#------------------------------------------------------------------------------
#$Date: 2023-07-06 01:12:46 +0300 (Thu, 06 Jul 2023) $
#$Revision: 284996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569447.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_1569447
loop_
_publ_author_name
'Marr, Zoe Y.'
'Thapa Magar, Rajani'
'Fournier, Bertrand'
'Benedict, Jason B.'
'Rack, Jeffrey J.'
_publ_section_title
;
 Photocrystallography of [Ru(bpy)2(dmso)2]2+ reveals an O-bonded
 metastable state
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              7279
_journal_page_last               7284
_journal_paper_doi               10.1039/D3SC01526B
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C24 H28 N4 O2 Ru S2, 2(C24 H20 B), 0.758(C2 H3 N)'
_chemical_formula_sum            'C73.51 H70.28 B2 N4.76 O2 Ru S2'
_chemical_formula_weight         1239.21
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.1730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0479(8)
_cell_length_b                   14.2689(6)
_cell_length_c                   22.3824(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.31
_cell_volume                     6148.3(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            108163
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.765
_diffrn_reflns_theta_min         1.767
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1025 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9076.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             2587
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         13089
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0410
_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)+(0.0472P)²+6.3829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10265
_reflns_number_total             13089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01526b2.cif
_cod_data_source_block           p21_c_CCDC1
_cod_database_code               1569447
_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   0.993
_shelx_estimated_absorpt_t_min   0.949
_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. Restrained distances
 O1A-S1A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S2A \\sim O2A \\sim C3 \\sim S2 \\sim O2 \\sim C4A \\sim C4 \\sim C3A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O1A \\sim S1 \\sim O1 \\sim S1A \\sim C1 \\sim C1A \\sim C2 \\sim C2A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(O2A)=Sof(S2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(S2)=Sof(O2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(H3C)=FVAR(1)
 Sof(O1A)=Sof(S1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=1-FVAR(2)
 Sof(S1)=Sof(O1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=FVAR(2)
 Sof(Ru2)=1-FVAR(3)
 Sof(Ru1)=Sof(C73)=Sof(N5)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C42(H42), C68(H68), C72(H72), C32(H32), C45(H45), C56(H56),
 C38(H38), C50(H50), C48(H48), C47(H47), C60(H60), C30(H30), C33(H33), C46(H46),
  C51(H51), C57(H57), C13(H13), C39(H39), C40(H40), C66(H66), C63(H63),
 C41(H41), C8(H8), C62(H62), C71(H71), C26(H26), C65(H65), C58(H58), C14(H14),
 C70(H70), C7(H7), C54(H54), C23(H23), C69(H69), C64(H64), C12(H12), C15(H15),
 C52(H52), C11(H11), C59(H59), C5(H5), C53(H53), C29(H29), C22(H22), C24(H24),
 C36(H36), C6(H6), C28(H28), C21(H21), C35(H35), C34(H34), C27(H27), C18(H18),
 C16(H16), C17(H17)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C74(H74A,
 H74B,H74C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC),
 C4A(H4AA,H4AB,H4AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.79313(5) 0.54582(7) 0.50206(5) 0.01686(18) Uani 0.758(6) 1 d . . P A 1
S2 S 0.89154(4) 0.50396(5) 0.49952(4) 0.0264(2) Uani 0.9397(18) 1 d . U P A 1
S1 S 0.83164(4) 0.69616(6) 0.52171(4) 0.0264(2) Uani 0.900(3) 1 d . U P A 1
N3 N 0.83440(12) 0.50082(15) 0.60248(11) 0.0279(5) Uani 1 1 d . . . . .
O1 O 0.90497(11) 0.71027(14) 0.57390(11) 0.0313(5) Uani 0.900(3) 1 d . U P A 1
O2 O 0.90883(11) 0.56359(15) 0.45588(10) 0.0339(5) Uani 0.9397(18) 1 d . U P A 1
N1 N 0.73073(12) 0.57376(16) 0.39826(11) 0.0297(5) Uani 1 1 d . . . . .
N4 N 0.75510(12) 0.40717(15) 0.48946(12) 0.0314(5) Uani 1 1 d . . . . .
N2 N 0.69810(11) 0.58547(15) 0.49678(11) 0.0263(5) Uani 1 1 d . . . . .
C43 C 0.83109(13) 0.38705(16) 0.23271(12) 0.0212(5) Uani 1 1 d . . . . .
C25 C 0.83356(13) 0.43142(18) 0.11522(13) 0.0239(5) Uani 1 1 d . . . . .
C49 C 0.41331(13) 0.45695(16) 0.20416(12) 0.0221(5) Uani 1 1 d . . . . .
C44 C 0.89923(13) 0.35783(17) 0.27962(12) 0.0229(5) Uani 1 1 d . . . . .
H44 H 0.936994 0.386629 0.277513 0.027 Uiso 1 1 calc R U . . .
C37 C 0.73847(13) 0.50938(17) 0.13920(12) 0.0218(5) Uani 1 1 d . . . . .
C9 C 0.66638(14) 0.60832(18) 0.37934(13) 0.0265(5) Uani 1 1 d . . . . .
C42 C 0.72123(13) 0.60357(17) 0.14029(12) 0.0236(5) Uani 1 1 d . . . . .
H42 H 0.757773 0.647643 0.162755 0.028 Uiso 1 1 calc R U . . .
C68 C 0.48908(13) 0.44105(18) 0.39882(12) 0.0243(5) Uani 1 1 d . . . . .
H68 H 0.484277 0.504933 0.407745 0.029 Uiso 1 1 calc R U . . .
C55 C 0.39766(12) 0.58042(17) 0.28663(12) 0.0221(5) Uani 1 1 d . . . . .
C67 C 0.45032(13) 0.40790(17) 0.33172(12) 0.0219(5) Uani 1 1 d . . . . .
C72 C 0.46293(13) 0.31349(17) 0.32281(13) 0.0269(6) Uani 1 1 d . . . . .
H72 H 0.440199 0.288190 0.277847 0.032 Uiso 1 1 calc R U . . .
C10 C 0.64927(13) 0.61837(17) 0.43512(13) 0.0254(5) Uani 1 1 d . . . . .
C32 C 0.88002(13) 0.58757(17) 0.27999(13) 0.0250(5) Uani 1 1 d . . . . .
H32 H 0.857373 0.554055 0.300183 0.030 Uiso 1 1 calc R U . . .
C45 C 0.91370(14) 0.28900(18) 0.32867(13) 0.0265(5) Uani 1 1 d . . . . .
H45 H 0.960446 0.271716 0.359071 0.032 Uiso 1 1 calc R U . . .
C56 C 0.37579(13) 0.60839(18) 0.33350(13) 0.0255(5) Uani 1 1 d . . . . .
H56 H 0.358147 0.562141 0.351523 0.031 Uiso 1 1 calc R U . . .
C38 C 0.68094(12) 0.45016(18) 0.10242(12) 0.0237(5) Uani 1 1 d . . . . .
H38 H 0.689343 0.385933 0.097935 0.028 Uiso 1 1 calc R U . . .
C50 C 0.48183(13) 0.47159(17) 0.21818(13) 0.0244(5) Uani 1 1 d . . . . .
H50 H 0.516171 0.485174 0.263889 0.029 Uiso 1 1 calc R U . . .
C48 C 0.77890(13) 0.34211(17) 0.24069(13) 0.0251(5) Uani 1 1 d . . . . .
H48 H 0.732026 0.360220 0.211628 0.030 Uiso 1 1 calc R U . . .
C47 C 0.79228(15) 0.27228(18) 0.28904(13) 0.0297(6) Uani 1 1 d . . . . .
H47 H 0.754911 0.243051 0.291627 0.036 Uiso 1 1 calc R U . . .
C31 C 0.87203(12) 0.55581(17) 0.21764(13) 0.0237(5) Uani 1 1 d . . . . .
C60 C 0.42039(13) 0.65324(17) 0.26052(13) 0.0254(5) Uani 1 1 d . . . . .
H60 H 0.434362 0.638657 0.227591 0.030 Uiso 1 1 calc R U . . .
C61 C 0.31364(13) 0.43454(16) 0.23957(12) 0.0224(5) Uani 1 1 d . . . . .
C30 C 0.88396(14) 0.3643(2) 0.12500(14) 0.0322(6) Uani 1 1 d . . . . .
H30 H 0.909859 0.336461 0.168891 0.039 Uiso 1 1 calc R U . . .
C33 C 0.91945(13) 0.66583(18) 0.31424(14) 0.0290(6) Uani 1 1 d . . . . .
H33 H 0.923234 0.684740 0.356619 0.035 Uiso 1 1 calc R U . . .
C46 C 0.85978(14) 0.24555(18) 0.33319(13) 0.0290(6) Uani 1 1 d . . . . .
H46 H 0.869231 0.197968 0.366278 0.035 Uiso 1 1 calc R U . . .
C51 C 0.50173(14) 0.46713(17) 0.16825(13) 0.0269(5) Uani 1 1 d . . . . .
H51 H 0.548684 0.478696 0.180008 0.032 Uiso 1 1 calc R U . . .
C57 C 0.37894(13) 0.70062(18) 0.35445(13) 0.0278(6) Uani 1 1 d . . . . .
H57 H 0.364467 0.716182 0.386849 0.033 Uiso 1 1 calc R U . . .
C13 C 0.62442(15) 0.62499(19) 0.54340(15) 0.0331(6) Uani 1 1 d . . . . .
H13 H 0.616274 0.624736 0.581353 0.040 Uiso 1 1 calc R U . . .
C39 C 0.61261(13) 0.48079(19) 0.07238(13) 0.0273(6) Uani 1 1 d . . . . .
H39 H 0.575675 0.437644 0.048684 0.033 Uiso 1 1 calc R U . . .
C40 C 0.59820(14) 0.57403(19) 0.07687(13) 0.0280(6) Uani 1 1 d . . . . .
H40 H 0.551544 0.595173 0.057577 0.034 Uiso 1 1 calc R U . . .
C66 C 0.25769(14) 0.49097(18) 0.19338(13) 0.0267(5) Uani 1 1 d . . . . .
H66 H 0.267662 0.550346 0.180987 0.032 Uiso 1 1 calc R U . . .
C63 C 0.22546(14) 0.32095(19) 0.22888(14) 0.0316(6) Uani 1 1 d . . . . .
H63 H 0.214790 0.262377 0.241730 0.038 Uiso 1 1 calc R U . . .
C41 C 0.65268(14) 0.63573(19) 0.10982(12) 0.0281(6) Uani 1 1 d . . . . .
H41 H 0.643636 0.700413 0.111838 0.034 Uiso 1 1 calc R U . . .
C8 C 0.62009(14) 0.63068(18) 0.31177(14) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.575723 0.655999 0.299692 0.036 Uiso 1 1 calc R U . . .
C19 C 0.81524(16) 0.41371(19) 0.61226(14) 0.0331(6) Uani 1 1 d . . . . .
C62 C 0.29424(14) 0.34913(18) 0.25599(13) 0.0275(6) Uani 1 1 d . . . . .
H62 H 0.329726 0.308485 0.287128 0.033 Uiso 1 1 calc R U . . .
C71 C 0.50682(14) 0.25568(18) 0.37630(14) 0.0302(6) Uani 1 1 d . . . . .
H71 H 0.512558 0.191973 0.367747 0.036 Uiso 1 1 calc R U . . .
C26 C 0.79775(14) 0.46841(18) 0.04895(13) 0.0273(6) Uani 1 1 d . . . . .
H26 H 0.762650 0.513805 0.039361 0.033 Uiso 1 1 calc R U . . .
C65 C 0.18922(14) 0.46362(19) 0.16551(15) 0.0318(6) Uani 1 1 d . . . . .
H65 H 0.153387 0.503570 0.134059 0.038 Uiso 1 1 calc R U . . .
C58 C 0.40314(14) 0.76993(18) 0.32820(14) 0.0301(6) Uani 1 1 d . . . . .
H58 H 0.405797 0.833129 0.342634 0.036 Uiso 1 1 calc R U . . .
C14 C 0.68514(15) 0.58814(19) 0.54943(14) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.718923 0.563807 0.592421 0.036 Uiso 1 1 calc R U . . .
C70 C 0.54234(14) 0.2910(2) 0.44233(14) 0.0315(6) Uani 1 1 d . . . . .
H70 H 0.571643 0.251537 0.479506 0.038 Uiso 1 1 calc R U . . .
C7 C 0.63935(15) 0.61561(19) 0.26209(14) 0.0327(6) Uani 1 1 d . . . . .
H7 H 0.608622 0.631366 0.215680 0.039 Uiso 1 1 calc R U . . .
C54 C 0.36635(14) 0.4342(2) 0.13644(13) 0.0311(6) Uani 1 1 d . . . . .
H54 H 0.319324 0.422349 0.124285 0.037 Uiso 1 1 calc R U . . .
C23 C 0.69098(16) 0.2733(2) 0.42628(17) 0.0423(7) Uani 1 1 d . . . . .
H23 H 0.664181 0.243674 0.383185 0.051 Uiso 1 1 calc R U . . .
C69 C 0.53445(13) 0.38448(19) 0.45320(13) 0.0285(6) Uani 1 1 d . . . . .
H69 H 0.559999 0.410299 0.497835 0.034 Uiso 1 1 calc R U . . .
C64 C 0.17243(14) 0.37850(19) 0.18303(15) 0.0326(6) Uani 1 1 d . . . . .
H64 H 0.125286 0.359641 0.163970 0.039 Uiso 1 1 calc R U . . .
C12 C 0.57600(15) 0.6620(2) 0.48169(15) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.534726 0.689738 0.476985 0.041 Uiso 1 1 calc R U . . .
C15 C 0.87650(16) 0.5520(2) 0.65849(14) 0.0352(6) Uani 1 1 d . . . . .
H15 H 0.890068 0.612988 0.652515 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9666(3) 0.5000(3) 0.5814(3) 0.0351(10) Uani 0.9397(18) 1 d . U P A 1
H4A H 0.973632 0.561231 0.603668 0.053 Uiso 0.9397(18) 1 calc R U P A 1
H4B H 1.007181 0.484334 0.576460 0.053 Uiso 0.9397(18) 1 calc R U P A 1
H4C H 0.960427 0.452146 0.609455 0.053 Uiso 0.9397(18) 1 calc R U P A 1
C52 C 0.45352(14) 0.4460(2) 0.10157(14) 0.0325(6) Uani 1 1 d . . . . .
H52 H 0.466781 0.443682 0.067072 0.039 Uiso 1 1 calc R U . . .
C11 C 0.58792(14) 0.65849(19) 0.42638(15) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.554754 0.683069 0.383208 0.038 Uiso 1 1 calc R U . . .
C59 C 0.42339(14) 0.74601(18) 0.28072(14) 0.0297(6) Uani 1 1 d . . . . .
H59 H 0.439434 0.793137 0.261802 0.036 Uiso 1 1 calc R U . . .
C5 C 0.74841(16) 0.5596(2) 0.34927(14) 0.0372(7) Uani 1 1 d . . . . .
H5 H 0.793518 0.536316 0.362213 0.045 Uiso 1 1 calc R U . . .
C53 C 0.38587(15) 0.4281(2) 0.08566(14) 0.0365(7) Uani 1 1 d . . . . .
H53 H 0.352433 0.411702 0.040197 0.044 Uiso 1 1 calc R U . . .
C29 C 0.89768(16) 0.3368(2) 0.07311(15) 0.0427(8) Uani 1 1 d . . . . .
H29 H 0.932601 0.291393 0.082049 0.051 Uiso 1 1 calc R U . . .
C20 C 0.77016(15) 0.36150(19) 0.54894(15) 0.0330(6) Uani 1 1 d . . . . .
C22 C 0.70514(15) 0.2277(2) 0.48580(17) 0.0399(7) Uani 1 1 d . . . . .
H22 H 0.687486 0.166538 0.484289 0.048 Uiso 1 1 calc R U . . .
C24 C 0.71637(16) 0.3628(2) 0.43023(16) 0.0388(7) Uani 1 1 d . . . . .
H24 H 0.705825 0.394276 0.388891 0.047 Uiso 1 1 calc R U . . .
C36 C 0.90826(15) 0.6075(2) 0.19185(15) 0.0367(7) Uani 1 1 d . . . . .
H36 H 0.905775 0.588387 0.150059 0.044 Uiso 1 1 calc R U . . .
B2 B 0.39378(15) 0.46967(19) 0.26593(14) 0.0212(6) Uani 1 1 d . . . . .
C6 C 0.70354(16) 0.5775(2) 0.28086(14) 0.0371(7) Uani 1 1 d . . . . .
H6 H 0.716823 0.563821 0.247302 0.044 Uiso 1 1 calc R U . . .
C28 C 0.86054(16) 0.3755(2) 0.00864(15) 0.0430(8) Uani 1 1 d . . . . .
H28 H 0.869286 0.356174 -0.027068 0.052 Uiso 1 1 calc R U . . .
C21 C 0.74512(15) 0.2716(2) 0.54759(16) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.755560 0.240655 0.589097 0.044 Uiso 1 1 calc R U . . .
C35 C 0.94781(16) 0.6861(2) 0.22546(17) 0.0440(8) Uani 1 1 d . . . . .
H35 H 0.971394 0.719538 0.206180 0.053 Uiso 1 1 calc R U . . .
C34 C 0.95300(15) 0.7157(2) 0.28602(15) 0.0378(7) Uani 1 1 d . . . . .
H34 H 0.979385 0.769832 0.308358 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8186(3) 0.7566(3) 0.4461(2) 0.0433(11) Uani 0.900(3) 1 d . U P A 1
H2A H 0.834812 0.821466 0.457733 0.065 Uiso 0.900(3) 1 calc R U P A 1
H2B H 0.769057 0.756408 0.412249 0.065 Uiso 0.900(3) 1 calc R U P A 1
H2C H 0.844813 0.725093 0.426988 0.065 Uiso 0.900(3) 1 calc R U P A 1
B1 B 0.81862(14) 0.46958(19) 0.17634(14) 0.0208(6) Uani 1 1 d . . . . .
C27 C 0.81078(15) 0.4423(2) -0.00362(14) 0.0360(7) Uani 1 1 d . . . . .
H27 H 0.785568 0.470310 -0.047546 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8382(2) 0.3782(2) 0.67721(16) 0.0498(9) Uani 1 1 d . . . . .
H18 H 0.824865 0.317070 0.683100 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9004(2) 0.5183(2) 0.72432(16) 0.0513(9) Uani 1 1 d . . . . .
H16 H 0.930453 0.555287 0.762787 0.062 Uiso 1 1 calc R U . . .
C1 C 0.78215(17) 0.7692(2) 0.54659(19) 0.0400(8) Uani 0.900(3) 1 d . U P A 1
H1A H 0.785062 0.744934 0.588879 0.060 Uiso 0.900(3) 1 calc R U P A 1
H1B H 0.733529 0.769626 0.510284 0.060 Uiso 0.900(3) 1 calc R U P A 1
H1C H 0.800663 0.833139 0.554296 0.060 Uiso 0.900(3) 1 calc R U P A 1
C17 C 0.8804(2) 0.4317(2) 0.73313(17) 0.0627(11) Uani 1 1 d . . . . .
H17 H 0.895668 0.408319 0.777949 0.075 Uiso 1 1 calc R U . . .
C3 C 0.89156(19) 0.3861(2) 0.47377(18) 0.0420(8) Uani 0.9397(18) 1 d . U P A 1
H3A H 0.880881 0.343983 0.501977 0.063 Uiso 0.9397(18) 1 calc R U P A 1
H3B H 0.937427 0.370670 0.479556 0.063 Uiso 0.9397(18) 1 calc R U P A 1
H3C H 0.856383 0.378741 0.425582 0.063 Uiso 0.9397(18) 1 calc R U P A 1
C73 C 0.9838(3) 0.8796(7) 0.5234(3) 0.091(3) Uani 0.758(6) 1 d . . P . .
N5 N 0.9843(3) 0.8291(7) 0.4817(3) 0.130(3) Uani 0.758(6) 1 d . . P . .
C74 C 0.9841(3) 0.9283(5) 0.5738(4) 0.087(2) Uani 0.758(6) 1 d . . P . .
H74A H 0.936635 0.948265 0.560498 0.130 Uiso 0.758(6) 1 calc R U P . .
H74B H 1.013753 0.983621 0.583225 0.130 Uiso 0.758(6) 1 calc R U P . .
H74C H 1.002070 0.889220 0.614891 0.130 Uiso 0.758(6) 1 calc R U P . .
O1A O 0.8195(14) 0.6502(18) 0.5108(12) 0.055(5) Uani 0.100(3) 1 d D U P A 2
S1A S 0.8256(8) 0.7286(9) 0.4653(7) 0.055(3) Uani 0.100(3) 1 d D U P A 2
C1A C 0.769(2) 0.816(3) 0.455(2) 0.073(9) Uani 0.100(3) 1 d . U P A 2
H1AA H 0.721321 0.792850 0.426883 0.110 Uiso 0.100(3) 1 calc R U P A 2
H1AB H 0.776860 0.868845 0.431569 0.110 Uiso 0.100(3) 1 calc R U P A 2
H1AC H 0.775997 0.835866 0.499490 0.110 Uiso 0.100(3) 1 calc R U P A 2
C2A C 0.904(2) 0.796(3) 0.5074(19) 0.063(7) Uani 0.100(3) 1 d . U P A 2
H2AA H 0.916377 0.806312 0.555329 0.094 Uiso 0.100(3) 1 calc R U P A 2
H2AB H 0.896967 0.857066 0.484473 0.094 Uiso 0.100(3) 1 calc R U P A 2
H2AC H 0.941805 0.762628 0.505423 0.094 Uiso 0.100(3) 1 calc R U P A 2
Ru2 Ru 0.7821(3) 0.5338(4) 0.4978(2) 0.0575(15) Uani 0.242(6) 1 d . . P A 2
O2A O 0.8488(18) 0.484(2) 0.4838(16) 0.026(3) Uani 0.0603(18) 1 d . U P A 2
S2A S 0.9160(7) 0.4380(9) 0.5379(7) 0.042(2) Uani 0.0603(18) 1 d . U P A 2
C3A C 0.948(3) 0.381(4) 0.489(3) 0.043(5) Uani 0.0603(18) 1 d . U P A 2
H3AA H 0.998690 0.379202 0.514857 0.064 Uiso 0.0603(18) 1 calc R U P A 2
H3AB H 0.932617 0.414469 0.446023 0.064 Uiso 0.0603(18) 1 calc R U P A 2
H3AC H 0.929863 0.316425 0.479339 0.064 Uiso 0.0603(18) 1 calc R U P A 2
C4A C 0.970(6) 0.526(6) 0.578(5) 0.035(5) Uani 0.0603(18) 1 d . U P A 2
H4AA H 0.954425 0.581678 0.549519 0.053 Uiso 0.0603(18) 1 calc R U P A 2
H4AB H 1.016658 0.508631 0.588265 0.053 Uiso 0.0603(18) 1 calc R U P A 2
H4AC H 0.969453 0.538178 0.621358 0.053 Uiso 0.0603(18) 1 calc R U P A 2
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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
S1 Ru1 S2 88.96(5) . . ?
N3 Ru1 S2 91.48(7) . . ?
N3 Ru1 S1 99.07(8) . . ?
N3 Ru1 N1 166.24(11) . . ?
N3 Ru1 N4 77.92(9) . . ?
N3 Ru1 N2 92.45(9) . . ?
N1 Ru1 S2 98.15(7) . . ?
N1 Ru1 S1 90.95(8) . . ?
N1 Ru1 N4 91.54(10) . . ?
N1 Ru1 N2 77.81(9) . . ?
N4 Ru1 S2 94.12(7) . . ?
N4 Ru1 S1 175.73(8) . . ?
N4 Ru1 N2 85.72(10) . . ?
N2 Ru1 S2 175.94(8) . . ?
N2 Ru1 S1 91.42(7) . . ?
O2 S2 Ru1 114.91(9) . . ?
O2 S2 C4 106.87(18) . . ?
O2 S2 C3 106.81(14) . . ?
C4 S2 Ru1 113.75(19) . . ?
C4 S2 C3 99.05(18) . . ?
C3 S2 Ru1 114.02(12) . . ?
O1 S1 Ru1 116.38(9) . . ?
O1 S1 C2 106.9(2) . . ?
O1 S1 C1 105.91(15) . . ?
C2 S1 Ru1 113.52(17) . . ?
C1 S1 Ru1 112.63(11) . . ?
C1 S1 C2 99.9(2) . . ?
C19 N3 Ru1 116.72(19) . . ?
C19 N3 Ru2 109.8(3) . . ?
C15 N3 Ru1 125.25(18) . . ?
C15 N3 C19 118.0(2) . . ?
C15 N3 Ru2 131.9(3) . . ?
C9 N1 Ru1 116.01(17) . . ?
C9 N1 Ru2 112.5(2) . . ?
C5 N1 Ru1 125.74(19) . . ?
C5 N1 C9 118.2(2) . . ?
C5 N1 Ru2 128.6(2) . . ?
C20 N4 Ru1 115.03(19) . . ?
C20 N4 Ru2 116.4(2) . . ?
C24 N4 Ru1 126.6(2) . . ?
C24 N4 C20 118.3(2) . . ?
C24 N4 Ru2 124.9(2) . . ?
C10 N2 Ru1 115.01(17) . . ?
C10 N2 Ru2 114.5(2) . . ?
C14 N2 Ru1 125.96(18) . . ?
C14 N2 C10 118.8(2) . . ?
C14 N2 Ru2 126.7(2) . . ?
C44 C43 B1 120.0(2) . . ?
C48 C43 C44 114.3(2) . . ?
C48 C43 B1 125.7(2) . . ?
C30 C25 B1 124.1(2) . . ?
C26 C25 C30 114.7(2) . . ?
C26 C25 B1 121.1(2) . . ?
C50 C49 B2 119.4(2) . . ?
C54 C49 C50 115.2(2) . . ?
C54 C49 B2 125.4(2) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 C43 123.2(2) . . ?
C45 C44 H44 118.4 . . ?
C42 C37 C38 114.3(2) . . ?
C42 C37 B1 123.8(2) . . ?
C38 C37 B1 121.9(2) . . ?
N1 C9 C10 115.4(2) . . ?
N1 C9 C8 121.6(2) . . ?
C8 C9 C10 122.9(2) . . ?
C37 C42 H42 118.5 . . ?
C41 C42 C37 123.0(2) . . ?
C41 C42 H42 118.5 . . ?
C67 C68 H68 118.5 . . ?
C69 C68 H68 118.5 . . ?
C69 C68 C67 122.9(2) . . ?
C56 C55 B2 119.6(2) . . ?
C60 C55 C56 115.0(2) . . ?
C60 C55 B2 125.3(2) . . ?
C68 C67 C72 114.6(2) . . ?
C68 C67 B2 125.4(2) . . ?
C72 C67 B2 120.1(2) . . ?
C67 C72 H72 118.3 . . ?
C71 C72 C67 123.3(2) . . ?
C71 C72 H72 118.3 . . ?
N2 C10 C9 115.1(2) . . ?
N2 C10 C11 121.4(2) . . ?
C11 C10 C9 123.5(2) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
C33 C32 C31 123.5(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.8(2) . . ?
C57 C56 H56 118.6 . . ?
C37 C38 H38 118.3 . . ?
C39 C38 C37 123.4(2) . . ?
C39 C38 H38 118.3 . . ?
C49 C50 H50 118.6 . . ?
C51 C50 C49 122.9(2) . . ?
C51 C50 H50 118.6 . . ?
C43 C48 H48 118.3 . . ?
C47 C48 C43 123.4(2) . . ?
C47 C48 H48 118.3 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C32 C31 C36 114.9(2) . . ?
C32 C31 B1 120.9(2) . . ?
C36 C31 B1 124.0(2) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 C55 122.8(2) . . ?
C59 C60 H60 118.6 . . ?
C66 C61 B2 119.4(2) . . ?
C62 C61 C66 114.8(2) . . ?
C62 C61 B2 125.7(2) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 C25 122.8(3) . . ?
C29 C30 H30 118.6 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33 120.3 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(2) . . ?
C47 C46 H46 120.4 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(2) . . ?
C41 C40 H40 120.6 . . ?
C61 C66 H66 118.6 . . ?
C65 C66 C61 122.9(2) . . ?
C65 C66 H66 118.6 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.9(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41 119.8 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
N3 C19 C20 115.0(2) . . ?
N3 C19 C18 121.3(3) . . ?
C18 C19 C20 123.7(3) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123.1(2) . . ?
C63 C62 H62 118.5 . . ?
C72 C71 H71 120.1 . . ?
C72 C71 C70 119.9(2) . . ?
C70 C71 H71 120.1 . . ?
C25 C26 H26 118.2 . . ?
C27 C26 C25 123.6(3) . . ?
C27 C26 H26 118.2 . . ?
C66 C65 H65 119.8 . . ?
C66 C65 C64 120.4(3) . . ?
C64 C65 H65 119.8 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.1(2) . . ?
C59 C58 H58 120.4 . . ?
N2 C14 C13 122.4(3) . . ?
N2 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C71 C70 H70 120.5 . . ?
C69 C70 C71 119.0(2) . . ?
C69 C70 H70 120.5 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C49 C54 H54 118.7 . . ?
C49 C54 C53 122.5(3) . . ?
C53 C54 H54 118.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(2) . . ?
C70 C69 H69 119.9 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
N3 C15 H15 119.0 . . ?
N3 C15 C16 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.5 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.5 . . ?
C60 C59 H59 119.9 . . ?
C58 C59 C60 120.2(2) . . ?
C58 C59 H59 119.9 . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
N4 C20 C19 115.1(2) . . ?
N4 C20 C21 120.8(3) . . ?
C21 C20 C19 124.1(3) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
N4 C24 C23 123.1(3) . . ?
N4 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C55 B2 C49 110.19(19) . . ?
C55 B2 C67 110.57(19) . . ?
C55 B2 C61 107.1(2) . . ?
C67 B2 C49 107.3(2) . . ?
C61 B2 C49 109.88(19) . . ?
C61 B2 C67 111.7(2) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 B1 C43 111.9(2) . . ?
C37 B1 C43 111.8(2) . . ?
C37 B1 C25 107.15(19) . . ?
C31 B1 C43 107.36(19) . . ?
C31 B1 C25 109.7(2) . . ?
C31 B1 C37 109.0(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.3 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C73 C74 174.2(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
S1A O1A Ru2 136.8(18) . . ?
O1A S1A C1A 109(2) . . ?
O1A S1A C2A 114.3(17) . . ?
C1A S1A C2A 98(2) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1 Ru2 N3 176.5(3) . . ?
N4 Ru2 N3 82.6(2) . . ?
N4 Ru2 N1 100.4(3) . . ?
N4 Ru2 N2 96.2(3) . . ?
N2 Ru2 N3 95.64(19) . . ?
N2 Ru2 N1 82.21(19) . . ?
O1A Ru2 N3 93.9(8) . . ?
O1A Ru2 N1 83.4(7) . . ?
O1A Ru2 N4 172.6(9) . . ?
O1A Ru2 N2 90.7(9) . . ?
O2A Ru2 N3 93.1(10) . . ?
O2A Ru2 N1 89.2(10) . . ?
O2A Ru2 N4 81.2(11) . . ?
O2A Ru2 N2 170.5(11) . . ?
O2A Ru2 O1A 92.5(14) . . ?
S2A O2A Ru2 126.2(19) . . ?
O2A S2A C3A 103(2) . . ?
O2A S2A C4A 106(4) . . ?
C4A S2A C3A 107(4) . . ?
S2A C3A H3AA 109.5 . . ?
S2A C3A H3AB 109.5 . . ?
S2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
S2A C4A H4AA 109.5 . . ?
S2A C4A H4AB 109.5 . . ?
S2A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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 S2 2.2777(11) . ?
Ru1 S1 2.2698(15) . ?
Ru1 N3 2.073(2) . ?
Ru1 N1 2.082(2) . ?
Ru1 N4 2.113(3) . ?
Ru1 N2 2.117(2) . ?
S2 O2 1.479(2) . ?
S2 C4 1.774(6) . ?
S2 C3 1.778(3) . ?
S1 O1 1.476(2) . ?
S1 C2 1.794(4) . ?
S1 C1 1.783(3) . ?
N3 C19 1.364(3) . ?
N3 C15 1.354(4) . ?
N3 Ru2 2.099(5) . ?
N1 C9 1.360(3) . ?
N1 C5 1.346(3) . ?
N1 Ru2 2.028(5) . ?
N4 C20 1.370(3) . ?
N4 C24 1.336(4) . ?
N4 Ru2 1.883(6) . ?
N2 C10 1.355(3) . ?
N2 C14 1.342(3) . ?
N2 Ru2 1.983(5) . ?
C43 C44 1.413(3) . ?
C43 C48 1.403(3) . ?
C43 B1 1.648(4) . ?
C25 C30 1.401(4) . ?
C25 C26 1.400(4) . ?
C25 B1 1.648(4) . ?
C49 C50 1.401(4) . ?
C49 C54 1.395(3) . ?
C49 B2 1.646(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C37 C42 1.400(3) . ?
C37 C38 1.408(3) . ?
C37 B1 1.644(4) . ?
C9 C10 1.477(4) . ?
C9 C8 1.388(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.398(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.400(3) . ?
C68 C69 1.395(4) . ?
C55 C56 1.409(3) . ?
C55 C60 1.399(3) . ?
C55 B2 1.637(4) . ?
C67 C72 1.409(3) . ?
C67 B2 1.646(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.386(4) . ?
C10 C11 1.392(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(4) . ?
C32 C33 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.380(4) . ?
C31 C36 1.402(4) . ?
C31 B1 1.641(4) . ?
C60 H60 0.9500 . ?
C60 C59 1.390(4) . ?
C61 C66 1.413(4) . ?
C61 C62 1.399(3) . ?
C61 B2 1.645(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C46 H46 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C13 C12 1.374(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.379(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.390(4) . ?
C63 C64 1.387(4) . ?
C41 H41 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.387(4) . ?
C19 C20 1.476(4) . ?
C19 C18 1.382(4) . ?
C62 H62 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.381(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(4) . ?
C14 H14 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.400(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.374(4) . ?
C23 C24 1.380(4) . ?
C69 H69 0.9500 . ?
C64 H64 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C11 H11 0.9500 . ?
C59 H59 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(4) . ?
C53 H53 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.381(4) . ?
C20 C21 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(4) . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.395(4) . ?
C6 H6 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.376(4) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.370(4) . ?
C34 H34 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C27 H27 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C73 N5 1.185(10) . ?
C73 C74 1.321(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O1A S1A 1.561(17) . ?
O1A Ru2 1.81(3) . ?
S1A C1A 1.69(4) . ?
S1A C2A 1.80(4) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
Ru2 O2A 1.80(3) . ?
O2A S2A 1.53(3) . ?
S2A C3A 1.76(5) . ?
S2A C4A 1.65(9) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 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 N3 C19 C20 3.0(3) . . . . ?
Ru1 N3 C19 C18 -178.1(2) . . . . ?
Ru1 N3 C15 C16 177.9(2) . . . . ?
Ru1 N1 C9 C10 -1.8(3) . . . . ?
Ru1 N1 C9 C8 179.3(2) . . . . ?
Ru1 N1 C5 C6 178.3(2) . . . . ?
Ru1 N4 C20 C19 -4.8(3) . . . . ?
Ru1 N4 C20 C21 176.7(2) . . . . ?
Ru1 N4 C24 C23 -177.0(2) . . . . ?
Ru1 N2 C10 C9 8.5(3) . . . . ?
Ru1 N2 C10 C11 -171.41(19) . . . . ?
Ru1 N2 C14 C13 172.4(2) . . . . ?
N3 C19 C20 N4 1.2(4) . . . . ?
N3 C19 C20 C21 179.7(3) . . . . ?
N3 C19 C18 C17 0.8(5) . . . . ?
N3 C15 C16 C17 -0.9(5) . . . . ?
N3 Ru2 O2A S2A -1(3) . . . . ?
N1 C9 C10 N2 -4.5(3) . . . . ?
N1 C9 C10 C11 175.4(2) . . . . ?
N1 C9 C8 C7 1.3(4) . . . . ?
N1 C5 C6 C7 3.2(5) . . . . ?
N1 Ru2 O2A S2A 177(2) . . . . ?
N4 C20 C21 C22 0.4(4) . . . . ?
N4 Ru2 O2A S2A -82(2) . . . . ?
N2 C10 C11 C12 -2.0(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C43 C48 C47 C46 1.4(4) . . . . ?
C25 C30 C29 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C49 C54 C53 C52 -0.7(5) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C44 C43 B1 C25 72.8(3) . . . . ?
C44 C43 B1 C37 -167.0(2) . . . . ?
C44 C43 B1 C31 -47.6(3) . . . . ?
C44 C45 C46 C47 -0.7(4) . . . . ?
C37 C42 C41 C40 0.2(4) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C9 N1 C5 C6 -0.9(4) . . . . ?
C9 C10 C11 C12 178.1(2) . . . . ?
C9 C8 C7 C6 1.0(4) . . . . ?
C42 C37 C38 C39 -3.0(4) . . . . ?
C42 C37 B1 C43 122.2(2) . . . . ?
C42 C37 B1 C25 -114.8(2) . . . . ?
C42 C37 B1 C31 3.7(3) . . . . ?
C68 C67 C72 C71 3.7(4) . . . . ?
C68 C67 B2 C49 129.3(2) . . . . ?
C68 C67 B2 C55 9.1(3) . . . . ?
C68 C67 B2 C61 -110.1(3) . . . . ?
C55 C56 C57 C58 1.2(4) . . . . ?
C55 C60 C59 C58 -0.4(4) . . . . ?
C67 C68 C69 C70 -0.6(4) . . . . ?
C67 C72 C71 C70 -1.8(4) . . . . ?
C72 C67 B2 C49 -50.6(3) . . . . ?
C72 C67 B2 C55 -170.9(2) . . . . ?
C72 C67 B2 C61 69.9(3) . . . . ?
C72 C71 C70 C69 -1.6(4) . . . . ?
C10 N2 C14 C13 -1.4(4) . . . . ?
C10 C9 C8 C7 -177.4(2) . . . . ?
C32 C31 C36 C35 -1.5(4) . . . . ?
C32 C31 B1 C43 -45.0(3) . . . . ?
C32 C31 B1 C25 -166.7(2) . . . . ?
C32 C31 B1 C37 76.3(3) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C56 C55 C60 C59 2.0(4) . . . . ?
C56 C55 B2 C49 173.4(2) . . . . ?
C56 C55 B2 C67 -68.1(3) . . . . ?
C56 C55 B2 C61 53.9(3) . . . . ?
C56 C57 C58 C59 0.5(4) . . . . ?
C38 C37 C42 C41 2.4(3) . . . . ?
C38 C37 B1 C43 -58.6(3) . . . . ?
C38 C37 B1 C25 64.3(3) . . . . ?
C38 C37 B1 C31 -177.1(2) . . . . ?
C38 C39 C40 C41 1.8(4) . . . . ?
C50 C49 C54 C53 -1.2(4) . . . . ?
C50 C49 B2 C55 70.1(3) . . . . ?
C50 C49 B2 C67 -50.4(3) . . . . ?
C50 C49 B2 C61 -172.1(2) . . . . ?
C50 C51 C52 C53 -0.9(4) . . . . ?
C48 C43 C44 C45 1.3(3) . . . . ?
C48 C43 B1 C25 -109.0(3) . . . . ?
C48 C43 B1 C37 11.2(3) . . . . ?
C48 C43 B1 C31 130.6(2) . . . . ?
C48 C47 C46 C45 0.0(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C31 C36 C35 C34 0.4(5) . . . . ?
C60 C55 C56 C57 -2.4(4) . . . . ?
C60 C55 B2 C49 -5.5(3) . . . . ?
C60 C55 B2 C67 113.0(3) . . . . ?
C60 C55 B2 C61 -125.0(3) . . . . ?
C61 C66 C65 C64 1.0(4) . . . . ?
C30 C25 C26 C27 -0.6(4) . . . . ?
C30 C25 B1 C43 -33.5(3) . . . . ?
C30 C25 B1 C37 -156.4(2) . . . . ?
C30 C25 B1 C31 85.5(3) . . . . ?
C30 C29 C28 C27 1.0(5) . . . . ?
C33 C32 C31 C36 1.4(4) . . . . ?
C33 C32 C31 B1 -173.8(2) . . . . ?
C51 C52 C53 C54 1.8(4) . . . . ?
C57 C58 C59 C60 -1.0(4) . . . . ?
C13 C12 C11 C10 -0.7(4) . . . . ?
C39 C40 C41 C42 -2.4(4) . . . . ?
C66 C61 C62 C63 0.5(4) . . . . ?
C66 C61 B2 C49 -74.0(3) . . . . ?
C66 C61 B2 C55 45.7(3) . . . . ?
C66 C61 B2 C67 167.0(2) . . . . ?
C66 C65 C64 C63 -0.2(4) . . . . ?
C8 C9 C10 N2 174.3(2) . . . . ?
C8 C9 C10 C11 -5.8(4) . . . . ?
C8 C7 C6 C5 -3.1(4) . . . . ?
C19 N3 C15 C16 0.4(4) . . . . ?
C19 C20 C21 C22 -178.0(3) . . . . ?
C19 C18 C17 C16 -1.3(6) . . . . ?
C62 C61 C66 C65 -1.1(4) . . . . ?
C62 C61 B2 C49 102.5(3) . . . . ?
C62 C61 B2 C55 -137.8(2) . . . . ?
C62 C61 B2 C67 -16.6(3) . . . . ?
C62 C63 C64 C65 -0.5(4) . . . . ?
C71 C70 C69 C68 2.7(4) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C26 C25 B1 C43 149.6(2) . . . . ?
C26 C25 B1 C37 26.8(3) . . . . ?
C26 C25 B1 C31 -91.4(3) . . . . ?
C14 N2 C10 C9 -177.0(2) . . . . ?
C14 N2 C10 C11 3.0(4) . . . . ?
C14 C13 C12 C11 2.3(4) . . . . ?
C54 C49 C50 C51 2.1(4) . . . . ?
C54 C49 B2 C55 -108.4(3) . . . . ?
C54 C49 B2 C67 131.2(3) . . . . ?
C54 C49 B2 C61 9.4(3) . . . . ?
C23 C22 C21 C20 0.5(4) . . . . ?
C69 C68 C67 C72 -2.5(4) . . . . ?
C69 C68 C67 B2 177.5(2) . . . . ?
C64 C63 C62 C61 0.3(4) . . . . ?
C12 C13 C14 N2 -1.3(4) . . . . ?
C15 N3 C19 C20 -179.2(2) . . . . ?
C15 N3 C19 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C5 N1 C9 C10 177.5(2) . . . . ?
C5 N1 C9 C8 -1.4(4) . . . . ?
C29 C28 C27 C26 -1.3(5) . . . . ?
C20 N4 C24 C23 0.0(4) . . . . ?
C20 N4 Ru2 N3 9.9(3) . . . . ?
C20 N4 Ru2 N1 -168.2(2) . . . . ?
C20 N4 Ru2 N2 -85.0(3) . . . . ?
C20 N4 Ru2 O2A 104.2(10) . . . . ?
C20 C19 C18 C17 179.5(3) . . . . ?
C22 C23 C24 N4 1.0(5) . . . . ?
C24 N4 C20 C19 177.9(2) . . . . ?
C24 N4 C20 C21 -0.7(4) . . . . ?
C24 N4 Ru2 N3 -177.8(2) . . . . ?
C24 N4 Ru2 N1 4.1(4) . . . . ?
C24 N4 Ru2 N2 87.3(3) . . . . ?
C24 N4 Ru2 O2A -83.4(11) . . . . ?
C24 C23 C22 C21 -1.2(5) . . . . ?
C36 C31 B1 C43 140.3(3) . . . . ?
C36 C31 B1 C25 18.5(3) . . . . ?
C36 C31 B1 C37 -98.5(3) . . . . ?
C36 C35 C34 C33 1.0(5) . . . . ?
B2 C49 C50 C51 -176.5(2) . . . . ?
B2 C49 C54 C53 177.3(3) . . . . ?
B2 C55 C56 C57 178.6(2) . . . . ?
B2 C55 C60 C59 -179.1(2) . . . . ?
B2 C67 C72 C71 -176.3(2) . . . . ?
B2 C61 C66 C65 175.7(2) . . . . ?
B2 C61 C62 C63 -176.1(2) . . . . ?
B1 C43 C44 C45 179.7(2) . . . . ?
B1 C43 C48 C47 179.7(2) . . . . ?
B1 C25 C30 C29 -176.8(3) . . . . ?
B1 C25 C26 C27 176.6(2) . . . . ?
B1 C37 C42 C41 -178.4(2) . . . . ?
B1 C37 C38 C39 177.8(2) . . . . ?
B1 C31 C36 C35 173.5(3) . . . . ?
C18 C19 C20 N4 -177.6(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
O1A Ru2 O2A S2A 93(3) . . . . ?
S1A O1A Ru2 N3 166(3) . . . . ?
S1A O1A Ru2 N1 -16(3) . . . . ?
S1A O1A Ru2 N2 -98(3) . . . . ?
S1A O1A Ru2 O2A 73(3) . . . . ?
Ru2 N3 C19 C20 6.2(3) . . . . ?
Ru2 N3 C19 C18 -175.0(3) . . . . ?
Ru2 N3 C15 C16 173.5(3) . . . . ?
Ru2 N1 C9 C10 5.5(3) . . . . ?
Ru2 N1 C9 C8 -173.4(3) . . . . ?
Ru2 N1 C5 C6 169.6(3) . . . . ?
Ru2 N4 C20 C19 -9.3(4) . . . . ?
Ru2 N4 C20 C21 172.2(3) . . . . ?
Ru2 N4 C24 C23 -172.3(3) . . . . ?
Ru2 N2 C10 C9 1.2(3) . . . . ?
Ru2 N2 C10 C11 -178.8(3) . . . . ?
Ru2 N2 C14 C13 -179.4(3) . . . . ?
Ru2 O1A S1A C1A 105(3) . . . . ?
Ru2 O1A S1A C2A -147(3) . . . . ?
Ru2 O2A S2A C3A 167(3) . . . . ?
Ru2 O2A S2A C4A -81(5) . . . . ?
