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#$Date: 2024-12-06 20:47:41 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717394.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_7717394
loop_
_publ_author_name
'Di, Kai'
'Yang, Dawei'
'Su, Linan'
'Du, Ronghuan'
'Dong, Shengbin'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 A new family of thiolate-bridged bimetallic complexes featuring a
 benzimidazole moiety: synthesis, structure and redox reactivity.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18754
_journal_page_last               18761
_journal_paper_doi               10.1039/d4dt02484b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H44 N4 Ru2 S2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H50 F12 N6 P2 Ru2 S2'
_chemical_formula_weight         1171.06
_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     dual
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.290(2)
_cell_length_b                   15.799(3)
_cell_length_c                   13.395(3)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.41
_cell_volume                     2241.9(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.414
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1513 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.9046.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0408
_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)+(0.0332P)²+2.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3322
_reflns_number_total             3936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02484b2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7717393--7717397.cif.'
_cod_database_code               7717394
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C15(H15), C17(H17), C18(H18), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C10(H10A,
 H10B,H10C), C20(H20A,H20B,H20C)
;
_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 0.89572(3) 0.98789(2) 0.40492(2) 0.01887(12) Uani 1 1 d . . . . .
S1 S 0.89248(9) 1.01383(6) 0.57331(8) 0.0217(2) Uani 1 1 d . . . . .
P1 P 0.74402(11) 0.57735(7) 0.68584(10) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.9162(3) 0.86228(18) 0.4609(2) 0.0219(7) Uani 1 1 d . . . . .
F5 F 0.6927(3) 0.60036(19) 0.5633(2) 0.0576(8) Uani 1 1 d . . . . .
F6 F 0.7998(3) 0.55715(19) 0.8096(2) 0.0581(8) Uani 1 1 d . . . . .
F1 F 0.8128(3) 0.66835(18) 0.7103(2) 0.0669(9) Uani 1 1 d . . . . .
N2 N 0.8758(3) 0.75981(19) 0.5570(3) 0.0261(8) Uani 1 1 d . . . . .
H2 H 0.851322 0.734332 0.605005 0.031 Uiso 1 1 calc R U . . .
F3 F 0.6246(3) 0.6185(2) 0.7004(2) 0.0740(10) Uani 1 1 d . . . . .
C3 C 0.7661(3) 1.0962(2) 0.3377(3) 0.0226(9) Uani 1 1 d . . . . .
C2 C 0.6902(4) 1.0252(2) 0.3473(3) 0.0245(9) Uani 1 1 d . . . . .
C12 C 0.8756(3) 0.8441(2) 0.5405(3) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.8357(4) 0.9108(2) 0.6001(3) 0.0260(9) Uani 1 1 d . . . . .
H11A H 0.870596 0.898533 0.677267 0.031 Uiso 1 1 calc R U . . .
H11B H 0.742453 0.911583 0.577992 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8255(3) 1.0735(2) 0.2635(3) 0.0243(9) Uani 1 1 d . . . . .
C15 C 1.0032(4) 0.7689(2) 0.3487(3) 0.0276(9) Uani 1 1 d . . . . .
H15 H 1.021925 0.812827 0.307988 0.033 Uiso 1 1 calc R U . . .
C14 C 0.9479(3) 0.7858(2) 0.4249(3) 0.0225(9) Uani 1 1 d . . . . .
C1 C 0.7083(3) 0.9582(2) 0.2838(3) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.5996(4) 1.0260(3) 0.4065(3) 0.0299(10) Uani 1 1 d . . . . .
H7A H 0.580655 0.967699 0.421034 0.045 Uiso 1 1 calc R U . . .
H7B H 0.521477 1.054403 0.363465 0.045 Uiso 1 1 calc R U . . .
H7C H 0.637308 1.056404 0.473881 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7941(4) 0.9866(2) 0.2321(3) 0.0233(9) Uani 1 1 d . . . . .
F4 F 0.8680(3) 0.5408(2) 0.6723(3) 0.0846(11) Uani 1 1 d . . . . .
F2 F 0.6765(4) 0.4896(2) 0.6629(3) 0.0931(13) Uani 1 1 d . . . . .
C8 C 0.7656(4) 1.1810(2) 0.3865(3) 0.0297(10) Uani 1 1 d . . . . .
H8A H 0.774491 1.173982 0.461471 0.045 Uiso 1 1 calc R U . . .
H8B H 0.685914 1.209910 0.348645 0.045 Uiso 1 1 calc R U . . .
H8C H 0.836175 1.214819 0.381602 0.045 Uiso 1 1 calc R U . . .
C9 C 0.8914(4) 1.1317(3) 0.2114(3) 0.0319(10) Uani 1 1 d . . . . .
H9A H 0.933628 1.176884 0.261072 0.048 Uiso 1 1 calc R U . . .
H9B H 0.829525 1.156589 0.147531 0.048 Uiso 1 1 calc R U . . .
H9C H 0.954180 1.099727 0.191376 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6493(4) 0.8720(2) 0.2711(3) 0.0317(10) Uani 1 1 d . . . . .
H6A H 0.710367 0.829575 0.266188 0.048 Uiso 1 1 calc R U . . .
H6B H 0.574665 0.870556 0.206169 0.048 Uiso 1 1 calc R U . . .
H6C H 0.624319 0.859536 0.332726 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9217(4) 0.7203(2) 0.4848(3) 0.0280(9) Uani 1 1 d . . . . .
C17 C 0.9995(4) 0.6203(3) 0.3947(4) 0.0366(11) Uani 1 1 d . . . . .
H17 H 1.017614 0.563332 0.382137 0.044 Uiso 1 1 calc R U . . .
C18 C 0.9455(4) 0.6359(3) 0.4699(3) 0.0340(10) Uani 1 1 d . . . . .
H18 H 0.925578 0.591746 0.509540 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0293(4) 0.6848(3) 0.3354(3) 0.0353(11) Uani 1 1 d . . . . .
H16 H 1.068253 0.670582 0.285098 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8243(4) 0.9398(3) 0.1472(3) 0.0333(10) Uani 1 1 d . . . . .
H10A H 0.909337 0.954954 0.149584 0.050 Uiso 1 1 calc R U . . .
H10B H 0.762916 0.954803 0.077525 0.050 Uiso 1 1 calc R U . . .
H10C H 0.820326 0.878716 0.158748 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5086(5) 0.2415(3) 0.5166(4) 0.0476(13) Uani 1 1 d . . . . .
N3 N 0.4310(5) 0.1934(3) 0.4830(5) 0.0818(17) Uani 1 1 d . . . . .
C20 C 0.6068(5) 0.3032(3) 0.5595(4) 0.0578(15) Uani 1 1 d . . . . .
H20A H 0.672966 0.294721 0.528610 0.087 Uiso 1 1 calc R U . . .
H20B H 0.642945 0.296710 0.636928 0.087 Uiso 1 1 calc R U . . .
H20C H 0.571421 0.360198 0.542143 0.087 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'
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
S1 Ru1 Ru1 52.12(3) . 3_776 ?
S1 Ru1 Ru1 52.06(3) 3_776 3_776 ?
S1 Ru1 S1 104.18(3) . 3_776 ?
N1 Ru1 Ru1 81.50(8) . 3_776 ?
N1 Ru1 S1 87.84(9) . 3_776 ?
N1 Ru1 S1 81.72(9) . . ?
N1 Ru1 C3 147.50(13) . . ?
N1 Ru1 C2 109.95(13) . . ?
N1 Ru1 C4 146.53(13) . . ?
N1 Ru1 C1 91.19(13) . . ?
N1 Ru1 C5 108.61(13) . . ?
C3 Ru1 Ru1 119.00(10) . 3_776 ?
C3 Ru1 S1 124.53(10) . 3_776 ?
C3 Ru1 S1 91.65(10) . . ?
C3 Ru1 C2 37.59(13) . . ?
C3 Ru1 C4 37.14(14) . . ?
C2 Ru1 Ru1 135.14(10) . 3_776 ?
C2 Ru1 S1 160.92(10) . 3_776 ?
C2 Ru1 S1 85.73(11) . . ?
C4 Ru1 Ru1 128.35(10) . 3_776 ?
C4 Ru1 S1 126.87(11) . . ?
C4 Ru1 S1 99.37(10) . 3_776 ?
C4 Ru1 C2 62.04(14) . . ?
C1 Ru1 Ru1 165.60(10) . 3_776 ?
C1 Ru1 S1 140.54(11) . 3_776 ?
C1 Ru1 S1 114.72(11) . . ?
C1 Ru1 C3 62.72(13) . . ?
C1 Ru1 C2 36.85(14) . . ?
C1 Ru1 C4 62.66(14) . . ?
C5 Ru1 Ru1 156.35(11) . 3_776 ?
C5 Ru1 S1 148.47(11) . . ?
C5 Ru1 S1 105.88(11) . 3_776 ?
C5 Ru1 C3 63.33(14) . . ?
C5 Ru1 C2 62.75(15) . . ?
C5 Ru1 C4 37.95(13) . . ?
C5 Ru1 C1 38.04(14) . . ?
Ru1 S1 Ru1 75.82(3) . 3_776 ?
C11 S1 Ru1 112.51(13) . 3_776 ?
C11 S1 Ru1 99.13(13) . . ?
F5 P1 F6 177.68(18) . . ?
F5 P1 F1 89.08(16) . . ?
F6 P1 F1 88.72(17) . . ?
F3 P1 F5 90.66(17) . . ?
F3 P1 F6 90.05(16) . . ?
F3 P1 F1 88.83(19) . . ?
F3 P1 F4 176.8(2) . . ?
F4 P1 F5 89.22(17) . . ?
F4 P1 F6 89.95(17) . . ?
F4 P1 F1 88.0(2) . . ?
F2 P1 F5 91.20(19) . . ?
F2 P1 F6 91.00(19) . . ?
F2 P1 F1 179.4(2) . . ?
F2 P1 F3 90.6(2) . . ?
F2 P1 F4 92.5(2) . . ?
C12 N1 Ru1 117.6(2) . . ?
C12 N1 C14 106.9(3) . . ?
C14 N1 Ru1 134.7(3) . . ?
C12 N2 H2 126.0 . . ?
C12 N2 C13 107.9(3) . . ?
C13 N2 H2 126.0 . . ?
C2 C3 Ru1 72.2(2) . . ?
C2 C3 C8 124.4(4) . . ?
C4 C3 Ru1 71.7(2) . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 C8 127.4(3) . . ?
C8 C3 Ru1 127.8(3) . . ?
C3 C2 Ru1 70.2(2) . . ?
C3 C2 C7 125.2(3) . . ?
C1 C2 Ru1 70.4(2) . . ?
C1 C2 C3 108.2(3) . . ?
C1 C2 C7 126.3(4) . . ?
C7 C2 Ru1 129.2(3) . . ?
N1 C12 N2 111.3(3) . . ?
N1 C12 C11 122.1(3) . . ?
N2 C12 C11 126.5(3) . . ?
S1 C11 H11A 109.8 . . ?
S1 C11 H11B 109.8 . . ?
C12 C11 S1 109.5(3) . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C3 C4 Ru1 71.1(2) . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 C9 126.9(3) . . ?
C5 C4 Ru1 69.6(2) . . ?
C5 C4 C9 124.0(4) . . ?
C9 C4 Ru1 132.6(3) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C16 C15 C14 116.5(4) . . ?
N1 C14 C15 130.8(4) . . ?
N1 C14 C13 108.1(3) . . ?
C15 C14 C13 121.0(4) . . ?
C2 C1 Ru1 72.7(2) . . ?
C2 C1 C5 108.4(3) . . ?
C2 C1 C6 126.5(4) . . ?
C5 C1 Ru1 70.0(2) . . ?
C5 C1 C6 125.0(3) . . ?
C6 C1 Ru1 123.1(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 Ru1 72.4(2) . . ?
C4 C5 C10 126.6(4) . . ?
C1 C5 Ru1 72.0(2) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 C10 125.4(3) . . ?
C10 C5 Ru1 129.3(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C13 C14 105.6(3) . . ?
C18 C13 N2 131.9(4) . . ?
C18 C13 C14 122.4(4) . . ?
C18 C17 H17 118.7 . . ?
C18 C17 C16 122.7(4) . . ?
C16 C17 H17 118.7 . . ?
C13 C18 H18 122.0 . . ?
C17 C18 C13 116.0(4) . . ?
C17 C18 H18 122.0 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C19 C20 179.6(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 Ru1 2.8339(7) 3_776 ?
Ru1 S1 2.3051(11) . ?
Ru1 S1 2.3070(11) 3_776 ?
Ru1 N1 2.106(3) . ?
Ru1 C3 2.229(4) . ?
Ru1 C2 2.256(4) . ?
Ru1 C4 2.237(4) . ?
Ru1 C1 2.226(4) . ?
Ru1 C5 2.200(4) . ?
S1 C11 1.830(4) . ?
P1 F5 1.583(3) . ?
P1 F6 1.589(3) . ?
P1 F1 1.613(3) . ?
P1 F3 1.569(3) . ?
P1 F4 1.582(3) . ?
P1 F2 1.560(3) . ?
N1 C12 1.329(5) . ?
N1 C14 1.393(5) . ?
N2 H2 0.8800 . ?
N2 C12 1.350(5) . ?
N2 C13 1.392(5) . ?
C3 C2 1.445(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.492(5) . ?
C2 C1 1.417(5) . ?
C2 C7 1.495(6) . ?
C12 C11 1.483(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 C5 1.443(5) . ?
C4 C9 1.500(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.394(5) . ?
C15 C16 1.386(5) . ?
C14 C13 1.403(5) . ?
C1 C5 1.443(5) . ?
C1 C6 1.500(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 C10 1.492(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(6) . ?
C17 C16 1.403(6) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 N3 1.129(6) . ?
C19 C20 1.439(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 S1 C11 C12 -49.7(3) 3_776 . . . ?
Ru1 S1 C11 C12 28.6(3) . . . . ?
Ru1 N1 C12 N2 170.2(2) . . . . ?
Ru1 N1 C12 C11 -9.4(5) . . . . ?
Ru1 N1 C14 C15 15.5(6) . . . . ?
Ru1 N1 C14 C13 -168.3(3) . . . . ?
Ru1 C3 C2 C1 -60.5(3) . . . . ?
Ru1 C3 C2 C7 124.6(4) . . . . ?
Ru1 C3 C4 C5 59.8(3) . . . . ?
Ru1 C3 C4 C9 -129.7(4) . . . . ?
Ru1 C2 C1 C5 -61.2(3) . . . . ?
Ru1 C2 C1 C6 118.8(4) . . . . ?
Ru1 C4 C5 C1 64.1(3) . . . . ?
Ru1 C4 C5 C10 -126.3(4) . . . . ?
Ru1 C1 C5 C4 -64.4(3) . . . . ?
Ru1 C1 C5 C10 125.9(4) . . . . ?
N1 C12 C11 S1 -15.8(5) . . . . ?
N1 C14 C13 N2 -0.7(4) . . . . ?
N1 C14 C13 C18 -178.5(4) . . . . ?
N2 C12 C11 S1 164.6(3) . . . . ?
N2 C13 C18 C17 -175.6(4) . . . . ?
C3 C2 C1 Ru1 60.3(3) . . . . ?
C3 C2 C1 C5 -0.9(4) . . . . ?
C3 C2 C1 C6 179.1(4) . . . . ?
C3 C4 C5 Ru1 -60.8(3) . . . . ?
C3 C4 C5 C1 3.3(4) . . . . ?
C3 C4 C5 C10 172.9(4) . . . . ?
C2 C3 C4 Ru1 -63.7(3) . . . . ?
C2 C3 C4 C5 -3.9(4) . . . . ?
C2 C3 C4 C9 166.6(4) . . . . ?
C2 C1 C5 Ru1 62.9(3) . . . . ?
C2 C1 C5 C4 -1.5(4) . . . . ?
C2 C1 C5 C10 -171.2(4) . . . . ?
C12 N1 C14 C15 -174.9(4) . . . . ?
C12 N1 C14 C13 1.4(4) . . . . ?
C12 N2 C13 C14 -0.2(4) . . . . ?
C12 N2 C13 C18 177.4(4) . . . . ?
C4 C3 C2 Ru1 63.4(3) . . . . ?
C4 C3 C2 C1 2.9(4) . . . . ?
C4 C3 C2 C7 -171.9(4) . . . . ?
C15 C14 C13 N2 176.0(3) . . . . ?
C15 C14 C13 C18 -1.9(6) . . . . ?
C14 N1 C12 N2 -1.5(4) . . . . ?
C14 N1 C12 C11 178.8(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C13 C18 C17 1.6(6) . . . . ?
C7 C2 C1 Ru1 -124.9(4) . . . . ?
C7 C2 C1 C5 173.9(4) . . . . ?
C7 C2 C1 C6 -6.1(6) . . . . ?
C8 C3 C2 Ru1 -124.1(4) . . . . ?
C8 C3 C2 C1 175.4(3) . . . . ?
C8 C3 C2 C7 0.5(6) . . . . ?
C8 C3 C4 Ru1 124.1(4) . . . . ?
C8 C3 C4 C5 -176.0(4) . . . . ?
C8 C3 C4 C9 -5.5(6) . . . . ?
C9 C4 C5 Ru1 128.4(4) . . . . ?
C9 C4 C5 C1 -167.5(3) . . . . ?
C9 C4 C5 C10 2.0(6) . . . . ?
C6 C1 C5 Ru1 -117.1(4) . . . . ?
C6 C1 C5 C4 178.5(3) . . . . ?
C6 C1 C5 C10 8.8(6) . . . . ?
C13 N2 C12 N1 1.1(4) . . . . ?
C13 N2 C12 C11 -179.3(4) . . . . ?
C18 C17 C16 C15 -1.2(6) . . . . ?
C16 C15 C14 N1 176.3(4) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
