#------------------------------------------------------------------------------
#$Date: 2022-05-29 01:46:44 +0300 (Sun, 29 May 2022) $
#$Revision: 275681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710365.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_7710365
loop_
_publ_author_name
'Inchausti, Almudena'
'Terán, Aarón'
'Manchado-Parra, Alberto'
'de Marcos-Galán, Alessandra'
'Perles, Josefina'
'Cortijo, Miguel'
'González-Prieto, Rodrigo'
'HERRERO (DOMINGUEZ), SANTIAGO'
'Jimenez-Aparicio, Reyes'
_publ_section_title
;
 New insights in the progressive ligand replacement from [Ru2Cl(O2CCH3)4]:
 synthetic strategies and variation of redox potentials and paramagnetic
 shifts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00909A
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C37 H30 Cl F5 N5 O5 Ru2'
_chemical_formula_weight         957.25
_chemical_name_common            DYATRIS
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'shelXle (C.B. Huebschle, rev 1328)'
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2365(8)
_cell_length_b                   16.2626(9)
_cell_length_c                   16.8307(9)
_cell_measurement_reflns_used    8639
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.3739
_cell_measurement_theta_min      2.2537
_cell_volume                     3896.7(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  'Mercury (C. F. Macrae, 2020)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33628
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.74
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details
;

Flack x determined using 1950 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+24.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                5148
_reflns_number_total             7116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           7_UCM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7710365
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5642(11) 0.5410(10) 0.4704(9) 0.055(4) Uani d . . . 1.000000 . .
H H1 0.564553 0.522257 0.418225 0.066000 Uiso calc U . R 1.000000 . .
C C2 0.4893(11) 0.6544(10) 0.4176(8) 0.059(3) Uani d U . . 1.000000 . .
C C3 0.5231(16) 0.7311(12) 0.3968(12) 0.092(5) Uani d U . . 1.000000 . .
H H3 0.568770 0.756191 0.427972 0.110000 Uiso calc U . R 1.000000 . .
C C4 0.4889(19) 0.7716(14) 0.3284(12) 0.107(6) Uani d U . . 1.000000 . .
H H4 0.511154 0.822117 0.310737 0.128000 Uiso calc U . R 1.000000 . .
C C5 0.4172(19) 0.7269(16) 0.2901(15) 0.111(6) Uani d U . . 1.000000 . .
C C6 0.3813(15) 0.6597(14) 0.3089(13) 0.095(5) Uani d U . . 1.000000 . .
H H6 0.332473 0.636724 0.279648 0.114000 Uiso calc U . R 1.000000 . .
C C7 0.4174(12) 0.6208(11) 0.3753(11) 0.076(4) Uani d U . . 1.000000 . .
H H7 0.391995 0.570847 0.391447 0.091000 Uiso calc U . R 1.000000 . .
C C8A 0.639(3) 0.4105(17) 0.520(3) 0.061(4) Uani d U P DG 0.244(14) A 1
C C9A 0.729(3) 0.391(2) 0.493(3) 0.068(5) Uani d U P G 0.244(14) A 1
H H9A 0.776597 0.430349 0.495799 0.082000 Uiso calc U P R 0.244(14) A 1
C C10A 0.748(3) 0.314(3) 0.463(3) 0.094(6) Uani d U P DG 0.244(14) A 1
H H10A 0.807743 0.300663 0.444768 0.113000 Uiso calc U P R 0.244(14) A 1
C C11A 0.677(3) 0.2551(19) 0.459(3) 0.099(6) Uani d U P DG 0.244(14) A 1
C C12A 0.587(3) 0.274(2) 0.485(3) 0.092(6) Uani d U P DG 0.244(14) A 1
H H12A 0.539278 0.235255 0.482717 0.110000 Uiso calc U P R 0.244(14) A 1
C C13A 0.568(3) 0.352(3) 0.516(3) 0.067(4) Uani d U P G 0.244(14) A 1
H H13A 0.508130 0.364941 0.533748 0.081000 Uiso calc U P R 0.244(14) A 1
C C8B 0.6392(11) 0.4210(7) 0.4964(9) 0.061(4) Uani d U P DG 0.756(14) A 2
C C9B 0.7061(11) 0.4237(8) 0.4363(10) 0.068(5) Uani d U P G 0.756(14) A 2
H H9B 0.724722 0.474049 0.415248 0.082000 Uiso calc U P R 0.756(14) A 2
C C10B 0.7453(11) 0.3513(10) 0.4077(10) 0.094(6) Uani d U P G 0.756(14) A 2
H H10B 0.790056 0.353064 0.367491 0.113000 Uiso calc U P R 0.756(14) A 2
C C11B 0.7175(14) 0.2761(8) 0.4392(11) 0.099(6) Uani d U P DG 0.756(14) A 2
C C12B 0.6506(14) 0.2734(7) 0.4993(11) 0.092(6) Uani d U P G 0.756(14) A 2
H H12B 0.632028 0.223053 0.520308 0.110000 Uiso calc U P R 0.756(14) A 2
C C13B 0.6115(11) 0.3458(9) 0.5279(8) 0.067(4) Uani d U P G 0.756(14) A 2
H H13B 0.566693 0.344037 0.568067 0.081000 Uiso calc U P R 0.756(14) A 2
C C14 0.7140(10) 0.6790(9) 0.6067(10) 0.053(4) Uani d . . . 1.000000 . .
H H14 0.769361 0.708703 0.600832 0.063000 Uiso calc U . R 1.000000 . .
C C15 0.6387(9) 0.8038(8) 0.5886(9) 0.045(3) Uani d U . . 1.000000 . .
C C16 0.6945(11) 0.8395(10) 0.5287(10) 0.062(4) Uani d U . . 1.000000 . .
H H16 0.726026 0.806556 0.492254 0.075000 Uiso calc U . R 1.000000 . .
C C17 0.7017(11) 0.9230(10) 0.5248(11) 0.068(4) Uani d U . . 1.000000 . .
H H17 0.739665 0.947444 0.486523 0.081000 Uiso calc U . R 1.000000 . .
C C18 0.6547(12) 0.9688(12) 0.5752(12) 0.077(4) Uani d U . . 1.000000 . .
C C19 0.6000(13) 0.9386(9) 0.6320(11) 0.072(4) Uani d U . . 1.000000 . .
H H19 0.567655 0.973875 0.665873 0.086000 Uiso calc U . R 1.000000 . .
C C20 0.5915(10) 0.8549(9) 0.6405(9) 0.059(3) Uani d U . . 1.000000 . .
H H20 0.554454 0.832985 0.680738 0.071000 Uiso calc U . R 1.000000 . .
C C21 0.8121(10) 0.5622(9) 0.6301(10) 0.055(3) Uani d U . . 1.000000 . .
C C22 0.8670(11) 0.5593(11) 0.5627(11) 0.072(5) Uani d U . . 1.000000 . .
H H22 0.845529 0.581038 0.514934 0.086000 Uiso calc U . R 1.000000 . .
C C23 0.9565(13) 0.5227(15) 0.5680(14) 0.103(6) Uani d U . . 1.000000 . .
H H23 0.995143 0.518137 0.523683 0.123000 Uiso calc U . R 1.000000 . .
C C24 0.9828(16) 0.4957(14) 0.6366(15) 0.107(6) Uani d U . . 1.000000 . .
C C25 0.9305(14) 0.4948(14) 0.7033(14) 0.097(6) Uani d U . . 1.000000 . .
H H25 0.951817 0.470378 0.749897 0.116000 Uiso calc U . R 1.000000 . .
C C26 0.8430(13) 0.5322(14) 0.6989(12) 0.086(5) Uani d U . . 1.000000 . .
H H26 0.805929 0.536423 0.744211 0.103000 Uiso calc U . R 1.000000 . .
C C27 0.5360(11) 0.6379(10) 0.7706(10) 0.057(4) Uani d . . . 1.000000 . .
C C28 0.5160(14) 0.6618(11) 0.8555(9) 0.085(5) Uani d . . . 1.000000 . .
H H28A 0.559805 0.634708 0.890084 0.127000 Uiso calc U . R 1.000000 . .
H H28B 0.453194 0.645535 0.869251 0.127000 Uiso calc U . R 1.000000 . .
H H28C 0.522134 0.720251 0.861300 0.127000 Uiso calc U . R 1.000000 . .
C C29 0.4018(11) 0.5029(8) 0.6403(9) 0.051(3) Uani d . . . 1.000000 . .
C C30 0.3113(13) 0.4574(12) 0.6548(13) 0.092(7) Uani d . . . 1.000000 . .
H H30A 0.322585 0.412348 0.690422 0.139000 Uiso calc U . R 1.000000 . .
H H30B 0.287606 0.436604 0.605269 0.139000 Uiso calc U . R 1.000000 . .
H H30C 0.266059 0.494041 0.677819 0.139000 Uiso calc U . R 1.000000 . .
C C31 0.6571(11) 0.3847(10) 0.7472(11) 0.065(5) Uani d . . . 1.000000 . .
H H31 0.616202 0.410430 0.782427 0.078000 Uiso calc U . R 1.000000 . .
C C32 0.7530(13) 0.2601(11) 0.7263(12) 0.077(5) Uani d U . . 1.000000 . .
C C33 0.7554(15) 0.1800(11) 0.7474(15) 0.097(6) Uani d U . . 1.000000 . .
H H33 0.714282 0.159976 0.785675 0.116000 Uiso calc U . R 1.000000 . .
C C34 0.8211(17) 0.1266(13) 0.7107(17) 0.114(7) Uani d U . . 1.000000 . .
H H34 0.830150 0.072890 0.728151 0.137000 Uiso calc U . R 1.000000 . .
C C35 0.868(2) 0.1568(17) 0.651(2) 0.146(9) Uani d U . . 1.000000 . .
C C36 0.8695(18) 0.2324(15) 0.6260(18) 0.136(9) Uani d U . . 1.000000 . .
H H36 0.908949 0.249079 0.585020 0.164000 Uiso calc U . R 1.000000 . .
C C37 0.8085(16) 0.2871(14) 0.6642(15) 0.111(7) Uani d U . . 1.000000 . .
H H37 0.805384 0.341630 0.647762 0.133000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.3998(3) 0.7640(2) 0.5670(2) 0.0546(9) Uani d . . . 1.000000 . .
F F1 0.3869(11) 0.7732(8) 0.2219(9) 0.137(2) Uani d U . . 1.000000 . .
F F2A 0.689(4) 0.182(2) 0.424(3) 0.137(2) Uani d . P D 0.244(14) A 1
F F2B 0.7542(15) 0.2072(11) 0.4111(13) 0.137(2) Uani d . P D 0.756(14) A 2
F F3 0.6626(10) 1.0531(9) 0.5678(10) 0.137(2) Uani d U . . 1.000000 . .
F F4 1.0718(10) 0.4587(9) 0.6412(9) 0.137(2) Uani d U . . 1.000000 . .
F F5 0.9290(10) 0.1002(8) 0.6119(10) 0.137(2) Uani d U . . 1.000000 . .
N N1 0.5266(9) 0.6131(7) 0.4865(7) 0.048(3) Uani d . . . 1.000000 . .
N N2 0.6017(10) 0.4941(6) 0.5273(7) 0.054(3) Uani d U . D 1.000000 . .
N N3 0.6346(7) 0.7171(6) 0.5968(7) 0.046(3) Uani d . . . 1.000000 . .
N N4 0.7197(8) 0.5999(7) 0.6247(7) 0.049(3) Uani d . . . 1.000000 . .
N N5 0.6902(9) 0.3111(9) 0.7686(9) 0.075(4) Uani d . . . 1.000000 . .
H H5 0.670938 0.292556 0.813540 0.091000 Uiso calc U . R 1.000000 . .
O O1 0.4958(7) 0.6802(6) 0.7183(5) 0.050(2) Uani d . . . 1.000000 . .
O O2 0.5861(8) 0.5761(6) 0.7574(6) 0.058(3) Uani d . . . 1.000000 . .
O O3 0.3940(7) 0.5752(5) 0.6116(6) 0.049(2) Uani d . . . 1.000000 . .
O O4 0.4782(7) 0.4698(6) 0.6598(5) 0.055(2) Uani d . . . 1.000000 . .
O O5 0.6754(8) 0.4212(7) 0.6859(7) 0.073(4) Uani d . . . 1.000000 . .
Ru Ru1 0.51344(7) 0.64903(7) 0.60038(7) 0.0400(3) Uani d . . . 1.000000 . .
Ru Ru2 0.59925(8) 0.53566(7) 0.64021(7) 0.0443(3) Uani d . . . 1.000000 . .
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 121.6(13) ?
C7 C2 C3 . . 119.5(17) ?
C7 C2 N1 . . 120.7(16) ?
C3 C2 N1 . . 119.7(15) ?
C2 C3 C4 . . 120.(2) ?
C5 C4 C3 . . 113.(2) ?
C6 C5 C4 . . 129.(3) ?
C6 C5 F1 . . 123.(3) ?
C4 C5 F1 . . 108.(2) ?
C5 C6 C7 . . 117.(2) ?
C2 C7 C6 . . 121.2(19) ?
C9A C8A C13A . . 120.000000 ?
C9A C8A N2 . . 125.(3) ?
C13A C8A N2 . . 112.(3) ?
C10A C9A C8A . . 120.000000 ?
C11A C10A C9A . . 120.000000 ?
F2A C11A C10A . . 122.(3) ?
F2A C11A C12A . . 118.(3) ?
C10A C11A C12A . . 120.000000 ?
C11A C12A C13A . . 120.000000 ?
C12A C13A C8A . . 120.000000 ?
C9B C8B C13B . . 120.000000 ?
C9B C8B N2 . . 120.2(11) ?
C13B C8B N2 . . 119.7(11) ?
C8B C9B C10B . . 120.000000 ?
C9B C10B C11B . . 120.000000 ?
F2B C11B C12B . . 120.2(15) ?
F2B C11B C10B . . 119.8(15) ?
C12B C11B C10B . . 120.000000 ?
C11B C12B C13B . . 120.000000 ?
C12B C13B C8B . . 120.000000 ?
N3 C14 N4 . . 123.2(14) ?
C20 C15 C16 . . 118.5(13) ?
C20 C15 N3 . . 121.2(13) ?
C16 C15 N3 . . 120.2(13) ?
C17 C16 C15 . . 119.2(16) ?
C18 C17 C16 . . 119.7(17) ?
C17 C18 C19 . . 123.8(19) ?
C17 C18 F3 . . 117.5(18) ?
C19 C18 F3 . . 118.7(18) ?
C18 C19 C20 . . 119.5(17) ?
C19 C20 C15 . . 119.3(15) ?
C26 C21 C22 . . 121.0(16) ?
C26 C21 N4 . . 120.5(15) ?
C22 C21 N4 . . 118.4(15) ?
C21 C22 C23 . . 118.4(18) ?
C24 C23 C22 . . 118.(2) ?
C23 C24 C25 . . 126.(2) ?
C23 C24 F4 . . 117.(2) ?
C25 C24 F4 . . 117.(2) ?
C24 C25 C26 . . 117.(2) ?
C21 C26 C25 . . 120.3(19) ?
O2 C27 O1 . . 125.2(15) ?
O2 C27 C28 . . 118.8(16) ?
O1 C27 C28 . . 115.9(15) ?
O4 C29 O3 . . 124.7(14) ?
O4 C29 C30 . . 119.1(14) ?
O3 C29 C30 . . 116.1(15) ?
O5 C31 N5 . . 126.1(17) ?
C33 C32 C37 . . 119.(2) ?
C33 C32 N5 . . 116.9(18) ?
C37 C32 N5 . . 123.8(17) ?
C32 C33 C34 . . 120.(2) ?
C35 C34 C33 . . 116.(2) ?
C34 C35 C36 . . 128.(3) ?
C34 C35 F5 . . 115.(2) ?
C36 C35 F5 . . 116.(3) ?
C35 C36 C37 . . 116.(3) ?
C32 C37 C36 . . 120.(2) ?
C1 N1 C2 . . 113.5(12) ?
C1 N1 Ru1 . . 119.5(10) ?
C2 N1 Ru1 . . 126.6(9) ?
C1 N2 C8B . . 111.8(13) ?
C1 N2 C8A . . 128.(2) ?
C1 N2 Ru2 . . 118.5(9) ?
C8B N2 Ru2 . . 129.8(11) ?
C8A N2 Ru2 . . 113.4(19) ?
C14 N3 C15 . . 116.8(12) ?
C14 N3 Ru1 . . 118.0(9) ?
C15 N3 Ru1 . . 125.0(8) ?
C14 N4 C21 . . 118.7(12) ?
C14 N4 Ru2 . . 118.6(10) ?
C21 N4 Ru2 . . 122.7(9) ?
C31 N5 C32 . . 128.0(15) ?
C27 O1 Ru1 . . 118.9(10) ?
C27 O2 Ru2 . . 118.1(10) ?
C29 O3 Ru1 . . 119.5(10) ?
C29 O4 Ru2 . . 117.4(9) ?
C31 O5 Ru2 . . 125.4(11) ?
N1 Ru1 N3 . . 92.9(5) ?
N1 Ru1 O1 . . 176.9(4) ?
N3 Ru1 O1 . . 89.9(4) ?
N1 Ru1 O3 . . 89.7(4) ?
N3 Ru1 O3 . . 175.7(4) ?
O1 Ru1 O3 . . 87.4(4) ?
N1 Ru1 Ru2 . . 89.7(3) ?
N3 Ru1 Ru2 . . 89.7(3) ?
O1 Ru1 Ru2 . . 89.0(3) ?
O3 Ru1 Ru2 . . 86.9(3) ?
N1 Ru1 Cl1 . . 93.6(3) ?
N3 Ru1 Cl1 . . 97.6(3) ?
O1 Ru1 Cl1 . . 87.4(3) ?
O3 Ru1 Cl1 . . 85.7(3) ?
Ru2 Ru1 Cl1 . . 171.83(11) ?
N2 Ru2 N4 . . 92.1(5) ?
N2 Ru2 O4 . . 89.5(5) ?
N4 Ru2 O4 . . 178.1(4) ?
N2 Ru2 O2 . . 175.7(5) ?
N4 Ru2 O2 . . 92.0(5) ?
O4 Ru2 O2 . . 86.4(4) ?
N2 Ru2 O5 . . 92.1(5) ?
N4 Ru2 O5 . . 93.6(4) ?
O4 Ru2 O5 . . 85.4(4) ?
O2 Ru2 O5 . . 88.9(4) ?
N2 Ru2 Ru1 . . 90.2(3) ?
N4 Ru2 Ru1 . . 89.9(3) ?
O4 Ru2 Ru1 . . 91.1(3) ?
O2 Ru2 Ru1 . . 88.6(3) ?
O5 Ru2 Ru1 . . 175.8(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.317(19) ?
C1 N2 . 1.335(19) ?
C2 C7 . 1.36(2) ?
C2 C3 . 1.38(2) ?
C2 N1 . 1.443(18) ?
C3 C4 . 1.41(3) ?
C4 C5 . 1.41(3) ?
C5 C6 . 1.25(3) ?
C5 F1 . 1.44(3) ?
C6 C7 . 1.38(2) ?
C8A C9A . 1.390000 ?
C8A C13A . 1.390000 ?
C8A N2 . 1.47(2) ?
C9A C10A . 1.390000 ?
C10A C11A . 1.390000 ?
C11A F2A . 1.34(2) ?
C11A C12A . 1.390000 ?
C12A C13A . 1.390000 ?
C8B C9B . 1.390000 ?
C8B C13B . 1.390000 ?
C8B N2 . 1.403(13) ?
C9B C10B . 1.390000 ?
C10B C11B . 1.390000 ?
C11B F2B . 1.323(16) ?
C11B C12B . 1.390000 ?
C12B C13B . 1.390000 ?
C14 N3 . 1.299(17) ?
C14 N4 . 1.324(17) ?
C15 C20 . 1.380(19) ?
C15 C16 . 1.410(19) ?
C15 N3 . 1.417(16) ?
C16 C17 . 1.36(2) ?
C17 C18 . 1.31(2) ?
C18 C19 . 1.33(2) ?
C18 F3 . 1.38(2) ?
C19 C20 . 1.37(2) ?
C21 C26 . 1.33(2) ?
C21 C22 . 1.38(2) ?
C21 N4 . 1.453(18) ?
C22 C23 . 1.41(2) ?
C23 C24 . 1.29(3) ?
C24 C25 . 1.35(3) ?
C24 F4 . 1.40(2) ?
C25 C26 . 1.39(3) ?
C27 O2 . 1.253(18) ?
C27 O1 . 1.255(18) ?
C27 C28 . 1.51(2) ?
C29 O4 . 1.258(18) ?
C29 O3 . 1.275(16) ?
C29 C30 . 1.51(2) ?
C31 O5 . 1.220(19) ?
C31 N5 . 1.33(2) ?
C32 C33 . 1.35(2) ?
C32 C37 . 1.38(3) ?
C32 N5 . 1.41(2) ?
C33 C34 . 1.42(3) ?
C34 C35 . 1.30(3) ?
C35 C36 . 1.30(3) ?
C35 F5 . 1.43(3) ?
C36 C37 . 1.40(3) ?
Cl1 Ru1 . 2.536(4) ?
N1 Ru1 . 2.012(11) ?
N2 Ru2 . 2.018(12) ?
N3 Ru1 . 2.051(11) ?
N4 Ru2 . 2.026(11) ?
O1 Ru1 . 2.064(9) ?
O2 Ru2 . 2.087(10) ?
O3 Ru1 . 2.091(9) ?
O4 Ru2 . 2.056(10) ?
O5 Ru2 . 2.287(10) ?
Ru1 Ru2 . 2.3112(15) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C16 H16 Cl1 4_566 0.93 2.90 3.737(17) 150.0 ?
C22 H22 Cl1 4_566 0.93 2.97 3.638(18) 129.6 ?
C28 H28B F3 3_646 0.96 2.47 3.35(2) 153.1 ?
C30 H30B F2A^a 4_456 0.96 2.44 3.15(4) 130.9 ?
C30 H30B F2B^b 4_456 0.96 2.40 3.01(3) 120.7 ?
C37 H37 O5 . 0.93 2.35 2.91(2) 118.9 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . -5.(3) ?
N1 C2 C3 C4 . . . . 178.6(17) ?
C2 C3 C4 C5 . . . . 3.(3) ?
C3 C4 C5 C6 . . . . 1.(4) ?
C3 C4 C5 F1 . . . . 179.7(18) ?
C4 C5 C6 C7 . . . . -2.(4) ?
F1 C5 C6 C7 . . . . 179.3(18) ?
C3 C2 C7 C6 . . . . 4.(2) ?
N1 C2 C7 C6 . . . . -179.7(15) ?
C5 C6 C7 C2 . . . . -1.(3) ?
C13A C8A C9A C10A . . . . 0.000000 ?
N2 C8A C9A C10A . . . . -158.(4) ?
C8A C9A C10A C11A . . . . 0.000000 ?
C9A C10A C11A F2A . . . . 174.(4) ?
C9A C10A C11A C12A . . . . 0.000000 ?
F2A C11A C12A C13A . . . . -174.(3) ?
C10A C11A C12A C13A . . . . 0.000000 ?
C11A C12A C13A C8A . . . . 0.000000 ?
C9A C8A C13A C12A . . . . 0.000000 ?
N2 C8A C13A C12A . . . . 161.(3) ?
C13B C8B C9B C10B . . . . 0.000000 ?
N2 C8B C9B C10B . . . . 177.9(17) ?
C8B C9B C10B C11B . . . . 0.000000 ?
C9B C10B C11B F2B . . . . 179.(2) ?
C9B C10B C11B C12B . . . . 0.000000 ?
F2B C11B C12B C13B . . . . -179.(2) ?
C10B C11B C12B C13B . . . . 0.000000 ?
C11B C12B C13B C8B . . . . 0.000000 ?
C9B C8B C13B C12B . . . . 0.000000 ?
N2 C8B C13B C12B . . . . -178.0(17) ?
C20 C15 C16 C17 . . . . 1.(2) ?
N3 C15 C16 C17 . . . . -176.2(15) ?
C15 C16 C17 C18 . . . . -2.(3) ?
C16 C17 C18 C19 . . . . 1.(3) ?
C16 C17 C18 F3 . . . . -178.6(16) ?
C17 C18 C19 C20 . . . . 1.(3) ?
F3 C18 C19 C20 . . . . -179.8(16) ?
C18 C19 C20 C15 . . . . -1.(3) ?
C16 C15 C20 C19 . . . . 0.(2) ?
N3 C15 C20 C19 . . . . 177.8(14) ?
C26 C21 C22 C23 . . . . 1.(3) ?
N4 C21 C22 C23 . . . . 180.0(17) ?
C21 C22 C23 C24 . . . . -2.(3) ?
C22 C23 C24 C25 . . . . 4.(4) ?
C22 C23 C24 F4 . . . . 179.4(19) ?
C23 C24 C25 C26 . . . . -5.(4) ?
F4 C24 C25 C26 . . . . 179.(2) ?
C22 C21 C26 C25 . . . . -2.(3) ?
N4 C21 C26 C25 . . . . 178.7(18) ?
C24 C25 C26 C21 . . . . 4.(3) ?
C37 C32 C33 C34 . . . . 6.(4) ?
N5 C32 C33 C34 . . . . -176.(2) ?
C32 C33 C34 C35 . . . . -8.(4) ?
C33 C34 C35 C36 . . . . 8.(5) ?
C33 C34 C35 F5 . . . . -176.(2) ?
C34 C35 C36 C37 . . . . -5.(6) ?
F5 C35 C36 C37 . . . . 179.(3) ?
C33 C32 C37 C36 . . . . -3.(4) ?
N5 C32 C37 C36 . . . . 179.(2) ?
C35 C36 C37 C32 . . . . 2.(4) ?
N2 C1 N1 C2 . . . . -179.7(14) ?
N2 C1 N1 Ru1 . . . . -6.(2) ?
C7 C2 N1 C1 . . . . 62.6(18) ?
C3 C2 N1 C1 . . . . -121.1(17) ?
C7 C2 N1 Ru1 . . . . -110.3(14) ?
C3 C2 N1 Ru1 . . . . 65.9(19) ?
N1 C1 N2 C8B . . . . -178.7(14) ?
N1 C1 N2 C8A . . . . 175.(3) ?
N1 C1 N2 Ru2 . . . . 0.(2) ?
C9B C8B N2 C1 . . . . 55.7(17) ?
C13B C8B N2 C1 . . . . -126.3(14) ?
C9B C8B N2 Ru2 . . . . -123.3(11) ?
C13B C8B N2 Ru2 . . . . 54.7(18) ?
C9A C8A N2 C1 . . . . 82.(4) ?
C13A C8A N2 C1 . . . . -77.(3) ?
C9A C8A N2 Ru2 . . . . -103.(3) ?
C13A C8A N2 Ru2 . . . . 98.(2) ?
N4 C14 N3 C15 . . . . 171.5(15) ?
N4 C14 N3 Ru1 . . . . -5.(2) ?
C20 C15 N3 C14 . . . . -121.2(16) ?
C16 C15 N3 C14 . . . . 56.(2) ?
C20 C15 N3 Ru1 . . . . 55.2(18) ?
C16 C15 N3 Ru1 . . . . -127.3(12) ?
N3 C14 N4 C21 . . . . 176.6(14) ?
N3 C14 N4 Ru2 . . . . -1.(2) ?
C26 C21 N4 C14 . . . . 116.(2) ?
C22 C21 N4 C14 . . . . -63.(2) ?
C26 C21 N4 Ru2 . . . . -66.(2) ?
C22 C21 N4 Ru2 . . . . 114.9(14) ?
O5 C31 N5 C32 . . . . 0.(3) ?
C33 C32 N5 C31 . . . . -161.(2) ?
C37 C32 N5 C31 . . . . 17.(3) ?
O2 C27 O1 Ru1 . . . . -1.(2) ?
C28 C27 O1 Ru1 . . . . -177.1(11) ?
O1 C27 O2 Ru2 . . . . -3.(2) ?
C28 C27 O2 Ru2 . . . . 172.5(11) ?
O4 C29 O3 Ru1 . . . . -3.(2) ?
C30 C29 O3 Ru1 . . . . 173.5(12) ?
O3 C29 O4 Ru2 . . . . -2.2(19) ?
C30 C29 O4 Ru2 . . . . -179.1(13) ?
N5 C31 O5 Ru2 . . . . 168.7(13) ?
