#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:40:04 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/18/7131888.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131888
loop_
_publ_author_name
'Ayson, Patricia Rose H.'
'Brown, Seth N.'
_publ_section_title
;
 Slip to π Ru: structural distortions due to metal-iminoxolene
 π bonding.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9618
_journal_page_last               9621
_journal_paper_doi               10.1039/d3cc02943c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_weight         931.10
_chemical_name_common            cis-(Diso)2RuCl2
_chemical_name_systematic
cis-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)ruthenium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6706(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8219(8)
_cell_length_b                   12.0482(5)
_cell_length_c                   22.0868(10)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.23
_cell_volume                     5003.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7373
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_recrystallization_method
'Crystals were formed by vapor diffusion of acetonitrile intoa solution of the compound dissolved in benzene.'
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   0.7373
_exptl_transmission_factor_min   0.6830
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         12376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0151P)²+4.0754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10496
_reflns_number_total             12376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           diso2rucl2
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131888
_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. 
;
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
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'
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
Ru Ru 0.25289(2) 0.57201(2) 1.03322(2) 0.01128(4) Uani 1 1 d . . . . .
Cl1 Cl 0.34390(2) 0.64984(4) 1.09395(2) 0.01815(9) Uani 1 1 d . . . . .
Cl2 Cl 0.17043(2) 0.69504(4) 1.07038(2) 0.01934(9) Uani 1 1 d . . . . .
O1 O 0.17749(7) 0.47979(10) 0.98811(6) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.32303(7) 0.47998(10) 0.98749(6) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.23520(7) 0.45035(12) 1.09347(6) 0.0128(3) Uani 1 1 d . . . . .
N2 N 0.26961(7) 0.66927(12) 0.96101(6) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.16338(9) 0.38551(14) 1.01216(8) 0.0146(3) Uani 1 1 d . . . . .
C12 C 0.19401(9) 0.36657(14) 1.07247(8) 0.0139(3) Uani 1 1 d . . . . .
C13 C 0.18158(10) 0.26504(15) 1.10294(8) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.14241(9) 0.18362(15) 1.07427(9) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.11268(9) 0.20504(15) 1.01411(9) 0.0176(4) Uani 1 1 d . . . . .
C16 C 0.12061(9) 0.30141(15) 0.98217(8) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.08610(10) 0.32232(15) 0.91904(9) 0.0199(4) Uani 1 1 d . . . . .
C18 C 0.13492(10) 0.06945(15) 1.10431(9) 0.0216(4) Uani 1 1 d . . . . .
C21 C 0.33681(9) 0.51571(14) 0.93458(8) 0.0138(3) Uani 1 1 d . . . . .
C22 C 0.30849(9) 0.62375(14) 0.91823(8) 0.0132(3) Uani 1 1 d . . . . .
C23 C 0.32072(9) 0.67033(16) 0.86037(8) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.35643(9) 0.61059(15) 0.81907(8) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.38361(9) 0.50318(16) 0.83640(8) 0.0176(4) Uani 1 1 d . . . . .
C26 C 0.37646(9) 0.45390(14) 0.89170(8) 0.0153(3) Uani 1 1 d . . . . .
C27 C 0.40834(10) 0.34084(15) 0.90875(9) 0.0196(4) Uani 1 1 d . . . . .
C28 C 0.36377(10) 0.65816(17) 0.75517(8) 0.0213(4) Uani 1 1 d . . . . .
C31 C 0.26209(9) 0.44266(14) 1.15597(8) 0.0155(3) Uani 1 1 d . . . . .
C32 C 0.33113(10) 0.40387(15) 1.16899(8) 0.0181(4) Uani 1 1 d . . . . .
C33 C 0.35478(11) 0.39965(18) 1.22972(9) 0.0250(4) Uani 1 1 d . . . . .
C34 C 0.31186(12) 0.43284(19) 1.27554(9) 0.0291(5) Uani 1 1 d . . . . .
C35 C 0.24355(11) 0.46907(18) 1.26131(9) 0.0261(4) Uani 1 1 d . . . . .
C36 C 0.21635(10) 0.47428(15) 1.20154(8) 0.0186(4) Uani 1 1 d . . . . .
C37 C 0.37851(10) 0.36194(16) 1.11997(9) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.13920(10) 0.50835(17) 1.18939(9) 0.0213(4) Uani 1 1 d . . . . .
C41 C 0.24471(9) 0.78165(14) 0.94865(8) 0.0142(3) Uani 1 1 d . . . . .
C42 C 0.17507(9) 0.79896(15) 0.92498(8) 0.0158(3) Uani 1 1 d . . . . .
C43 C 0.15491(10) 0.90762(16) 0.91076(9) 0.0204(4) Uani 1 1 d . . . . .
C44 C 0.20153(11) 0.99540(16) 0.92006(9) 0.0208(4) Uani 1 1 d . . . . .
C45 C 0.26960(11) 0.97590(15) 0.94372(9) 0.0205(4) Uani 1 1 d . . . . .
C46 C 0.29332(9) 0.86908(15) 0.95826(8) 0.0163(3) Uani 1 1 d . . . . .
C47 C 0.12370(9) 0.70348(15) 0.91225(8) 0.0180(4) Uani 1 1 d . . . . .
C48 C 0.36964(10) 0.85337(15) 0.98301(9) 0.0185(4) Uani 1 1 d . . . . .
C171 C 0.14360(12) 0.3459(2) 0.87351(9) 0.0267(4) Uani 1 1 d . . . . .
C172 C 0.04274(12) 0.22214(18) 0.89612(10) 0.0277(4) Uani 1 1 d . . . . .
C173 C 0.03478(11) 0.42067(18) 0.92274(10) 0.0245(4) Uani 1 1 d . . . . .
C181 C 0.20670(13) 0.01089(19) 1.10319(12) 0.0317(5) Uani 1 1 d . . . . .
C182 C 0.08046(13) -0.00480(19) 1.07007(13) 0.0345(5) Uani 1 1 d . . . . .
C183 C 0.11249(17) 0.0828(2) 1.16935(11) 0.0402(6) Uani 1 1 d . . . . .
C271 C 0.34933(12) 0.26042(18) 0.92607(12) 0.0303(5) Uani 1 1 d . . . . .
C272 C 0.44682(12) 0.28936(18) 0.85588(11) 0.0276(4) Uani 1 1 d . . . . .
C273 C 0.46237(11) 0.35471(18) 0.96252(10) 0.0254(4) Uani 1 1 d . . . . .
C281 C 0.28869(12) 0.6690(3) 0.72544(10) 0.0359(6) Uani 1 1 d . . . . .
C282 C 0.39797(13) 0.77357(19) 0.75878(10) 0.0281(4) Uani 1 1 d . . . . .
C283 C 0.40846(14) 0.5845(2) 0.71554(10) 0.0336(5) Uani 1 1 d . . . . .
C371 C 0.37469(14) 0.2358(2) 1.11465(14) 0.0388(6) Uani 1 1 d . . . . .
C372 C 0.45535(11) 0.3989(2) 1.13060(11) 0.0273(4) Uani 1 1 d . . . . .
C381 C 0.12345(13) 0.62035(19) 1.21801(10) 0.0297(5) Uani 1 1 d . . . . .
C382 C 0.08889(12) 0.4196(2) 1.21345(11) 0.0316(5) Uani 1 1 d . . . . .
C471 C 0.12465(14) 0.6660(2) 0.84630(10) 0.0323(5) Uani 1 1 d . . . . .
C472 C 0.04822(11) 0.7324(2) 0.92928(13) 0.0332(5) Uani 1 1 d . . . . .
C481 C 0.42296(11) 0.8871(2) 0.93588(11) 0.0276(4) Uani 1 1 d . . . . .
C482 C 0.38334(12) 0.91955(18) 1.04148(10) 0.0259(4) Uani 1 1 d . . . . .
H13 H 0.2018(10) 0.2546(16) 1.1432(9) 0.013(5) Uiso 1 1 d . . . . .
H15 H 0.0852(12) 0.147(2) 0.9959(10) 0.031(6) Uiso 1 1 d . . . . .
H23 H 0.2996(11) 0.7392(19) 0.8499(10) 0.022(6) Uiso 1 1 d . . . . .
H25 H 0.4077(10) 0.4624(17) 0.8078(9) 0.014(5) Uiso 1 1 d . . . . .
H33 H 0.4004(12) 0.3750(19) 1.2387(10) 0.027(6) Uiso 1 1 d . . . . .
H34 H 0.3290(12) 0.431(2) 1.3161(11) 0.033(6) Uiso 1 1 d . . . . .
H35 H 0.2140(12) 0.4902(19) 1.2928(10) 0.026(6) Uiso 1 1 d . . . . .
H37 H 0.3622(11) 0.3894(17) 1.0822(10) 0.017(5) Uiso 1 1 d . . . . .
H38 H 0.1295(11) 0.5151(17) 1.1466(10) 0.018(5) Uiso 1 1 d . . . . .
H43 H 0.1079(12) 0.9214(18) 0.8932(10) 0.023(6) Uiso 1 1 d . . . . .
H44 H 0.1867(11) 1.0696(19) 0.9101(10) 0.025(6) Uiso 1 1 d . . . . .
H45 H 0.3010(12) 1.036(2) 0.9494(10) 0.030(6) Uiso 1 1 d . . . . .
H47 H 0.1391(10) 0.6416(17) 0.9370(9) 0.013(5) Uiso 1 1 d . . . . .
H48 H 0.3766(10) 0.7747(17) 0.9925(9) 0.016(5) Uiso 1 1 d . . . . .
H17A H 0.1742(12) 0.282(2) 0.8690(10) 0.030(6) Uiso 1 1 d . . . . .
H17B H 0.1207(13) 0.358(2) 0.8340(11) 0.035(7) Uiso 1 1 d . . . . .
H17C H 0.1732(13) 0.408(2) 0.8843(11) 0.034(7) Uiso 1 1 d . . . . .
H17D H 0.0711(12) 0.154(2) 0.8923(10) 0.028(6) Uiso 1 1 d . . . . .
H17E H 0.0041(13) 0.205(2) 0.9232(11) 0.033(6) Uiso 1 1 d . . . . .
H17F H 0.0212(13) 0.238(2) 0.8557(12) 0.036(7) Uiso 1 1 d . . . . .
H17G H -0.0039(12) 0.4054(19) 0.9484(10) 0.027(6) Uiso 1 1 d . . . . .
H17H H 0.0583(12) 0.4867(19) 0.9381(10) 0.026(6) Uiso 1 1 d . . . . .
H17I H 0.0137(12) 0.4382(18) 0.8828(11) 0.026(6) Uiso 1 1 d . . . . .
H18A H 0.2204(14) 0.006(2) 1.0634(13) 0.048(8) Uiso 1 1 d . . . . .
H18B H 0.2441(14) 0.050(2) 1.1282(12) 0.044(7) Uiso 1 1 d . . . . .
H18C H 0.2028(13) -0.067(2) 1.1180(11) 0.036(7) Uiso 1 1 d . . . . .
H18D H 0.0771(14) -0.072(2) 1.0939(13) 0.053(8) Uiso 1 1 d . . . . .
H18E H 0.0961(14) -0.025(2) 1.0279(13) 0.047(8) Uiso 1 1 d . . . . .
H18F H 0.0323(13) 0.030(2) 1.0702(11) 0.035(7) Uiso 1 1 d . . . . .
H18G H 0.0637(17) 0.122(3) 1.1719(14) 0.067(10) Uiso 1 1 d . . . . .
H18H H 0.1092(14) 0.009(2) 1.1876(12) 0.051(8) Uiso 1 1 d . . . . .
H18I H 0.1520(13) 0.117(2) 1.1943(11) 0.033(7) Uiso 1 1 d . . . . .
H27A H 0.3165(13) 0.247(2) 0.8930(11) 0.030(6) Uiso 1 1 d . . . . .
H27B H 0.3708(13) 0.192(2) 0.9359(11) 0.033(6) Uiso 1 1 d . . . . .
H27C H 0.3229(12) 0.2833(18) 0.9609(10) 0.026(6) Uiso 1 1 d . . . . .
H27D H 0.4670(12) 0.218(2) 0.8685(10) 0.025(6) Uiso 1 1 d . . . . .
H27E H 0.4147(13) 0.279(2) 0.8206(11) 0.035(7) Uiso 1 1 d . . . . .
H27F H 0.4886(12) 0.3333(19) 0.8448(10) 0.028(6) Uiso 1 1 d . . . . .
H27G H 0.4805(13) 0.283(2) 0.9756(11) 0.038(7) Uiso 1 1 d . . . . .
H27H H 0.4411(12) 0.386(2) 0.9965(11) 0.032(6) Uiso 1 1 d . . . . .
H27I H 0.5027(12) 0.3971(19) 0.9527(10) 0.029(6) Uiso 1 1 d . . . . .
H28A H 0.2652(15) 0.597(2) 0.7254(13) 0.052(8) Uiso 1 1 d . . . . .
H28B H 0.2582(15) 0.719(2) 0.7487(13) 0.052(8) Uiso 1 1 d . . . . .
H28C H 0.2903(12) 0.697(2) 0.6860(12) 0.034(7) Uiso 1 1 d . . . . .
H28D H 0.4464(15) 0.770(2) 0.7761(12) 0.044(7) Uiso 1 1 d . . . . .
H28E H 0.3702(14) 0.826(2) 0.7830(12) 0.042(7) Uiso 1 1 d . . . . .
H28F H 0.4001(12) 0.8047(19) 0.7189(11) 0.031(6) Uiso 1 1 d . . . . .
H28G H 0.4583(15) 0.571(2) 0.7335(12) 0.047(8) Uiso 1 1 d . . . . .
H28H H 0.3863(13) 0.512(2) 0.7086(11) 0.037(7) Uiso 1 1 d . . . . .
H28I H 0.4112(13) 0.617(2) 0.6772(12) 0.036(7) Uiso 1 1 d . . . . .
H37A H 0.3278(15) 0.207(2) 1.1037(12) 0.046(8) Uiso 1 1 d . . . . .
H37B H 0.3888(14) 0.204(2) 1.1522(13) 0.045(8) Uiso 1 1 d . . . . .
H37C H 0.4065(13) 0.209(2) 1.0834(11) 0.035(7) Uiso 1 1 d . . . . .
H37D H 0.4754(14) 0.362(2) 1.1676(13) 0.046(8) Uiso 1 1 d . . . . .
H37E H 0.4600(13) 0.475(2) 1.1374(11) 0.036(7) Uiso 1 1 d . . . . .
H37F H 0.4843(13) 0.377(2) 1.0973(11) 0.035(7) Uiso 1 1 d . . . . .
H38A H 0.1552(13) 0.678(2) 1.2034(12) 0.040(7) Uiso 1 1 d . . . . .
H38B H 0.0734(14) 0.642(2) 1.2097(12) 0.043(7) Uiso 1 1 d . . . . .
H38C H 0.1311(13) 0.617(2) 1.2610(12) 0.035(7) Uiso 1 1 d . . . . .
H38D H 0.0958(13) 0.349(2) 1.1939(11) 0.039(7) Uiso 1 1 d . . . . .
H38E H 0.0386(14) 0.439(2) 1.2056(12) 0.044(7) Uiso 1 1 d . . . . .
H38F H 0.0958(13) 0.410(2) 1.2572(12) 0.040(7) Uiso 1 1 d . . . . .
H47A H 0.1713(15) 0.644(2) 0.8359(12) 0.048(8) Uiso 1 1 d . . . . .
H47B H 0.0940(13) 0.602(2) 0.8394(11) 0.033(6) Uiso 1 1 d . . . . .
H47C H 0.1094(13) 0.724(2) 0.8203(12) 0.039(7) Uiso 1 1 d . . . . .
H47D H 0.0467(14) 0.760(2) 0.9713(13) 0.052(8) Uiso 1 1 d . . . . .
H47E H 0.0288(14) 0.787(2) 0.9023(12) 0.046(8) Uiso 1 1 d . . . . .
H47F H 0.0167(12) 0.669(2) 0.9237(10) 0.028(6) Uiso 1 1 d . . . . .
H48A H 0.4177(12) 0.964(2) 0.9235(11) 0.031(6) Uiso 1 1 d . . . . .
H48B H 0.4172(12) 0.845(2) 0.8996(11) 0.030(6) Uiso 1 1 d . . . . .
H48C H 0.4722(13) 0.879(2) 0.9523(11) 0.034(6) Uiso 1 1 d . . . . .
H48D H 0.3780(13) 0.998(2) 1.0331(11) 0.036(7) Uiso 1 1 d . . . . .
H48E H 0.4299(13) 0.905(2) 1.0576(11) 0.033(7) Uiso 1 1 d . . . . .
H48F H 0.3501(12) 0.9001(19) 1.0733(11) 0.028(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ru N1 168.76(6) . . ?
N2 Ru O1 93.51(5) . . ?
N1 Ru O1 78.04(5) . . ?
N2 Ru O2 78.15(5) . . ?
N1 Ru O2 93.58(5) . . ?
O1 Ru O2 84.99(5) . . ?
N2 Ru Cl2 92.30(4) . . ?
N1 Ru Cl2 95.57(4) . . ?
O1 Ru Cl2 93.40(4) . . ?
O2 Ru Cl2 170.18(4) . . ?
N2 Ru Cl1 94.83(4) . . ?
N1 Ru Cl1 93.00(4) . . ?
O1 Ru Cl1 170.17(4) . . ?
O2 Ru Cl1 91.64(4) . . ?
Cl2 Ru Cl1 91.449(17) . . ?
C11 O1 Ru 115.73(11) . . ?
C21 O2 Ru 115.71(11) . . ?
C12 N1 C31 116.81(14) . . ?
C12 N1 Ru 115.39(11) . . ?
C31 N1 Ru 127.80(11) . . ?
C22 N2 C41 115.52(14) . . ?
C22 N2 Ru 115.52(11) . . ?
C41 N2 Ru 128.96(11) . . ?
O1 C11 C16 123.66(16) . . ?
O1 C11 C12 116.03(15) . . ?
C16 C11 C12 120.31(16) . . ?
N1 C12 C13 126.09(16) . . ?
N1 C12 C11 113.52(15) . . ?
C13 C12 C11 120.34(16) . . ?
C14 C13 C12 119.76(17) . . ?
C14 C13 H13 121.2(12) . . ?
C12 C13 H13 119.0(12) . . ?
C13 C14 C15 118.51(16) . . ?
C13 C14 C18 120.10(17) . . ?
C15 C14 C18 121.26(16) . . ?
C16 C15 C14 125.41(17) . . ?
C16 C15 H15 118.6(14) . . ?
C14 C15 H15 116.0(14) . . ?
C15 C16 C11 115.62(16) . . ?
C15 C16 C17 123.80(16) . . ?
C11 C16 C17 120.57(16) . . ?
C172 C17 C16 111.63(16) . . ?
C172 C17 C173 107.44(16) . . ?
C16 C17 C173 108.68(16) . . ?
C172 C17 C171 108.08(17) . . ?
C16 C17 C171 110.14(15) . . ?
C173 C17 C171 110.86(17) . . ?
C183 C18 C181 110.4(2) . . ?
C183 C18 C182 108.57(19) . . ?
C181 C18 C182 107.12(18) . . ?
C183 C18 C14 110.32(17) . . ?
C181 C18 C14 107.93(16) . . ?
C182 C18 C14 112.46(17) . . ?
O2 C21 C26 123.94(16) . . ?
O2 C21 C22 116.20(15) . . ?
C26 C21 C22 119.84(15) . . ?
N2 C22 C23 126.03(16) . . ?
N2 C22 C21 113.56(15) . . ?
C23 C22 C21 120.37(15) . . ?
C24 C23 C22 119.84(17) . . ?
C24 C23 H23 121.0(13) . . ?
C22 C23 H23 118.9(13) . . ?
C23 C24 C25 118.53(16) . . ?
C23 C24 C28 119.09(17) . . ?
C25 C24 C28 122.34(16) . . ?
C26 C25 C24 125.40(16) . . ?
C26 C25 H25 116.5(12) . . ?
C24 C25 H25 118.1(12) . . ?
C25 C26 C21 115.94(16) . . ?
C25 C26 C27 123.51(16) . . ?
C21 C26 C27 120.55(16) . . ?
C26 C27 C272 111.51(16) . . ?
C26 C27 C271 110.09(16) . . ?
C272 C27 C271 107.89(17) . . ?
C26 C27 C273 109.37(15) . . ?
C272 C27 C273 108.27(17) . . ?
C271 C27 C273 109.66(18) . . ?
C283 C28 C282 108.40(18) . . ?
C283 C28 C24 112.69(17) . . ?
C282 C28 C24 110.26(16) . . ?
C283 C28 C281 108.97(19) . . ?
C282 C28 C281 108.74(19) . . ?
C24 C28 C281 107.72(16) . . ?
C32 C31 C36 122.48(16) . . ?
C32 C31 N1 119.78(16) . . ?
C36 C31 N1 117.73(15) . . ?
C33 C32 C31 117.52(18) . . ?
C33 C32 C37 120.07(17) . . ?
C31 C32 C37 122.34(16) . . ?
C34 C33 C32 121.47(19) . . ?
C34 C33 H33 120.4(14) . . ?
C32 C33 H33 118.1(14) . . ?
C35 C34 C33 119.64(19) . . ?
C35 C34 H34 119.9(15) . . ?
C33 C34 H34 120.4(15) . . ?
C34 C35 C36 121.78(19) . . ?
C34 C35 H35 119.5(14) . . ?
C36 C35 H35 118.8(14) . . ?
C35 C36 C31 117.07(18) . . ?
C35 C36 C38 118.97(17) . . ?
C31 C36 C38 123.90(16) . . ?
C32 C37 C372 112.19(17) . . ?
C32 C37 C371 111.01(17) . . ?
C372 C37 C371 110.17(18) . . ?
C32 C37 H37 109.8(13) . . ?
C372 C37 H37 107.7(13) . . ?
C371 C37 H37 105.7(13) . . ?
C36 C38 C381 111.60(17) . . ?
C36 C38 C382 110.44(17) . . ?
C381 C38 C382 109.70(18) . . ?
C36 C38 H38 109.5(12) . . ?
C381 C38 H38 107.6(13) . . ?
C382 C38 H38 107.9(13) . . ?
C42 C41 C46 122.35(16) . . ?
C42 C41 N2 119.68(15) . . ?
C46 C41 N2 117.89(15) . . ?
C43 C42 C41 117.57(17) . . ?
C43 C42 C47 120.29(16) . . ?
C41 C42 C47 122.08(16) . . ?
C44 C43 C42 121.34(18) . . ?
C44 C43 H43 119.5(13) . . ?
C42 C43 H43 119.2(13) . . ?
C45 C44 C43 119.80(17) . . ?
C45 C44 H44 120.0(13) . . ?
C43 C44 H44 120.2(13) . . ?
C44 C45 C46 121.69(18) . . ?
C44 C45 H45 119.1(14) . . ?
C46 C45 H45 119.2(14) . . ?
C45 C46 C41 117.25(17) . . ?
C45 C46 C48 118.89(16) . . ?
C41 C46 C48 123.86(16) . . ?
C42 C47 C471 111.38(15) . . ?
C42 C47 C472 111.91(16) . . ?
C471 C47 C472 110.80(19) . . ?
C42 C47 H47 108.0(12) . . ?
C471 C47 H47 107.3(12) . . ?
C472 C47 H47 107.2(12) . . ?
C46 C48 C482 110.91(16) . . ?
C46 C48 C481 111.04(16) . . ?
C482 C48 C481 110.17(17) . . ?
C46 C48 H48 108.2(12) . . ?
C482 C48 H48 108.0(12) . . ?
C481 C48 H48 108.4(12) . . ?
C17 C171 H17A 111.1(14) . . ?
C17 C171 H17B 108.7(14) . . ?
H17A C171 H17B 105(2) . . ?
C17 C171 H17C 113.7(15) . . ?
H17A C171 H17C 107.7(19) . . ?
H17B C171 H17C 110(2) . . ?
C17 C172 H17D 113.9(13) . . ?
C17 C172 H17E 111.4(14) . . ?
H17D C172 H17E 106.8(19) . . ?
C17 C172 H17F 110.1(15) . . ?
H17D C172 H17F 106.4(19) . . ?
H17E C172 H17F 108(2) . . ?
C17 C173 H17G 112.4(14) . . ?
C17 C173 H17H 112.1(13) . . ?
H17G C173 H17H 107.3(19) . . ?
C17 C173 H17I 110.6(13) . . ?
H17G C173 H17I 106.7(19) . . ?
H17H C173 H17I 107.5(19) . . ?
C18 C181 H18A 109.1(17) . . ?
C18 C181 H18B 112.2(15) . . ?
H18A C181 H18B 109(2) . . ?
C18 C181 H18C 110.5(14) . . ?
H18A C181 H18C 106(2) . . ?
H18B C181 H18C 109(2) . . ?
C18 C182 H18D 106.2(17) . . ?
C18 C182 H18E 111.8(15) . . ?
H18D C182 H18E 109(2) . . ?
C18 C182 H18F 110.0(14) . . ?
H18D C182 H18F 105(2) . . ?
H18E C182 H18F 114(2) . . ?
C18 C183 H18G 112.6(18) . . ?
C18 C183 H18H 108.6(16) . . ?
H18G C183 H18H 108(2) . . ?
C18 C183 H18I 109.4(14) . . ?
H18G C183 H18I 115(2) . . ?
H18H C183 H18I 102(2) . . ?
C27 C271 H27A 111.6(15) . . ?
C27 C271 H27B 107.7(15) . . ?
H27A C271 H27B 107(2) . . ?
C27 C271 H27C 114.8(13) . . ?
H27A C271 H27C 108.6(19) . . ?
H27B C271 H27C 107.2(19) . . ?
C27 C272 H27D 109.2(13) . . ?
C27 C272 H27E 111.2(14) . . ?
H27D C272 H27E 110(2) . . ?
C27 C272 H27F 112.4(13) . . ?
H27D C272 H27F 103.7(18) . . ?
H27E C272 H27F 110(2) . . ?
C27 C273 H27G 110.3(15) . . ?
C27 C273 H27H 111.5(14) . . ?
H27G C273 H27H 106(2) . . ?
C27 C273 H27I 112.9(14) . . ?
H27G C273 H27I 106(2) . . ?
H27H C273 H27I 110(2) . . ?
C28 C281 H28A 109.4(17) . . ?
C28 C281 H28B 111.8(16) . . ?
H28A C281 H28B 106(2) . . ?
C28 C281 H28C 111.0(15) . . ?
H28A C281 H28C 111(2) . . ?
H28B C281 H28C 108(2) . . ?
C28 C282 H28D 111.6(16) . . ?
C28 C282 H28E 112.0(15) . . ?
H28D C282 H28E 109(2) . . ?
C28 C282 H28F 110.0(14) . . ?
H28D C282 H28F 107(2) . . ?
H28E C282 H28F 107(2) . . ?
C28 C283 H28G 113.3(15) . . ?
C28 C283 H28H 111.5(15) . . ?
H28G C283 H28H 107(2) . . ?
C28 C283 H28I 109.5(15) . . ?
H28G C283 H28I 109(2) . . ?
H28H C283 H28I 106(2) . . ?
C37 C371 H37A 114.3(16) . . ?
C37 C371 H37B 109.4(17) . . ?
H37A C371 H37B 107(2) . . ?
C37 C371 H37C 110.6(15) . . ?
H37A C371 H37C 106(2) . . ?
H37B C371 H37C 109(2) . . ?
C37 C372 H37D 108.6(15) . . ?
C37 C372 H37E 113.2(15) . . ?
H37D C372 H37E 106(2) . . ?
C37 C372 H37F 111.4(14) . . ?
H37D C372 H37F 107(2) . . ?
H37E C372 H37F 110(2) . . ?
C38 C381 H38A 111.1(15) . . ?
C38 C381 H38B 111.0(16) . . ?
H38A C381 H38B 110(2) . . ?
C38 C381 H38C 110.6(15) . . ?
H38A C381 H38C 107(2) . . ?
H38B C381 H38C 107(2) . . ?
C38 C382 H38D 111.2(15) . . ?
C38 C382 H38E 112.4(16) . . ?
H38D C382 H38E 106(2) . . ?
C38 C382 H38F 111.4(15) . . ?
H38D C382 H38F 109(2) . . ?
H38E C382 H38F 107(2) . . ?
C47 C471 H47A 111.2(17) . . ?
C47 C471 H47B 110.6(14) . . ?
H47A C471 H47B 107(2) . . ?
C47 C471 H47C 110.1(16) . . ?
H47A C471 H47C 108(2) . . ?
H47B C471 H47C 110(2) . . ?
C47 C472 H47D 112.1(16) . . ?
C47 C472 H47E 109.7(16) . . ?
H47D C472 H47E 109(2) . . ?
C47 C472 H47F 110.9(13) . . ?
H47D C472 H47F 110(2) . . ?
H47E C472 H47F 105(2) . . ?
C48 C481 H48A 112.6(14) . . ?
C48 C481 H48B 112.3(14) . . ?
H48A C481 H48B 105(2) . . ?
C48 C481 H48C 111.1(14) . . ?
H48A C481 H48C 106(2) . . ?
H48B C481 H48C 109(2) . . ?
C48 C482 H48D 109.7(15) . . ?
C48 C482 H48E 109.5(15) . . ?
H48D C482 H48E 110(2) . . ?
C48 C482 H48F 112.9(14) . . ?
H48D C482 H48F 107.6(19) . . ?
H48E C482 H48F 107.1(19) . . ?
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
Ru N2 2.0156(14) . ?
Ru N1 2.0179(14) . ?
Ru O1 2.0272(12) . ?
Ru O2 2.0290(12) . ?
Ru Cl2 2.3234(4) . ?
Ru Cl1 2.3236(4) . ?
O1 C11 1.287(2) . ?
O2 C21 1.283(2) . ?
N1 C12 1.342(2) . ?
N1 C31 1.451(2) . ?
N2 C22 1.339(2) . ?
N2 C41 1.455(2) . ?
C11 C16 1.437(2) . ?
C11 C12 1.445(2) . ?
C12 C13 1.421(2) . ?
C13 C14 1.365(3) . ?
C13 H13 0.96(2) . ?
C14 C15 1.441(3) . ?
C14 C18 1.537(2) . ?
C15 C16 1.370(2) . ?
C15 H15 0.95(2) . ?
C16 C17 1.531(3) . ?
C17 C172 1.530(3) . ?
C17 C173 1.533(3) . ?
C17 C171 1.538(3) . ?
C18 C183 1.525(3) . ?
C18 C181 1.525(3) . ?
C18 C182 1.533(3) . ?
C21 C26 1.440(2) . ?
C21 C22 1.446(2) . ?
C22 C23 1.424(2) . ?
C23 C24 1.363(2) . ?
C23 H23 0.94(2) . ?
C24 C25 1.437(3) . ?
C24 C28 1.536(2) . ?
C25 C26 1.370(3) . ?
C25 H25 0.93(2) . ?
C26 C27 1.528(2) . ?
C27 C272 1.534(3) . ?
C27 C271 1.536(3) . ?
C27 C273 1.536(3) . ?
C28 C283 1.526(3) . ?
C28 C282 1.533(3) . ?
C28 C281 1.536(3) . ?
C31 C32 1.398(2) . ?
C31 C36 1.407(2) . ?
C32 C33 1.394(3) . ?
C32 C37 1.521(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.92(2) . ?
C34 C35 1.380(3) . ?
C34 H34 0.94(2) . ?
C35 C36 1.395(3) . ?
C35 H35 0.94(2) . ?
C36 C38 1.521(3) . ?
C37 C372 1.521(3) . ?
C37 C371 1.526(3) . ?
C37 H37 0.94(2) . ?
C38 C381 1.525(3) . ?
C38 C382 1.539(3) . ?
C38 H38 0.96(2) . ?
C41 C42 1.404(2) . ?
C41 C46 1.405(2) . ?
C42 C43 1.395(3) . ?
C42 C47 1.521(3) . ?
C43 C44 1.383(3) . ?
C43 H43 0.96(2) . ?
C44 C45 1.381(3) . ?
C44 H44 0.96(2) . ?
C45 C46 1.395(2) . ?
C45 H45 0.94(2) . ?
C46 C48 1.525(2) . ?
C47 C471 1.526(3) . ?
C47 C472 1.527(3) . ?
C47 H47 0.96(2) . ?
C48 C482 1.529(3) . ?
C48 C481 1.534(3) . ?
C48 H48 0.98(2) . ?
C171 H17A 0.97(2) . ?
C171 H17B 0.97(3) . ?
C171 H17C 0.96(3) . ?
C172 H17D 0.99(2) . ?
C172 H17E 0.99(2) . ?
C172 H17F 0.98(3) . ?
C173 H17G 0.96(2) . ?
C173 H17H 0.96(2) . ?
C173 H17I 0.97(2) . ?
C181 H18A 0.93(3) . ?
C181 H18B 0.99(3) . ?
C181 H18C 1.00(3) . ?
C182 H18D 0.97(3) . ?
C182 H18E 1.02(3) . ?
C182 H18F 1.00(3) . ?
C183 H18G 1.03(3) . ?
C183 H18H 0.97(3) . ?
C183 H18I 0.99(3) . ?
C271 H27A 0.95(2) . ?
C271 H27B 0.94(3) . ?
C271 H27C 0.98(2) . ?
C272 H27D 0.97(2) . ?
C272 H27E 0.97(3) . ?
C272 H27F 0.99(2) . ?
C273 H27G 0.97(3) . ?
C273 H27H 0.94(2) . ?
C273 H27I 0.95(2) . ?
C281 H28A 0.98(3) . ?
C281 H28B 0.99(3) . ?
C281 H28C 0.94(3) . ?
C282 H28D 0.97(3) . ?
C282 H28E 0.99(3) . ?
C282 H28F 0.96(2) . ?
C283 H28G 1.02(3) . ?
C283 H28H 0.98(3) . ?
C283 H28I 0.94(3) . ?
C371 H37A 0.97(3) . ?
C371 H37B 0.94(3) . ?
C371 H37C 0.99(3) . ?
C372 H37D 0.99(3) . ?
C372 H37E 0.94(3) . ?
C372 H37F 0.97(3) . ?
C381 H38A 0.98(3) . ?
C381 H38B 0.99(3) . ?
C381 H38C 0.95(3) . ?
C382 H38D 0.97(3) . ?
C382 H38E 0.98(3) . ?
C382 H38F 0.97(3) . ?
C471 H47A 0.95(3) . ?
C471 H47B 0.97(3) . ?
C471 H47C 0.94(3) . ?
C472 H47D 0.99(3) . ?
C472 H47E 0.95(3) . ?
C472 H47F 0.98(2) . ?
C481 H48A 0.97(2) . ?
C481 H48B 0.95(2) . ?
C481 H48C 0.98(2) . ?
C482 H48D 0.97(3) . ?
C482 H48E 0.95(2) . ?
C482 H48F 0.99(2) . ?
