Ru1 N3 C17 C16 176.1(2) . . . . ?
C18 N3 C17 C12 177.2(3) . . . . ?
Ru1 N3 C17 C12 -2.7(3) . . . . ?
C17 N3 C18 C19 178.2(3) . . . . ?
Ru1 N3 C18 C19 -1.9(5) . . . . ?
N3 C18 C19 C28 5.4(5) . . . . ?
N3 C18 C19 C20 -176.9(3) . . . . ?
C28 C19 C20 C21 -177.4(3) . . . . ?
C18 C19 C20 C21 4.8(4) . . . . ?
C28 C19 C20 C25 1.2(4) . . . . ?
C18 C19 C20 C25 -176.6(3) . . . . ?
C25 C20 C21 C22 2.1(5) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?
C21 C20 C25 C24 -2.1(4) . . . . ?
C19 C20 C25 C24 179.3(3) . . . . ?
C21 C20 C25 C26 178.5(3) . . . . ?
C19 C20 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C20 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
Ru1 O3 C28 C19 -1.0(5) . . . . ?
Ru1 O3 C28 C27 178.6(2) . . . . ?
C18 C19 C28 O3 -3.7(5) . . . . ?
C20 C19 C28 O3 178.6(3) . . . . ?
C18 C19 C28 C27 176.6(3) . . . . ?
C20 C19 C28 C27 -1.0(4) . . . . ?
C26 C27 C28 O3 -179.8(3) . . . . ?
C26 C27 C28 C19 -0.1(5) . . . . ?

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
C16 H16 Cl1 0.95 2.75 3.600(3) 149.5 2_566 yes
C30 H30B O2 0.98 2.47 3.307(4) 143.3 2_677 yes

_refine_diff_density_max         3.202
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.118



# start Validation Reply Form
_vrf_PLAT029_Ru_ONnaphophenCl_a  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.924 Why?
RESPONSE: Since the Pohang Accelerator Laboratory 2D Beamline goniostat
has only one omega-axis, diffrn_measured_fraction_theta_full is not fully 
covered as 0.924, especially for the low symmetry such as the triclinic system.
As this is an inherent problem, other command and option were not 
helpful to improve the completeness.
;
_vrf_PLAT971_Ru_ONnaphophenCl_a  
;
PROBLEM: Check Calcd Resid. Dens.  0.70Ang From Ru1             2.96 eA-3
RESPONSE: This alert was mainly due to crystallographic ripple caused by 
heavy atoms. We belive to be the source of the high electron density on the
Ru under exposure synchrotron X-ray. As we tried to solve this problem, 
we could do the carefully absorption correction, but it were not helpful to
remove the high electron density near the Ru. 
;
# end Validation Reply Form




















####################################################################### 
# 
# 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_Ru_salophenCl_MeOH_a
_database_code_depnum_ccdc_archive 'CCDC 2106758'
loop_
_audit_author_name
_audit_author_address
'MinYoung Kim'
;Kyungpook National Unversity
South Korea
;
_audit_update_record             
;
2022-06-03 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Cl N2 O3 Ru, C H4 O'
_chemical_formula_sum            'C22 H22 Cl N2 O4 Ru'
_chemical_formula_weight         514.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1255 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.7757 0.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4300(15)
_cell_length_b                   11.531(2)
_cell_length_c                   13.619(3)
_cell_angle_alpha                109.75(3)
_cell_angle_beta                 102.83(3)
_cell_angle_gamma                102.50(3)
_cell_volume                     1015.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31150
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11145
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             5657
_reflns_number_gt                5205
_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       'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2(Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  CIFTAB
_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)+(0.0569P)²+0.8196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5657
_refine_ls_number_parameters     285
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.103
_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 0.55109(2) 0.24090(2) 0.57931(2) 0.01040(6) Uani 1 1 d . . . . .
Cl1 Cl 0.37615(7) 0.36170(5) 0.66793(4) 0.01583(10) Uani 1 1 d . . . . .
O1 O 0.3166(2) 0.13030(14) 0.44522(12) 0.0139(3) Uani 1 1 d . . . . .
O2 O 0.4775(2) 0.10646(14) 0.64027(12) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.6409(2) 0.37328(16) 0.52377(15) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.7881(2) 0.35195(16) 0.70877(14) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.2795(3) 0.1536(2) 0.35643(17) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.1157(3) 0.0618(2) 0.26521(18) 0.0162(4) Uani 1 1 d . . . . .
H2 H 0.040558 -0.011483 0.271805 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0638(3) 0.0764(2) 0.16811(18) 0.0183(4) Uani 1 1 d . . . . .
H3 H -0.045438 0.012918 0.108496 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1707(3) 0.1849(2) 0.15555(18) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.133969 0.194361 0.087985 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3278(3) 0.2761(2) 0.24200(18) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.397966 0.349774 0.233918 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3889(3) 0.2636(2) 0.34393(16) 0.0131(4) Uani 1 1 d . . . . .
C7 C 0.5561(3) 0.3663(2) 0.42545(17) 0.0133(4) Uani 1 1 d . . . . .
H7 H 0.610533 0.435432 0.407033 0.016 Uiso 1 1 calc R U . . .
C8 C 0.8144(3) 0.47486(19) 0.59898(17) 0.0127(4) Uani 1 1 d . . . . .
C9 C 0.9049(3) 0.58158(19) 0.58099(18) 0.0153(4) Uani 1 1 d . . . . .
H9 H 0.847450 0.593213 0.516806 0.018 Uiso 1 1 calc R U . . .
C10 C 1.0796(3) 0.67065(19) 0.65767(19) 0.0178(4) Uani 1 1 d . . . . .
H10 H 1.140590 0.744168 0.646234 0.021 Uiso 1 1 calc R U . . .
C11 C 1.1661(3) 0.6535(2) 0.75081(19) 0.0189(4) Uani 1 1 d . . . . .
H11 H 1.287725 0.713916 0.801324 0.023 Uiso 1 1 calc R U . . .
C12 C 1.0765(3) 0.5488(2) 0.77097(18) 0.0168(4) Uani 1 1 d . . . . .
H12 H 1.136147 0.537380 0.834882 0.020 Uiso 1 1 calc R U . . .
C13 C 0.8975(3) 0.46044(18) 0.69609(17) 0.0129(4) Uani 1 1 d . . . . .
C14 C 0.8308(3) 0.3354(2) 0.80029(17) 0.0152(4) Uani 1 1 d . . . . .
H14 H 0.942622 0.397861 0.858770 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7234(3) 0.2307(2) 0.82044(17) 0.0146(4) Uani 1 1 d . . . . .
C16 C 0.7948(3) 0.2358(2) 0.92787(17) 0.0177(4) Uani 1 1 d . . . . .
H16 H 0.904967 0.306710 0.980034 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7104(3) 0.1420(2) 0.95917(18) 0.0194(4) Uani 1 1 d . . . . .
H17 H 0.762302 0.147430 1.031518 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5462(3) 0.0378(2) 0.88263(19) 0.0197(4) Uani 1 1 d . . . . .
H18 H 0.486455 -0.027835 0.903271 0.024 Uiso 1 1 calc R U . . .
C19 C 0.4714(3) 0.0303(2) 0.77802(18) 0.0183(4) Uani 1 1 d . . . . .
H19 H 0.358825 -0.040104 0.727824 0.022 Uiso 1 1 calc R U . . .
C20 C 0.5572(3) 0.1241(2) 0.74336(16) 0.0135(4) Uani 1 1 d . . . . .
O3 O 0.6992(2) 0.13159(14) 0.49576(13) 0.0149(3) Uani 1 1 d D . . . .
H1O3 H 0.6520(18) 0.0548(12) 0.456(2) 0.022 Uiso 1 1 d D U . . .
C21 C 0.9051(3) 0.1519(2) 0.5340(2) 0.0198(4) Uani 1 1 d D . . . .
H21A H 0.942715 0.097201 0.474707 0.030 Uiso 1 1 calc R U . . .
H21B H 0.935690 0.128810 0.597352 0.030 Uiso 1 1 calc R U . . .
H21C H 0.977031 0.243420 0.556031 0.030 Uiso 1 1 calc R U . . .
O1SA O 0.3561(6) 0.4136(4) 0.9074(3) 0.0215(10) Uani 0.439(6) 1 d D . P A 1
H1SA H 0.361000 0.387812 0.842821 0.032 Uiso 0.439(6) 1 calc R U P A 1
C1SA C 0.3093(6) 0.3088(4) 0.9346(4) 0.0745(12) Uani 0.439(6) 1 d D . P A 1
H1S1 H 0.408437 0.265151 0.929529 0.112 Uiso 0.439(6) 1 calc R U P A 1
H1S2 H 0.182142 0.247819 0.883613 0.112 Uiso 0.439(6) 1 calc R U P A 1
H1S3 H 0.303981 0.338878 1.010037 0.112 Uiso 0.439(6) 1 calc R U P A 1
O1SB O 0.3093(6) 0.3088(4) 0.9346(4) 0.0745(12) Uani 0.561(6) 1 d D . P A 2
H1SB H 0.212721 0.241500 0.909862 0.112 Uiso 0.561(6) 1 calc R U P A 2
C1SB C 0.2565(6) 0.4175(4) 0.9851(4) 0.0241(10) Uani 0.561(6) 1 d D . P A 2
H1S4 H 0.197149 0.404464 1.039648 0.036 Uiso 0.561(6) 1 calc R U P A 2
H1S5 H 0.162814 0.429594 0.929358 0.036 Uiso 0.561(6) 1 calc R U P A 2
H1S6 H 0.372528 0.494609 1.021854 0.036 Uiso 0.561(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.9776(19) . ?
Ru1 N2 1.992(2) . ?
Ru1 O1 2.0119(18) . ?
Ru1 O2 2.0237(16) . ?
Ru1 O3 2.0692(15) . ?
Ru1 Cl1 2.3305(8) . ?
O1 C1 1.309(3) . ?
O2 C20 1.322(3) . ?
N1 C7 1.314(3) . ?
N1 C8 1.426(3) . ?
N2 C14 1.305(3) . ?
N2 C13 1.422(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.435(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C13 1.410(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.440(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(3) . ?
C15 C20 1.426(3) . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(3) . ?
C19 H19 0.9500 . ?
O3 C21 1.441(2) . ?
O3 H1O3 0.811(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1SA C1SA 1.376(5) . ?
O1SA H1SA 0.8400 . ?
C1SA H1S1 0.9800 . ?
C1SA H1S2 0.9800 . ?
C1SA H1S3 0.9800 . ?
O1SB C1SB 1.395(5) . ?
O1SB H1SB 0.8400 . ?
C1SB H1S4 0.9800 . ?
C1SB H1S5 0.9800 . ?
C1SB H1S6 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
N1 Ru1 N2 82.98(8) . . ?
N1 Ru1 O1 95.39(7) . . ?
N2 Ru1 O1 178.04(6) . . ?
N1 Ru1 O2 176.28(6) . . ?
N2 Ru1 O2 94.09(7) . . ?
O1 Ru1 O2 87.49(7) . . ?
N1 Ru1 O3 88.50(7) . . ?
N2 Ru1 O3 93.47(7) . . ?
O1 Ru1 O3 85.39(7) . . ?
O2 Ru1 O3 89.39(7) . . ?
N1 Ru1 Cl1 91.10(5) . . ?
N2 Ru1 Cl1 88.32(6) . . ?
O1 Ru1 Cl1 92.81(5) . . ?
O2 Ru1 Cl1 91.10(5) . . ?
O3 Ru1 Cl1 178.11(4) . . ?
C1 O1 Ru1 123.05(13) . . ?
C20 O2 Ru1 123.80(13) . . ?
C7 N1 C8 122.68(18) . . ?
C7 N1 Ru1 123.97(14) . . ?
C8 N1 Ru1 113.28(14) . . ?
C14 N2 C13 122.58(17) . . ?
C14 N2 Ru1 124.16(15) . . ?
C13 N2 Ru1 112.96(14) . . ?
O1 C1 C2 116.73(19) . . ?
O1 C1 C6 125.55(18) . . ?
C2 C1 C6 117.7(2) . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.86(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 114.9(2) . . ?
C5 C6 C1 118.79(18) . . ?
C7 C6 C1 126.3(2) . . ?
N1 C7 C6 125.5(2) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C9 C8 C13 119.94(18) . . ?
C9 C8 N1 124.7(2) . . ?
C13 C8 N1 115.36(18) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.63(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C8 119.94(19) . . ?
C12 C13 N2 124.8(2) . . ?
C8 C13 N2 115.27(17) . . ?
N2 C14 C15 125.72(18) . . ?
N2 C14 H14 117.1 . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C20 118.1(2) . . ?
C16 C15 C14 115.36(18) . . ?
C20 C15 C14 126.5(2) . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
O2 C20 C19 117.16(18) . . ?
O2 C20 C15 124.4(2) . . ?
C19 C20 C15 118.46(19) . . ?
C21 O3 Ru1 125.44(13) . . ?
C21 O3 H1O3 104.4(10) . . ?
Ru1 O3 H1O3 123.8(14) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1SA O1SA H1SA 109.5 . . ?
O1SA C1SA H1S1 109.5 . . ?
O1SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
O1SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
C1SB O1SB H1SB 109.5 . . ?
O1SB C1SB H1S4 109.5 . . ?
O1SB C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
O1SB C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 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 C1 C2 175.71(13) . . . . ?
Ru1 O1 C1 C6 -4.7(3) . . . . ?
O1 C1 C2 C3 -179.91(19) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
O1 C1 C6 C5 -179.02(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
O1 C1 C6 C7 0.0(3) . . . . ?
C2 C1 C6 C7 179.53(19) . . . . ?
C8 N1 C7 C6 176.20(18) . . . . ?
Ru1 N1 C7 C6 -0.3(3) . . . . ?
C5 C6 C7 N1 -178.03(19) . . . . ?
C1 C6 C7 N1 2.9(3) . . . . ?
C7 N1 C8 C9 4.9(3) . . . . ?
Ru1 N1 C8 C9 -178.25(15) . . . . ?
C7 N1 C8 C13 -173.58(18) . . . . ?
Ru1 N1 C8 C13 3.3(2) . . . . ?
C13 C8 C9 C10 2.0(3) . . . . ?
N1 C8 C9 C10 -176.42(18) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -2.0(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 2.9(3) . . . . ?
C11 C12 C13 N2 -177.92(18) . . . . ?
C9 C8 C13 C12 -3.9(3) . . . . ?
N1 C8 C13 C12 174.63(17) . . . . ?
C9 C8 C13 N2 176.84(17) . . . . ?
N1 C8 C13 N2 -4.6(2) . . . . ?
C14 N2 C13 C12 10.6(3) . . . . ?
Ru1 N2 C13 C12 -175.48(16) . . . . ?
C14 N2 C13 C8 -170.21(18) . . . . ?
Ru1 N2 C13 C8 3.7(2) . . . . ?
C13 N2 C14 C15 177.79(18) . . . . ?
Ru1 N2 C14 C15 4.5(3) . . . . ?
N2 C14 C15 C16 -178.0(2) . . . . ?
N2 C14 C15 C20 2.8(3) . . . . ?
C20 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -178.8(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
Ru1 O2 C20 C19 170.76(14) . . . . ?
Ru1 O2 C20 C15 -9.6(3) . . . . ?
C18 C19 C20 O2 178.2(2) . . . . ?
C18 C19 C20 C15 -1.4(3) . . . . ?
C16 C15 C20 O2 -178.98(19) . . . . ?
C14 C15 C20 O2 0.1(3) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
C14 C15 C20 C19 179.7(2) . . . . ?

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
O3 H1O3 O2 0.811(10) 1.767(9) 2.572(2) 172(2) 2_656 yes
C21 H21C Cl1 0.98 2.80 3.456(3) 125.4 1_655 yes
O1SA^a H1SA^a Cl1 0.84 2.33 3.155(4) 167.6 . yes

_refine_diff_density_max         0.825
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.114























