#------------------------------------------------------------------------------
#$Date: 2022-03-31 13:10:14 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565806.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_1565806
loop_
_publ_author_name
'Li, Guo-Qiang'
'Chen, Chong'
'Ji, Jiao'
'Jia, Ai-Quan'
'Zhang, Qian-Feng'
_publ_section_title
;
 Ruthenium(II) complexes with α- or β-dithionaphthoato ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119173
_journal_paper_doi               10.1016/j.ica.2019.119173
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C33.5 H23 Cl N4 O2.5 Ru S2'
_chemical_formula_weight         722.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.024(3)
_cell_angle_beta                 100.705(3)
_cell_angle_gamma                115.490(4)
_cell_formula_units_Z            4
_cell_length_a                   15.149(3)
_cell_length_b                   16.435(3)
_cell_length_c                   17.010(3)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.37
_cell_volume                     3440.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21735
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.435
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    0.691
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         14140
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9353
_reflns_number_total             14140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_depositor_comments
;

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C67 H46 Cl2 N8 O5 Ru2 S4'
_cod_original_formula_weight         1444.40
_cod_original_formula_units_Z            2
_cod_database_code               1565806
_shelx_shelxl_version_number     2014/7
_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   0.857
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.52962(3) 0.43011(3) 0.24940(2) 0.03865(13) Uani 1 1 d . . . . .
S1 S 0.54874(12) 0.48482(9) 0.13586(8) 0.0513(4) Uani 1 1 d . . . . .
S2 S 0.58470(10) 0.59965(8) 0.30534(8) 0.0452(3) Uani 1 1 d . . . . .
N1 N 0.6842(3) 0.4708(3) 0.2995(3) 0.0457(10) Uani 1 1 d . . . . .
N2 N 0.5389(3) 0.4153(3) 0.3675(2) 0.0375(9) Uani 1 1 d . . . . .
N3 N 0.4761(3) 0.2822(3) 0.1795(3) 0.0448(10) Uani 1 1 d . . . . .
N4 N 0.3700(3) 0.3725(3) 0.2051(3) 0.0457(10) Uani 1 1 d . . . . .
C1 C 0.5944(4) 0.6007(3) 0.2079(3) 0.0461(12) Uani 1 1 d . . . . .
C2 C 0.6344(4) 0.6850(3) 0.1832(3) 0.0473(13) Uani 1 1 d . . . . .
C3 C 0.5830(5) 0.6710(4) 0.1006(4) 0.0622(17) Uani 1 1 d . . . . .
H3 H 0.5246 0.6098 0.0641 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6159(6) 0.7458(5) 0.0696(4) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.5784 0.7340 0.0138 0.092 Uiso 1 1 calc R U . . .
C5 C 0.7021(6) 0.8353(4) 0.1206(4) 0.0692(19) Uani 1 1 d . . . . .
H5 H 0.7243 0.8842 0.0992 0.083 Uiso 1 1 calc R U . . .
C6 C 0.7581(4) 0.8542(4) 0.2058(4) 0.0506(13) Uani 1 1 d . . . . .
C7 C 0.8483(5) 0.9472(4) 0.2595(4) 0.0604(16) Uani 1 1 d . . . . .
H7 H 0.8702 0.9962 0.2383 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9034(5) 0.9660(4) 0.3413(4) 0.0627(16) Uani 1 1 d . . . . .
H8 H 0.9622 1.0276 0.3760 0.075 Uiso 1 1 calc R U . . .
C9 C 0.8717(4) 0.8928(4) 0.3730(4) 0.0574(15) Uani 1 1 d . . . . .
H9 H 0.9095 0.9061 0.4293 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7859(4) 0.8013(4) 0.3231(3) 0.0479(13) Uani 1 1 d . . . . .
H10 H 0.7678 0.7531 0.3454 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7250(4) 0.7790(3) 0.2392(3) 0.0471(13) Uani 1 1 d . . . . .
C12 C 0.7546(4) 0.4935(4) 0.2593(4) 0.0619(15) Uani 1 1 d . . . . .
H12 H 0.7337 0.4931 0.2042 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8565(5) 0.5173(4) 0.2960(5) 0.0706(18) Uani 1 1 d . . . . .
H13 H 0.9015 0.5279 0.2645 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8899(5) 0.5249(4) 0.3799(5) 0.0660(17) Uani 1 1 d . . . . .
H14 H 0.9588 0.5433 0.4069 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8215(4) 0.5052(4) 0.4235(4) 0.0562(14) Uani 1 1 d . . . . .
H15 H 0.8435 0.5110 0.4806 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7172(4) 0.4762(3) 0.3813(3) 0.0441(12) Uani 1 1 d . . . . .
C17 C 0.6350(4) 0.4452(3) 0.4202(3) 0.0406(11) Uani 1 1 d . . . . .
C18 C 0.6537(4) 0.4459(4) 0.5034(4) 0.0536(14) Uani 1 1 d . . . . .
H18 H 0.7211 0.4688 0.5390 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5727(5) 0.4128(4) 0.5325(4) 0.0584(15) Uani 1 1 d . . . . .
H19 H 0.5836 0.4113 0.5875 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4755(5) 0.3821(4) 0.4798(4) 0.0567(15) Uani 1 1 d . . . . .
H20 H 0.4193 0.3602 0.4989 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4607(4) 0.3835(3) 0.3978(3) 0.0447(12) Uani 1 1 d . . . . .
H21 H 0.3936 0.3614 0.3622 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5340(5) 0.2419(4) 0.1661(4) 0.0570(14) Uani 1 1 d . . . . .
H22 H 0.6062 0.2822 0.1916 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4940(6) 0.1448(4) 0.1172(4) 0.0714(18) Uani 1 1 d . . . . .
H23 H 0.5374 0.1188 0.1116 0.086 Uiso 1 1 calc R U . . .
C24 C 0.3886(6) 0.0869(4) 0.0767(4) 0.073(2) Uani 1 1 d . . . . .
H24 H 0.3597 0.0211 0.0407 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3246(5) 0.1239(4) 0.0882(4) 0.0622(16) Uani 1 1 d . . . . .
H25 H 0.2524 0.0841 0.0613 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3707(4) 0.2235(3) 0.1417(3) 0.0455(12) Uani 1 1 d . . . . .
C27 C 0.3117(4) 0.2729(4) 0.1578(3) 0.0488(13) Uani 1 1 d . . . . .
C28 C 0.2031(5) 0.2250(5) 0.1300(4) 0.0699(18) Uani 1 1 d . . . . .
H28 H 0.1635 0.1574 0.0974 0.084 Uiso 1 1 calc R U . . .
C29 C 0.1551(5) 0.2766(5) 0.1503(5) 0.079(2) Uani 1 1 d . . . . .
H29 H 0.0826 0.2444 0.1318 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2122(5) 0.3747(5) 0.1973(4) 0.0711(18) Uani 1 1 d . . . . .
H30 H 0.1801 0.4107 0.2130 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3197(4) 0.4205(4) 0.2214(4) 0.0584(15) Uani 1 1 d . . . . .
H31 H 0.3588 0.4886 0.2506 0.070 Uiso 1 1 calc R U . . .
Ru2 Ru 0.28156(3) 0.04354(3) 0.37554(3) 0.04096(13) Uani 1 1 d . . . . .
S3 S 0.42090(11) 0.14637(9) 0.33926(10) 0.0499(3) Uani 1 1 d . . . . .
S4 S 0.37675(11) -0.03604(10) 0.34259(10) 0.0558(4) Uani 1 1 d . . . . .
N5 N 0.3599(3) 0.0941(3) 0.5066(3) 0.0468(10) Uani 1 1 d . . . . .
N6 N 0.1776(3) -0.0599(3) 0.4094(3) 0.0464(10) Uani 1 1 d . . . . .
N7 N 0.2097(3) 0.1268(3) 0.3881(3) 0.0383(9) Uani 1 1 d . . . . .
N8 N 0.1852(3) -0.0088(3) 0.2489(3) 0.0482(10) Uani 1 1 d . . . . .
C32 C 0.4533(4) 0.0583(4) 0.3199(4) 0.0499(13) Uani 1 1 d . . . . .
C33 C 0.5320(4) 0.0570(4) 0.2789(4) 0.0526(13) Uani 1 1 d . . . . .
C34 C 0.6374(4) 0.1370(4) 0.3154(4) 0.0523(13) Uani 1 1 d . . . . .
C35 C 0.6781(5) 0.2158(4) 0.3947(4) 0.0642(16) Uani 1 1 d . . . . .
H35 H 0.6361 0.2186 0.4276 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7811(5) 0.2903(5) 0.4249(5) 0.0760(19) Uani 1 1 d . . . . .
H36 H 0.8071 0.3429 0.4782 0.091 Uiso 1 1 calc R U . . .
C37 C 0.8456(6) 0.2892(6) 0.3793(6) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.9141 0.3413 0.4008 0.096 Uiso 1 1 calc R U . . .
C38 C 0.8105(6) 0.2129(6) 0.3031(6) 0.088(2) Uani 1 1 d . . . . .
H38 H 0.8557 0.2123 0.2730 0.106 Uiso 1 1 calc R U . . .
C39 C 0.7053(5) 0.1329(5) 0.2678(4) 0.0616(16) Uani 1 1 d . . . . .
C40 C 0.6668(6) 0.0488(5) 0.1900(4) 0.0706(18) Uani 1 1 d . . . . .
H40 H 0.7110 0.0456 0.1594 0.085 Uiso 1 1 calc R U . . .
C41 C 0.5695(6) -0.0250(5) 0.1601(5) 0.0736(18) Uani 1 1 d . . . . .
H41 H 0.5468 -0.0795 0.1092 0.088 Uiso 1 1 calc R U . . .
C42 C 0.4993(5) -0.0231(4) 0.2036(4) 0.0573(14) Uani 1 1 d . . . . .
H42 H 0.4310 -0.0757 0.1814 0.069 Uiso 1 1 calc R U . . .
C43 C 0.0853(4) -0.1392(4) 0.3545(4) 0.0596(15) Uani 1 1 d . . . . .
H43 H 0.0611 -0.1468 0.2971 0.072 Uiso 1 1 calc R U . . .
C44 C 0.0257(5) -0.2093(5) 0.3807(5) 0.0729(19) Uani 1 1 d . . . . .
H44 H -0.0389 -0.2625 0.3416 0.088 Uiso 1 1 calc R U . . .
C45 C 0.0610(5) -0.2014(5) 0.4643(5) 0.075(2) Uani 1 1 d . . . . .
H45 H 0.0223 -0.2504 0.4815 0.090 Uiso 1 1 calc R U . . .
C46 C 0.1553(5) -0.1190(4) 0.5231(5) 0.0677(17) Uani 1 1 d . . . . .
H46 H 0.1800 -0.1107 0.5807 0.081 Uiso 1 1 calc R U . . .
C47 C 0.2118(4) -0.0492(4) 0.4934(4) 0.0476(13) Uani 1 1 d . . . . .
C48 C 0.3121(4) 0.0401(4) 0.5494(4) 0.0462(12) Uani 1 1 d . . . . .
C49 C 0.3557(5) 0.0707(5) 0.6385(4) 0.0621(16) Uani 1 1 d . . . . .
H49 H 0.3217 0.0326 0.6666 0.075 Uiso 1 1 calc R U . . .
C50 C 0.4491(5) 0.1573(5) 0.6858(4) 0.0683(17) Uani 1 1 d . . . . .
H50 H 0.4788 0.1783 0.7458 0.082 Uiso 1 1 calc R U . . .
C51 C 0.4973(5) 0.2119(5) 0.6429(4) 0.0659(17) Uani 1 1 d . . . . .
H51 H 0.5599 0.2715 0.6735 0.079 Uiso 1 1 calc R U . . .
C52 C 0.4521(4) 0.1776(4) 0.5545(4) 0.0577(15) Uani 1 1 d . . . . .
H52 H 0.4872 0.2141 0.5258 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1763(5) -0.0792(4) 0.1796(4) 0.0645(16) Uani 1 1 d . . . . .
H53 H 0.2180 -0.1063 0.1881 0.077 Uiso 1 1 calc R U . . .
C54 C 0.1086(6) -0.1132(5) 0.0967(4) 0.077(2) Uani 1 1 d . . . . .
H54 H 0.1035 -0.1632 0.0506 0.092 Uiso 1 1 calc R U . . .
C55 C 0.0484(6) -0.0716(5) 0.0835(4) 0.0744(19) Uani 1 1 d . . . . .
H55 H 0.0027 -0.0922 0.0280 0.089 Uiso 1 1 calc R U . . .
C56 C 0.0572(5) 0.0011(4) 0.1539(4) 0.0594(15) Uani 1 1 d . . . . .
H56 H 0.0162 0.0291 0.1462 0.071 Uiso 1 1 calc R U . . .
C57 C 0.1261(4) 0.0324(4) 0.2353(3) 0.0457(12) Uani 1 1 d . . . . .
C58 C 0.1441(4) 0.1120(3) 0.3128(3) 0.0390(11) Uani 1 1 d . . . . .
C59 C 0.0996(4) 0.1701(4) 0.3104(4) 0.0483(12) Uani 1 1 d . . . . .
H59 H 0.0561 0.1594 0.2576 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1200(4) 0.2429(4) 0.3860(4) 0.0594(15) Uani 1 1 d . . . . .
H60 H 0.0918 0.2831 0.3855 0.071 Uiso 1 1 calc R U . . .
C61 C 0.1833(4) 0.2553(4) 0.4631(4) 0.0515(13) Uani 1 1 d . . . . .
H61 H 0.1968 0.3034 0.5155 0.062 Uiso 1 1 calc R U . . .
C62 C 0.2269(4) 0.1970(4) 0.4632(3) 0.0455(12) Uani 1 1 d . . . . .
H62 H 0.2689 0.2061 0.5159 0.055 Uiso 1 1 calc R U . . .
O3S O 0.2549(5) 0.6018(4) 0.2993(5) 0.131(2) Uani 1 1 d . . . . .
C4S C 0.1964(17) 0.6304(15) 0.2297(19) 0.307(14) Uani 1 1 d . . . . .
O2S O 0.7411(9) 0.2427(14) 0.0784(14) 0.302(11) Uani 1 1 d . . . . .
Cl1 Cl 0.08588(12) 0.45667(14) 0.35215(11) 0.0782(5) Uani 1 1 d . . . . .
Cl2 Cl 0.88310(11) 0.08630(11) 0.10481(9) 0.0587(4) Uani 1 1 d . . . . .
O1S O 0.9449(6) 0.3572(5) 0.0703(5) 0.143(3) Uani 1 1 d . . . . .
O2W O 0.8868(9) 0.6750(10) 0.1391(8) 0.294(7) Uani 1 1 d D . . . .
C1S C 0.9265(13) 0.3106(8) 0.1464(8) 0.173(6) Uani 1 1 d . . . . .
C5S C 0.188(2) 0.6994(19) 0.309(2) 0.43(2) Uani 1 1 d . . . . .
C2S C 0.808(3) 0.354(3) 0.078(2) 0.50(4) Uani 1 1 d . . . . .
O1W O 0.7225(10) 0.5551(14) -0.0210(8) 0.386(11) Uani 1 1 d D . . . .
C3S C 0.710(3) 0.2956(15) 0.030(3) 0.64(5) Uani 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'
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'
S S 0.1246 0.1234 '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
N1 Ru1 N4 171.54(16) . .
N1 Ru1 N2 78.19(16) . .
N4 Ru1 N2 95.68(16) . .
N1 Ru1 N3 95.57(17) . .
N4 Ru1 N3 78.82(17) . .
N2 Ru1 N3 93.27(15) . .
N1 Ru1 S1 94.94(13) . .
N4 Ru1 S1 92.19(12) . .
N2 Ru1 S1 166.82(10) . .
N3 Ru1 S1 98.63(12) . .
N1 Ru1 S2 87.62(12) . .
N4 Ru1 S2 98.95(12) . .
N2 Ru1 S2 96.40(10) . .
N3 Ru1 S2 170.26(12) . .
S1 Ru1 S2 71.88(4) . .
C1 S1 Ru1 89.06(18) . .
C1 S2 Ru1 88.78(17) . .
C12 N1 C16 117.6(5) . .
C12 N1 Ru1 126.4(4) . .
C16 N1 Ru1 116.0(3) . .
C21 N2 C17 117.2(4) . .
C21 N2 Ru1 126.6(3) . .
C17 N2 Ru1 116.1(3) . .
C22 N3 C26 118.2(4) . .
C22 N3 Ru1 126.7(4) . .
C26 N3 Ru1 115.1(3) . .
C31 N4 C27 117.9(5) . .
C31 N4 Ru1 127.1(3) . .
C27 N4 Ru1 114.9(4) . .
C2 C1 S2 128.6(4) . .
C2 C1 S1 121.5(4) . .
S2 C1 S1 109.9(3) . .
C3 C2 C11 118.9(5) . .
C3 C2 C1 117.4(4) . .
C11 C2 C1 123.6(5) . .
C2 C3 C4 122.2(5) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C5 C4 C3 120.4(6) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.1(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.6(5) . .
C5 C6 C11 120.4(5) . .
C7 C6 C11 119.0(5) . .
C8 C7 C6 121.2(5) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 119.6(5) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 121.4(5) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 121.2(5) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C6 117.6(5) . .
C10 C11 C2 124.3(5) . .
C6 C11 C2 118.0(5) . .
N1 C12 C13 123.3(6) . .
N1 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
C14 C13 C12 118.5(6) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
C15 C14 C13 119.7(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.3(6) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
N1 C16 C15 121.5(5) . .
N1 C16 C17 115.1(4) . .
C15 C16 C17 123.4(5) . .
N2 C17 C18 122.2(5) . .
N2 C17 C16 114.3(4) . .
C18 C17 C16 123.6(5) . .
C19 C18 C17 119.4(5) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 118.9(5) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
C19 C20 C21 119.6(5) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
N2 C21 C20 122.6(5) . .
N2 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
N3 C22 C23 123.8(6) . .
N3 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C22 C23 C24 117.9(6) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C25 C24 C23 121.1(6) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C26 118.0(6) . .
C24 C25 H25 121.0 . .
C26 C25 H25 121.0 . .
N3 C26 C25 121.0(5) . .
N3 C26 C27 115.3(4) . .
C25 C26 C27 123.6(5) . .
N4 C27 C28 120.0(6) . .
N4 C27 C26 115.8(4) . .
C28 C27 C26 124.3(5) . .
C29 C28 C27 120.2(6) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C30 C29 C28 120.1(6) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 118.3(7) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
N4 C31 C30 123.6(5) . .
N4 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
N5 Ru2 N8 171.98(17) . .
N5 Ru2 N6 78.15(17) . .
N8 Ru2 N6 96.44(17) . .
N5 Ru2 N7 96.39(16) . .
N8 Ru2 N7 77.94(16) . .
N6 Ru2 N7 93.93(15) . .
N5 Ru2 S4 90.15(12) . .
N8 Ru2 S4 96.42(13) . .
N6 Ru2 S4 96.74(12) . .
N7 Ru2 S4 168.44(11) . .
N5 Ru2 S3 98.45(12) . .
N8 Ru2 S3 87.99(12) . .
N6 Ru2 S3 168.40(12) . .
N7 Ru2 S3 97.49(11) . .
S4 Ru2 S3 72.05(5) . .
C32 S3 Ru2 87.76(18) . .
C32 S4 Ru2 88.19(19) . .
C52 N5 C48 117.0(5) . .
C52 N5 Ru2 126.1(4) . .
C48 N5 Ru2 116.8(3) . .
C43 N6 C47 118.5(5) . .
C43 N6 Ru2 125.7(4) . .
C47 N6 Ru2 115.5(3) . .
C62 N7 C58 118.1(4) . .
C62 N7 Ru2 126.0(3) . .
C58 N7 Ru2 115.8(3) . .
C53 N8 C57 117.8(5) . .
C53 N8 Ru2 125.8(4) . .
C57 N8 Ru2 116.4(3) . .
C33 C32 S3 125.1(4) . .
C33 C32 S4 122.7(4) . .
S3 C32 S4 111.9(3) . .
C42 C33 C34 120.9(5) . .
C42 C33 C32 117.9(5) . .
C34 C33 C32 121.3(5) . .
C35 C34 C33 124.0(5) . .
C35 C34 C39 118.6(6) . .
C33 C34 C39 117.4(5) . .
C34 C35 C36 120.1(6) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C37 C36 C35 122.0(7) . .
C37 C36 H36 119.0 . .
C35 C36 H36 119.0 . .
C38 C37 C36 120.1(7) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 121.2(7) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C38 C39 C40 122.9(6) . .
C38 C39 C34 117.9(6) . .
C40 C39 C34 119.2(6) . .
C41 C40 C39 121.3(6) . .
C41 C40 H40 119.4 . .
C39 C40 H40 119.4 . .
C40 C41 C42 121.5(6) . .
C40 C41 H41 119.3 . .
C42 C41 H41 119.3 . .
C33 C42 C41 119.8(6) . .
C33 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
N6 C43 C44 121.9(6) . .
N6 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C43 C44 C45 120.3(6) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 119.0(6) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C45 C46 C47 118.2(6) . .
C45 C46 H46 120.9 . .
C47 C46 H46 120.9 . .
N6 C47 C46 122.0(5) . .
N6 C47 C48 115.1(4) . .
C46 C47 C48 122.9(5) . .
N5 C48 C49 121.3(5) . .
N5 C48 C47 114.1(5) . .
C49 C48 C47 124.6(5) . .
C50 C49 C48 120.2(6) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C49 C50 C51 118.7(6) . .
C49 C50 H50 120.7 . .
C51 C50 H50 120.7 . .
C52 C51 C50 118.9(6) . .
C52 C51 H51 120.5 . .
C50 C51 H51 120.5 . .
N5 C52 C51 123.8(6) . .
N5 C52 H52 118.1 . .
C51 C52 H52 118.1 . .
N8 C53 C54 123.4(6) . .
N8 C53 H53 118.3 . .
C54 C53 H53 118.3 . .
C53 C54 C55 118.5(6) . .
C53 C54 H54 120.8 . .
C55 C54 H54 120.8 . .
C56 C55 C54 118.8(6) . .
C56 C55 H55 120.6 . .
C54 C55 H55 120.6 . .
C57 C56 C55 120.3(6) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
N8 C57 C56 121.2(5) . .
N8 C57 C58 114.7(4) . .
C56 C57 C58 124.1(5) . .
N7 C58 C59 121.9(4) . .
N7 C58 C57 114.9(4) . .
C59 C58 C57 123.3(5) . .
C60 C59 C58 119.6(5) . .
C60 C59 H59 120.2 . .
C58 C59 H59 120.2 . .
C59 C60 C61 118.5(5) . .
C59 C60 H60 120.8 . .
C61 C60 H60 120.8 . .
C62 C61 C60 120.5(5) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
N7 C62 C61 121.4(5) . .
N7 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C5S C4S O3S 87.9(19) . .
C3S C2S O2S 59(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.062(4) .
Ru1 N4 2.067(4) .
Ru1 N2 2.076(4) .
Ru1 N3 2.081(4) .
Ru1 S1 2.3589(14) .
Ru1 S2 2.3676(13) .
S1 C1 1.695(5) .
S2 C1 1.695(5) .
N1 C12 1.347(7) .
N1 C16 1.352(7) .
N2 C21 1.336(6) .
N2 C17 1.349(6) .
N3 C22 1.323(7) .
N3 C26 1.359(6) .
N4 C31 1.324(7) .
N4 C27 1.367(6) .
C1 C2 1.468(7) .
C2 C3 1.377(8) .
C2 C11 1.433(7) .
C3 C4 1.402(8) .
C3 H3 0.9300 .
C4 C5 1.358(8) .
C4 H4 0.9300 .
C5 C6 1.408(8) .
C5 H5 0.9300 .
C6 C7 1.417(7) .
C6 C11 1.435(7) .
C7 C8 1.355(8) .
C7 H7 0.9300 .
C8 C9 1.388(8) .
C8 H8 0.9300 .
C9 C10 1.368(7) .
C9 H9 0.9300 .
C10 C11 1.398(7) .
C10 H10 0.9300 .
C12 C13 1.383(8) .
C12 H12 0.9300 .
C13 C14 1.375(9) .
C13 H13 0.9300 .
C14 C15 1.363(8) .
C14 H14 0.9300 .
C15 C16 1.407(7) .
C15 H15 0.9300 .
C16 C17 1.482(7) .
C17 C18 1.386(7) .
C18 C19 1.358(8) .
C18 H18 0.9300 .
C19 C20 1.358(8) .
C19 H19 0.9300 .
C20 C21 1.379(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.362(7) .
C22 H22 0.9300 .
C23 C24 1.361(9) .
C23 H23 0.9300 .
C24 C25 1.365(9) .
C24 H24 0.9300 .
C25 C26 1.397(7) .
C25 H25 0.9300 .
C26 C27 1.458(8) .
C27 C28 1.394(8) .
C28 C29 1.353(10) .
C28 H28 0.9300 .
C29 C30 1.348(9) .
C29 H29 0.9300 .
C30 C31 1.383(8) .
C30 H30 0.9300 .
C31 H31 0.9300 .
Ru2 N5 2.052(4) .
Ru2 N8 2.058(4) .
Ru2 N6 2.068(4) .
Ru2 N7 2.077(4) .
Ru2 S4 2.3713(15) .
Ru2 S3 2.3837(14) .
S3 C32 1.688(5) .
S4 C32 1.687(5) .
N5 C52 1.345(7) .
N5 C48 1.357(6) .
N6 C43 1.341(7) .
N6 C47 1.360(7) .
N7 C62 1.354(6) .
N7 C58 1.355(6) .
N8 C53 1.341(7) .
N8 C57 1.359(7) .
C32 C33 1.495(7) .
C33 C42 1.374(8) .
C33 C34 1.427(8) .
C34 C35 1.384(8) .
C34 C39 1.435(8) .
C35 C36 1.381(8) .
C35 H35 0.9300 .
C36 C37 1.359(10) .
C36 H36 0.9300 .
C37 C38 1.344(11) .
C37 H37 0.9300 .
C38 C39 1.426(9) .
C38 H38 0.9300 .
C39 C40 1.418(9) .
C40 C41 1.321(9) .
C40 H40 0.9300 .
C41 C42 1.410(8) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.371(8) .
C43 H43 0.9300 .
C44 C45 1.371(10) .
C44 H44 0.9300 .
C45 C46 1.390(9) .
C45 H45 0.9300 .
C46 C47 1.392(8) .
C46 H46 0.9300 .
C47 C48 1.463(7) .
C48 C49 1.381(8) .
C49 C50 1.373(9) .
C49 H49 0.9300 .
C50 C51 1.366(9) .
C50 H50 0.9300 .
C51 C52 1.366(8) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C54 1.373(9) .
C53 H53 0.9300 .
C54 C55 1.377(10) .
C54 H54 0.9300 .
C55 C56 1.375(8) .
C55 H55 0.9300 .
C56 C57 1.371(7) .
C56 H56 0.9300 .
C57 C58 1.460(7) .
C58 C59 1.390(7) .
C59 C60 1.367(7) .
C59 H59 0.9300 .
C60 C61 1.378(8) .
C60 H60 0.9300 .
C61 C62 1.377(7) .
C61 H61 0.9300 .
C62 H62 0.9300 .
O3S C4S 1.640(19) .
C4S C5S 1.57(3) .
O2S C2S 1.67(5) .
O1S C1S 1.684(13) .
C2S C3S 1.30(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ru1 S2 C1 C2 -174.5(5) . . . .
Ru1 S2 C1 S1 5.7(3) . . . .
Ru1 S1 C1 C2 174.5(4) . . . .
Ru1 S1 C1 S2 -5.8(3) . . . .
S2 C1 C2 C3 -141.2(5) . . . .
S1 C1 C2 C3 38.5(7) . . . .
S2 C1 C2 C11 40.7(8) . . . .
S1 C1 C2 C11 -139.6(5) . . . .
C11 C2 C3 C4 -0.5(9) . . . .
C1 C2 C3 C4 -178.7(6) . . . .
C2 C3 C4 C5 1.3(11) . . . .
C3 C4 C5 C6 -1.2(11) . . . .
C4 C5 C6 C7 179.8(6) . . . .
C4 C5 C6 C11 0.4(10) . . . .
C5 C6 C7 C8 -179.4(6) . . . .
C11 C6 C7 C8 0.0(8) . . . .
C6 C7 C8 C9 0.6(9) . . . .
C7 C8 C9 C10 0.4(9) . . . .
C8 C9 C10 C11 -2.0(9) . . . .
C9 C10 C11 C6 2.5(8) . . . .
C9 C10 C11 C2 179.9(5) . . . .
C5 C6 C11 C10 177.8(5) . . . .
C7 C6 C11 C10 -1.6(8) . . . .
C5 C6 C11 C2 0.3(8) . . . .
C7 C6 C11 C2 -179.0(5) . . . .
C3 C2 C11 C10 -177.6(5) . . . .
C1 C2 C11 C10 0.5(9) . . . .
C3 C2 C11 C6 -0.3(8) . . . .
C1 C2 C11 C6 177.8(5) . . . .
C16 N1 C12 C13 3.0(8) . . . .
Ru1 N1 C12 C13 -177.9(4) . . . .
N1 C12 C13 C14 -4.6(9) . . . .
C12 C13 C14 C15 2.5(9) . . . .
C13 C14 C15 C16 0.8(9) . . . .
C12 N1 C16 C15 0.6(7) . . . .
Ru1 N1 C16 C15 -178.6(4) . . . .
C12 N1 C16 C17 -176.8(4) . . . .
Ru1 N1 C16 C17 4.1(5) . . . .
C14 C15 C16 N1 -2.5(8) . . . .
C14 C15 C16 C17 174.7(5) . . . .
C21 N2 C17 C18 -1.8(7) . . . .
Ru1 N2 C17 C18 175.4(4) . . . .
C21 N2 C17 C16 178.0(4) . . . .
Ru1 N2 C17 C16 -4.9(5) . . . .
N1 C16 C17 N2 0.5(6) . . . .
C15 C16 C17 N2 -176.8(4) . . . .
N1 C16 C17 C18 -179.7(5) . . . .
C15 C16 C17 C18 3.0(8) . . . .
N2 C17 C18 C19 2.0(8) . . . .
C16 C17 C18 C19 -177.7(5) . . . .
C17 C18 C19 C20 -1.6(8) . . . .
C18 C19 C20 C21 1.0(8) . . . .
C17 N2 C21 C20 1.1(7) . . . .
Ru1 N2 C21 C20 -175.7(4) . . . .
C19 C20 C21 N2 -0.8(8) . . . .
C26 N3 C22 C23 -0.6(8) . . . .
Ru1 N3 C22 C23 -177.7(4) . . . .
N3 C22 C23 C24 2.9(10) . . . .
C22 C23 C24 C25 -3.1(10) . . . .
C23 C24 C25 C26 1.0(9) . . . .
C22 N3 C26 C25 -1.6(7) . . . .
Ru1 N3 C26 C25 175.9(4) . . . .
C22 N3 C26 C27 -179.0(5) . . . .
Ru1 N3 C26 C27 -1.5(5) . . . .
C24 C25 C26 N3 1.4(8) . . . .
C24 C25 C26 C27 178.5(5) . . . .
C31 N4 C27 C28 -1.3(8) . . . .
Ru1 N4 C27 C28 175.3(4) . . . .
C31 N4 C27 C26 -180.0(5) . . . .
Ru1 N4 C27 C26 -3.3(6) . . . .
N3 C26 C27 N4 3.2(7) . . . .
C25 C26 C27 N4 -174.1(5) . . . .
N3 C26 C27 C28 -175.4(5) . . . .
C25 C26 C27 C28 7.3(8) . . . .
N4 C27 C28 C29 -0.6(9) . . . .
C26 C27 C28 C29 178.0(6) . . . .
C27 C28 C29 C30 0.2(11) . . . .
C28 C29 C30 C31 1.9(10) . . . .
C27 N4 C31 C30 3.6(9) . . . .
Ru1 N4 C31 C30 -172.6(5) . . . .
C29 C30 C31 N4 -3.9(10) . . . .
Ru2 S3 C32 C33 170.8(5) . . . .
Ru2 S3 C32 S4 -3.2(3) . . . .
Ru2 S4 C32 C33 -170.9(5) . . . .
Ru2 S4 C32 S3 3.2(3) . . . .
S3 C32 C33 C42 -121.7(5) . . . .
S4 C32 C33 C42 51.6(7) . . . .
S3 C32 C33 C34 57.0(7) . . . .
S4 C32 C33 C34 -129.7(5) . . . .
C42 C33 C34 C35 -174.3(6) . . . .
C32 C33 C34 C35 7.1(8) . . . .
C42 C33 C34 C39 3.6(8) . . . .
C32 C33 C34 C39 -175.0(5) . . . .
C33 C34 C35 C36 -179.7(5) . . . .
C39 C34 C35 C36 2.4(9) . . . .
C34 C35 C36 C37 -0.3(10) . . . .
C35 C36 C37 C38 -1.5(11) . . . .
C36 C37 C38 C39 1.1(11) . . . .
C37 C38 C39 C40 -176.7(7) . . . .
C37 C38 C39 C34 0.9(10) . . . .
C35 C34 C39 C38 -2.6(8) . . . .
C33 C34 C39 C38 179.3(5) . . . .
C35 C34 C39 C40 175.0(6) . . . .
C33 C34 C39 C40 -3.0(8) . . . .
C38 C39 C40 C41 178.5(6) . . . .
C34 C39 C40 C41 0.9(10) . . . .
C39 C40 C41 C42 0.7(10) . . . .
C34 C33 C42 C41 -2.1(9) . . . .
C32 C33 C42 C41 176.6(5) . . . .
C40 C41 C42 C33 -0.1(10) . . . .
C47 N6 C43 C44 -0.5(8) . . . .
Ru2 N6 C43 C44 173.4(5) . . . .
N6 C43 C44 C45 -1.9(10) . . . .
C43 C44 C45 C46 3.1(10) . . . .
C44 C45 C46 C47 -2.0(9) . . . .
C43 N6 C47 C46 1.6(8) . . . .
Ru2 N6 C47 C46 -173.0(4) . . . .
C43 N6 C47 C48 -178.9(5) . . . .
Ru2 N6 C47 C48 6.6(5) . . . .
C45 C46 C47 N6 -0.3(9) . . . .
C45 C46 C47 C48 -179.8(5) . . . .
C52 N5 C48 C49 1.1(7) . . . .
Ru2 N5 C48 C49 -176.4(4) . . . .
C52 N5 C48 C47 179.5(5) . . . .
Ru2 N5 C48 C47 2.0(6) . . . .
N6 C47 C48 N5 -5.6(6) . . . .
C46 C47 C48 N5 173.9(5) . . . .
N6 C47 C48 C49 172.7(5) . . . .
C46 C47 C48 C49 -7.8(8) . . . .
N5 C48 C49 C50 0.0(9) . . . .
C47 C48 C49 C50 -178.1(5) . . . .
C48 C49 C50 C51 0.0(9) . . . .
C49 C50 C51 C52 -1.3(10) . . . .
C48 N5 C52 C51 -2.5(8) . . . .
Ru2 N5 C52 C51 174.8(5) . . . .
C50 C51 C52 N5 2.6(10) . . . .
C57 N8 C53 C54 -2.0(9) . . . .
Ru2 N8 C53 C54 178.2(5) . . . .
N8 C53 C54 C55 1.6(11) . . . .
C53 C54 C55 C56 -1.1(11) . . . .
C54 C55 C56 C57 1.1(10) . . . .
C53 N8 C57 C56 1.9(7) . . . .
Ru2 N8 C57 C56 -178.2(4) . . . .
C53 N8 C57 C58 -176.8(5) . . . .
Ru2 N8 C57 C58 3.0(5) . . . .
C55 C56 C57 N8 -1.6(9) . . . .
C55 C56 C57 C58 177.1(5) . . . .
C62 N7 C58 C59 3.7(7) . . . .
Ru2 N7 C58 C59 -172.9(4) . . . .
C62 N7 C58 C57 -177.5(4) . . . .
Ru2 N7 C58 C57 5.9(5) . . . .
N8 C57 C58 N7 -5.8(6) . . . .
C56 C57 C58 N7 175.4(5) . . . .
N8 C57 C58 C59 173.0(4) . . . .
C56 C57 C58 C59 -5.8(8) . . . .
N7 C58 C59 C60 -1.6(7) . . . .
C57 C58 C59 C60 179.7(5) . . . .
C58 C59 C60 C61 -1.1(8) . . . .
C59 C60 C61 C62 1.6(8) . . . .
C58 N7 C62 C61 -3.1(7) . . . .
Ru2 N7 C62 C61 173.0(4) . . . .
C60 C61 C62 N7 0.5(8) . . . .
