#------------------------------------------------------------------------------
#$Date: 2022-05-29 01:46:44 +0300 (Sun, 29 May 2022) $
#$Revision: 275681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710366.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_7710366
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_formula_sum            'C42.5 H33 Cl4 F6 N6 O2 Ru2'
_chemical_formula_weight         1117.69
_chemical_name_common            3_200K
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 114.2510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.5237(13)
_cell_length_b                   12.0831(4)
_cell_length_c                   20.6065(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      26.3096
_cell_measurement_theta_min      2.1873
_cell_volume                     9426.6(5)
_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      200.(2)
_diffrn_detector_area_resol_mean 16.6666
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            78266
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.77
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_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            'dark purple'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.614
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8625
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0588
_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)+(0.0973P)²+84.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                6588
_reflns_number_total             8625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00909a2.cif
_cod_data_source_block           3_01946
_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_original_formula_sum        'C42.50 H33 Cl4 F6 N6 O2 Ru2'
_cod_database_code               7710366
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'
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 0.31605(18) 0.7370(5) 0.3768(3) 0.0268(14) Uani d . . . 1.000000 . .
H H1 0.294319 0.729786 0.381441 0.032000 Uiso calc U . R 1.000000 . .
C C2 0.31820(19) 0.9218(6) 0.4166(3) 0.0315(15) Uani d . . . 1.000000 . .
C C3 0.3001(2) 0.9074(7) 0.4596(4) 0.047(2) Uani d . . . 1.000000 . .
H H3 0.297918 0.835502 0.476065 0.056000 Uiso calc U . R 1.000000 . .
C C4 0.2853(3) 0.9972(7) 0.4787(5) 0.057(2) Uani d . . . 1.000000 . .
H H4 0.272787 0.987723 0.507972 0.068000 Uiso calc U . R 1.000000 . .
C C5 0.2888(3) 1.0991(7) 0.4547(5) 0.054(2) Uani d . . . 1.000000 . .
C C6 0.3073(3) 1.1177(7) 0.4140(5) 0.054(2) Uani d . . . 1.000000 . .
H H6 0.309915 1.190330 0.399069 0.065000 Uiso calc U . R 1.000000 . .
C C7 0.3222(2) 1.0276(6) 0.3954(4) 0.0406(18) Uani d . . . 1.000000 . .
H H7 0.335363 1.038468 0.367635 0.049000 Uiso calc U . R 1.000000 . .
C C8 0.30528(17) 0.5587(5) 0.3327(3) 0.0273(14) Uani d . . . 1.000000 . .
C C9 0.29890(19) 0.4979(6) 0.3827(4) 0.0326(15) Uani d . . . 1.000000 . .
H H9 0.310564 0.516980 0.431629 0.039000 Uiso calc U . R 1.000000 . .
C C10 0.2754(2) 0.4081(6) 0.3624(4) 0.0388(17) Uani d . . . 1.000000 . .
H H10 0.270720 0.366281 0.396586 0.047000 Uiso calc U . R 1.000000 . .
C C11 0.2594(2) 0.3829(6) 0.2911(5) 0.045(2) Uani d . . . 1.000000 . .
C C12 0.2652(2) 0.4419(7) 0.2401(4) 0.0449(19) Uani d . . . 1.000000 . .
H H12 0.253476 0.422236 0.191252 0.054000 Uiso calc U . R 1.000000 . .
C C13 0.28822(18) 0.5303(6) 0.2606(4) 0.0342(16) Uani d . . . 1.000000 . .
H H13 0.292527 0.571881 0.225841 0.041000 Uiso calc U . R 1.000000 . .
C C14 0.41371(18) 0.6977(5) 0.4966(3) 0.0278(14) Uani d . . . 1.000000 . .
H H14 0.426331 0.676488 0.544923 0.033000 Uiso calc U . R 1.000000 . .
C C15 0.40464(18) 0.8727(5) 0.5372(3) 0.0276(14) Uani d . . . 1.000000 . .
C C16 0.3938(2) 0.8328(6) 0.5874(4) 0.0433(19) Uani d . . . 1.000000 . .
H H16 0.387906 0.756771 0.586856 0.052000 Uiso calc U . R 1.000000 . .
C C17 0.3913(2) 0.9008(7) 0.6382(4) 0.049(2) Uani d . . . 1.000000 . .
H H17 0.383590 0.873220 0.672577 0.059000 Uiso calc U . R 1.000000 . .
C C18 0.4004(2) 1.0108(6) 0.6383(4) 0.0424(19) Uani d . . . 1.000000 . .
C C19 0.4104(2) 1.0541(6) 0.5883(4) 0.0398(18) Uani d . . . 1.000000 . .
H H19 0.415595 1.130659 0.588405 0.048000 Uiso calc U . R 1.000000 . .
C C20 0.41267(19) 0.9836(5) 0.5373(3) 0.0324(15) Uani d . . . 1.000000 . .
H H20 0.419822 1.011729 0.502241 0.039000 Uiso calc U . R 1.000000 . .
C C21 0.41939(17) 0.5131(5) 0.4704(3) 0.0248(13) Uani d . . . 1.000000 . .
C C22 0.45551(18) 0.4992(5) 0.5088(3) 0.0276(14) Uani d . . . 1.000000 . .
H H22 0.470845 0.561200 0.518648 0.033000 Uiso calc U . R 1.000000 . .
C C23 0.46926(19) 0.3950(6) 0.5330(4) 0.0337(16) Uani d . . . 1.000000 . .
H H23 0.493968 0.385060 0.558940 0.040000 Uiso calc U . R 1.000000 . .
C C24 0.4467(2) 0.3069(6) 0.5189(4) 0.0339(16) Uani d . . . 1.000000 . .
C C25 0.4105(2) 0.3182(5) 0.4810(4) 0.0330(16) Uani d . . . 1.000000 . .
H H25 0.395349 0.255845 0.471615 0.040000 Uiso calc U . R 1.000000 . .
C C26 0.39696(19) 0.4222(5) 0.4571(4) 0.0309(15) Uani d . . . 1.000000 . .
H H26 0.372202 0.431748 0.431531 0.037000 Uiso calc U . R 1.000000 . .
C C27 0.43517(18) 0.7905(5) 0.3352(3) 0.0259(14) Uani d . . . 1.000000 . .
H H27 0.454485 0.804582 0.322956 0.031000 Uiso calc U . R 1.000000 . .
C C28 0.43996(17) 0.9780(5) 0.3731(3) 0.0257(14) Uani d . . . 1.000000 . .
C C29 0.47585(18) 0.9870(6) 0.4060(4) 0.0322(15) Uani d . . . 1.000000 . .
H H29 0.489989 0.922361 0.421200 0.039000 Uiso calc U . R 1.000000 . .
C C30 0.4917(2) 1.0903(6) 0.4172(4) 0.0379(17) Uani d . . . 1.000000 . .
H H30 0.516694 1.097204 0.439694 0.045000 Uiso calc U . R 1.000000 . .
C C31 0.4708(2) 1.1821(6) 0.3952(4) 0.0333(16) Uani d . . . 1.000000 . .
C C32 0.4350(2) 1.1765(6) 0.3616(4) 0.0356(16) Uani d . . . 1.000000 . .
H H32 0.421057 1.241619 0.346354 0.043000 Uiso calc U . R 1.000000 . .
C C33 0.41944(19) 1.0720(5) 0.3504(4) 0.0315(15) Uani d . . . 1.000000 . .
H H33 0.394479 1.065364 0.327008 0.038000 Uiso calc U . R 1.000000 . .
C C34 0.43295(17) 0.6165(5) 0.2846(3) 0.0250(13) Uani d . . . 1.000000 . .
C C35 0.4280(2) 0.6441(6) 0.2172(4) 0.045(2) Uani d . . . 1.000000 . .
H H35 0.418408 0.714393 0.198525 0.054000 Uiso calc U . R 1.000000 . .
C C36 0.4371(3) 0.5696(7) 0.1751(4) 0.053(2) Uani d . . . 1.000000 . .
H H36 0.433408 0.587714 0.127641 0.064000 Uiso calc U . R 1.000000 . .
C C37 0.4513(2) 0.4713(6) 0.2043(4) 0.0360(16) Uani d . . . 1.000000 . .
C C38 0.45749(18) 0.4413(6) 0.2724(3) 0.0323(15) Uani d . . . 1.000000 . .
H H38 0.468136 0.372231 0.291404 0.039000 Uiso calc U . R 1.000000 . .
C C39 0.44782(18) 0.5144(6) 0.3129(3) 0.0308(15) Uani d . . . 1.000000 . .
H H39 0.451295 0.495132 0.360010 0.037000 Uiso calc U . R 1.000000 . .
C C40 0.33907(19) 0.8209(6) 0.2265(4) 0.0318(15) Uani d . . . 1.000000 . .
C C41 0.3177(2) 0.8571(7) 0.1503(4) 0.050(2) Uani d . . . 1.000000 . .
H H41A 0.333285 0.862784 0.125293 0.075000 Uiso calc U . R 1.000000 . .
H H41B 0.306944 0.929337 0.150034 0.075000 Uiso calc U . R 1.000000 . .
H H41C 0.299153 0.802569 0.126237 0.075000 Uiso calc U . R 1.000000 . .
Cl Cl1 0.36950(5) 0.47969(13) 0.29479(9) 0.0338(4) Uani d . . . 1.000000 . .
F F1 0.27364(19) 1.1878(5) 0.4724(3) 0.0829(19) Uani d . . . 1.000000 . .
F F2 0.23761(14) 0.2938(4) 0.2710(3) 0.0668(15) Uani d . . . 1.000000 . .
F F3 0.39910(15) 1.0796(4) 0.6899(2) 0.0590(14) Uani d . . . 1.000000 . .
F F4 0.46008(13) 0.2055(3) 0.5418(3) 0.0502(12) Uani d . . . 1.000000 . .
F F5 0.48659(13) 1.2835(3) 0.4075(2) 0.0489(11) Uani d . . . 1.000000 . .
F F6 0.45943(13) 0.3967(4) 0.1632(2) 0.0508(12) Uani d . . . 1.000000 . .
N N1 0.33325(15) 0.8318(4) 0.3940(3) 0.0266(12) Uani d . . . 1.000000 . .
N N2 0.32811(14) 0.6520(4) 0.3533(3) 0.0255(12) Uani d . . . 1.000000 . .
N N3 0.40534(15) 0.8027(4) 0.4815(3) 0.0260(12) Uani d . . . 1.000000 . .
N N4 0.40502(14) 0.6210(4) 0.4464(3) 0.0233(11) Uani d . . . 1.000000 . .
N N5 0.42282(15) 0.8717(4) 0.3613(3) 0.0260(12) Uani d . . . 1.000000 . .
N N6 0.42152(14) 0.6908(4) 0.3258(3) 0.0263(12) Uani d . . . 1.000000 . .
O O1 0.34830(13) 0.8951(4) 0.2751(2) 0.0317(11) Uani d . . . 1.000000 . .
O O2 0.34725(13) 0.7205(4) 0.2385(2) 0.0317(11) Uani d . . . 1.000000 . .
Ru Ru1 0.37838(2) 0.84758(4) 0.37846(3) 0.02247(17) Uani d . . . 1.000000 . .
Ru Ru2 0.37583(2) 0.66513(4) 0.34207(2) 0.02205(17) Uani d . . . 1.000000 . .
C C42A 0.2961(3) 0.8625(10) 0.7185(6) 0.042(3) Uani d . P D 0.604(4) A 1
H H42A 0.304542 0.939998 0.726532 0.051000 Uiso calc U P R 0.604(4) A 1
H H42B 0.277399 0.854776 0.736372 0.051000 Uiso calc U P R 0.604(4) A 1
Cl Cl2A 0.33097(13) 0.7745(4) 0.7665(2) 0.0574(6) Uani d . P D 0.604(4) A 1
Cl Cl3A 0.27731(11) 0.8343(3) 0.6242(2) 0.0574(6) Uani d . P D 0.604(4) A 1
C C42B 0.2888(10) 0.845(4) 0.6812(16) 0.042(3) Uani d . P D 0.146(4) A 2
H H42C 0.292375 0.922435 0.670833 0.051000 Uiso calc U P R 0.146(4) A 2
H H42D 0.270544 0.842374 0.700565 0.051000 Uiso calc U P R 0.146(4) A 2
Cl Cl2B 0.3293(6) 0.7855(18) 0.7433(10) 0.0574(6) Uani d . P D 0.146(4) A 2
Cl Cl3B 0.2755(4) 0.7612(14) 0.6017(8) 0.0574(6) Uani d . P D 0.146(4) A 2
C C43 0.3410(4) 0.4696(11) 0.6175(7) 0.065(6) Uani d . P D 0.500000 . .
H H43A 0.355875 0.402836 0.624147 0.078000 Uiso calc U P R 0.171(3) B 1
H H43B 0.344685 0.497228 0.665272 0.078000 Uiso calc U P R 0.171(3) B 1
H H43C 0.365429 0.480831 0.653779 0.078000 Uiso calc U P R 0.329(3) B 2
H H43D 0.326849 0.440755 0.642387 0.078000 Uiso calc U P R 0.329(3) B 2
Cl Cl4A 0.2986(3) 0.4346(11) 0.5731(7) 0.0574(6) Uani d . P D 0.171(3) B 1
Cl Cl5A 0.3549(4) 0.5708(11) 0.5742(7) 0.0574(6) Uani d . P D 0.171(3) B 1
Cl Cl4B 0.3421(2) 0.3677(6) 0.5566(4) 0.0574(6) Uani d . P D 0.329(3) B 2
Cl Cl5B 0.32357(19) 0.6006(6) 0.5800(4) 0.0574(6) Uani d . P D 0.329(3) B 2
C C44 0.5173(5) 0.0482(13) 0.2647(13) 0.0339(16) Uani d . P D 0.250000 C -1
H H44A 0.528671 0.058656 0.316901 0.041000 Uiso calc U P R 0.250000 C -1
H H44B 0.535429 0.057758 0.245423 0.041000 Uiso calc U P R 0.250000 C -1
Cl Cl6 0.48266(17) 0.1440(5) 0.2253(3) 0.0280(11) Uani d . P D 0.250000 C -1
Cl Cl7 0.4972(4) -0.0893(4) 0.2426(5) 0.0280(11) Uani d . P D 0.250000 C -1
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'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 '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 . . 122.0(6) ?
N1 C1 H1 . . 119.000000 ?
N2 C1 H1 . . 119.000000 ?
C7 C2 C3 . . 118.9(7) ?
C7 C2 N1 . . 118.6(6) ?
C3 C2 N1 . . 122.5(6) ?
C4 C3 C2 . . 120.3(8) ?
C4 C3 H3 . . 119.800000 ?
C2 C3 H3 . . 119.800000 ?
C5 C4 C3 . . 118.8(8) ?
C5 C4 H4 . . 120.600000 ?
C3 C4 H4 . . 120.600000 ?
C4 C5 F1 . . 118.9(8) ?
C4 C5 C6 . . 123.0(7) ?
F1 C5 C6 . . 118.1(8) ?
C5 C6 C7 . . 117.8(8) ?
C5 C6 H6 . . 121.100000 ?
C7 C6 H6 . . 121.100000 ?
C6 C7 C2 . . 121.2(7) ?
C6 C7 H7 . . 119.400000 ?
C2 C7 H7 . . 119.400000 ?
C9 C8 C13 . . 119.6(6) ?
C9 C8 N2 . . 120.6(6) ?
C13 C8 N2 . . 119.7(6) ?
C8 C9 C10 . . 120.8(6) ?
C8 C9 H9 . . 119.600000 ?
C10 C9 H9 . . 119.600000 ?
C11 C10 C9 . . 117.5(7) ?
C11 C10 H10 . . 121.200000 ?
C9 C10 H10 . . 121.200000 ?
F2 C11 C12 . . 118.9(7) ?
F2 C11 C10 . . 118.1(8) ?
C12 C11 C10 . . 123.0(7) ?
C11 C12 C13 . . 119.0(7) ?
C11 C12 H12 . . 120.500000 ?
C13 C12 H12 . . 120.500000 ?
C12 C13 C8 . . 120.0(7) ?
C12 C13 H13 . . 120.000000 ?
C8 C13 H13 . . 120.000000 ?
N3 C14 N4 . . 121.8(6) ?
N3 C14 H14 . . 119.100000 ?
N4 C14 H14 . . 119.100000 ?
C16 C15 C20 . . 119.5(6) ?
C16 C15 N3 . . 121.1(6) ?
C20 C15 N3 . . 119.2(6) ?
C17 C16 C15 . . 121.1(7) ?
C17 C16 H16 . . 119.400000 ?
C15 C16 H16 . . 119.400000 ?
C16 C17 C18 . . 118.2(7) ?
C16 C17 H17 . . 120.900000 ?
C18 C17 H17 . . 120.900000 ?
C19 C18 F3 . . 118.4(7) ?
C19 C18 C17 . . 122.5(6) ?
F3 C18 C17 . . 119.1(7) ?
C18 C19 C20 . . 118.3(7) ?
C18 C19 H19 . . 120.900000 ?
C20 C19 H19 . . 120.900000 ?
C15 C20 C19 . . 120.4(6) ?
C15 C20 H20 . . 119.800000 ?
C19 C20 H20 . . 119.800000 ?
C22 C21 C26 . . 119.7(6) ?
C22 C21 N4 . . 120.4(6) ?
C26 C21 N4 . . 119.9(6) ?
C23 C22 C21 . . 120.2(6) ?
C23 C22 H22 . . 119.900000 ?
C21 C22 H22 . . 119.900000 ?
C24 C23 C22 . . 119.0(7) ?
C24 C23 H23 . . 120.500000 ?
C22 C23 H23 . . 120.500000 ?
F4 C24 C23 . . 119.0(7) ?
F4 C24 C25 . . 118.9(7) ?
C23 C24 C25 . . 122.1(6) ?
C26 C25 C24 . . 118.7(6) ?
C26 C25 H25 . . 120.700000 ?
C24 C25 H25 . . 120.700000 ?
C25 C26 C21 . . 120.3(6) ?
C25 C26 H26 . . 119.800000 ?
C21 C26 H26 . . 119.800000 ?
N6 C27 N5 . . 121.8(6) ?
N6 C27 H27 . . 119.100000 ?
N5 C27 H27 . . 119.100000 ?
C29 C28 C33 . . 119.9(6) ?
C29 C28 N5 . . 121.2(6) ?
C33 C28 N5 . . 118.9(6) ?
C28 C29 C30 . . 120.1(6) ?
C28 C29 H29 . . 119.900000 ?
C30 C29 H29 . . 119.900000 ?
C31 C30 C29 . . 118.8(7) ?
C31 C30 H30 . . 120.600000 ?
C29 C30 H30 . . 120.600000 ?
C32 C31 F5 . . 118.8(6) ?
C32 C31 C30 . . 122.8(6) ?
F5 C31 C30 . . 118.4(7) ?
C31 C32 C33 . . 117.7(7) ?
C31 C32 H32 . . 121.200000 ?
C33 C32 H32 . . 121.200000 ?
C28 C33 C32 . . 120.6(7) ?
C28 C33 H33 . . 119.700000 ?
C32 C33 H33 . . 119.700000 ?
C35 C34 C39 . . 120.0(6) ?
C35 C34 N6 . . 120.0(6) ?
C39 C34 N6 . . 120.0(5) ?
C34 C35 C36 . . 120.5(7) ?
C34 C35 H35 . . 119.700000 ?
C36 C35 H35 . . 119.700000 ?
C37 C36 C35 . . 117.7(7) ?
C37 C36 H36 . . 121.100000 ?
C35 C36 H36 . . 121.100000 ?
C36 C37 C38 . . 123.7(6) ?
C36 C37 F6 . . 118.4(6) ?
C38 C37 F6 . . 118.0(6) ?
C37 C38 C39 . . 118.0(6) ?
C37 C38 H38 . . 121.000000 ?
C39 C38 H38 . . 121.000000 ?
C38 C39 C34 . . 120.0(6) ?
C38 C39 H39 . . 120.000000 ?
C34 C39 H39 . . 120.000000 ?
O2 C40 O1 . . 123.6(6) ?
O2 C40 C41 . . 118.5(6) ?
O1 C40 C41 . . 117.9(6) ?
C40 C41 H41A . . 109.500000 ?
C40 C41 H41B . . 109.500000 ?
H41A C41 H41B . . 109.500000 ?
C40 C41 H41C . . 109.500000 ?
H41A C41 H41C . . 109.500000 ?
H41B C41 H41C . . 109.500000 ?
C1 N1 C2 . . 119.3(6) ?
C1 N1 Ru1 . . 118.1(4) ?
C2 N1 Ru1 . . 122.4(4) ?
C1 N2 C8 . . 114.9(5) ?
C1 N2 Ru2 . . 120.0(4) ?
C8 N2 Ru2 . . 125.0(4) ?
C14 N3 C15 . . 117.8(5) ?
C14 N3 Ru1 . . 118.9(4) ?
C15 N3 Ru1 . . 119.8(4) ?
C14 N4 C21 . . 115.2(5) ?
C14 N4 Ru2 . . 119.3(4) ?
C21 N4 Ru2 . . 125.3(4) ?
C27 N5 C28 . . 118.9(5) ?
C27 N5 Ru1 . . 119.7(4) ?
C28 N5 Ru1 . . 121.3(4) ?
C27 N6 C34 . . 115.6(5) ?
C27 N6 Ru2 . . 118.7(4) ?
C34 N6 Ru2 . . 122.9(4) ?
C40 O1 Ru1 . . 118.2(4) ?
C40 O2 Ru2 . . 120.4(4) ?
N3 Ru1 N1 . . 87.6(2) ?
N3 Ru1 N5 . . 94.0(2) ?
N1 Ru1 N5 . . 177.0(2) ?
N3 Ru1 O1 . . 176.4(2) ?
N1 Ru1 O1 . . 89.0(2) ?
N5 Ru1 O1 . . 89.3(2) ?
N3 Ru1 Ru2 . . 90.97(15) ?
N1 Ru1 Ru2 . . 92.24(15) ?
N5 Ru1 Ru2 . . 90.25(15) ?
O1 Ru1 Ru2 . . 90.18(13) ?
N4 Ru2 N6 . . 91.3(2) ?
N4 Ru2 O2 . . 176.23(19) ?
N6 Ru2 O2 . . 87.7(2) ?
N4 Ru2 N2 . . 92.5(2) ?
N6 Ru2 N2 . . 174.9(2) ?
O2 Ru2 N2 . . 88.3(2) ?
N4 Ru2 Ru1 . . 88.81(15) ?
N6 Ru2 Ru1 . . 89.24(15) ?
O2 Ru2 Ru1 . . 87.54(13) ?
N2 Ru2 Ru1 . . 87.48(14) ?
N4 Ru2 Cl1 . . 95.80(15) ?
N6 Ru2 Cl1 . . 91.65(15) ?
O2 Ru2 Cl1 . . 87.86(13) ?
N2 Ru2 Cl1 . . 91.32(14) ?
Ru1 Ru2 Cl1 . . 175.28(5) ?
Cl2A C42A Cl3A . . 112.8(6) ?
Cl2A C42A H42A . . 109.000000 ?
Cl3A C42A H42A . . 109.000000 ?
Cl2A C42A H42B . . 109.000000 ?
Cl3A C42A H42B . . 109.000000 ?
H42A C42A H42B . . 107.800000 ?
Cl2B C42B Cl3B . . 105.9(16) ?
Cl2B C42B H42C . . 110.600000 ?
Cl3B C42B H42C . . 110.600000 ?
Cl2B C42B H42D . . 110.600000 ?
Cl3B C42B H42D . . 110.600000 ?
H42C C42B H42D . . 108.700000 ?
Cl4A C43 Cl5A . . 113.1(9) ?
Cl4B C43 Cl5B . . 115.8(7) ?
Cl4A C43 H43A . . 109.000000 ?
Cl5A C43 H43A . . 109.000000 ?
Cl4A C43 H43B . . 109.000000 ?
Cl5A C43 H43B . . 109.000000 ?
H43A C43 H43B . . 107.800000 ?
Cl4B C43 H43C . . 108.300000 ?
Cl5B C43 H43C . . 108.300000 ?
Cl4B C43 H43D . . 108.300000 ?
Cl5B C43 H43D . . 108.300000 ?
H43C C43 H43D . . 107.400000 ?
Cl6 C44 Cl7 . . 106.2(10) ?
Cl6 C44 H44A . . 110.500000 ?
Cl7 C44 H44A . . 110.500000 ?
Cl6 C44 H44B . . 110.500000 ?
Cl7 C44 H44B . . 110.500000 ?
H44A C44 H44B . . 108.700000 ?
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 . 1.318(8) ?
C1 N2 . 1.319(8) ?
C1 H1 . 0.950000 ?
C2 C7 . 1.382(10) ?
C2 C3 . 1.390(10) ?
C2 N1 . 1.423(8) ?
C3 C4 . 1.382(11) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.357(12) ?
C4 H4 . 0.950000 ?
C5 F1 . 1.367(9) ?
C5 C6 . 1.370(13) ?
C6 C7 . 1.381(10) ?
C6 H6 . 0.950000 ?
C7 H7 . 0.950000 ?
C8 C9 . 1.377(9) ?
C8 C13 . 1.401(9) ?
C8 N2 . 1.421(8) ?
C9 C10 . 1.403(10) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.374(11) ?
C10 H10 . 0.950000 ?
C11 F2 . 1.357(9) ?
C11 C12 . 1.371(12) ?
C12 C13 . 1.379(10) ?
C12 H12 . 0.950000 ?
C13 H13 . 0.950000 ?
C14 N3 . 1.319(8) ?
C14 N4 . 1.324(8) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.374(10) ?
C15 C20 . 1.381(9) ?
C15 N3 . 1.436(8) ?
C16 C17 . 1.367(10) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.380(11) ?
C17 H17 . 0.950000 ?
C18 C19 . 1.362(11) ?
C18 F3 . 1.369(8) ?
C19 C20 . 1.386(9) ?
C19 H19 . 0.950000 ?
C20 H20 . 0.950000 ?
C21 C22 . 1.389(9) ?
C21 C26 . 1.393(9) ?
C21 N4 . 1.435(8) ?
C22 C23 . 1.387(9) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.369(11) ?
C23 H23 . 0.950000 ?
C24 F4 . 1.347(8) ?
C24 C25 . 1.386(10) ?
C25 C26 . 1.382(9) ?
C25 H25 . 0.950000 ?
C26 H26 . 0.950000 ?
C27 N6 . 1.310(8) ?
C27 N5 . 1.320(8) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.365(10) ?
C28 C33 . 1.381(9) ?
C28 N5 . 1.440(8) ?
C29 C30 . 1.386(10) ?
C29 H29 . 0.950000 ?
C30 C31 . 1.366(10) ?
C30 H30 . 0.950000 ?
C31 C32 . 1.359(11) ?
C31 F5 . 1.364(8) ?
C32 C33 . 1.394(10) ?
C32 H32 . 0.950000 ?
C33 H33 . 0.950000 ?
C34 C35 . 1.358(9) ?
C34 C39 . 1.395(9) ?
C34 N6 . 1.444(8) ?
C35 C36 . 1.406(10) ?
C35 H35 . 0.950000 ?
C36 C37 . 1.352(11) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.369(9) ?
C37 F6 . 1.371(7) ?
C38 C39 . 1.382(9) ?
C38 H38 . 0.950000 ?
C39 H39 . 0.950000 ?
C40 O2 . 1.256(8) ?
C40 O1 . 1.280(8) ?
C40 C41 . 1.517(10) ?
C41 H41A . 0.980000 ?
C41 H41B . 0.980000 ?
C41 H41C . 0.980000 ?
Cl1 Ru2 . 2.4144(16) ?
N1 Ru1 . 2.036(5) ?
N2 Ru2 . 2.093(5) ?
N3 Ru1 . 2.025(5) ?
N4 Ru2 . 2.057(5) ?
N5 Ru1 . 2.037(5) ?
N6 Ru2 . 2.082(5) ?
O1 Ru1 . 2.059(4) ?
O2 Ru2 . 2.082(4) ?
Ru1 Ru2 . 2.3169(7) ?
C42A Cl2A . 1.742(12) ?
C42A Cl3A . 1.803(11) ?
C42A H42A . 0.990000 ?
C42A H42B . 0.990000 ?
C42B Cl2B . 1.79(2) ?
C42B Cl3B . 1.81(2) ?
C42B H42C . 0.990000 ?
C42B H42D . 0.990000 ?
C43 Cl4A . 1.674(16) ?
C43 Cl5A . 1.744(14) ?
C43 Cl4B . 1.772(14) ?
C43 Cl5B . 1.779(13) ?
C43 H43A . 0.990000 ?
C43 H43B . 0.990000 ?
C43 H43C . 0.990000 ?
C43 H43D . 0.990000 ?
C44 Cl6 . 1.764(13) ?
C44 Cl7 . 1.832(17) ?
C44 H44A . 0.990000 ?
C44 H44B . 0.990000 ?
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
C4 H4 Cl3A^a . 0.95 2.97 3.713(10) 135.8 ?
C9 H9 Cl5A^a . 0.95 2.83 3.770(15) 171.3 ?
C9 H9 Cl4B^b . 0.95 2.97 3.641(10) 128.5 ?
C10 H10 F1 1_545 0.95 2.64 3.517(10) 154.3 ?
C14 H14 F6 6_566 0.95 2.42 3.367(8) 173.8 ?
C16 H16 Cl5A^a . 0.95 2.59 3.515(15) 164.6 ?
C19 H19 F4 1_565 0.95 2.57 3.187(9) 122.7 ?
C22 H22 F5 5_676 0.95 2.60 3.499(8) 158.4 ?
C29 H29 F4 5_666 0.95 2.44 3.361(8) 162.4 ?
C35 H35 F3 6_575 0.95 2.60 3.514(9) 161.8 ?
C38 H38 F5 1_545 0.95 2.44 3.175(8) 134.0 ?
C41 H41A F3 6_575 0.98 2.60 3.225(11) 122.1 ?
C42A^a H42A^a O1 6_576 0.99 2.60 3.544(14) 158.8 ?
C43 H43B^a Cl1 6_566 0.99 2.45 3.401(13) 160.9 ?
C43 H43D^b O2 6_566 0.99 2.66 3.321(13) 124.7 ?
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 . . . . 2.4(12) ?
N1 C2 C3 C4 . . . . -178.5(8) ?
C2 C3 C4 C5 . . . . -0.2(14) ?
C3 C4 C5 F1 . . . . 178.9(9) ?
C3 C4 C5 C6 . . . . -1.9(16) ?
C4 C5 C6 C7 . . . . 1.7(15) ?
F1 C5 C6 C7 . . . . -179.1(8) ?
C5 C6 C7 C2 . . . . 0.6(14) ?
C3 C2 C7 C6 . . . . -2.6(12) ?
N1 C2 C7 C6 . . . . 178.2(8) ?
C13 C8 C9 C10 . . . . -0.3(10) ?
N2 C8 C9 C10 . . . . 177.7(6) ?
C8 C9 C10 C11 . . . . 0.6(11) ?
C9 C10 C11 F2 . . . . 177.6(7) ?
C9 C10 C11 C12 . . . . -0.7(12) ?
F2 C11 C12 C13 . . . . -177.9(7) ?
C10 C11 C12 C13 . . . . 0.5(12) ?
C11 C12 C13 C8 . . . . -0.1(11) ?
C9 C8 C13 C12 . . . . 0.1(10) ?
N2 C8 C13 C12 . . . . -178.0(7) ?
C20 C15 C16 C17 . . . . -1.0(13) ?
N3 C15 C16 C17 . . . . -176.5(8) ?
C15 C16 C17 C18 . . . . -0.7(14) ?
C16 C17 C18 C19 . . . . 2.5(14) ?
C16 C17 C18 F3 . . . . -178.1(8) ?
F3 C18 C19 C20 . . . . 178.1(7) ?
C17 C18 C19 C20 . . . . -2.5(13) ?
C16 C15 C20 C19 . . . . 1.0(11) ?
N3 C15 C20 C19 . . . . 176.5(6) ?
C18 C19 C20 C15 . . . . 0.7(12) ?
C26 C21 C22 C23 . . . . 1.0(9) ?
N4 C21 C22 C23 . . . . 178.9(6) ?
C21 C22 C23 C24 . . . . -0.6(10) ?
C22 C23 C24 F4 . . . . 179.4(6) ?
C22 C23 C24 C25 . . . . 0.2(10) ?
F4 C24 C25 C26 . . . . -179.5(6) ?
C23 C24 C25 C26 . . . . -0.3(10) ?
C24 C25 C26 C21 . . . . 0.7(10) ?
C22 C21 C26 C25 . . . . -1.1(10) ?
N4 C21 C26 C25 . . . . -179.0(6) ?
C33 C28 C29 C30 . . . . 0.5(10) ?
N5 C28 C29 C30 . . . . -179.5(6) ?
C28 C29 C30 C31 . . . . 0.5(10) ?
C29 C30 C31 C32 . . . . -1.2(11) ?
C29 C30 C31 F5 . . . . 178.9(6) ?
F5 C31 C32 C33 . . . . -179.2(6) ?
C30 C31 C32 C33 . . . . 0.8(11) ?
C29 C28 C33 C32 . . . . -0.8(10) ?
N5 C28 C33 C32 . . . . 179.1(6) ?
C31 C32 C33 C28 . . . . 0.2(10) ?
C39 C34 C35 C36 . . . . 1.4(12) ?
N6 C34 C35 C36 . . . . -176.2(8) ?
C34 C35 C36 C37 . . . . -1.1(14) ?
C35 C36 C37 C38 . . . . -0.6(14) ?
C35 C36 C37 F6 . . . . 178.4(8) ?
C36 C37 C38 C39 . . . . 1.9(12) ?
F6 C37 C38 C39 . . . . -177.2(7) ?
C37 C38 C39 C34 . . . . -1.5(11) ?
C35 C34 C39 C38 . . . . -0.1(11) ?
N6 C34 C39 C38 . . . . 177.5(6) ?
N2 C1 N1 C2 . . . . 177.7(6) ?
N2 C1 N1 Ru1 . . . . 3.2(8) ?
C7 C2 N1 C1 . . . . -142.3(7) ?
C3 C2 N1 C1 . . . . 38.6(10) ?
C7 C2 N1 Ru1 . . . . 31.9(8) ?
C3 C2 N1 Ru1 . . . . -147.2(6) ?
N1 C1 N2 C8 . . . . -176.1(6) ?
N1 C1 N2 Ru2 . . . . -0.2(9) ?
C9 C8 N2 C1 . . . . -68.0(8) ?
C13 C8 N2 C1 . . . . 110.0(7) ?
C9 C8 N2 Ru2 . . . . 116.3(6) ?
C13 C8 N2 Ru2 . . . . -65.7(7) ?
N4 C14 N3 C15 . . . . 159.2(6) ?
N4 C14 N3 Ru1 . . . . 0.1(9) ?
C16 C15 N3 C14 . . . . -35.0(10) ?
C20 C15 N3 C14 . . . . 149.6(7) ?
C16 C15 N3 Ru1 . . . . 124.0(7) ?
C20 C15 N3 Ru1 . . . . -51.5(8) ?
N3 C14 N4 C21 . . . . 173.2(6) ?
N3 C14 N4 Ru2 . . . . -2.6(9) ?
C22 C21 N4 C14 . . . . -53.9(8) ?
C26 C21 N4 C14 . . . . 124.0(6) ?
C22 C21 N4 Ru2 . . . . 121.7(5) ?
C26 C21 N4 Ru2 . . . . -60.4(7) ?
N6 C27 N5 C28 . . . . 177.5(6) ?
N6 C27 N5 Ru1 . . . . -6.2(9) ?
C29 C28 N5 C27 . . . . -46.3(9) ?
C33 C28 N5 C27 . . . . 133.7(6) ?
C29 C28 N5 Ru1 . . . . 137.4(5) ?
C33 C28 N5 Ru1 . . . . -42.5(7) ?
N5 C27 N6 C34 . . . . 168.6(6) ?
N5 C27 N6 Ru2 . . . . 6.7(9) ?
C35 C34 N6 C27 . . . . -57.8(9) ?
C39 C34 N6 C27 . . . . 124.6(7) ?
C35 C34 N6 Ru2 . . . . 103.2(7) ?
C39 C34 N6 Ru2 . . . . -74.4(7) ?
O2 C40 O1 Ru1 . . . . 0.3(9) ?
C41 C40 O1 Ru1 . . . . -178.4(5) ?
O1 C40 O2 Ru2 . . . . 2.3(9) ?
C41 C40 O2 Ru2 . . . . -179.0(5) ?
