# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2059994'
loop_
_audit_author_name
_audit_author_address
'Yunqiong Gu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cl3 N6 O Ru, H2 O, 0.5(C H4 O)'
_chemical_formula_sum            'C27.50 H28 Cl3 N6 O2.50 Ru'
_chemical_formula_weight         689.98
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.9942(3)
_cell_length_b                   7.55123(11)
_cell_length_c                   20.9800(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.3962(14)
_cell_angle_gamma                90
_cell_volume                     2838.11(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6700
_cell_measurement_theta_min      3.1290
_shelx_estimated_absorpt_T_max   0.470
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    7.401
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19463
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.603
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5092
_reflns_number_total             5665
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²+5.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O39-H39A = O39-H39B
 0.85 with sigma of 0.02
 O40-C1
 1.5 with sigma of 0.01
 H39A-H39B
 1.34 with sigma of 0.04
2. Rigid bond restraints
 C1, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O40(0.5) H40(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
5.a Rotating group:
 O5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C20(H20), C28(H28), C36(H36), C24(H24), C32(H32),
 C35(H35), C23(H23), C22(H22), C21(H21), C33(H33), C34(H34)
5.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C1(H1A,H1B,H1C)
5.d Idealised tetrahedral OH refined as rotating group:
 O40(H40)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.75096(2) 0.57236(4) 0.41826(2) 0.02961(14) Uani 1 1 d . . . . .
Cl2 Cl 0.66816(6) 0.81230(16) 0.40439(6) 0.0439(3) Uani 1 1 d . . . . .
Cl3 Cl 0.82796(8) 0.32374(17) 0.42693(6) 0.0501(3) Uani 1 1 d . . . . .
Cl4 Cl 0.75689(7) 0.6029(2) 0.53034(6) 0.0529(3) Uani 1 1 d . . . . .
O5 O 0.65735(19) 0.4138(5) 0.42983(16) 0.0403(8) Uani 1 1 d . U . A 2
H5A H 0.661359 0.369501 0.467405 0.060 Uiso 1 1 d R U . A 2
H5B H 0.657226 0.324038 0.405044 0.060 Uiso 1 1 d R U . A 2
N26 N 0.85140(18) 0.7208(5) 0.33211(16) 0.0279(7) Uani 1 1 d . . . . .
N14 N 0.63335(18) 0.3859(5) 0.30078(16) 0.0266(7) Uani 1 1 d . . . . .
N6 N 0.60061(18) 0.3081(4) 0.24671(16) 0.0270(7) Uani 1 1 d . . . . .
N12 N 0.74753(18) 0.5453(4) 0.31992(16) 0.0253(7) Uani 1 1 d . . . . .
N15 N 0.61862(19) 0.2582(5) 0.13606(16) 0.0292(7) Uani 1 1 d . . . . .
N30 N 0.83896(19) 0.7247(5) 0.39669(18) 0.0328(8) Uani 1 1 d . . . . .
C8 C 0.7081(2) 0.4097(5) 0.21686(19) 0.0266(8) Uani 1 1 d . . . . .
C9 C 0.7725(2) 0.4662(6) 0.1902(2) 0.0285(8) Uani 1 1 d . . . . .
C13 C 0.6979(2) 0.4488(5) 0.2814(2) 0.0260(8) Uani 1 1 d . . . . .
C7 C 0.6423(2) 0.3176(5) 0.1942(2) 0.0275(8) Uani 1 1 d . . . . .
C18 C 0.5299(2) 0.2374(5) 0.2400(2) 0.0268(8) Uani 1 1 d . . . . .
C11 C 0.8054(2) 0.6103(5) 0.2916(2) 0.0285(8) Uani 1 1 d . . . . .
C19 C 0.4860(2) 0.2278(5) 0.2961(2) 0.0300(8) Uani 1 1 d . . . . .
C17 C 0.5045(2) 0.1813(5) 0.1804(2) 0.0297(8) Uani 1 1 d . . . . .
H17 H 0.456406 0.135632 0.173322 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8216(2) 0.5685(5) 0.2295(2) 0.0291(8) Uani 1 1 d . . . . .
H10 H 0.865431 0.609491 0.214426 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9073(2) 0.8363(6) 0.3206(2) 0.0334(9) Uani 1 1 d . . . . .
O39 O 0.7471(3) 0.0557(7) 0.3070(3) 0.0732(14) Uani 1 1 d D . . . .
H39A H 0.775(5) 0.122(10) 0.333(3) 0.110 Uiso 1 1 d D U . . .
H39B H 0.728(5) -0.018(10) 0.333(3) 0.110 Uiso 1 1 d D U . . .
C20 C 0.5158(2) 0.1497(6) 0.3533(2) 0.0343(9) Uani 1 1 d . . . . .
H20 H 0.564333 0.106160 0.356972 0.041 Uiso 1 1 calc R U . . .
C31 C 0.9306(2) 0.8764(6) 0.2563(2) 0.0340(9) Uani 1 1 d . . . . .
C28 C 0.9314(3) 0.9086(7) 0.3786(3) 0.0426(11) Uani 1 1 d . . . . .
H28 H 0.970218 0.989548 0.386351 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8815(3) 0.9574(6) 0.2088(3) 0.0416(11) Uani 1 1 d . . . . .
H36 H 0.833479 0.988545 0.217373 0.050 Uiso 1 1 calc R U . . .
C24 C 0.4127(2) 0.2897(6) 0.2905(2) 0.0365(10) Uani 1 1 d . . . . .
H24 H 0.391815 0.336502 0.251925 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7873(3) 0.4218(6) 0.1231(2) 0.0362(10) Uani 1 1 d . . . . .
H38A H 0.772753 0.301519 0.113794 0.054 Uiso 1 1 calc R U . . .
H38B H 0.839610 0.435454 0.118509 0.054 Uiso 1 1 calc R U . . .
H38C H 0.759182 0.499808 0.093843 0.054 Uiso 1 1 calc R U . . .
C16 C 0.5496(2) 0.1909(6) 0.1286(2) 0.0314(9) Uani 1 1 d . . . . .
C29 C 0.8872(2) 0.8389(7) 0.4247(2) 0.0395(10) Uani 1 1 d . . . . .
C32 C 1.0031(3) 0.8345(6) 0.2428(2) 0.0389(10) Uani 1 1 d . . . . .
H32 H 1.036246 0.783319 0.274224 0.047 Uiso 1 1 calc R U . . .
C35 C 0.9058(3) 0.9903(7) 0.1488(3) 0.0483(12) Uani 1 1 d . . . . .
H35 H 0.873465 1.041894 0.116850 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3707(3) 0.2813(7) 0.3434(3) 0.0439(12) Uani 1 1 d . . . . .
H23 H 0.322456 0.326590 0.340352 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4010(3) 0.2054(7) 0.4002(3) 0.0472(12) Uani 1 1 d . . . . .
H22 H 0.373231 0.200387 0.435359 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5212(3) 0.1240(7) 0.0641(2) 0.0410(11) Uani 1 1 d . . . . .
H25A H 0.500696 0.220566 0.038430 0.061 Uiso 1 1 calc R U . . .
H25B H 0.483160 0.036871 0.068444 0.061 Uiso 1 1 calc R U . . .
H25C H 0.561510 0.071294 0.043877 0.061 Uiso 1 1 calc R U . . .
C21 C 0.4725(3) 0.1376(7) 0.4045(2) 0.0419(11) Uani 1 1 d . . . . .
H21 H 0.491966 0.083010 0.442199 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0256(3) 0.8690(7) 0.1831(3) 0.0475(12) Uani 1 1 d . . . . .
H33 H 1.073741 0.839197 0.174307 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9779(4) 0.9466(7) 0.1364(3) 0.0516(13) Uani 1 1 d . . . . .
H34 H 0.993942 0.969951 0.096396 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8916(3) 0.8824(9) 0.4935(3) 0.0546(14) Uani 1 1 d . . . . .
H37A H 0.843687 0.864536 0.509051 0.082 Uiso 1 1 calc R U . . .
H37B H 0.906324 1.003877 0.499695 0.082 Uiso 1 1 calc R U . . .
H37C H 0.927772 0.807074 0.516607 0.082 Uiso 1 1 calc R U . . .
O40 O 0.6440(4) 0.1289(10) 0.5009(3) 0.0468(16) Uani 0.5 1 d D . P B 1
H40 H 0.659400 0.126805 0.538925 0.070 Uiso 0.5 1 calc R U P B 1
C1 C 0.6758(7) 0.2693(15) 0.4715(6) 0.068(3) Uani 0.5 1 d D U P B 1
H1A H 0.638784 0.325450 0.442305 0.102 Uiso 0.5 1 calc R U P B 1
H1B H 0.715832 0.227019 0.448406 0.102 Uiso 0.5 1 calc R U P B 1
H1C H 0.694883 0.353156 0.503305 0.102 Uiso 0.5 1 calc R U P B 1


_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 2.3465(11) . ?
Ru1 Cl3 2.3302(12) . ?
Ru1 Cl4 2.3550(12) . ?
Ru1 O5 2.099(3) . ?
Ru1 N12 2.069(3) . ?
Ru1 N30 2.042(4) . ?
O5 H5A 0.8533 . ?
O5 H5B 0.8542 . ?
N26 N30 1.394(5) . ?
N26 C11 1.404(5) . ?
N26 C27 1.369(5) . ?
N14 N6 1.361(5) . ?
N14 C13 1.352(5) . ?
N6 C7 1.393(5) . ?
N6 C18 1.376(5) . ?
N12 C13 1.359(5) . ?
N12 C11 1.340(6) . ?
N15 C7 1.331(5) . ?
N15 C16 1.337(5) . ?
N30 C29 1.322(6) . ?
C8 C9 1.398(6) . ?
C8 C13 1.415(6) . ?
C8 C7 1.417(6) . ?
C9 C10 1.385(6) . ?
C9 C38 1.496(6) . ?
C18 C19 1.478(6) . ?
C18 C17 1.359(6) . ?
C11 C10 1.398(6) . ?
C19 C20 1.398(6) . ?
C19 C24 1.393(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.418(6) . ?
C10 H10 0.9300 . ?
C27 C31 1.480(7) . ?
C27 C28 1.368(7) . ?
O39 H39A 0.87(2) . ?
O39 H39B 0.87(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C31 C36 1.409(7) . ?
C31 C32 1.397(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.410(7) . ?
C36 H36 0.9300 . ?
C36 C35 1.393(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.401(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C16 C25 1.489(6) . ?
C29 C37 1.476(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(7) . ?
C35 H35 0.9300 . ?
C35 C34 1.387(9) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C21 H21 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.372(9) . ?
C34 H34 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O40 H40 0.8200 . ?
O40 C1 1.378(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl4 90.97(5) . . ?
Cl3 Ru1 Cl2 176.15(5) . . ?
Cl3 Ru1 Cl4 91.73(5) . . ?
O5 Ru1 Cl2 87.00(10) . . ?
O5 Ru1 Cl3 90.53(10) . . ?
O5 Ru1 Cl4 84.37(10) . . ?
N12 Ru1 Cl2 89.63(10) . . ?
N12 Ru1 Cl3 87.70(10) . . ?
N12 Ru1 Cl4 179.12(9) . . ?
N12 Ru1 O5 96.31(13) . . ?
N30 Ru1 Cl2 91.95(11) . . ?
N30 Ru1 Cl3 90.20(11) . . ?
N30 Ru1 Cl4 101.71(11) . . ?
N30 Ru1 O5 173.86(14) . . ?
N30 Ru1 N12 77.63(14) . . ?
Ru1 O5 H5A 109.4 . . ?
Ru1 O5 H5B 109.8 . . ?
H5A O5 H5B 104.3 . . ?
N30 N26 C11 117.5(3) . . ?
C27 N26 N30 110.2(3) . . ?
C27 N26 C11 132.2(4) . . ?
C13 N14 N6 102.6(3) . . ?
N14 N6 C7 114.5(3) . . ?
N14 N6 C18 125.2(3) . . ?
C18 N6 C7 120.1(3) . . ?
C13 N12 Ru1 127.1(3) . . ?
C11 N12 Ru1 117.0(3) . . ?
C11 N12 C13 115.3(4) . . ?
C7 N15 C16 116.7(4) . . ?
N26 N30 Ru1 113.7(2) . . ?
C29 N30 Ru1 139.5(3) . . ?
C29 N30 N26 106.7(4) . . ?
C9 C8 C13 120.4(4) . . ?
C9 C8 C7 135.4(4) . . ?
C13 C8 C7 104.1(4) . . ?
C8 C9 C38 122.4(4) . . ?
C10 C9 C8 116.0(4) . . ?
C10 C9 C38 121.6(4) . . ?
N14 C13 N12 123.0(4) . . ?
N14 C13 C8 114.1(4) . . ?
N12 C13 C8 122.9(4) . . ?
N6 C7 C8 104.8(3) . . ?
N15 C7 N6 123.9(4) . . ?
N15 C7 C8 131.3(4) . . ?
N6 C18 C19 119.8(4) . . ?
C17 C18 N6 116.2(4) . . ?
C17 C18 C19 124.0(4) . . ?
N12 C11 N26 112.8(4) . . ?
N12 C11 C10 124.7(4) . . ?
C10 C11 N26 122.4(4) . . ?
C20 C19 C18 120.8(4) . . ?
C24 C19 C18 119.3(4) . . ?
C24 C19 C20 119.8(4) . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C16 C17 H17 119.3 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N26 C27 C31 124.5(4) . . ?
C28 C27 N26 105.9(4) . . ?
C28 C27 C31 129.4(4) . . ?
H39A O39 H39B 102(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2 . . ?
C36 C31 C27 121.4(4) . . ?
C32 C31 C27 119.3(4) . . ?
C32 C31 C36 119.3(5) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 107.9(4) . . ?
C29 C28 H28 126.0 . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.3(5) . . ?
C35 C36 H36 120.4 . . ?
C19 C24 H24 120.2 . . ?
C19 C24 C23 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C9 C38 H38A 109.5 . . ?
C9 C38 H38B 109.5 . . ?
C9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N15 C16 C17 121.5(4) . . ?
N15 C16 C25 118.1(4) . . ?
C17 C16 C25 120.4(4) . . ?
N30 C29 C28 109.2(4) . . ?
N30 C29 C37 123.5(5) . . ?
C28 C29 C37 127.3(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.9 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 O40 H40 109.5 . . ?
O40 C1 H1A 109.5 . . ?
O40 C1 H1B 109.5 . . ?
O40 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 N12 C13 N14 14.6(5) . . . . ?
Ru1 N12 C13 C8 -167.2(3) . . . . ?
Ru1 N12 C11 N26 -13.1(4) . . . . ?
Ru1 N12 C11 C10 164.1(3) . . . . ?
Ru1 N30 C29 C28 -175.1(4) . . . . ?
Ru1 N30 C29 C37 4.7(8) . . . . ?
N26 N30 C29 C28 -0.4(5) . . . . ?
N26 N30 C29 C37 179.4(5) . . . . ?
N26 C11 C10 C9 -176.7(4) . . . . ?
N26 C27 C31 C36 63.4(6) . . . . ?
N26 C27 C31 C32 -117.3(5) . . . . ?
N26 C27 C28 C29 -2.0(5) . . . . ?
N14 N6 C7 N15 -176.3(4) . . . . ?
N14 N6 C7 C8 0.2(4) . . . . ?
N14 N6 C18 C19 -5.6(6) . . . . ?
N14 N6 C18 C17 173.7(4) . . . . ?
N6 N14 C13 N12 176.8(4) . . . . ?
N6 N14 C13 C8 -1.5(4) . . . . ?
N6 C18 C19 C20 -52.4(6) . . . . ?
N6 C18 C19 C24 130.8(4) . . . . ?
N6 C18 C17 C16 1.8(6) . . . . ?
N12 C11 C10 C9 6.4(6) . . . . ?
N30 N26 C11 N12 10.2(5) . . . . ?
N30 N26 C11 C10 -167.1(4) . . . . ?
N30 N26 C27 C31 -174.8(4) . . . . ?
N30 N26 C27 C28 1.9(5) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C8 C13 N14 -179.9(4) . . . . ?
C9 C8 C13 N12 1.8(6) . . . . ?
C9 C8 C7 N6 -179.2(4) . . . . ?
C9 C8 C7 N15 -2.9(8) . . . . ?
C13 N14 N6 C7 0.7(4) . . . . ?
C13 N14 N6 C18 -173.9(4) . . . . ?
C13 N12 C11 N26 175.0(3) . . . . ?
C13 N12 C11 C10 -7.8(6) . . . . ?
C13 C8 C9 C10 -3.4(6) . . . . ?
C13 C8 C9 C38 177.4(4) . . . . ?
C13 C8 C7 N6 -1.1(4) . . . . ?
C13 C8 C7 N15 175.2(4) . . . . ?
C7 N6 C18 C19 180.0(4) . . . . ?
C7 N6 C18 C17 -0.6(5) . . . . ?
C7 N15 C16 C17 -0.8(6) . . . . ?
C7 N15 C16 C25 179.7(4) . . . . ?
C7 C8 C9 C10 174.4(4) . . . . ?
C7 C8 C9 C38 -4.7(7) . . . . ?
C7 C8 C13 N14 1.6(5) . . . . ?
C7 C8 C13 N12 -176.7(4) . . . . ?
C18 N6 C7 N15 -1.4(6) . . . . ?
C18 N6 C7 C8 175.2(3) . . . . ?
C18 C19 C20 C21 -178.0(4) . . . . ?
C18 C19 C24 C23 -180.0(4) . . . . ?
C18 C17 C16 N15 -1.2(6) . . . . ?
C18 C17 C16 C25 178.3(4) . . . . ?
C11 N26 N30 Ru1 -2.5(4) . . . . ?
C11 N26 N30 C29 -178.8(4) . . . . ?
C11 N26 C27 C31 2.6(7) . . . . ?
C11 N26 C27 C28 179.3(4) . . . . ?
C11 N12 C13 N14 -174.4(4) . . . . ?
C11 N12 C13 C8 3.7(5) . . . . ?
C19 C18 C17 C16 -178.8(4) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C19 C24 C23 C22 -2.4(7) . . . . ?
C17 C18 C19 C20 128.3(5) . . . . ?
C17 C18 C19 C24 -48.5(6) . . . . ?
C27 N26 N30 Ru1 175.3(3) . . . . ?
C27 N26 N30 C29 -0.9(5) . . . . ?
C27 N26 C11 N12 -167.1(4) . . . . ?
C27 N26 C11 C10 15.7(7) . . . . ?
C27 C31 C36 C35 -179.1(4) . . . . ?
C27 C31 C32 C33 179.3(4) . . . . ?
C27 C28 C29 N30 1.5(6) . . . . ?
C27 C28 C29 C37 -178.2(5) . . . . ?
C20 C19 C24 C23 3.1(6) . . . . ?
C31 C27 C28 C29 174.4(5) . . . . ?
C31 C36 C35 C34 -1.1(7) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C28 C27 C31 C36 -112.5(6) . . . . ?
C28 C27 C31 C32 66.9(7) . . . . ?
C36 C31 C32 C33 -1.4(7) . . . . ?
C36 C35 C34 C33 0.6(8) . . . . ?
C24 C19 C20 C21 -1.2(6) . . . . ?
C24 C23 C22 C21 -0.3(7) . . . . ?
C38 C9 C10 C11 178.9(4) . . . . ?
C16 N15 C7 N6 2.1(6) . . . . ?
C16 N15 C7 C8 -173.5(4) . . . . ?
C32 C31 C36 C35 1.5(7) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C23 C22 C21 C20 2.3(7) . . . . ?


_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_2
_database_code_depnum_ccdc_archive 'CCDC 2059995'
loop_
_audit_author_name
_audit_author_address
'Yunqiong Gu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 Cl3 N6 O Ru'
_chemical_formula_sum            'C17 H20 Cl3 N6 O Ru'
_chemical_formula_weight         531.81
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.1044(6)
_cell_length_b                   11.9266(4)
_cell_length_c                   24.2173(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.309(5)
_cell_angle_gamma                90
_cell_volume                     4207.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9450
_cell_measurement_theta_min      3.8300
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15070
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3167
_reflns_number_total             4122
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    ?
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+27.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1A
 0.85 with sigma of 0.01
 O1-H1B
 0.85 with sigma of 0.01
2.a Riding coordinates:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C15(H15)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.1887(4) 0.4765(4) 0.8104(2) 0.0431(12) Uani 1 1 d . . . . .
C2 C 0.1718(4) 0.5894(4) 0.7969(2) 0.0480(13) Uani 1 1 d . . . . .
H2 H 0.135576 0.609193 0.760866 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2082(4) 0.6730(5) 0.8363(2) 0.0494(13) Uani 1 1 d . . . . .
C4 C 0.2631(4) 0.6347(5) 0.8889(2) 0.0473(13) Uani 1 1 d . . . . .
C5 C 0.2784(4) 0.5197(4) 0.8993(2) 0.0457(12) Uani 1 1 d . . . . .
C6 C 0.1884(5) 0.7937(5) 0.8243(3) 0.0667(18) Uani 1 1 d . . . . .
H6A H 0.243870 0.836192 0.837837 0.100 Uiso 1 1 calc R U . . .
H6B H 0.143834 0.818356 0.843540 0.100 Uiso 1 1 calc R U . . .
H6C H 0.164668 0.804627 0.783823 0.100 Uiso 1 1 calc R U . . .
C7 C 0.3127(4) 0.6875(5) 0.9409(2) 0.0494(13) Uani 1 1 d . . . . .
C8 C 0.3967(5) 0.9350(6) 1.0250(3) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.373110 0.982638 0.992492 0.121 Uiso 1 1 calc R U . . .
H8B H 0.461592 0.946887 1.039423 0.121 Uiso 1 1 calc R U . . .
H8C H 0.366798 0.952353 1.054330 0.121 Uiso 1 1 calc R U . . .
C9 C 0.3790(5) 0.8149(6) 1.0074(3) 0.0639(16) Uani 1 1 d . . . . .
C10 C 0.4171(5) 0.7281(6) 1.0452(3) 0.0689(18) Uani 1 1 d . . . . .
H10 H 0.452949 0.746419 1.081617 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4034(4) 0.6180(5) 1.0307(2) 0.0572(15) Uani 1 1 d . . . . .
C12 C 0.4380(5) 0.5193(6) 1.0670(3) 0.0677(18) Uani 1 1 d . . . . .
H12A H 0.476929 0.543824 1.103015 0.102 Uiso 1 1 calc R U . . .
H12B H 0.472448 0.472176 1.048073 0.102 Uiso 1 1 calc R U . . .
H12C H 0.387172 0.477864 1.073411 0.102 Uiso 1 1 calc R U . . .
C13 C 0.0546(4) 0.4819(6) 0.6821(2) 0.0651(17) Uani 1 1 d . . . . .
H13A H 0.011797 0.456115 0.647750 0.098 Uiso 1 1 calc R U . . .
H13B H 0.103435 0.522197 0.672451 0.098 Uiso 1 1 calc R U . . .
H13C H 0.023726 0.530435 0.702623 0.098 Uiso 1 1 calc R U . . .
C14 C 0.0931(4) 0.3840(5) 0.7187(2) 0.0508(13) Uani 1 1 d . . . . .
C15 C 0.0791(4) 0.2735(5) 0.7060(2) 0.0553(14) Uani 1 1 d . . . . .
H15 H 0.043015 0.244496 0.671808 0.066 Uiso 1 1 calc R U . . .
C16 C 0.1277(4) 0.2101(5) 0.7530(3) 0.0557(14) Uani 1 1 d . . . . .
C17 C 0.1295(5) 0.0864(5) 0.7589(3) 0.075(2) Uani 1 1 d . . . . .
H17A H 0.191961 0.061194 0.771489 0.113 Uiso 1 1 calc R U . . .
H17B H 0.100435 0.052888 0.722622 0.113 Uiso 1 1 calc R U . . .
H17C H 0.097217 0.064974 0.786522 0.113 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27077(13) 0.07974(13) 0.88647(8) 0.0743(5) Uani 1 1 d . . . . .
Cl2 Cl 0.38095(10) 0.28045(13) 0.83212(6) 0.0556(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13198(11) 0.27706(14) 0.91312(7) 0.0664(4) Uani 1 1 d . . . . .
N1 N 0.1720(3) 0.2805(4) 0.79411(19) 0.0474(10) Uani 1 1 d . . . . .
N2 N 0.1517(3) 0.3879(4) 0.77336(17) 0.0458(10) Uani 1 1 d . . . . .
N3 N 0.2413(3) 0.4406(4) 0.86036(17) 0.0446(10) Uani 1 1 d . . . . .
N4 N 0.3301(3) 0.4963(4) 0.95244(18) 0.0500(11) Uani 1 1 d . . . . .
N5 N 0.3500(3) 0.6002(4) 0.97606(18) 0.0509(11) Uani 1 1 d . . . . .
N6 N 0.3257(4) 0.7949(4) 0.9558(2) 0.0580(13) Uani 1 1 d . . . . .
O1 O 0.3462(3) 0.2765(3) 0.95349(16) 0.0668(12) Uani 1 1 d D . . . .
H1A H 0.349467 0.347611 0.952989 0.100 Uiso 1 1 d DR U . . .
H1B H 0.378777 0.217362 0.959099 0.100 Uiso 1 1 d DR U . . .
Ru1 Ru 0.25618(3) 0.27254(4) 0.87229(2) 0.04515(17) 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
C1 C2 1.393(7) . ?
C1 N2 1.403(6) . ?
C1 N3 1.331(6) . ?
C2 C3 1.388(7) . ?
C3 C4 1.401(7) . ?
C3 C6 1.483(8) . ?
C4 C5 1.402(7) . ?
C4 C7 1.429(7) . ?
C5 N3 1.346(7) . ?
C5 N4 1.347(6) . ?
C7 N5 1.369(7) . ?
C7 N6 1.331(7) . ?
C8 C9 1.498(9) . ?
C9 C10 1.401(9) . ?
C9 N6 1.318(7) . ?
C10 C11 1.361(9) . ?
C11 C12 1.481(8) . ?
C11 N5 1.371(6) . ?
C13 C14 1.487(8) . ?
C14 C15 1.358(8) . ?
C14 N2 1.386(6) . ?
C15 C16 1.401(8) . ?
C16 C17 1.482(8) . ?
C16 N1 1.338(7) . ?
Cl1 Ru1 2.3267(16) . ?
Cl2 Ru1 2.3399(16) . ?
Cl3 Ru1 2.3407(17) . ?
N1 N2 1.381(6) . ?
N1 Ru1 1.985(4) . ?
N3 Ru1 2.029(4) . ?
N4 N5 1.365(6) . ?
O1 Ru1 2.075(4) . ?

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
C2 C1 N2 124.1(4) . . ?
N3 C1 C2 123.5(5) . . ?
N3 C1 N2 112.4(4) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 115.0(5) . . ?
C2 C3 C6 122.7(5) . . ?
C4 C3 C6 122.3(5) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 C7 134.7(5) . . ?
C5 C4 C7 104.5(4) . . ?
N3 C5 C4 122.8(5) . . ?
N3 C5 N4 123.6(5) . . ?
N4 C5 C4 113.6(5) . . ?
N5 C7 C4 104.2(5) . . ?
N6 C7 C4 131.9(5) . . ?
N6 C7 N5 123.8(5) . . ?
C10 C9 C8 120.6(6) . . ?
N6 C9 C8 117.4(6) . . ?
N6 C9 C10 122.0(6) . . ?
C11 C10 C9 122.3(6) . . ?
C10 C11 C12 127.4(5) . . ?
C10 C11 N5 114.2(5) . . ?
N5 C11 C12 118.4(5) . . ?
C15 C14 C13 127.9(5) . . ?
C15 C14 N2 105.7(5) . . ?
N2 C14 C13 126.4(5) . . ?
C14 C15 C16 108.9(5) . . ?
C15 C16 C17 127.4(5) . . ?
N1 C16 C15 108.5(5) . . ?
N1 C16 C17 124.0(6) . . ?
C16 N1 N2 107.0(4) . . ?
C16 N1 Ru1 138.5(4) . . ?
N2 N1 Ru1 114.6(3) . . ?
C14 N2 C1 133.0(5) . . ?
N1 N2 C1 117.0(4) . . ?
N1 N2 C14 109.9(4) . . ?
C1 N3 C5 116.7(4) . . ?
C1 N3 Ru1 117.6(3) . . ?
C5 N3 Ru1 125.6(3) . . ?
C5 N4 N5 102.8(4) . . ?
C7 N5 C11 121.5(5) . . ?
N4 N5 C7 114.9(4) . . ?
N4 N5 C11 123.6(5) . . ?
C9 N6 C7 116.1(5) . . ?
Cl1 Ru1 Cl2 92.63(6) . . ?
Cl1 Ru1 Cl3 90.90(6) . . ?
Cl2 Ru1 Cl3 176.35(6) . . ?
N1 Ru1 Cl1 101.52(13) . . ?
N1 Ru1 Cl2 89.13(14) . . ?
N1 Ru1 Cl3 91.09(14) . . ?
N1 Ru1 N3 78.37(17) . . ?
N1 Ru1 O1 175.85(18) . . ?
N3 Ru1 Cl1 178.98(14) . . ?
N3 Ru1 Cl2 88.38(13) . . ?
N3 Ru1 Cl3 88.09(13) . . ?
N3 Ru1 O1 97.62(16) . . ?
O1 Ru1 Cl1 82.51(12) . . ?
O1 Ru1 Cl2 89.71(14) . . ?
O1 Ru1 Cl3 89.82(14) . . ?

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
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C8 H8A Cl1 0.96 2.87 3.806(7) 165.6 1_565 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C10 H10 Cl2 0.93 2.83 3.654(6) 148.7 5_667 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C12 H12C Cl1 0.96 2.89 3.806(7) 160.9 7_557 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C13 H13B Cl1 0.96 2.75 3.660(7) 158.9 4_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C15 H15 Cl3 0.93 2.92 3.693(6) 142.0 2_556 yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
C17 H17A Cl1 0.96 2.73 3.259(7) 115.1 . yes
O1 H1A N3 0.85 2.64 3.089(6) 113.9 . yes
O1 H1A N3 0.85 2.64 3.089(6) 113.9 . yes
O1 H1A N3 0.85 2.64 3.089(6) 113.9 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes
O1 H1A N4 0.85 1.80 2.633(6) 167.2 . yes

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
C1 C2 C3 C4 1.1(8) . . . . ?
C1 C2 C3 C6 -177.3(6) . . . . ?
C2 C1 N2 C14 -0.8(9) . . . . ?
C2 C1 N2 N1 -177.4(5) . . . . ?
C2 C1 N3 C5 0.9(8) . . . . ?
C2 C1 N3 Ru1 179.2(4) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C2 C3 C4 C7 -179.3(6) . . . . ?
C3 C4 C5 N3 -0.6(9) . . . . ?
C3 C4 C5 N4 -177.9(5) . . . . ?
C3 C4 C7 N5 178.4(6) . . . . ?
C3 C4 C7 N6 -2.9(12) . . . . ?
C4 C5 N3 C1 0.2(8) . . . . ?
C4 C5 N3 Ru1 -178.0(4) . . . . ?
C4 C5 N4 N5 -1.4(6) . . . . ?
C4 C7 N5 C11 179.9(5) . . . . ?
C4 C7 N5 N4 0.2(7) . . . . ?
C4 C7 N6 C9 -177.5(6) . . . . ?
C5 C4 C7 N5 -0.9(6) . . . . ?
C5 C4 C7 N6 177.8(6) . . . . ?
C5 N4 N5 C7 0.7(6) . . . . ?
C5 N4 N5 C11 -179.0(5) . . . . ?
C6 C3 C4 C5 178.3(6) . . . . ?
C6 C3 C4 C7 -0.9(11) . . . . ?
C7 C4 C5 N3 178.9(5) . . . . ?
C7 C4 C5 N4 1.5(7) . . . . ?
C8 C9 C10 C11 -179.3(7) . . . . ?
C8 C9 N6 C7 178.7(6) . . . . ?
C9 C10 C11 C12 -178.6(7) . . . . ?
C9 C10 C11 N5 0.3(10) . . . . ?
C10 C9 N6 C7 -2.3(10) . . . . ?
C10 C11 N5 C7 -1.6(9) . . . . ?
C10 C11 N5 N4 178.1(6) . . . . ?
C12 C11 N5 C7 177.5(6) . . . . ?
C12 C11 N5 N4 -2.8(9) . . . . ?
C13 C14 C15 C16 -179.3(6) . . . . ?
C13 C14 N2 C1 2.4(10) . . . . ?
C13 C14 N2 N1 179.2(6) . . . . ?
C14 C15 C16 C17 177.6(6) . . . . ?
C14 C15 C16 N1 -0.4(7) . . . . ?
C15 C14 N2 C1 -177.6(6) . . . . ?
C15 C14 N2 N1 -0.8(6) . . . . ?
C15 C16 N1 N2 -0.1(6) . . . . ?
C15 C16 N1 Ru1 -178.9(4) . . . . ?
C16 N1 N2 C1 177.9(5) . . . . ?
C16 N1 N2 C14 0.6(6) . . . . ?
C17 C16 N1 N2 -178.2(6) . . . . ?
C17 C16 N1 Ru1 3.0(10) . . . . ?
N2 C1 C2 C3 177.8(5) . . . . ?
N2 C1 N3 C5 -178.6(5) . . . . ?
N2 C1 N3 Ru1 -0.3(6) . . . . ?
N2 C14 C15 C16 0.7(7) . . . . ?
N3 C1 C2 C3 -1.6(9) . . . . ?
N3 C1 N2 C14 178.7(5) . . . . ?
N3 C1 N2 N1 2.1(7) . . . . ?
N3 C5 N4 N5 -178.7(5) . . . . ?
N4 C5 N3 C1 177.3(5) . . . . ?
N4 C5 N3 Ru1 -0.9(8) . . . . ?
N5 C7 N6 C9 1.0(9) . . . . ?
N6 C7 N5 C11 1.0(9) . . . . ?
N6 C7 N5 N4 -178.7(5) . . . . ?
N6 C9 C10 C11 1.7(11) . . . . ?
Ru1 N1 N2 C1 -3.0(6) . . . . ?
Ru1 N1 N2 C14 179.7(4) . . . . ?


_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_3
_database_code_depnum_ccdc_archive 'CCDC 2059996'
loop_
_audit_author_name
_audit_author_address
'Yunqiong Gu'
;Guangxi Normal University
China
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H36 Cl3 N6 O Ru), 0.5(H2 O)'
_chemical_formula_sum            'C50 H73 Cl6 N12 O2.50 Ru2'
_chemical_formula_weight         1297.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H  O N Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3340(3)
_cell_length_b                   14.3744(3)
_cell_length_c                   15.7555(4)
_cell_angle_alpha                78.483(2)
_cell_angle_beta                 83.943(2)
_cell_angle_gamma                81.607(2)
_cell_volume                     2918.24(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12968
_cell_measurement_temperature    292(5)
_cell_measurement_theta_max      76.5910
_cell_measurement_theta_min      2.8560
_shelx_estimated_absorpt_T_max   0.345
_shelx_estimated_absorpt_T_min   0.232
_exptl_absorpt_coefficient_mu    7.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38925
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  12.00   0.50    2.32    --  -46.81  19.00 -30.00   54
  2  ω    -12.00  16.00   0.50    2.32    --  -46.81  19.00-150.00   56
  3  ω    -48.00 -16.00   0.50    4.00    --  -88.50  45.00 -60.00   64
  4  ω    -49.00 -17.00   0.50    4.00    --  -88.50  45.00 -30.00   64
  5  ω    -53.00 -22.00   0.50    4.00    --  -88.50 125.00 -90.00   62
  6  ω    -79.00  17.00   0.50    2.32    --  -46.81 101.00  21.00  192
  7  ω    -50.00 -16.00   0.50    4.00    --  -88.50  45.00-120.00   68
  8  ω    -76.00 -47.00   0.50    4.00    --  -88.50 101.00  21.00   58
  9  ω    -50.00 -16.00   0.50    4.00    --  -88.50  45.00 120.00   68
 10  ω    -61.00  22.00   0.50    2.32    --  -46.81  77.00 150.00  166
 11  ω    -28.00  25.00   0.50    2.32    --   46.81 -19.00   0.00  106
 12  ω    -20.00  59.00   0.50    2.32    --   46.81 -57.00 -30.00  158
 13  ω      4.00  60.00   0.50    2.32    --   46.81-101.00 -83.00  112
 14  ω     79.00 106.00   0.50    4.00    --  108.56-101.00 -83.00   54
 15  ω     64.00  98.00   0.50    4.00    --  108.56 -94.00  30.00   68
 16  ω     58.00 104.00   0.50    4.00    --  108.56 -94.00 120.00   92
 17  ω     75.00 102.00   0.50    4.00    --  108.56 -94.00 150.00   54
 18  ω     48.00 109.00   0.50    4.00    --  108.56-112.00 122.79  122
 19  ω     45.00 111.00   0.50    4.00    --  108.56-125.00   0.00  132
 20  ω     58.00 107.00   0.50    4.00    --  108.56-109.00 -79.17   98
 21  ω     51.00  92.00   0.50    4.00    --  108.56 -94.00-150.00   82
 22  ω     40.00 104.00   0.50    4.00    --  108.56 -94.00-180.00  128
 23  ω     43.00  77.00   0.50    4.00    --  108.56 -94.00 -60.00   68
 24  ω     39.00 110.00   0.50    4.00    --  108.56-125.00 -90.00  142
 25  ω     43.00 107.00   0.50    4.00    --  108.56-106.00  36.59  128
 26  ω     37.00  68.00   0.50    4.00    --  108.56 -61.00 120.00   62
 27  ω     37.00  62.00   0.50    4.00    --  108.56 -94.00 150.00   50
 28  ω     36.00 111.00   0.50    4.00    --  108.56-125.00 120.00  150
 29  ω     41.00  69.00   0.50    4.00    --  108.56 -61.00  90.00   56
 30  ω     36.00  63.00   0.50    4.00    --  108.56 -61.00  30.00   54
 31  ω     36.00  71.00   0.50    4.00    --  108.56 -61.00 -30.00   70
 32  ω     91.00 176.00   0.50    4.00    --  108.56  15.00  30.00  170
 33  ω    152.00 178.00   0.50    4.00    --  108.56  15.00 120.00   52
 34  ω    111.00 159.00   0.50    4.00    --  108.56 101.00  21.00   96
 35  ω     98.00 147.00   0.50    4.00    --  108.56  15.00 120.00   98
 36  ω     95.00 151.00   0.50    4.00    --  108.56 125.00  30.00  112
 37  ω     95.00 154.00   0.50    4.00    --  108.56 125.00 -60.00  118
 38  ω    103.00 128.00   0.50    4.00    --  108.56 125.00-120.00   50
 39  ω     38.00  65.00   0.50    4.00    --  108.56 -61.00-180.00   54
 40  ω   -119.00 -75.00   0.50    2.32    --  -46.81-125.00   0.00   88
 41  ω   -112.00 -76.00   0.50    2.32    --  -46.81-125.00  90.00   72
 42  ω   -107.00 -76.00   0.50    4.00    --  -88.50 -61.00  30.00   62
 43  ω   -106.00 -78.00   0.50    4.00    --  -88.50 -15.00 150.00   56
 44  ω   -159.00-113.00   0.50    4.00    --  -88.50 -15.00 150.00   92
 45  ω   -134.00 -66.00   0.50    4.00    --  -88.50 -77.00   0.00  136
 46  ω   -150.00 -88.00   0.50    4.00    --  -88.50-101.00 -83.00  124
 47  ω   -159.00-132.00   0.50    4.00    --  -88.50 -61.00 -30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305558000
_diffrn_orient_matrix_UB_12      -0.0292739000
_diffrn_orient_matrix_UB_13      -0.0816168000
_diffrn_orient_matrix_UB_21      -0.0007142000
_diffrn_orient_matrix_UB_22      -0.1037660000
_diffrn_orient_matrix_UB_23      0.0496399000
_diffrn_orient_matrix_UB_31      -0.1130943000
_diffrn_orient_matrix_UB_32      0.0232084000
_diffrn_orient_matrix_UB_33      0.0299070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9494
_reflns_number_total             11583
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11583
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+3.8681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-O53
 1.38 with sigma of 0.02
 C51-C52 = C51A-C52A
 1.55 with sigma of 0.02
 C50-C51 = C50-C51A
 1.35 with sigma of 0.02
2. Rigid bond restraints
 C1, C2, O2, O53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C29)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
4. Others
 Sof(H30C)=Sof(H30D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=FVAR(1)
 Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=1-FVAR(2)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=FVAR(2)
 Fixed Sof: O53(0.5) H53A(0.5) H53B(0.5)
5.a Free rotating group:
 O53(H53A,H53B)
5.b Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C30(H30A,H30B), C30(H30C,H30D), C31(H31A,H31B), C49(H49A,H49B),
  C50(H50A,H50B), C50(H50C,H50D), C29(H29A,H29B), C51(H51A,H51B), C29A(H29C,
 H29D), C51A(H51C,H51D)
5.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C43(H43)
5.e Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C48(H48A,
 H48B,H48C), C28(H28A,H28B,H28C), C52(H52A,H52B,H52C), C28A(H28D,H28E,H28F),
 C52A(H52D,H52E,H52F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.66352(2) 0.07108(3) 0.90086(2) 0.06329(12) Uani 1 1 d . . . . .
Cl1 Cl 0.65952(10) 0.05563(12) 1.05199(9) 0.0850(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62379(10) -0.08705(10) 0.91103(10) 0.0854(4) Uani 1 1 d . . . . .
Cl3 Cl 0.66175(11) 0.10116(10) 0.74997(9) 0.0802(3) Uani 1 1 d . . . . .
O1 O 0.5054(2) 0.1064(3) 0.9076(3) 0.0828(10) Uani 1 1 d . . . . .
H1A H 0.486720 0.156741 0.931818 0.124 Uiso 1 1 d R U . . .
H1B H 0.475740 0.061501 0.943050 0.124 Uiso 1 1 d R U . . .
N1 N 0.5655(4) 0.5407(4) 0.8500(3) 0.0859(13) Uani 1 1 d . . . . .
N2 N 0.5095(3) 0.3888(3) 0.9060(3) 0.0733(11) Uani 1 1 d . . . . .
N3 N 0.5423(3) 0.2924(3) 0.9164(3) 0.0720(10) Uani 1 1 d . . . . .
N4 N 0.7031(3) 0.2071(3) 0.8840(3) 0.0624(9) Uani 1 1 d . . . . .
N5 N 0.8626(3) 0.1292(3) 0.8617(3) 0.0685(10) Uani 1 1 d . . . . .
N6 N 0.8167(3) 0.0466(3) 0.8912(3) 0.0657(10) Uani 1 1 d . . . . .
C1 C 0.0184(10) 0.6064(11) 0.8797(12) 0.232(7) Uani 1 1 d . U . . .
H1C H 0.025456 0.648712 0.824560 0.347 Uiso 1 1 calc R U . . .
H1D H -0.043932 0.626974 0.911016 0.347 Uiso 1 1 calc R U . . .
H1E H 0.017296 0.542503 0.870536 0.347 Uiso 1 1 calc R U . . .
C2 C 0.1018(8) 0.6079(8) 0.9285(8) 0.168(4) Uani 1 1 d . U . . .
H2C H 0.094483 0.563422 0.983163 0.201 Uiso 1 1 calc R U . . .
H2D H 0.098024 0.671371 0.941842 0.201 Uiso 1 1 calc R U . . .
C3 C 0.2116(6) 0.5815(6) 0.8828(5) 0.113(2) Uani 1 1 d . . . . .
H3A H 0.214402 0.521417 0.862941 0.136 Uiso 1 1 calc R U . . .
H3B H 0.224565 0.630813 0.832630 0.136 Uiso 1 1 calc R U . . .
C4 C 0.2920(5) 0.5727(5) 0.9460(5) 0.101(2) Uani 1 1 d . . . . .
H4A H 0.298661 0.636164 0.955286 0.121 Uiso 1 1 calc R U . . .
H4B H 0.269201 0.535749 1.001330 0.121 Uiso 1 1 calc R U . . .
C5 C 0.3430(5) 0.3602(5) 0.9766(5) 0.102(2) Uani 1 1 d . . . . .
H5A H 0.303483 0.346027 0.934346 0.152 Uiso 1 1 calc R U . . .
H5B H 0.298630 0.389361 1.018665 0.152 Uiso 1 1 calc R U . . .
H5C H 0.380022 0.302065 1.005200 0.152 Uiso 1 1 calc R U . . .
C6 C 0.4154(4) 0.4268(4) 0.9326(4) 0.0784(14) Uani 1 1 d . . . . .
C7 C 0.3948(5) 0.5263(5) 0.9167(4) 0.0842(16) Uani 1 1 d . . . . .
C8 C 0.4723(6) 0.5806(5) 0.8748(4) 0.0885(17) Uani 1 1 d . . . . .
C9 C 0.4564(7) 0.6881(5) 0.8563(5) 0.114(2) Uani 1 1 d . . . . .
H9A H 0.393034 0.710235 0.830620 0.171 Uiso 1 1 calc R U . . .
H9B H 0.511040 0.711417 0.816806 0.171 Uiso 1 1 calc R U . . .
H9C H 0.455123 0.711251 0.909488 0.171 Uiso 1 1 calc R U . . .
C11 C 0.5836(5) 0.4453(4) 0.8665(3) 0.0758(13) Uani 1 1 d . . . . .
C13 C 0.6394(4) 0.2898(4) 0.8849(3) 0.0653(11) Uani 1 1 d . . . . .
C14 C 0.6719(4) 0.3813(4) 0.8529(3) 0.0721(13) Uani 1 1 d . . . . .
C15 C 0.7718(4) 0.3885(4) 0.8198(4) 0.0779(14) Uani 1 1 d . . . . .
C16 C 0.8086(6) 0.4829(5) 0.7812(5) 0.108(2) Uani 1 1 d . . . . .
H16A H 0.778731 0.508753 0.727207 0.161 Uiso 1 1 calc R U . . .
H16B H 0.881278 0.473791 0.770968 0.161 Uiso 1 1 calc R U . . .
H16C H 0.789202 0.526509 0.820684 0.161 Uiso 1 1 calc R U . . .
C17 C 0.8363(4) 0.3035(4) 0.8232(4) 0.0775(14) Uani 1 1 d . . . . .
H17 H 0.904505 0.304396 0.803725 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7994(4) 0.2168(4) 0.8557(3) 0.0681(12) Uani 1 1 d . . . . .
C19 C 1.0435(4) 0.1726(6) 0.8259(6) 0.120(3) Uani 1 1 d . . . . .
H19A H 1.029529 0.208061 0.769072 0.180 Uiso 1 1 calc R U . . .
H19B H 1.110604 0.137912 0.823691 0.180 Uiso 1 1 calc R U . . .
H19C H 1.039084 0.216045 0.865608 0.180 Uiso 1 1 calc R U . . .
C20 C 0.9670(4) 0.1034(5) 0.8563(4) 0.0783(14) Uani 1 1 d . . . . .
C21 C 0.9843(4) 0.0077(4) 0.8830(4) 0.0780(14) Uani 1 1 d . . . . .
C22 C 0.8891(4) -0.0254(4) 0.9044(3) 0.0720(13) Uani 1 1 d . . . . .
C23 C 0.8668(5) -0.1239(5) 0.9395(5) 0.106(2) Uani 1 1 d . . . . .
H23A H 0.808691 -0.122416 0.981000 0.159 Uiso 1 1 calc R U . . .
H23B H 0.924436 -0.160511 0.967485 0.159 Uiso 1 1 calc R U . . .
H23C H 0.852790 -0.153012 0.892997 0.159 Uiso 1 1 calc R U . . .
C24 C 1.0874(4) -0.0524(6) 0.8901(5) 0.103(2) Uani 1 1 d . . . . .
H24A H 1.080663 -0.110877 0.932162 0.124 Uiso 1 1 calc R U . . .
H24B H 1.133493 -0.017450 0.911281 0.124 Uiso 1 1 calc R U . . .
C25 C 1.1336(6) -0.0783(9) 0.8018(8) 0.157(4) Uani 1 1 d . . . . .
H25A H 1.139737 -0.019778 0.759637 0.189 Uiso 1 1 calc R U . . .
H25B H 1.201366 -0.112542 0.808929 0.189 Uiso 1 1 calc R U . . .
C26 C 1.0728(10) -0.1366(9) 0.7686(8) 0.173(5) Uani 1 1 d . . . . .
H26A H 1.008467 -0.099260 0.753203 0.207 Uiso 1 1 calc R U . . .
H26B H 1.058689 -0.190971 0.813486 0.207 Uiso 1 1 calc R U . . .
C27 C 1.1270(10) -0.1713(8) 0.6905(7) 0.190(6) Uani 1 1 d . . . . .
H27A H 1.120482 -0.120888 0.640523 0.284 Uiso 1 1 calc R U . . .
H27B H 1.097505 -0.225138 0.681028 0.284 Uiso 1 1 calc R U . . .
H27C H 1.197602 -0.190314 0.699841 0.284 Uiso 1 1 calc R U . . .
Ru2 Ru 0.25074(2) 0.35960(2) 0.65232(2) 0.05712(11) Uani 1 1 d . . . . .
Cl4 Cl 0.14886(9) 0.28841(10) 0.58009(12) 0.0889(4) Uani 1 1 d . . . . .
Cl5 Cl 0.11931(12) 0.39491(10) 0.75852(12) 0.0991(5) Uani 1 1 d . . . . .
Cl6 Cl 0.36754(10) 0.42141(9) 0.72186(8) 0.0745(3) Uani 1 1 d . . . . .
O2 O 0.2781(3) 0.2260(2) 0.7375(3) 0.0786(10) Uani 1 1 d . . . A 1
H2A H 0.326093 0.190870 0.714688 0.118 Uiso 1 1 d R U . A 1
H2B H 0.226693 0.196192 0.741731 0.118 Uiso 1 1 d R U . A 1
N7 N 0.6373(3) 0.0981(3) 0.4798(3) 0.0615(9) Uani 1 1 d . . . . .
N8 N 0.5017(2) 0.1082(2) 0.5896(2) 0.0545(8) Uani 1 1 d . . . . .
N9 N 0.4240(2) 0.1716(2) 0.6174(3) 0.0571(8) Uani 1 1 d . . . . .
N10 N 0.3699(2) 0.3352(2) 0.5607(2) 0.0512(7) Uani 1 1 d . . . . .
N11 N 0.3160(2) 0.4905(2) 0.4992(2) 0.0534(8) Uani 1 1 d . . . . .
N12 N 0.2345(3) 0.4797(2) 0.5610(3) 0.0604(9) Uani 1 1 d . . . . .
C30 C 0.7139(6) -0.1533(4) 0.6923(5) 0.104(2) Uani 1 1 d . . . . .
H30A H 0.769312 -0.119754 0.662191 0.125 Uiso 0.628(12) 1 calc R U P B 1
H30B H 0.684935 -0.119933 0.738717 0.125 Uiso 0.628(12) 1 calc R U P B 1
H30C H 0.683741 -0.142236 0.748735 0.125 Uiso 0.372(12) 1 calc R U P B 2
H30D H 0.763211 -0.108962 0.670850 0.125 Uiso 0.372(12) 1 calc R U P B 2
C31 C 0.6323(4) -0.1428(3) 0.6281(4) 0.0792(15) Uani 1 1 d . . . . .
H31A H 0.658412 -0.177594 0.581982 0.095 Uiso 1 1 calc R U . . .
H31B H 0.573204 -0.170657 0.658013 0.095 Uiso 1 1 calc R U . . .
C32 C 0.7447(4) -0.0486(4) 0.4688(4) 0.0841(16) Uani 1 1 d . . . . .
H32A H 0.719592 -0.095188 0.443405 0.126 Uiso 1 1 calc R U . . .
H32B H 0.793120 -0.080430 0.509568 0.126 Uiso 1 1 calc R U . . .
H32C H 0.777068 -0.004644 0.423969 0.126 Uiso 1 1 calc R U . . .
C33 C 0.6576(3) 0.0053(3) 0.5151(4) 0.0668(12) Uani 1 1 d . . . . .
C34 C 0.6013(4) -0.0393(3) 0.5895(4) 0.0641(11) Uani 1 1 d . . . . .
C35 C 0.5213(3) 0.0145(3) 0.6281(3) 0.0606(11) Uani 1 1 d . . . . .
C36 C 0.4562(4) -0.0201(4) 0.7073(4) 0.0770(14) Uani 1 1 d . . . . .
H36A H 0.387525 -0.016395 0.692555 0.116 Uiso 1 1 calc R U . . .
H36B H 0.458129 0.018992 0.749711 0.116 Uiso 1 1 calc R U . . .
H36C H 0.481005 -0.085342 0.730752 0.116 Uiso 1 1 calc R U . . .
C37 C 0.5603(3) 0.1486(3) 0.5178(3) 0.0547(9) Uani 1 1 d . . . . .
C38 C 0.6278(4) 0.3200(4) 0.3689(4) 0.0757(14) Uani 1 1 d . . . . .
H38A H 0.627481 0.266444 0.340984 0.114 Uiso 1 1 calc R U . . .
H38B H 0.689461 0.312397 0.397381 0.114 Uiso 1 1 calc R U . . .
H38C H 0.623896 0.377980 0.326116 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5384(3) 0.3249(3) 0.4344(3) 0.0554(9) Uani 1 1 d . . . . .
C40 C 0.5168(3) 0.2453(3) 0.4977(3) 0.0532(9) Uani 1 1 d . . . . .
C41 C 0.4346(3) 0.2526(3) 0.5603(3) 0.0521(9) Uani 1 1 d . . . . .
C42 C 0.3889(3) 0.4095(3) 0.4980(3) 0.0506(9) Uani 1 1 d . . . . .
C43 C 0.4720(3) 0.4080(3) 0.4360(3) 0.0575(10) Uani 1 1 d . . . . .
H43 H 0.482709 0.463205 0.395741 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3680(4) 0.6130(4) 0.3665(3) 0.0772(14) Uani 1 1 d . . . . .
H44A H 0.431972 0.615473 0.388246 0.116 Uiso 1 1 calc R U . . .
H44B H 0.340197 0.676233 0.339987 0.116 Uiso 1 1 calc R U . . .
H44C H 0.378130 0.572162 0.324144 0.116 Uiso 1 1 calc R U . . .
C45 C 0.2958(3) 0.5740(3) 0.4400(3) 0.0623(11) Uani 1 1 d . . . . .
C46 C 0.2000(4) 0.6135(4) 0.4633(4) 0.0731(13) Uani 1 1 d . . . . .
C47 C 0.1642(4) 0.5536(3) 0.5390(4) 0.0708(13) Uani 1 1 d . . . . .
C48 C 0.0636(4) 0.5660(5) 0.5886(5) 0.105(2) Uani 1 1 d . . . . .
H48A H 0.039207 0.504926 0.606836 0.158 Uiso 1 1 calc R U . . .
H48B H 0.016348 0.608414 0.552246 0.158 Uiso 1 1 calc R U . . .
H48C H 0.070289 0.592541 0.638656 0.158 Uiso 1 1 calc R U . . .
C49 C 0.1421(5) 0.7061(4) 0.4189(4) 0.0915(18) Uani 1 1 d . . . . .
H49A H 0.165297 0.717443 0.357665 0.110 Uiso 1 1 calc R U . . .
H49B H 0.070512 0.698660 0.423272 0.110 Uiso 1 1 calc R U . . .
C50 C 0.1533(8) 0.7893(5) 0.4544(7) 0.152(4) Uani 1 1 d D . . . .
H50A H 0.224747 0.791748 0.459225 0.182 Uiso 0.567(12) 1 calc R U P C 1
H50B H 0.118661 0.784478 0.512180 0.182 Uiso 0.567(12) 1 calc R U P C 1
H50C H 0.212031 0.816389 0.422957 0.182 Uiso 0.433(12) 1 calc R U P C 2
H50D H 0.170160 0.766371 0.514053 0.182 Uiso 0.433(12) 1 calc R U P C 2
O53 O 0.3012(7) 0.2114(6) 0.8211(7) 0.099(3) Uani 0.5 1 d G . P D 2
H53A H 0.262830 0.255735 0.841429 0.148 Uiso 0.5 1 d G U P D 2
H53B H 0.360499 0.227494 0.807884 0.148 Uiso 0.5 1 d G U P D 2
C28 C 0.8434(12) -0.2831(11) 0.6667(11) 0.148(5) Uani 0.628(12) 1 d . U P B 1
H28A H 0.813448 -0.290670 0.616111 0.222 Uiso 0.628(12) 1 calc R U P B 1
H28B H 0.880948 -0.342801 0.691552 0.222 Uiso 0.628(12) 1 calc R U P B 1
H28C H 0.888430 -0.235036 0.650664 0.222 Uiso 0.628(12) 1 calc R U P B 1
C29 C 0.7592(12) -0.2525(10) 0.7337(9) 0.092(3) Uani 0.628(12) 1 d . U P B 1
H29A H 0.708197 -0.296071 0.745325 0.110 Uiso 0.628(12) 1 calc R U P B 1
H29B H 0.787213 -0.251290 0.787743 0.110 Uiso 0.628(12) 1 calc R U P B 1
C51 C 0.1089(13) 0.8799(12) 0.3966(12) 0.143(5) Uani 0.567(12) 1 d D U P C 1
H51A H 0.146793 0.931855 0.399109 0.171 Uiso 0.567(12) 1 calc R U P C 1
H51B H 0.114749 0.870410 0.336912 0.171 Uiso 0.567(12) 1 calc R U P C 1
C52 C 0.0063(14) 0.9040(18) 0.4233(16) 0.193(7) Uani 0.567(12) 1 d D U P C 1
H52A H -0.013900 0.970774 0.402038 0.290 Uiso 0.567(12) 1 calc R U P C 1
H52B H -0.002578 0.891170 0.485664 0.290 Uiso 0.567(12) 1 calc R U P C 1
H52C H -0.034748 0.866561 0.400658 0.290 Uiso 0.567(12) 1 calc R U P C 1
C28A C 0.8532(19) -0.2741(19) 0.756(2) 0.148(5) Uani 0.372(12) 1 d . U P B 2
H28D H 0.889805 -0.219636 0.740214 0.222 Uiso 0.372(12) 1 calc R U P B 2
H28E H 0.898237 -0.330922 0.748187 0.222 Uiso 0.372(12) 1 calc R U P B 2
H28F H 0.826674 -0.280064 0.815370 0.222 Uiso 0.372(12) 1 calc R U P B 2
C29A C 0.765(2) -0.2610(19) 0.6972(16) 0.092(3) Uani 0.372(12) 1 d . U P B 2
H29C H 0.716152 -0.304855 0.721923 0.110 Uiso 0.372(12) 1 calc R U P B 2
H29D H 0.790067 -0.272723 0.639756 0.110 Uiso 0.372(12) 1 calc R U P B 2
C51A C 0.0701(18) 0.8687(14) 0.4554(15) 0.143(5) Uani 0.433(12) 1 d D U P C 2
H51C H 0.072964 0.899601 0.504269 0.171 Uiso 0.433(12) 1 calc R U P C 2
H51D H 0.004763 0.845038 0.460262 0.171 Uiso 0.433(12) 1 calc R U P C 2
C52A C 0.083(3) 0.937(2) 0.3728(18) 0.193(7) Uani 0.433(12) 1 d D U P C 2
H52D H 0.080495 0.905347 0.325023 0.290 Uiso 0.433(12) 1 calc R U P C 2
H52E H 0.148183 0.959776 0.368873 0.290 Uiso 0.433(12) 1 calc R U P C 2
H52F H 0.030247 0.989887 0.370852 0.290 Uiso 0.433(12) 1 calc R U P C 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 Cl1 2.3426(14) . ?
Ru1 Cl2 2.3793(15) . ?
Ru1 Cl3 2.3318(14) . ?
Ru1 O1 2.092(3) . ?
Ru1 N4 2.058(4) . ?
Ru1 N6 2.017(4) . ?
O1 H1A 0.8771 . ?
O1 H1B 0.8774 . ?
N1 C8 1.344(8) . ?
N1 C11 1.334(7) . ?
N2 N3 1.374(6) . ?
N2 C6 1.352(7) . ?
N2 C11 1.389(7) . ?
N3 C13 1.335(6) . ?
N4 C13 1.359(6) . ?
N4 C18 1.332(6) . ?
N5 N6 1.390(5) . ?
N5 C18 1.401(7) . ?
N5 C20 1.386(6) . ?
N6 C22 1.308(6) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 C2 1.423(15) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C3 1.590(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.503(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.481(9) . ?
C6 C7 1.392(8) . ?
C7 C8 1.414(9) . ?
C8 C9 1.501(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C14 1.410(7) . ?
C13 C14 1.423(7) . ?
C14 C15 1.389(8) . ?
C15 C16 1.501(8) . ?
C15 C17 1.383(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.388(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.504(8) . ?
C20 C21 1.350(8) . ?
C21 C22 1.405(7) . ?
C21 C24 1.515(7) . ?
C22 C23 1.475(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.554(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.446(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.496(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Ru2 Cl4 2.3205(14) . ?
Ru2 Cl5 2.3641(14) . ?
Ru2 Cl6 2.3596(13) . ?
Ru2 O2 2.120(3) . ?
Ru2 N10 2.070(3) . ?
Ru2 N12 2.016(4) . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8504 . ?
N7 C33 1.339(6) . ?
N7 C37 1.329(5) . ?
N8 N9 1.373(5) . ?
N8 C35 1.362(5) . ?
N8 C37 1.382(6) . ?
N9 C41 1.337(5) . ?
N10 C41 1.363(5) . ?
N10 C42 1.337(5) . ?
N11 N12 1.386(5) . ?
N11 C42 1.405(5) . ?
N11 C45 1.377(5) . ?
N12 C47 1.326(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 C31 1.533(8) . ?
C30 C29 1.512(14) . ?
C30 C29A 1.59(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C34 1.507(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.506(7) . ?
C33 C34 1.415(7) . ?
C34 C35 1.384(6) . ?
C35 C36 1.486(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C40 1.413(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.496(6) . ?
C39 C40 1.402(6) . ?
C39 C43 1.382(6) . ?
C40 C41 1.400(6) . ?
C42 C43 1.398(6) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.499(7) . ?
C45 C46 1.364(6) . ?
C46 C47 1.408(7) . ?
C46 C49 1.516(7) . ?
C47 C48 1.485(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.451(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 C51 1.513(14) . ?
C50 C51A 1.472(15) . ?
O53 H53A 0.8502 . ?
O53 H53B 0.8497 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.54(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.403(16) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C28A C29A 1.54(4) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.476(18) . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 92.80(6) . . ?
Cl3 Ru1 Cl1 174.76(6) . . ?
Cl3 Ru1 Cl2 91.57(5) . . ?
O1 Ru1 Cl1 89.74(11) . . ?
O1 Ru1 Cl2 83.47(13) . . ?
O1 Ru1 Cl3 87.88(12) . . ?
N4 Ru1 Cl1 90.62(12) . . ?
N4 Ru1 Cl2 176.09(11) . . ?
N4 Ru1 Cl3 85.11(11) . . ?
N4 Ru1 O1 98.44(16) . . ?
N6 Ru1 Cl1 91.24(12) . . ?
N6 Ru1 Cl2 100.27(12) . . ?
N6 Ru1 Cl3 90.82(12) . . ?
N6 Ru1 O1 176.08(17) . . ?
N6 Ru1 N4 77.76(16) . . ?
Ru1 O1 H1A 111.0 . . ?
Ru1 O1 H1B 110.7 . . ?
H1A O1 H1B 102.9 . . ?
C11 N1 C8 117.1(6) . . ?
N3 N2 C11 113.4(4) . . ?
C6 N2 N3 124.4(5) . . ?
C6 N2 C11 122.2(5) . . ?
C13 N3 N2 102.8(4) . . ?
C13 N4 Ru1 127.2(3) . . ?
C18 N4 Ru1 116.1(3) . . ?
C18 N4 C13 115.8(4) . . ?
N6 N5 C18 117.1(4) . . ?
C20 N5 N6 108.1(4) . . ?
C20 N5 C18 134.0(4) . . ?
N5 N6 Ru1 113.3(3) . . ?
C22 N6 Ru1 139.1(4) . . ?
C22 N6 N5 107.6(4) . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C1 C2 H2C 108.3 . . ?
C1 C2 H2D 108.3 . . ?
C1 C2 C3 115.8(11) . . ?
H2C C2 H2D 107.4 . . ?
C3 C2 H2C 108.3 . . ?
C3 C2 H2D 108.3 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 C2 110.1(7) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C7 C4 C3 114.3(5) . . ?
C7 C4 H4A 108.7 . . ?
C7 C4 H4B 108.7 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 117.9(5) . . ?
N2 C6 C7 116.9(6) . . ?
C7 C6 C5 125.2(6) . . ?
C6 C7 C4 119.3(6) . . ?
C6 C7 C8 118.7(5) . . ?
C8 C7 C4 122.0(6) . . ?
N1 C8 C7 123.0(6) . . ?
N1 C8 C9 115.0(7) . . ?
C7 C8 C9 122.0(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C11 N2 122.0(5) . . ?
N1 C11 C14 132.1(6) . . ?
N2 C11 C14 105.9(5) . . ?
N3 C13 N4 123.2(5) . . ?
N3 C13 C14 114.6(5) . . ?
N4 C13 C14 122.3(4) . . ?
C11 C14 C13 103.3(5) . . ?
C15 C14 C11 136.4(6) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 122.4(6) . . ?
C17 C15 C14 116.4(5) . . ?
C17 C15 C16 121.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 119.9 . . ?
C15 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
N4 C18 N5 113.0(4) . . ?
N4 C18 C17 125.0(5) . . ?
C17 C18 N5 122.0(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N5 C20 C19 124.4(6) . . ?
C21 C20 N5 107.3(5) . . ?
C21 C20 C19 128.3(5) . . ?
C20 C21 C22 107.2(5) . . ?
C20 C21 C24 126.2(5) . . ?
C22 C21 C24 126.5(6) . . ?
N6 C22 C21 109.8(5) . . ?
N6 C22 C23 121.8(5) . . ?
C21 C22 C23 128.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.1 . . ?
C21 C24 H24B 109.1 . . ?
C21 C24 C25 112.4(6) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.6(9) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 C27 110.9(11) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl4 Ru2 Cl5 93.85(6) . . ?
Cl4 Ru2 Cl6 174.48(5) . . ?
Cl6 Ru2 Cl5 90.79(6) . . ?
O2 Ru2 Cl4 87.75(12) . . ?
O2 Ru2 Cl5 84.72(10) . . ?
O2 Ru2 Cl6 89.71(12) . . ?
N10 Ru2 Cl4 89.21(10) . . ?
N10 Ru2 Cl5 176.64(10) . . ?
N10 Ru2 Cl6 86.23(10) . . ?
N10 Ru2 O2 96.80(13) . . ?
N12 Ru2 Cl4 90.14(12) . . ?
N12 Ru2 Cl5 101.50(10) . . ?
N12 Ru2 Cl6 91.86(12) . . ?
N12 Ru2 O2 173.56(14) . . ?
N12 Ru2 N10 77.07(13) . . ?
Ru2 O2 H2A 109.2 . . ?
Ru2 O2 H2B 109.3 . . ?
H2A O2 H2B 104.5 . . ?
C37 N7 C33 117.0(4) . . ?
N9 N8 C37 113.4(3) . . ?
C35 N8 N9 124.4(4) . . ?
C35 N8 C37 122.2(4) . . ?
C41 N9 N8 102.8(3) . . ?
C41 N10 Ru2 126.8(3) . . ?
C42 N10 Ru2 116.8(2) . . ?
C42 N10 C41 116.3(3) . . ?
N12 N11 C42 116.1(3) . . ?
C45 N11 N12 109.7(3) . . ?
C45 N11 C42 132.6(4) . . ?
N11 N12 Ru2 115.0(2) . . ?
C47 N12 Ru2 138.2(3) . . ?
C47 N12 N11 106.8(4) . . ?
H30A C30 H30B 107.0 . . ?
H30C C30 H30D 109.1 . . ?
C31 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C31 C30 H30C 111.1 . . ?
C31 C30 H30D 111.1 . . ?
C31 C30 C29A 103.2(11) . . ?
C29 C30 H30A 107.6 . . ?
C29 C30 H30B 107.6 . . ?
C29 C30 C31 119.0(8) . . ?
C29A C30 H30C 111.1 . . ?
C29A C30 H30D 111.1 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C34 C31 C30 111.3(4) . . ?
C34 C31 H31A 109.4 . . ?
C34 C31 H31B 109.4 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N7 C33 C32 114.7(5) . . ?
N7 C33 C34 122.9(4) . . ?
C34 C33 C32 122.4(4) . . ?
C33 C34 C31 119.8(4) . . ?
C35 C34 C31 120.9(5) . . ?
C35 C34 C33 119.2(4) . . ?
N8 C35 C34 116.2(4) . . ?
N8 C35 C36 117.5(4) . . ?
C34 C35 C36 126.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 N8 122.4(4) . . ?
N7 C37 C40 132.3(4) . . ?
N8 C37 C40 105.3(3) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C40 C39 C38 122.0(4) . . ?
C43 C39 C38 122.0(4) . . ?
C43 C39 C40 116.0(4) . . ?
C39 C40 C37 135.0(4) . . ?
C41 C40 C37 104.1(4) . . ?
C41 C40 C39 120.9(4) . . ?
N9 C41 N10 123.3(4) . . ?
N9 C41 C40 114.4(3) . . ?
N10 C41 C40 122.2(4) . . ?
N10 C42 N11 113.4(3) . . ?
N10 C42 C43 124.2(3) . . ?
C43 C42 N11 122.4(4) . . ?
C39 C43 C42 120.2(4) . . ?
C39 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
N11 C45 C44 125.4(4) . . ?
C46 C45 N11 106.6(4) . . ?
C46 C45 C44 127.9(4) . . ?
C45 C46 C47 107.3(4) . . ?
C45 C46 C49 127.4(5) . . ?
C47 C46 C49 125.3(5) . . ?
N12 C47 C46 109.6(4) . . ?
N12 C47 C48 122.8(5) . . ?
C46 C47 C48 127.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 108.7 . . ?
C46 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C46 114.3(6) . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C49 C50 H50C 107.0 . . ?
C49 C50 H50D 107.0 . . ?
C49 C50 C51 110.3(11) . . ?
C49 C50 C51A 121.1(14) . . ?
H50A C50 H50B 108.1 . . ?
H50C C50 H50D 106.8 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C51A C50 H50C 107.0 . . ?
C51A C50 H50D 107.0 . . ?
H53A O53 H53B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C30 C29 C28 105.0(11) . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
C28 C29 H29A 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 C50 110.3(16) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C29A C28A H28D 109.5 . . ?
C29A C28A H28E 109.5 . . ?
C29A C28A H28F 109.5 . . ?
C30 C29A H29C 110.6 . . ?
C30 C29A H29D 110.6 . . ?
C28A C29A C30 105.9(19) . . ?
C28A C29A H29C 110.6 . . ?
C28A C29A H29D 110.6 . . ?
H29C C29A H29D 108.7 . . ?
C50 C51A H51C 110.3 . . ?
C50 C51A H51D 110.3 . . ?
C50 C51A C52A 106.9(19) . . ?
H51C C51A H51D 108.6 . . ?
C52A C51A H51C 110.3 . . ?
C52A C51A H51D 110.3 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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 N4 C13 N3 15.8(7) . . . . ?
Ru1 N4 C13 C14 -165.1(4) . . . . ?
Ru1 N4 C18 N5 -14.1(5) . . . . ?
Ru1 N4 C18 C17 165.9(4) . . . . ?
Ru1 N6 C22 C21 179.2(4) . . . . ?
Ru1 N6 C22 C23 -2.6(9) . . . . ?
N1 C11 C14 C13 -179.9(6) . . . . ?
N1 C11 C14 C15 0.9(11) . . . . ?
N2 N3 C13 N4 178.6(4) . . . . ?
N2 N3 C13 C14 -0.7(5) . . . . ?
N2 C6 C7 C4 -179.1(5) . . . . ?
N2 C6 C7 C8 -0.3(8) . . . . ?
N2 C11 C14 C13 1.4(5) . . . . ?
N2 C11 C14 C15 -177.8(6) . . . . ?
N3 N2 C6 C5 0.5(8) . . . . ?
N3 N2 C6 C7 -179.9(5) . . . . ?
N3 N2 C11 N1 179.2(5) . . . . ?
N3 N2 C11 C14 -2.0(6) . . . . ?
N3 C13 C14 C11 -0.5(6) . . . . ?
N3 C13 C14 C15 178.8(5) . . . . ?
N4 C13 C14 C11 -179.7(4) . . . . ?
N4 C13 C14 C15 -0.4(8) . . . . ?
N5 N6 C22 C21 -0.8(6) . . . . ?
N5 N6 C22 C23 177.5(6) . . . . ?
N5 C20 C21 C22 0.4(7) . . . . ?
N5 C20 C21 C24 -178.5(6) . . . . ?
N6 N5 C18 N4 3.1(6) . . . . ?
N6 N5 C18 C17 -176.9(5) . . . . ?
N6 N5 C20 C19 179.3(6) . . . . ?
N6 N5 C20 C21 -0.8(6) . . . . ?
C1 C2 C3 C4 -172.4(10) . . . . ?
C2 C3 C4 C7 166.6(7) . . . . ?
C3 C4 C7 C6 -84.5(8) . . . . ?
C3 C4 C7 C8 96.8(8) . . . . ?
C4 C7 C8 N1 178.3(5) . . . . ?
C4 C7 C8 C9 -0.6(9) . . . . ?
C5 C6 C7 C4 0.4(9) . . . . ?
C5 C6 C7 C8 179.2(6) . . . . ?
C6 N2 N3 C13 -176.9(5) . . . . ?
C6 N2 C11 N1 -2.2(8) . . . . ?
C6 N2 C11 C14 176.6(5) . . . . ?
C6 C7 C8 N1 -0.4(9) . . . . ?
C6 C7 C8 C9 -179.3(6) . . . . ?
C8 N1 C11 N2 1.4(8) . . . . ?
C8 N1 C11 C14 -177.1(6) . . . . ?
C11 N1 C8 C7 -0.1(8) . . . . ?
C11 N1 C8 C9 178.9(5) . . . . ?
C11 N2 N3 C13 1.6(5) . . . . ?
C11 N2 C6 C5 -178.0(5) . . . . ?
C11 N2 C6 C7 1.6(7) . . . . ?
C11 C14 C15 C16 -4.1(10) . . . . ?
C11 C14 C15 C17 176.6(6) . . . . ?
C13 N4 C18 N5 176.0(4) . . . . ?
C13 N4 C18 C17 -3.9(7) . . . . ?
C13 C14 C15 C16 176.8(6) . . . . ?
C13 C14 C15 C17 -2.5(8) . . . . ?
C14 C15 C17 C18 2.2(8) . . . . ?
C15 C17 C18 N4 1.1(9) . . . . ?
C15 C17 C18 N5 -178.8(5) . . . . ?
C16 C15 C17 C18 -177.1(6) . . . . ?
C18 N4 C13 N3 -175.7(5) . . . . ?
C18 N4 C13 C14 3.5(7) . . . . ?
C18 N5 N6 Ru1 9.3(5) . . . . ?
C18 N5 N6 C22 -170.7(5) . . . . ?
C18 N5 C20 C19 -11.0(10) . . . . ?
C18 N5 C20 C21 168.9(5) . . . . ?
C19 C20 C21 C22 -179.7(7) . . . . ?
C19 C20 C21 C24 1.4(11) . . . . ?
C20 N5 N6 Ru1 -179.0(3) . . . . ?
C20 N5 N6 C22 1.0(6) . . . . ?
C20 N5 C18 N4 -165.9(5) . . . . ?
C20 N5 C18 C17 14.0(9) . . . . ?
C20 C21 C22 N6 0.3(7) . . . . ?
C20 C21 C22 C23 -177.8(7) . . . . ?
C20 C21 C24 C25 -82.9(9) . . . . ?
C21 C24 C25 C26 -62.9(12) . . . . ?
C22 C21 C24 C25 98.5(9) . . . . ?
C24 C21 C22 N6 179.1(6) . . . . ?
C24 C21 C22 C23 1.0(11) . . . . ?
C24 C25 C26 C27 -172.0(9) . . . . ?
Ru2 N10 C41 N9 5.6(6) . . . . ?
Ru2 N10 C41 C40 -176.2(3) . . . . ?
Ru2 N10 C42 N11 -7.0(5) . . . . ?
Ru2 N10 C42 C43 173.7(3) . . . . ?
Ru2 N12 C47 C46 -177.3(4) . . . . ?
Ru2 N12 C47 C48 1.5(9) . . . . ?
N7 C33 C34 C31 -176.8(5) . . . . ?
N7 C33 C34 C35 0.1(7) . . . . ?
N7 C37 C40 C39 -3.0(9) . . . . ?
N7 C37 C40 C41 176.9(5) . . . . ?
N8 N9 C41 N10 177.1(4) . . . . ?
N8 N9 C41 C40 -1.2(5) . . . . ?
N8 C37 C40 C39 179.6(5) . . . . ?
N8 C37 C40 C41 -0.5(4) . . . . ?
N9 N8 C35 C34 178.3(4) . . . . ?
N9 N8 C35 C36 -2.2(6) . . . . ?
N9 N8 C37 N7 -178.0(4) . . . . ?
N9 N8 C37 C40 -0.3(5) . . . . ?
N10 C42 C43 C39 3.1(7) . . . . ?
N11 N12 C47 C46 -0.6(6) . . . . ?
N11 N12 C47 C48 178.1(6) . . . . ?
N11 C42 C43 C39 -176.2(4) . . . . ?
N11 C45 C46 C47 1.7(6) . . . . ?
N11 C45 C46 C49 180.0(6) . . . . ?
N12 N11 C42 N10 -3.1(5) . . . . ?
N12 N11 C42 C43 176.2(4) . . . . ?
N12 N11 C45 C44 176.4(5) . . . . ?
N12 N11 C45 C46 -2.2(5) . . . . ?
C30 C31 C34 C33 85.9(7) . . . . ?
C30 C31 C34 C35 -90.9(6) . . . . ?
C31 C30 C29 C28 83.5(14) . . . . ?
C31 C30 C29A C28A 176.0(17) . . . . ?
C31 C34 C35 N8 177.8(4) . . . . ?
C31 C34 C35 C36 -1.6(8) . . . . ?
C32 C33 C34 C31 3.9(7) . . . . ?
C32 C33 C34 C35 -179.2(5) . . . . ?
C33 N7 C37 N8 -1.2(6) . . . . ?
C33 N7 C37 C40 -178.3(5) . . . . ?
C33 C34 C35 N8 1.0(6) . . . . ?
C33 C34 C35 C36 -178.4(5) . . . . ?
C35 N8 N9 C41 -179.6(4) . . . . ?
C35 N8 C37 N7 2.5(6) . . . . ?
C35 N8 C37 C40 -179.8(4) . . . . ?
C37 N7 C33 C32 179.4(4) . . . . ?
C37 N7 C33 C34 0.0(7) . . . . ?
C37 N8 N9 C41 0.9(5) . . . . ?
C37 N8 C35 C34 -2.2(6) . . . . ?
C37 N8 C35 C36 177.2(4) . . . . ?
C37 C40 C41 N9 1.1(5) . . . . ?
C37 C40 C41 N10 -177.3(4) . . . . ?
C38 C39 C40 C37 -2.3(8) . . . . ?
C38 C39 C40 C41 177.8(4) . . . . ?
C38 C39 C43 C42 179.5(4) . . . . ?
C39 C40 C41 N9 -178.9(4) . . . . ?
C39 C40 C41 N10 2.7(7) . . . . ?
C40 C39 C43 C42 -0.3(6) . . . . ?
C41 N10 C42 N11 176.5(3) . . . . ?
C41 N10 C42 C43 -2.9(6) . . . . ?
C42 N10 C41 N9 -178.2(4) . . . . ?
C42 N10 C41 C40 0.0(6) . . . . ?
C42 N11 N12 Ru2 11.9(5) . . . . ?
C42 N11 N12 C47 -165.6(4) . . . . ?
C42 N11 C45 C44 -19.1(8) . . . . ?
C42 N11 C45 C46 162.4(5) . . . . ?
C43 C39 C40 C37 177.5(5) . . . . ?
C43 C39 C40 C41 -2.4(6) . . . . ?
C44 C45 C46 C47 -176.8(5) . . . . ?
C44 C45 C46 C49 1.4(10) . . . . ?
C45 N11 N12 Ru2 179.3(3) . . . . ?
C45 N11 N12 C47 1.7(5) . . . . ?
C45 N11 C42 N10 -166.9(4) . . . . ?
C45 N11 C42 C43 12.5(7) . . . . ?
C45 C46 C47 N12 -0.7(7) . . . . ?
C45 C46 C47 C48 -179.4(6) . . . . ?
C45 C46 C49 C50 -92.9(9) . . . . ?
C46 C49 C50 C51 169.9(9) . . . . ?
C46 C49 C50 C51A -147.7(12) . . . . ?
C47 C46 C49 C50 85.1(9) . . . . ?
C49 C46 C47 N12 -179.0(5) . . . . ?
C49 C46 C47 C48 2.3(10) . . . . ?
C49 C50 C51 C52 91.2(19) . . . . ?
C49 C50 C51A C52A -90(2) . . . . ?
C29 C30 C31 C34 -176.4(8) . . . . ?
C29A C30 C31 C34 -159.3(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.708
