#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:08:45 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062655.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_7062655
loop_
_publ_author_name
'Monika, Sankar'
'Ramesh, Rengan'
_publ_section_title
;
 New dinuclear arene Ru(ii) benzilbis(furoylhydrazone) complexes:
 synthesis, structure, and anticancer activity
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15622
_journal_page_last               15630
_journal_paper_doi               10.1039/D3NJ02869K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C44 H44 Cl2 N4 O4 Ru2'
_chemical_formula_sum            'C44 H44 Cl2 N4 O4 Ru2'
_chemical_formula_weight         965.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-06-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.346(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.003(2)
_cell_length_b                   21.458(4)
_cell_length_c                   18.698(3)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      4.77
_cell_volume                     4395.4(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SAINT'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75093
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.111
_diffrn_reflns_theta_min         2.087
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8360
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Krause et al., 2015'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0479P)²+13.7873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9625
_reflns_number_total             12819
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02869k2.cif
_cod_data_source_block           drjj_anu_12072021_0m_sq
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062655.cif.
;
_cod_original_cell_volume        4395.4(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062655
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C21(H21), C22(H22), C35(H35), C37(H37),
 C38(H38), C40(H40), C42(H42)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru1 Ru 0.88798(3) 0.28768(2) 0.53782(2) 0.03960(9) Uani 1 1 d . . . . .
Ru2 Ru 0.46229(3) 0.32476(2) 0.79182(2) 0.04371(10) Uani 1 1 d . . . . .
Cl1 Cl 0.85046(12) 0.36229(6) 0.44200(6) 0.0553(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56191(14) 0.39874(7) 0.87498(7) 0.0625(3) Uani 1 1 d . . . . .
O1 O 0.7388(3) 0.24068(15) 0.49005(17) 0.0464(7) Uani 1 1 d . . . . .
O2 O 0.4143(4) 0.2289(3) 0.5041(3) 0.0936(15) Uani 1 1 d . . . . .
O3 O 0.5918(3) 0.26261(16) 0.83519(17) 0.0514(8) Uani 1 1 d . . . . .
O4 O 0.9012(5) 0.2277(3) 0.8194(3) 0.0920(16) Uani 1 1 d . . . . .
N1 N 0.7101(4) 0.29846(19) 0.7483(2) 0.0475(9) Uani 1 1 d . . . . .
N2 N 0.6097(3) 0.33788(16) 0.73043(19) 0.0401(7) Uani 1 1 d . . . . .
N3 N 0.7409(3) 0.32600(17) 0.58689(19) 0.0399(7) Uani 1 1 d . . . . .
N4 N 0.6300(3) 0.29377(17) 0.5706(2) 0.0425(8) Uani 1 1 d . . . . .
C1 C 0.6408(4) 0.2530(2) 0.5194(2) 0.0422(9) Uani 1 1 d . . . . .
C2 C 0.7355(4) 0.36777(19) 0.6366(2) 0.0388(8) Uani 1 1 d . . . . .
C3 C 0.8286(4) 0.4156(2) 0.6551(3) 0.0469(10) Uani 1 1 d . . . . .
C4 C 0.8538(6) 0.4339(3) 0.7264(3) 0.0705(16) Uani 1 1 d . . . . .
H4 H 0.817053 0.413371 0.762584 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9342(8) 0.4827(4) 0.7434(5) 0.101(3) Uani 1 1 d . . . . .
H5 H 0.951580 0.494657 0.791017 0.121 Uiso 1 1 calc R U . . .
C6 C 0.9874(7) 0.5131(4) 0.6908(5) 0.105(3) Uani 1 1 d . . . . .
H6 H 1.041222 0.545662 0.702839 0.126 Uiso 1 1 calc R U . . .
C7 C 0.9631(6) 0.4964(3) 0.6204(4) 0.0806(19) Uani 1 1 d . . . . .
H7 H 1.000465 0.517213 0.584726 0.097 Uiso 1 1 calc R U . . .
C8 C 0.8821(5) 0.4482(2) 0.6026(3) 0.0593(12) Uani 1 1 d . . . . .
H8 H 0.863630 0.437552 0.554563 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6222(4) 0.37297(19) 0.6753(2) 0.0397(8) Uani 1 1 d . . . . .
C10 C 0.6889(5) 0.2635(2) 0.8024(2) 0.0479(10) Uani 1 1 d . . . . .
C11 C 0.7838(6) 0.2188(3) 0.8287(3) 0.0661(16) Uani 1 1 d . . . . .
C12 C 0.9649(8) 0.1770(5) 0.8521(4) 0.107(3) Uani 1 1 d . . . . .
H12 H 1.049147 0.171697 0.856483 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8843(9) 0.1380(5) 0.8758(4) 0.117(4) Uani 1 1 d . . . . .
H13 H 0.901176 0.099370 0.896984 0.140 Uiso 1 1 calc R U . . .
C14 C 0.7711(7) 0.1652(3) 0.8634(3) 0.080(2) Uani 1 1 d . . . . .
H14 H 0.698156 0.148976 0.876768 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3072(4) 0.3613(3) 0.7224(3) 0.0641(15) Uani 1 1 d . . . . .
H15 H 0.321230 0.396437 0.690690 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3387(5) 0.3009(3) 0.7008(3) 0.0654(15) Uani 1 1 d . . . . .
H16 H 0.369911 0.294851 0.653919 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3411(5) 0.2507(3) 0.7500(4) 0.0697(16) Uani 1 1 d . . . . .
C18 C 0.3757(8) 0.1834(4) 0.7363(5) 0.098(2) Uani 1 1 d . . . . .
H18 H 0.410901 0.166773 0.782442 0.117 Uiso 1 1 calc R U . . .
C19 C 0.2628(9) 0.1458(4) 0.7157(8) 0.158(5) Uani 1 1 d . . . . .
H19A H 0.224962 0.160313 0.670353 0.237 Uiso 1 1 calc R U . . .
H19B H 0.206846 0.150482 0.751757 0.237 Uiso 1 1 calc R U . . .
H19C H 0.284298 0.102704 0.711687 0.237 Uiso 1 1 calc R U . . .
C20 C 0.4677(10) 0.1753(4) 0.6864(6) 0.124(4) Uani 1 1 d . . . . .
H20A H 0.511032 0.137094 0.696874 0.186 Uiso 1 1 calc R U . . .
H20B H 0.523876 0.209628 0.690954 0.186 Uiso 1 1 calc R U . . .
H20C H 0.429075 0.173911 0.638172 0.186 Uiso 1 1 calc R U . . .
C21 C 0.3157(5) 0.2654(3) 0.8219(4) 0.0719(17) Uani 1 1 d . . . . .
H21 H 0.335192 0.234015 0.859323 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2901(5) 0.3248(3) 0.8431(4) 0.0695(16) Uani 1 1 d . . . . .
H22 H 0.290906 0.334546 0.894317 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2843(5) 0.3738(3) 0.7921(4) 0.0745(17) Uani 1 1 d . . . . .
C24 C 0.2609(8) 0.4399(4) 0.8185(5) 0.114(3) Uani 1 1 d . . . . .
H24A H 0.275868 0.469414 0.781764 0.171 Uiso 1 1 calc R U . . .
H24B H 0.314455 0.448412 0.860933 0.171 Uiso 1 1 calc R U . . .
H24C H 0.177642 0.443389 0.829534 0.171 Uiso 1 1 calc R U . . .
C25 C 0.5358(4) 0.4235(2) 0.6521(2) 0.0430(9) Uani 1 1 d . . . . .
C26 C 0.4840(4) 0.4263(2) 0.5815(3) 0.0535(11) Uani 1 1 d . . . . .
H26 H 0.503649 0.396554 0.548289 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4024(5) 0.4739(3) 0.5611(4) 0.0680(15) Uani 1 1 d . . . . .
H27 H 0.366139 0.475323 0.514148 0.082 Uiso 1 1 calc R U . . .
C28 C 0.3750(5) 0.5185(3) 0.6088(4) 0.0720(17) Uani 1 1 d . . . . .
H28 H 0.319801 0.549950 0.594377 0.086 Uiso 1 1 calc R U . . .
C29 C 0.4282(6) 0.5174(3) 0.6780(4) 0.0714(17) Uani 1 1 d . . . . .
H29 H 0.409874 0.548216 0.710213 0.086 Uiso 1 1 calc R U . . .
C30 C 0.5101(5) 0.4698(2) 0.7002(3) 0.0554(12) Uani 1 1 d . . . . .
H30 H 0.547178 0.469224 0.747006 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5320(4) 0.2180(2) 0.4933(3) 0.0515(11) Uani 1 1 d . . . . .
C32 C 0.5422(5) 0.1665(3) 0.4539(4) 0.0689(16) Uani 1 1 d . . . . .
H32 H 0.613723 0.149095 0.439955 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4258(10) 0.1445(4) 0.4383(6) 0.117(3) Uani 1 1 d . . . . .
H33 H 0.405695 0.108916 0.411502 0.140 Uiso 1 1 calc R U . . .
C34 C 0.3472(6) 0.1804(4) 0.4662(5) 0.097(3) Uani 1 1 d . . . . .
H34 H 0.262943 0.175242 0.462222 0.116 Uiso 1 1 calc R U . . .
C35 C 0.9698(4) 0.2484(2) 0.6371(2) 0.0498(10) Uani 1 1 d . . . . .
H35 H 0.921673 0.246372 0.678551 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9577(5) 0.2004(2) 0.5858(3) 0.0525(11) Uani 1 1 d . . . . .
C37 C 1.0096(4) 0.2106(2) 0.5192(3) 0.0520(11) Uani 1 1 d . . . . .
H37 H 0.987791 0.182340 0.478859 0.062 Uiso 1 1 calc R U . . .
C38 C 1.0694(4) 0.2661(3) 0.5063(3) 0.0514(11) Uani 1 1 d . . . . .
H38 H 1.087196 0.275507 0.457114 0.062 Uiso 1 1 calc R U . . .
C39 C 1.0821(4) 0.3140(3) 0.5580(3) 0.0524(11) Uani 1 1 d . . . . .
C40 C 1.0327(4) 0.3044(2) 0.6236(3) 0.0494(10) Uani 1 1 d . . . . .
H40 H 1.025370 0.339996 0.655747 0.059 Uiso 1 1 calc R U . . .
C41 C 1.1437(5) 0.3743(3) 0.5417(4) 0.0726(16) Uani 1 1 d . . . . .
H41A H 1.230421 0.368049 0.544722 0.109 Uiso 1 1 calc R U . . .
H41B H 1.124798 0.405335 0.575931 0.109 Uiso 1 1 calc R U . . .
H41C H 1.115176 0.387846 0.494197 0.109 Uiso 1 1 calc R U . . .
C42 C 0.8885(6) 0.1393(3) 0.5942(4) 0.0680(15) Uani 1 1 d . . . . .
H42 H 0.837795 0.132441 0.549028 0.082 Uiso 1 1 calc R U . . .
C43 C 0.8035(9) 0.1418(4) 0.6527(5) 0.111(3) Uani 1 1 d . . . . .
H43A H 0.760938 0.180895 0.650547 0.166 Uiso 1 1 calc R U . . .
H43B H 0.849621 0.137657 0.698625 0.166 Uiso 1 1 calc R U . . .
H43C H 0.745534 0.108324 0.646256 0.166 Uiso 1 1 calc R U . . .
C44 C 0.9783(8) 0.0855(4) 0.6028(6) 0.122(3) Uani 1 1 d . . . . .
H44A H 0.934610 0.046800 0.597796 0.183 Uiso 1 1 calc R U . . .
H44B H 1.022574 0.087446 0.649496 0.183 Uiso 1 1 calc R U . . .
H44C H 1.034415 0.088274 0.566598 0.183 Uiso 1 1 calc R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 Cl1 85.90(10) . . ?
O1 Ru1 N3 76.46(13) . . ?
O1 Ru1 C35 115.70(17) . . ?
O1 Ru1 C36 89.61(17) . . ?
O1 Ru1 C37 92.05(17) . . ?
O1 Ru1 C38 119.43(16) . . ?
O1 Ru1 C39 156.82(16) . . ?
O1 Ru1 C40 153.80(17) . . ?
N3 Ru1 Cl1 88.81(10) . . ?
N3 Ru1 C35 93.10(16) . . ?
N3 Ru1 C36 114.31(17) . . ?
N3 Ru1 C37 151.39(18) . . ?
N3 Ru1 C38 164.12(17) . . ?
N3 Ru1 C39 126.71(17) . . ?
N3 Ru1 C40 98.83(16) . . ?
C35 Ru1 Cl1 158.16(15) . . ?
C35 Ru1 C36 37.75(19) . . ?
C35 Ru1 C37 68.10(19) . . ?
C35 Ru1 C38 80.22(18) . . ?
C35 Ru1 C39 68.51(19) . . ?
C35 Ru1 C40 38.22(19) . . ?
C36 Ru1 Cl1 154.70(14) . . ?
C36 Ru1 C39 81.5(2) . . ?
C37 Ru1 Cl1 116.81(14) . . ?
C37 Ru1 C36 38.41(19) . . ?
C37 Ru1 C38 37.2(2) . . ?
C37 Ru1 C39 67.8(2) . . ?
C37 Ru1 C40 79.91(19) . . ?
C38 Ru1 Cl1 92.19(14) . . ?
C38 Ru1 C36 68.5(2) . . ?
C38 Ru1 C39 37.41(19) . . ?
C38 Ru1 C40 67.05(19) . . ?
C39 Ru1 Cl1 93.03(14) . . ?
C40 Ru1 Cl1 120.03(14) . . ?
C40 Ru1 C36 68.6(2) . . ?
C40 Ru1 C39 37.29(18) . . ?
O3 Ru2 Cl2 85.20(11) . . ?
O3 Ru2 N2 76.12(13) . . ?
O3 Ru2 C15 159.4(2) . . ?
O3 Ru2 C16 121.5(2) . . ?
O3 Ru2 C17 92.7(2) . . ?
O3 Ru2 C21 91.22(19) . . ?
O3 Ru2 C22 114.86(19) . . ?
O3 Ru2 C23 151.9(2) . . ?
N2 Ru2 Cl2 86.34(11) . . ?
N2 Ru2 C15 103.17(17) . . ?
N2 Ru2 C16 93.66(19) . . ?
N2 Ru2 C17 112.5(2) . . ?
N2 Ru2 C21 148.7(2) . . ?
N2 Ru2 C22 169.02(19) . . ?
N2 Ru2 C23 131.73(19) . . ?
C15 Ru2 Cl2 115.34(19) . . ?
C15 Ru2 C22 66.6(2) . . ?
C15 Ru2 C23 36.3(2) . . ?
C16 Ru2 Cl2 152.51(19) . . ?
C16 Ru2 C15 38.0(2) . . ?
C16 Ru2 C17 38.3(2) . . ?
C16 Ru2 C21 68.5(2) . . ?
C16 Ru2 C22 80.6(2) . . ?
C16 Ru2 C23 67.7(3) . . ?
C17 Ru2 Cl2 160.03(19) . . ?
C17 Ru2 C15 68.3(2) . . ?
C17 Ru2 C22 68.5(3) . . ?
C17 Ru2 C23 80.6(3) . . ?
C21 Ru2 Cl2 121.5(2) . . ?
C21 Ru2 C15 78.9(2) . . ?
C21 Ru2 C17 38.5(3) . . ?
C21 Ru2 C22 36.6(2) . . ?
C21 Ru2 C23 66.5(2) . . ?
C22 Ru2 Cl2 94.40(19) . . ?
C22 Ru2 C23 37.3(2) . . ?
C23 Ru2 Cl2 92.0(2) . . ?
C1 O1 Ru1 112.5(3) . . ?
C31 O2 C34 105.0(6) . . ?
C10 O3 Ru2 112.3(3) . . ?
C11 O4 C12 106.5(6) . . ?
C10 N1 N2 109.8(4) . . ?
N1 N2 Ru2 114.9(3) . . ?
C9 N2 Ru2 131.4(3) . . ?
C9 N2 N1 113.5(4) . . ?
N4 N3 Ru1 113.6(2) . . ?
C2 N3 Ru1 132.3(3) . . ?
C2 N3 N4 113.3(3) . . ?
C1 N4 N3 110.5(3) . . ?
O1 C1 N4 125.9(4) . . ?
O1 C1 C31 116.6(4) . . ?
N4 C1 C31 117.5(4) . . ?
N3 C2 C3 125.0(4) . . ?
N3 C2 C9 119.5(4) . . ?
C3 C2 C9 115.2(4) . . ?
C4 C3 C2 119.6(5) . . ?
C8 C3 C2 121.4(4) . . ?
C8 C3 C4 118.6(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(6) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(7) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 C7 120.9(6) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N2 C9 C2 119.7(4) . . ?
N2 C9 C25 123.1(4) . . ?
C25 C9 C2 116.9(4) . . ?
O3 C10 N1 126.8(4) . . ?
O3 C10 C11 115.4(4) . . ?
N1 C10 C11 117.7(5) . . ?
O4 C11 C10 122.1(5) . . ?
O4 C11 C14 109.4(5) . . ?
C14 C11 C10 128.4(6) . . ?
O4 C12 H12 125.9 . . ?
C13 C12 O4 108.2(7) . . ?
C13 C12 H12 125.9 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.4(7) . . ?
C14 C13 H13 126.3 . . ?
C11 C14 C13 108.3(7) . . ?
C11 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
Ru2 C15 H15 118.5 . . ?
C16 C15 Ru2 69.0(3) . . ?
C16 C15 H15 118.5 . . ?
C23 C15 Ru2 73.2(3) . . ?
C23 C15 H15 118.5 . . ?
C23 C15 C16 121.4(5) . . ?
Ru2 C16 H16 119.6 . . ?
C15 C16 Ru2 73.0(3) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.3(6) . . ?
C17 C16 Ru2 72.1(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 Ru2 69.6(3) . . ?
C16 C17 C18 127.1(7) . . ?
C16 C17 C21 116.7(6) . . ?
C18 C17 Ru2 126.9(5) . . ?
C21 C17 Ru2 70.6(3) . . ?
C21 C17 C18 116.1(6) . . ?
C17 C18 H18 106.3 . . ?
C19 C18 C17 109.8(7) . . ?
C19 C18 H18 106.3 . . ?
C20 C18 C17 115.0(7) . . ?
C20 C18 H18 106.3 . . ?
C20 C18 C19 112.4(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Ru2 C21 H21 118.0 . . ?
C17 C21 Ru2 70.8(3) . . ?
C17 C21 H21 118.0 . . ?
C22 C21 Ru2 72.9(3) . . ?
C22 C21 C17 122.5(6) . . ?
C22 C21 H21 118.0 . . ?
Ru2 C22 H22 119.7 . . ?
C21 C22 Ru2 70.5(3) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 119.6(6) . . ?
C23 C22 Ru2 72.2(3) . . ?
C23 C22 H22 119.7 . . ?
C15 C23 Ru2 70.5(3) . . ?
C15 C23 C22 119.4(6) . . ?
C15 C23 C24 122.5(7) . . ?
C22 C23 Ru2 70.5(3) . . ?
C22 C23 C24 117.9(7) . . ?
C24 C23 Ru2 127.9(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C9 120.3(4) . . ?
C30 C25 C9 119.9(4) . . ?
C30 C25 C26 119.7(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.6(5) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
O2 C31 C1 129.1(5) . . ?
C32 C31 O2 110.9(5) . . ?
C32 C31 C1 120.1(5) . . ?
C31 C32 H32 127.0 . . ?
C31 C32 C33 106.0(6) . . ?
C33 C32 H32 127.0 . . ?
C32 C33 H33 124.6 . . ?
C34 C33 C32 110.8(7) . . ?
C34 C33 H33 124.6 . . ?
O2 C34 H34 126.3 . . ?
C33 C34 O2 107.3(6) . . ?
C33 C34 H34 126.3 . . ?
Ru1 C35 H35 119.0 . . ?
C36 C35 Ru1 72.2(3) . . ?
C36 C35 H35 119.0 . . ?
C36 C35 C40 121.0(5) . . ?
C40 C35 Ru1 71.8(3) . . ?
C40 C35 H35 119.0 . . ?
C35 C36 Ru1 70.1(3) . . ?
C35 C36 C37 117.4(5) . . ?
C35 C36 C42 124.9(5) . . ?
C37 C36 Ru1 70.5(3) . . ?
C37 C36 C42 117.6(5) . . ?
C42 C36 Ru1 128.1(4) . . ?
Ru1 C37 H37 118.9 . . ?
C36 C37 Ru1 71.1(3) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 Ru1 71.7(3) . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37 118.9 . . ?
Ru1 C38 H38 118.5 . . ?
C37 C38 Ru1 71.1(3) . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 121.7(5) . . ?
C39 C38 Ru1 72.2(3) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 Ru1 70.4(3) . . ?
C38 C39 C41 120.5(5) . . ?
C40 C39 Ru1 70.4(3) . . ?
C40 C39 C38 118.1(5) . . ?
C40 C39 C41 121.4(5) . . ?
C41 C39 Ru1 129.2(4) . . ?
Ru1 C40 H40 118.8 . . ?
C35 C40 Ru1 69.9(3) . . ?
C35 C40 H40 118.8 . . ?
C39 C40 Ru1 72.3(3) . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 H40 118.8 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C42 H42 106.8 . . ?
C43 C42 C36 113.2(5) . . ?
C43 C42 H42 106.8 . . ?
C43 C42 C44 113.1(7) . . ?
C44 C42 C36 109.7(6) . . ?
C44 C42 H42 106.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 2.4094(13) . ?
Ru1 O1 2.058(3) . ?
Ru1 N3 2.100(3) . ?
Ru1 C35 2.158(4) . ?
Ru1 C36 2.185(5) . ?
Ru1 C37 2.176(4) . ?
Ru1 C38 2.183(4) . ?
Ru1 C39 2.207(5) . ?
Ru1 C40 2.183(4) . ?
Ru2 Cl2 2.4127(15) . ?
Ru2 O3 2.062(3) . ?
Ru2 N2 2.092(4) . ?
Ru2 C15 2.190(5) . ?
Ru2 C16 2.139(5) . ?
Ru2 C17 2.173(6) . ?
Ru2 C21 2.170(5) . ?
Ru2 C22 2.201(6) . ?
Ru2 C23 2.224(6) . ?
O1 C1 1.282(5) . ?
O2 C31 1.350(7) . ?
O2 C34 1.425(9) . ?
O3 C10 1.281(6) . ?
O4 C11 1.332(8) . ?
O4 C12 1.403(8) . ?
N1 N2 1.407(5) . ?
N1 C10 1.298(6) . ?
N2 C9 1.294(5) . ?
N3 N4 1.411(5) . ?
N3 C2 1.296(5) . ?
N4 C1 1.311(6) . ?
C1 C31 1.458(6) . ?
C2 C3 1.469(6) . ?
C2 C9 1.502(6) . ?
C3 C4 1.393(7) . ?
C3 C8 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.367(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C25 1.481(6) . ?
C10 C11 1.467(6) . ?
C11 C14 1.335(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.325(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.411(9) . ?
C15 C23 1.376(9) . ?
C16 H16 0.9800 . ?
C16 C17 1.415(8) . ?
C17 C18 1.522(10) . ?
C17 C21 1.434(9) . ?
C18 H18 0.9800 . ?
C18 C19 1.500(11) . ?
C18 C20 1.450(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.373(9) . ?
C22 H22 0.9800 . ?
C22 C23 1.417(9) . ?
C23 C24 1.532(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.390(7) . ?
C25 C30 1.387(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.339(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.302(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.405(7) . ?
C35 C40 1.421(7) . ?
C36 C37 1.435(7) . ?
C36 C42 1.530(8) . ?
C37 H37 0.9800 . ?
C37 C38 1.391(7) . ?
C38 H38 0.9800 . ?
C38 C39 1.408(7) . ?
C39 C40 1.404(7) . ?
C39 C41 1.504(8) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C43 1.505(10) . ?
C42 C44 1.518(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 N4 4.7(6) . . . . ?
Ru1 O1 C1 C31 -175.0(3) . . . . ?
Ru1 N3 N4 C1 -9.9(4) . . . . ?
Ru1 N3 C2 C3 22.8(6) . . . . ?
Ru1 N3 C2 C9 -162.8(3) . . . . ?
Ru1 C35 C36 C37 53.9(4) . . . . ?
Ru1 C35 C36 C42 -123.2(5) . . . . ?
Ru1 C35 C40 C39 -53.4(4) . . . . ?
Ru1 C36 C37 C38 53.7(4) . . . . ?
Ru1 C36 C42 C43 -74.5(7) . . . . ?
Ru1 C36 C42 C44 158.2(6) . . . . ?
Ru1 C37 C38 C39 53.9(4) . . . . ?
Ru1 C38 C39 C40 53.6(4) . . . . ?
Ru1 C38 C39 C41 -124.7(5) . . . . ?
Ru1 C39 C40 C35 52.4(4) . . . . ?
Ru2 O3 C10 N1 0.6(7) . . . . ?
Ru2 O3 C10 C11 -178.0(4) . . . . ?
Ru2 N2 C9 C2 -173.3(3) . . . . ?
Ru2 N2 C9 C25 13.3(6) . . . . ?
Ru2 C15 C16 C17 56.6(5) . . . . ?
Ru2 C15 C23 C22 -52.6(5) . . . . ?
Ru2 C15 C23 C24 123.1(7) . . . . ?
Ru2 C16 C17 C18 -121.4(7) . . . . ?
Ru2 C16 C17 C21 54.3(5) . . . . ?
Ru2 C17 C18 C19 173.3(7) . . . . ?
Ru2 C17 C18 C20 -58.7(10) . . . . ?
Ru2 C17 C21 C22 53.8(5) . . . . ?
Ru2 C21 C22 C23 55.0(5) . . . . ?
Ru2 C22 C23 C15 52.7(5) . . . . ?
Ru2 C22 C23 C24 -123.3(6) . . . . ?
O1 C1 C31 O2 -166.3(5) . . . . ?
O1 C1 C31 C32 15.2(8) . . . . ?
O2 C31 C32 C33 0.9(9) . . . . ?
O3 C10 C11 O4 -155.9(5) . . . . ?
O3 C10 C11 C14 24.8(9) . . . . ?
O4 C11 C14 C13 -1.0(8) . . . . ?
O4 C12 C13 C14 -4.3(10) . . . . ?
N1 N2 C9 C2 1.2(6) . . . . ?
N1 N2 C9 C25 -172.1(4) . . . . ?
N1 C10 C11 O4 25.4(8) . . . . ?
N1 C10 C11 C14 -153.9(6) . . . . ?
N2 N1 C10 O3 1.3(7) . . . . ?
N2 N1 C10 C11 179.8(4) . . . . ?
N2 C9 C25 C26 -127.6(5) . . . . ?
N2 C9 C25 C30 55.1(6) . . . . ?
N3 N4 C1 O1 3.6(6) . . . . ?
N3 N4 C1 C31 -176.6(4) . . . . ?
N3 C2 C3 C4 -144.3(5) . . . . ?
N3 C2 C3 C8 43.1(7) . . . . ?
N3 C2 C9 N2 85.4(5) . . . . ?
N3 C2 C9 C25 -100.8(5) . . . . ?
N4 N3 C2 C3 -168.3(4) . . . . ?
N4 N3 C2 C9 6.1(5) . . . . ?
N4 C1 C31 O2 13.9(8) . . . . ?
N4 C1 C31 C32 -164.5(5) . . . . ?
C1 C31 C32 C33 179.6(6) . . . . ?
C2 N3 N4 C1 179.0(4) . . . . ?
C2 C3 C4 C5 -174.6(6) . . . . ?
C2 C3 C8 C7 175.1(5) . . . . ?
C2 C9 C25 C26 58.9(6) . . . . ?
C2 C9 C25 C30 -118.5(5) . . . . ?
C3 C2 C9 N2 -99.7(5) . . . . ?
C3 C2 C9 C25 74.1(5) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C3 C8 C7 2.5(8) . . . . ?
C4 C5 C6 C7 0.1(14) . . . . ?
C5 C6 C7 C8 0.5(13) . . . . ?
C6 C7 C8 C3 -1.9(10) . . . . ?
C8 C3 C4 C5 -1.8(9) . . . . ?
C9 C2 C3 C4 41.1(6) . . . . ?
C9 C2 C3 C8 -131.5(5) . . . . ?
C9 C25 C26 C27 179.6(5) . . . . ?
C9 C25 C30 C29 -179.9(5) . . . . ?
C10 N1 N2 Ru2 -2.4(5) . . . . ?
C10 N1 N2 C9 -177.9(4) . . . . ?
C10 C11 C14 C13 178.4(6) . . . . ?
C11 O4 C12 C13 3.8(9) . . . . ?
C12 O4 C11 C10 178.9(6) . . . . ?
C12 O4 C11 C14 -1.7(8) . . . . ?
C12 C13 C14 C11 3.3(10) . . . . ?
C15 C16 C17 Ru2 -57.0(4) . . . . ?
C15 C16 C17 C18 -178.5(6) . . . . ?
C15 C16 C17 C21 -2.7(8) . . . . ?
C16 C15 C23 Ru2 51.4(5) . . . . ?
C16 C15 C23 C22 -1.2(8) . . . . ?
C16 C15 C23 C24 174.6(6) . . . . ?
C16 C17 C18 C19 -95.5(9) . . . . ?
C16 C17 C18 C20 32.5(11) . . . . ?
C16 C17 C21 Ru2 -53.8(4) . . . . ?
C16 C17 C21 C22 0.0(8) . . . . ?
C17 C21 C22 Ru2 -52.9(5) . . . . ?
C17 C21 C22 C23 2.1(9) . . . . ?
C18 C17 C21 Ru2 122.5(6) . . . . ?
C18 C17 C21 C22 176.3(6) . . . . ?
C21 C17 C18 C19 88.7(9) . . . . ?
C21 C17 C18 C20 -143.3(8) . . . . ?
C21 C22 C23 Ru2 -54.1(5) . . . . ?
C21 C22 C23 C15 -1.5(9) . . . . ?
C21 C22 C23 C24 -177.5(6) . . . . ?
C23 C15 C16 Ru2 -53.3(5) . . . . ?
C23 C15 C16 C17 3.4(8) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C25 C30 C29 2.7(7) . . . . ?
C26 C27 C28 C29 0.4(9) . . . . ?
C27 C28 C29 C30 -0.8(9) . . . . ?
C28 C29 C30 C25 -0.8(9) . . . . ?
C30 C25 C26 C27 -3.1(7) . . . . ?
C31 O2 C34 C33 1.6(9) . . . . ?
C31 C32 C33 C34 0.1(11) . . . . ?
C32 C33 C34 O2 -1.1(12) . . . . ?
C34 O2 C31 C1 179.9(6) . . . . ?
C34 O2 C31 C32 -1.5(8) . . . . ?
C35 C36 C37 Ru1 -53.7(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C35 C36 C42 C43 16.7(8) . . . . ?
C35 C36 C42 C44 -110.7(7) . . . . ?
C36 C35 C40 Ru1 55.0(4) . . . . ?
C36 C35 C40 C39 1.6(7) . . . . ?
C36 C37 C38 Ru1 -53.5(4) . . . . ?
C36 C37 C38 C39 0.4(7) . . . . ?
C37 C36 C42 C43 -160.5(6) . . . . ?
C37 C36 C42 C44 72.2(7) . . . . ?
C37 C38 C39 Ru1 -53.4(4) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C37 C38 C39 C41 -178.1(5) . . . . ?
C38 C39 C40 Ru1 -53.5(4) . . . . ?
C38 C39 C40 C35 -1.2(7) . . . . ?
C40 C35 C36 Ru1 -54.8(4) . . . . ?
C40 C35 C36 C37 -0.9(7) . . . . ?
C40 C35 C36 C42 -178.1(5) . . . . ?
C41 C39 C40 Ru1 124.7(5) . . . . ?
C41 C39 C40 C35 177.1(5) . . . . ?
C42 C36 C37 Ru1 123.6(4) . . . . ?
C42 C36 C37 C38 177.3(4) . . . . ?
