# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_p21_c
_database_code_depnum_ccdc_archive 'CCDC 2226309'
loop_
_audit_author_name
_audit_author_address
'Zoe Marr'
;University at Buffalo
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H28 N4 O2 Ru S2, 2(C24 H20 B), 0.752(C2 H3 N)'
_chemical_formula_sum            'C73.50 H70.26 B2 N4.75 O2 Ru S2'
_chemical_formula_weight         1239.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.0253(7)
_cell_length_b                   14.2617(5)
_cell_length_c                   22.4081(8)
_cell_angle_alpha                90
_cell_angle_beta                 119.2740(10)
_cell_angle_gamma                90
_cell_volume                     6139.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.9415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2586
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            122962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11910
_reflns_number_total             15300
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         15300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+8.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_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. Others
 Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(N5)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C44(H44), C36(H36), C13(H13), C71(H71), C48(H48), C68(H68),
 C32(H32), C30(H30), C42(H42), C50(H50), C72(H72), C33(H33), C47(H47), C35(H35),
  C62(H62), C29(H29), C46(H46), C34(H34), C59(H59), C70(H70), C58(H58), C8(H8),
 C63(H63), C60(H60), C23(H23), C45(H45), C66(H66), C14(H14), C64(H64), C5(H5),
 C65(H65), C56(H56), C52(H52), C38(H38), C7(H7), C51(H51), C24(H24), C57(H57),
 C11(H11), C53(H53), C15(H15), C26(H26), C12(H12), C69(H69), C40(H40), C22(H22),
  C6(H6), C41(H41), C28(H28), C21(H21), C39(H39), C27(H27), C18(H18), C17(H17),
 C16(H16)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C74(H74A,
 H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79279(2) 0.54530(2) 0.50202(2) 0.01881(6) Uani 1 1 d . . . A 1
S2 S 0.89210(3) 0.50494(4) 0.49984(3) 0.02090(13) Uani 1 1 d . . . A 1
S1 S 0.83227(3) 0.69689(4) 0.52204(3) 0.02307(13) Uani 1 1 d . . . A 1
O1 O 0.90607(9) 0.71085(13) 0.57443(10) 0.0279(4) Uani 1 1 d . . . A 1
O2 O 0.90920(10) 0.56433(13) 0.45580(10) 0.0283(4) Uani 1 1 d . . . A 1
N3 N 0.83598(11) 0.50165(14) 0.60326(10) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.73151(11) 0.57516(15) 0.39886(11) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.75613(11) 0.40813(15) 0.48964(11) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.69886(10) 0.58581(14) 0.49717(10) 0.0201(4) Uani 1 1 d . . . . .
C31 C 0.83072(12) 0.38586(16) 0.23232(12) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.66667(13) 0.60858(17) 0.37970(13) 0.0208(5) Uani 1 1 d . . . . .
C43 C 0.73789(12) 0.50894(17) 0.13897(12) 0.0174(5) Uani 1 1 d . . . . .
C54 C 0.48932(12) 0.44007(17) 0.39907(12) 0.0199(5) Uani 1 1 d . . . . .
H54 H 0.484657 0.502645 0.407797 0.024 Uiso 1 1 calc R U . . .
C37 C 0.83331(12) 0.43077(17) 0.11475(12) 0.0188(5) Uani 1 1 d . . . . .
C44 C 0.72054(13) 0.60336(17) 0.14011(12) 0.0196(5) Uani 1 1 d . . . . .
H44 H 0.756336 0.646636 0.162020 0.024 Uiso 1 1 calc R U . . .
C10 C 0.64954(12) 0.61846(16) 0.43535(12) 0.0194(5) Uani 1 1 d . . . . .
C49 C 0.45061(12) 0.40673(16) 0.33192(12) 0.0171(5) Uani 1 1 d . . . . .
C55 C 0.41314(12) 0.45566(16) 0.20413(12) 0.0173(4) Uani 1 1 d . . . . .
C67 C 0.39791(12) 0.57954(17) 0.28671(12) 0.0182(5) Uani 1 1 d . . . . .
C36 C 0.77804(13) 0.34128(17) 0.23974(12) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.732081 0.358810 0.210932 0.024 Uiso 1 1 calc R U . . .
C13 C 0.62504(14) 0.62438(18) 0.54379(14) 0.0258(5) Uani 1 1 d . . . . .
H13 H 0.616926 0.623809 0.580811 0.031 Uiso 1 1 calc R U . . .
C71 C 0.37954(13) 0.69991(18) 0.35461(13) 0.0235(5) Uani 1 1 d . . . . .
H71 H 0.365508 0.714990 0.386410 0.028 Uiso 1 1 calc R U . . .
C48 C 0.68050(12) 0.44929(17) 0.10177(12) 0.0203(5) Uani 1 1 d . . . . .
H48 H 0.688862 0.386586 0.096947 0.024 Uiso 1 1 calc R U . . .
C68 C 0.42041(12) 0.65241(17) 0.26039(12) 0.0205(5) Uani 1 1 d . . . . .
H68 H 0.433856 0.638023 0.228050 0.025 Uiso 1 1 calc R U . . .
C32 C 0.89885(12) 0.35690(17) 0.27927(12) 0.0195(5) Uani 1 1 d . . . . .
H32 H 0.935834 0.384976 0.277109 0.023 Uiso 1 1 calc R U . . .
C25 C 0.87194(12) 0.55506(16) 0.21730(12) 0.0182(5) Uani 1 1 d . . . . .
C30 C 0.87948(12) 0.58705(17) 0.27971(12) 0.0200(5) Uani 1 1 d . . . . .
H30 H 0.856714 0.554684 0.299054 0.024 Uiso 1 1 calc R U . . .
C42 C 0.88431(14) 0.3646(2) 0.12476(13) 0.0273(6) Uani 1 1 d . . . . .
H42 H 0.910081 0.337532 0.167781 0.033 Uiso 1 1 calc R U . . .
C50 C 0.46321(13) 0.31258(17) 0.32287(13) 0.0226(5) Uani 1 1 d . . . . .
H50 H 0.440942 0.287948 0.278822 0.027 Uiso 1 1 calc R U . . .
C72 C 0.37631(13) 0.60766(17) 0.33357(12) 0.0210(5) Uani 1 1 d . . . . .
H72 H 0.359082 0.562383 0.351252 0.025 Uiso 1 1 calc R U . . .
C33 C 0.91352(13) 0.28855(17) 0.32860(12) 0.0218(5) Uani 1 1 d . . . . .
H33 H 0.959399 0.272013 0.358657 0.026 Uiso 1 1 calc R U . . .
C47 C 0.61186(13) 0.48007(19) 0.07192(13) 0.0230(5) Uani 1 1 d . . . . .
H47 H 0.575620 0.437793 0.048756 0.028 Uiso 1 1 calc R U . . .
C19 C 0.81621(14) 0.41423(18) 0.61254(14) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.79164(14) 0.27180(18) 0.28847(13) 0.0245(5) Uani 1 1 d . . . . .
H35 H 0.754986 0.243428 0.291079 0.029 Uiso 1 1 calc R U . . .
C62 C 0.25767(13) 0.49017(17) 0.19350(13) 0.0219(5) Uani 1 1 d . . . . .
H62 H 0.267624 0.548116 0.181266 0.026 Uiso 1 1 calc R U . . .
C29 C 0.91934(13) 0.66480(17) 0.31411(13) 0.0232(5) Uani 1 1 d . . . . .
H29 H 0.923199 0.683148 0.355649 0.028 Uiso 1 1 calc R U . . .
C46 C 0.59731(13) 0.57342(19) 0.07658(12) 0.0237(5) Uani 1 1 d . . . . .
H46 H 0.551527 0.594035 0.057635 0.028 Uiso 1 1 calc R U . . .
C34 C 0.85932(14) 0.24493(18) 0.33290(13) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.868502 0.198295 0.365236 0.029 Uiso 1 1 calc R U . . .
C59 C 0.50168(13) 0.46635(17) 0.16842(13) 0.0222(5) Uani 1 1 d . . . . .
H59 H 0.547626 0.478145 0.179813 0.027 Uiso 1 1 calc R U . . .
C61 C 0.31345(13) 0.43375(16) 0.23972(12) 0.0186(5) Uani 1 1 d . . . . .
C70 C 0.40359(13) 0.76957(18) 0.32840(14) 0.0256(5) Uani 1 1 d . . . . .
H70 H 0.406322 0.831413 0.342671 0.031 Uiso 1 1 calc R U . . .
C58 C 0.45319(14) 0.44407(19) 0.10155(13) 0.0255(5) Uani 1 1 d . . . . .
H58 H 0.466197 0.441156 0.067871 0.031 Uiso 1 1 calc R U . . .
C8 C 0.62056(14) 0.63035(18) 0.31226(13) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.576951 0.654861 0.300308 0.029 Uiso 1 1 calc R U . . .
C63 C 0.18883(14) 0.46323(19) 0.16552(14) 0.0266(5) Uani 1 1 d . . . . .
H63 H 0.153728 0.502344 0.134620 0.032 Uiso 1 1 calc R U . . .
C60 C 0.48196(13) 0.47111(16) 0.21835(12) 0.0202(5) Uani 1 1 d . . . . .
H60 H 0.515575 0.485079 0.263012 0.024 Uiso 1 1 calc R U . . .
C23 C 0.69163(15) 0.2742(2) 0.42629(16) 0.0350(7) Uani 1 1 d . . . . .
H23 H 0.665337 0.245233 0.384101 0.042 Uiso 1 1 calc R U . . .
C45 C 0.65184(14) 0.63518(19) 0.10977(12) 0.0239(5) Uani 1 1 d . . . . .
H45 H 0.642862 0.698430 0.111983 0.029 Uiso 1 1 calc R U . . .
C66 C 0.29409(13) 0.34825(17) 0.25636(13) 0.0224(5) Uani 1 1 d . . . . .
H66 H 0.328879 0.308289 0.286707 0.027 Uiso 1 1 calc R U . . .
C14 C 0.68588(14) 0.58831(18) 0.55001(13) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.719180 0.564841 0.592170 0.028 Uiso 1 1 calc R U . . .
C64 C 0.17198(14) 0.37776(19) 0.18349(14) 0.0277(6) Uani 1 1 d . . . . .
H64 H 0.125762 0.359264 0.164938 0.033 Uiso 1 1 calc R U . . .
C5 C 0.74923(15) 0.5611(2) 0.34985(13) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.793592 0.538762 0.362572 0.034 Uiso 1 1 calc R U . . .
C65 C 0.22511(14) 0.32063(18) 0.22945(14) 0.0264(5) Uani 1 1 d . . . . .
H65 H 0.214620 0.263570 0.242365 0.032 Uiso 1 1 calc R U . . .
C56 C 0.36605(13) 0.43224(18) 0.13659(13) 0.0232(5) Uani 1 1 d . . . . .
H56 H 0.320038 0.420088 0.124805 0.028 Uiso 1 1 calc R U . . .
C52 C 0.54261(13) 0.28990(19) 0.44241(13) 0.0255(5) Uani 1 1 d . . . . .
H52 H 0.571359 0.251238 0.478798 0.031 Uiso 1 1 calc R U . . .
C38 C 0.79720(13) 0.46812(18) 0.04864(12) 0.0227(5) Uani 1 1 d . . . . .
H38 H 0.762808 0.512526 0.039464 0.027 Uiso 1 1 calc R U . . .
C7 C 0.63960(14) 0.61549(19) 0.26265(13) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.609135 0.630322 0.217165 0.032 Uiso 1 1 calc R U . . .
C51 C 0.50718(14) 0.25459(18) 0.37636(13) 0.0251(5) Uani 1 1 d . . . . .
H51 H 0.512890 0.192247 0.367973 0.030 Uiso 1 1 calc R U . . .
C4 C 0.96710(14) 0.5015(2) 0.58158(13) 0.0285(6) Uani 1 1 d . . . A 1
H4A H 0.974394 0.562066 0.602776 0.043 Uiso 1 1 calc R U . A 1
H4B H 1.006830 0.485054 0.576909 0.043 Uiso 1 1 calc R U . A 1
H4C H 0.960800 0.455683 0.609443 0.043 Uiso 1 1 calc R U . A 1
C24 C 0.71719(14) 0.3638(2) 0.43010(14) 0.0296(6) Uani 1 1 d . . . . .
H24 H 0.706942 0.394617 0.389667 0.035 Uiso 1 1 calc R U . . .
C57 C 0.38554(14) 0.4263(2) 0.08573(13) 0.0281(6) Uani 1 1 d . . . . .
H57 H 0.352657 0.410371 0.041207 0.034 Uiso 1 1 calc R U . . .
C11 C 0.58816(13) 0.65785(18) 0.42666(14) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.555418 0.681572 0.384341 0.031 Uiso 1 1 calc R U . . .
C53 C 0.53462(13) 0.38316(19) 0.45340(13) 0.0235(5) Uani 1 1 d . . . . .
H53 H 0.559518 0.408218 0.497182 0.028 Uiso 1 1 calc R U . . .
C15 C 0.87799(15) 0.55242(19) 0.65918(13) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.891424 0.612012 0.653329 0.033 Uiso 1 1 calc R U . . .
C26 C 0.90838(14) 0.6064(2) 0.19203(14) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.905987 0.587474 0.151208 0.034 Uiso 1 1 calc R U . . .
C12 C 0.57637(14) 0.66134(19) 0.48181(14) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.535860 0.688457 0.477119 0.034 Uiso 1 1 calc R U . . .
C69 C 0.42355(13) 0.74556(17) 0.28050(14) 0.0242(5) Uani 1 1 d . . . . .
H69 H 0.439050 0.791676 0.261790 0.029 Uiso 1 1 calc R U . . .
C40 C 0.86042(15) 0.3761(2) 0.00806(14) 0.0360(7) Uani 1 1 d . . . . .
H40 H 0.869130 0.357530 -0.026821 0.043 Uiso 1 1 calc R U . . .
C22 C 0.70556(15) 0.2286(2) 0.48562(16) 0.0342(7) Uani 1 1 d . . . . .
H22 H 0.688269 0.168617 0.484000 0.041 Uiso 1 1 calc R U . . .
C20 C 0.77090(14) 0.36259(18) 0.54896(14) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.70402(15) 0.5786(2) 0.28137(14) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.717058 0.565509 0.248549 0.036 Uiso 1 1 calc R U . . .
C41 C 0.89794(15) 0.3376(2) 0.07272(14) 0.0355(7) Uani 1 1 d . . . . .
H41 H 0.932429 0.293544 0.081484 0.043 Uiso 1 1 calc R U . . .
C28 C 0.95322(14) 0.71471(19) 0.28616(14) 0.0295(6) Uani 1 1 d . . . . .
H28 H 0.979039 0.767779 0.308140 0.035 Uiso 1 1 calc R U . . .
C1 C 0.78255(15) 0.7702(2) 0.54670(17) 0.0354(7) Uani 1 1 d . . . A 1
H1A H 0.734994 0.771510 0.510716 0.053 Uiso 1 1 calc R U . A 1
H1B H 0.801231 0.832649 0.555005 0.053 Uiso 1 1 calc R U . A 1
H1C H 0.784693 0.745939 0.587649 0.053 Uiso 1 1 calc R U . A 1
B2 B 0.39384(14) 0.46895(18) 0.26593(13) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.74562(15) 0.27279(19) 0.54790(16) 0.0315(6) Uani 1 1 d . . . . .
H21 H 0.755508 0.242820 0.588521 0.038 Uiso 1 1 calc R U . . .
C39 C 0.81002(15) 0.4423(2) -0.00425(14) 0.0314(6) Uani 1 1 d . . . . .
H39 H 0.784849 0.469451 -0.047310 0.038 Uiso 1 1 calc R U . . .
C2 C 0.81920(17) 0.7571(2) 0.44707(15) 0.0368(7) Uani 1 1 d . . . A 1
H2A H 0.844672 0.726000 0.428210 0.055 Uiso 1 1 calc R U . A 1
H2B H 0.835360 0.820493 0.458573 0.055 Uiso 1 1 calc R U . A 1
H2C H 0.770524 0.757167 0.414003 0.055 Uiso 1 1 calc R U . A 1
C27 C 0.94840(15) 0.6852(2) 0.22565(15) 0.0346(7) Uani 1 1 d . . . . .
H27 H 0.971784 0.717628 0.206982 0.041 Uiso 1 1 calc R U . . .
C3 C 0.89223(16) 0.3867(2) 0.47422(17) 0.0363(7) Uani 1 1 d . . . A 1
H3A H 0.882097 0.345404 0.502060 0.054 Uiso 1 1 calc R U . A 1
H3B H 0.937177 0.371695 0.479706 0.054 Uiso 1 1 calc R U . A 1
H3C H 0.857501 0.379206 0.427097 0.054 Uiso 1 1 calc R U . A 1
C18 C 0.83890(19) 0.3785(2) 0.67765(16) 0.0402(8) Uani 1 1 d . . . . .
H18 H 0.825214 0.318954 0.683252 0.048 Uiso 1 1 calc R U . . .
B1 B 0.81819(13) 0.46892(18) 0.17580(13) 0.0167(5) Uani 1 1 d . . . . .
C17 C 0.8817(2) 0.4316(2) 0.73372(17) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.896915 0.408375 0.777553 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9019(2) 0.5193(2) 0.72491(16) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.931148 0.555729 0.762527 0.051 Uiso 1 1 calc R U . . .
C73 C 0.9836(3) 0.8777(6) 0.5225(3) 0.075(2) Uani 0.752(6) 1 d . . P . .
C74 C 0.9838(3) 0.9276(4) 0.5728(4) 0.072(2) Uani 0.752(6) 1 d . . P . .
H74A H 0.936882 0.944377 0.560599 0.108 Uiso 0.752(6) 1 calc R U P . .
H74B H 1.010817 0.983525 0.580158 0.108 Uiso 0.752(6) 1 calc R U P . .
H74C H 1.003745 0.891006 0.614046 0.108 Uiso 0.752(6) 1 calc R U P . .
N5 N 0.9847(3) 0.8257(6) 0.4815(3) 0.107(3) Uani 0.752(6) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2853(6) . ?
Ru1 S1 2.2912(7) . ?
Ru1 N3 2.080(2) . ?
Ru1 N1 2.073(2) . ?
Ru1 N4 2.083(2) . ?
Ru1 N2 2.099(2) . ?
S2 O2 1.4821(18) . ?
S2 C4 1.768(3) . ?
S2 C3 1.782(3) . ?
S1 O1 1.4812(19) . ?
S1 C1 1.786(3) . ?
S1 C2 1.780(3) . ?
N3 C19 1.370(3) . ?
N3 C15 1.348(3) . ?
N1 C9 1.361(3) . ?
N1 C5 1.348(3) . ?
N4 C24 1.340(3) . ?
N4 C20 1.368(3) . ?
N2 C10 1.358(3) . ?
N2 C14 1.348(3) . ?
C31 C36 1.402(3) . ?
C31 C32 1.409(3) . ?
C31 B1 1.656(3) . ?
C9 C10 1.476(3) . ?
C9 C8 1.382(3) . ?
C43 C44 1.403(3) . ?
C43 C48 1.409(3) . ?
C43 B1 1.645(3) . ?
C54 H54 0.9300 . ?
C54 C49 1.401(3) . ?
C54 C53 1.396(3) . ?
C37 C42 1.399(4) . ?
C37 C38 1.399(3) . ?
C37 B1 1.650(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(3) . ?
C10 C11 1.387(3) . ?
C49 C50 1.406(3) . ?
C49 B2 1.652(3) . ?
C55 C60 1.405(3) . ?
C55 C56 1.394(3) . ?
C55 B2 1.646(3) . ?
C67 C68 1.400(3) . ?
C67 C72 1.407(3) . ?
C67 B2 1.635(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C13 C12 1.378(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.388(3) . ?
C71 C70 1.385(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.394(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C25 C30 1.402(3) . ?
C25 C26 1.395(3) . ?
C25 B1 1.643(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(3) . ?
C72 H72 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(4) . ?
C19 C20 1.476(4) . ?
C19 C18 1.387(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.382(4) . ?
C62 H62 0.9300 . ?
C62 C61 1.409(3) . ?
C62 C63 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.378(4) . ?
C34 H34 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.386(4) . ?
C59 C60 1.386(3) . ?
C61 C66 1.401(3) . ?
C61 B2 1.648(4) . ?
C70 H70 0.9300 . ?
C70 C69 1.387(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.390(4) . ?
C60 H60 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C23 C22 1.373(4) . ?
C45 H45 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.390(4) . ?
C14 H14 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C65 H65 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.403(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.387(4) . ?
C52 C53 1.379(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(4) . ?
C51 H51 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24 0.9300 . ?
C57 H57 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C53 H53 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(4) . ?
C12 H12 0.9300 . ?
C69 H69 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.383(4) . ?
C40 C39 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(4) . ?
C20 C21 1.392(4) . ?
C6 H6 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.373(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21 0.9300 . ?
C39 H39 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C27 H27 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.372(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C73 C74 1.332(9) . ?
C73 N5 1.192(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?

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
S2 Ru1 S1 88.06(2) . . ?
N3 Ru1 S2 90.91(6) . . ?
N3 Ru1 S1 98.14(6) . . ?
N3 Ru1 N4 78.75(9) . . ?
N3 Ru1 N2 93.01(8) . . ?
N1 Ru1 S2 97.81(6) . . ?
N1 Ru1 S1 90.13(6) . . ?
N1 Ru1 N3 168.20(8) . . ?
N1 Ru1 N4 92.62(9) . . ?
N1 Ru1 N2 78.34(8) . . ?
N4 Ru1 S2 94.20(6) . . ?
N4 Ru1 S1 176.16(6) . . ?
N4 Ru1 N2 86.77(8) . . ?
N2 Ru1 S2 176.08(6) . . ?
N2 Ru1 S1 91.18(6) . . ?
O2 S2 Ru1 115.33(8) . . ?
O2 S2 C4 107.01(13) . . ?
O2 S2 C3 106.58(13) . . ?
C4 S2 Ru1 113.82(9) . . ?
C4 S2 C3 99.20(15) . . ?
C3 S2 Ru1 113.43(10) . . ?
O1 S1 Ru1 116.51(8) . . ?
O1 S1 C1 106.10(13) . . ?
O1 S1 C2 106.96(13) . . ?
C1 S1 Ru1 112.43(10) . . ?
C2 S1 Ru1 113.55(11) . . ?
C2 S1 C1 99.73(15) . . ?
C19 N3 Ru1 115.35(17) . . ?
C15 N3 Ru1 126.36(17) . . ?
C15 N3 C19 118.2(2) . . ?
C9 N1 Ru1 115.75(16) . . ?
C5 N1 Ru1 126.01(18) . . ?
C5 N1 C9 118.2(2) . . ?
C24 N4 Ru1 126.40(19) . . ?
C24 N4 C20 118.4(2) . . ?
C20 N4 Ru1 115.09(18) . . ?
C10 N2 Ru1 115.07(15) . . ?
C14 N2 Ru1 126.08(17) . . ?
C14 N2 C10 118.7(2) . . ?
C36 C31 C32 114.8(2) . . ?
C36 C31 B1 125.2(2) . . ?
C32 C31 B1 119.9(2) . . ?
N1 C9 C10 115.4(2) . . ?
N1 C9 C8 121.4(2) . . ?
C8 C9 C10 123.2(2) . . ?
C44 C43 C48 114.6(2) . . ?
C44 C43 B1 124.0(2) . . ?
C48 C43 B1 121.4(2) . . ?
C49 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C49 122.6(2) . . ?
C42 C37 C38 115.0(2) . . ?
C42 C37 B1 124.1(2) . . ?
C38 C37 B1 120.8(2) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.9(2) . . ?
C45 C44 H44 118.6 . . ?
N2 C10 C9 114.9(2) . . ?
N2 C10 C11 121.4(2) . . ?
C11 C10 C9 123.7(2) . . ?
C54 C49 C50 114.8(2) . . ?
C54 C49 B2 125.2(2) . . ?
C50 C49 B2 120.0(2) . . ?
C60 C55 B2 119.0(2) . . ?
C56 C55 C60 115.5(2) . . ?
C56 C55 B2 125.4(2) . . ?
C68 C67 C72 114.9(2) . . ?
C68 C67 B2 125.3(2) . . ?
C72 C67 B2 119.8(2) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(2) . . ?
C43 C48 H48 118.5 . . ?
C47 C48 C43 122.9(2) . . ?
C47 C48 H48 118.5 . . ?
C67 C68 H68 118.5 . . ?
C69 C68 C67 122.9(2) . . ?
C69 C68 H68 118.5 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.3(2) . . ?
C33 C32 H32 118.4 . . ?
C30 C25 B1 120.6(2) . . ?
C26 C25 C30 115.1(2) . . ?
C26 C25 B1 124.1(2) . . ?
C25 C30 H30 118.4 . . ?
C29 C30 C25 123.2(2) . . ?
C29 C30 H30 118.4 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.5(3) . . ?
C41 C42 H42 118.8 . . ?
C49 C50 H50 118.4 . . ?
C51 C50 C49 123.3(2) . . ?
C51 C50 H50 118.4 . . ?
C67 C72 H72 118.5 . . ?
C71 C72 C67 123.0(2) . . ?
C71 C72 H72 118.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
N3 C19 C20 115.0(2) . . ?
N3 C19 C18 121.1(3) . . ?
C18 C19 C20 123.9(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C63 C62 C61 122.9(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C47 C46 H46 120.6 . . ?
C45 C46 C47 118.8(2) . . ?
C45 C46 H46 120.6 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.5 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C60 C59 C58 120.3(2) . . ?
C62 C61 B2 119.1(2) . . ?
C66 C61 C62 115.0(2) . . ?
C66 C61 B2 125.7(2) . . ?
C71 C70 H70 120.6 . . ?
C71 C70 C69 118.9(2) . . ?
C69 C70 H70 120.6 . . ?
C59 C58 H58 120.5 . . ?
C57 C58 C59 119.1(2) . . ?
C57 C58 H58 120.5 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.6(2) . . ?
C59 C60 H60 118.7 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C61 C66 H66 118.6 . . ?
C65 C66 C61 122.8(2) . . ?
C65 C66 H66 118.6 . . ?
N2 C14 C13 122.3(2) . . ?
N2 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 118.9(2) . . ?
C65 C64 H64 120.5 . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C66 C65 H65 119.9 . . ?
C64 C65 C66 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.4(2) . . ?
C57 C56 H56 118.8 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C53 C52 C51 119.1(2) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.5(2) . . ?
C39 C38 H38 118.2 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C50 C51 C52 119.8(2) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
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 . . ?
N4 C24 C23 122.7(3) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.9 . . ?
N3 C15 H15 118.8 . . ?
N3 C15 C16 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(3) . . ?
C27 C26 H26 118.7 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 120.0 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
N4 C20 C19 115.4(2) . . ?
N4 C20 C21 121.1(3) . . ?
C21 C20 C19 123.5(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
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 . . ?
C55 B2 C49 107.30(18) . . ?
C55 B2 C61 109.85(19) . . ?
C67 B2 C49 110.56(19) . . ?
C67 B2 C55 110.49(19) . . ?
C67 B2 C61 107.17(19) . . ?
C61 B2 C49 111.50(19) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 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 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
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 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C43 B1 C31 111.59(19) . . ?
C43 B1 C37 107.56(18) . . ?
C37 B1 C31 111.87(19) . . ?
C25 B1 C31 107.31(18) . . ?
C25 B1 C43 108.95(19) . . ?
C25 B1 C37 109.52(19) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
N5 C73 C74 173.7(8) . . ?
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 . . ?

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 3.7(3) . . . . ?
Ru1 N3 C19 C18 -177.2(2) . . . . ?
Ru1 N3 C15 C16 177.0(2) . . . . ?
Ru1 N1 C9 C10 -0.1(3) . . . . ?
Ru1 N1 C9 C8 -179.41(19) . . . . ?
Ru1 N1 C5 C6 176.7(2) . . . . ?
Ru1 N4 C24 C23 -176.2(2) . . . . ?
Ru1 N4 C20 C19 -5.8(3) . . . . ?
Ru1 N4 C20 C21 175.7(2) . . . . ?
Ru1 N2 C10 C9 7.6(3) . . . . ?
Ru1 N2 C10 C11 -172.38(19) . . . . ?
Ru1 N2 C14 C13 173.57(19) . . . . ?
N3 C19 C20 N4 1.4(3) . . . . ?
N3 C19 C20 C21 179.8(2) . . . . ?
N3 C19 C18 C17 0.2(5) . . . . ?
N3 C15 C16 C17 -0.5(5) . . . . ?
N1 C9 C10 N2 -5.0(3) . . . . ?
N1 C9 C10 C11 175.0(2) . . . . ?
N1 C9 C8 C7 1.9(4) . . . . ?
N1 C5 C6 C7 2.9(4) . . . . ?
N4 C20 C21 C22 0.8(4) . . . . ?
N2 C10 C11 C12 -1.9(4) . . . . ?
C31 C36 C35 C34 1.0(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C9 N1 C5 C6 -0.5(4) . . . . ?
C9 C10 C11 C12 178.2(2) . . . . ?
C9 C8 C7 C6 0.5(4) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C43 C48 C47 C46 1.5(4) . . . . ?
C54 C49 C50 C51 3.8(4) . . . . ?
C54 C49 B2 C55 129.8(2) . . . . ?
C54 C49 B2 C67 9.2(3) . . . . ?
C54 C49 B2 C61 -109.9(2) . . . . ?
C37 C42 C41 C40 -0.3(5) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C44 C43 C48 C47 -3.7(3) . . . . ?
C44 C43 B1 C31 122.3(2) . . . . ?
C44 C43 B1 C37 -114.7(2) . . . . ?
C44 C43 B1 C25 4.0(3) . . . . ?
C10 N2 C14 C13 -1.3(4) . . . . ?
C10 C9 C8 C7 -177.3(2) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C49 C54 C53 C52 -0.3(4) . . . . ?
C49 C50 C51 C52 -1.7(4) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C36 C31 B1 C43 11.5(3) . . . . ?
C36 C31 B1 C37 -109.1(3) . . . . ?
C36 C31 B1 C25 130.8(2) . . . . ?
C36 C35 C34 C33 0.5(4) . . . . ?
C71 C70 C69 C68 -1.1(4) . . . . ?
C48 C43 C44 C45 3.0(3) . . . . ?
C48 C43 B1 C31 -59.3(3) . . . . ?
C48 C43 B1 C37 63.7(3) . . . . ?
C48 C43 B1 C25 -177.6(2) . . . . ?
C48 C47 C46 C45 1.5(4) . . . . ?
C68 C67 C72 C71 -2.5(4) . . . . ?
C68 C67 B2 C49 113.5(2) . . . . ?
C68 C67 B2 C55 -5.2(3) . . . . ?
C68 C67 B2 C61 -124.8(2) . . . . ?
C32 C31 C36 C35 -1.7(3) . . . . ?
C32 C31 B1 C43 -166.5(2) . . . . ?
C32 C31 B1 C37 72.9(3) . . . . ?
C32 C31 B1 C25 -47.3(3) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C25 C30 C29 C28 0.6(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
C30 C25 B1 C31 -45.5(3) . . . . ?
C30 C25 B1 C43 75.5(3) . . . . ?
C30 C25 B1 C37 -167.1(2) . . . . ?
C30 C29 C28 C27 -1.7(4) . . . . ?
C42 C37 C38 C39 0.1(4) . . . . ?
C42 C37 B1 C31 -34.2(3) . . . . ?
C42 C37 B1 C43 -157.1(2) . . . . ?
C42 C37 B1 C25 84.6(3) . . . . ?
C50 C49 B2 C55 -50.1(3) . . . . ?
C50 C49 B2 C67 -170.6(2) . . . . ?
C50 C49 B2 C61 70.2(3) . . . . ?
C72 C67 C68 C69 2.1(4) . . . . ?
C72 C67 B2 C49 -68.0(3) . . . . ?
C72 C67 B2 C55 173.4(2) . . . . ?
C72 C67 B2 C61 53.8(3) . . . . ?
C72 C71 C70 C69 0.7(4) . . . . ?
C47 C46 C45 C44 -2.1(4) . . . . ?
C19 N3 C15 C16 0.4(4) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C62 C61 C66 C65 0.0(4) . . . . ?
C62 C61 B2 C49 167.2(2) . . . . ?
C62 C61 B2 C55 -74.0(3) . . . . ?
C62 C61 B2 C67 46.1(3) . . . . ?
C62 C63 C64 C65 -0.1(4) . . . . ?
C29 C28 C27 C26 1.3(4) . . . . ?
C59 C58 C57 C56 1.0(4) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C61 C66 C65 C64 0.8(4) . . . . ?
C70 C71 C72 C67 1.3(4) . . . . ?
C58 C59 C60 C55 -1.1(4) . . . . ?
C8 C9 C10 N2 174.3(2) . . . . ?
C8 C9 C10 C11 -5.7(4) . . . . ?
C8 C7 C6 C5 -2.8(4) . . . . ?
C63 C62 C61 C66 -1.0(4) . . . . ?
C63 C62 C61 B2 175.7(2) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C60 C55 C56 C57 -1.3(4) . . . . ?
C60 C55 B2 C49 -51.2(3) . . . . ?
C60 C55 B2 C67 69.4(3) . . . . ?
C60 C55 B2 C61 -172.6(2) . . . . ?
C60 C59 C58 C57 -0.4(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C66 C61 B2 C49 -16.5(3) . . . . ?
C66 C61 B2 C55 102.3(3) . . . . ?
C66 C61 B2 C67 -137.6(2) . . . . ?
C14 N2 C10 C9 -177.0(2) . . . . ?
C14 N2 C10 C11 3.0(4) . . . . ?
C14 C13 C12 C11 2.8(4) . . . . ?
C5 N1 C9 C10 177.4(2) . . . . ?
C5 N1 C9 C8 -1.9(4) . . . . ?
C56 C55 C60 C59 1.9(3) . . . . ?
C56 C55 B2 C49 130.6(2) . . . . ?
C56 C55 B2 C67 -108.8(3) . . . . ?
C56 C55 B2 C61 9.3(3) . . . . ?
C38 C37 C42 C41 -0.2(4) . . . . ?
C38 C37 B1 C31 149.5(2) . . . . ?
C38 C37 B1 C43 26.6(3) . . . . ?
C38 C37 B1 C25 -91.6(3) . . . . ?
C51 C52 C53 C54 2.5(4) . . . . ?
C24 N4 C20 C19 177.8(2) . . . . ?
C24 N4 C20 C21 -0.7(4) . . . . ?
C24 C23 C22 C21 -0.8(4) . . . . ?
C53 C54 C49 C50 -2.7(3) . . . . ?
C53 C54 C49 B2 177.4(2) . . . . ?
C53 C52 C51 C50 -1.5(4) . . . . ?
C15 N3 C19 C20 -179.3(2) . . . . ?
C15 N3 C19 C18 -0.2(4) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C26 C25 B1 C31 140.0(2) . . . . ?
C26 C25 B1 C43 -99.0(3) . . . . ?
C26 C25 B1 C37 18.4(3) . . . . ?
C12 C13 C14 N2 -1.6(4) . . . . ?
C22 C23 C24 N4 1.0(4) . . . . ?
C20 N4 C24 C23 -0.2(4) . . . . ?
C20 C19 C18 C17 179.2(3) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
B2 C49 C50 C51 -176.4(2) . . . . ?
B2 C55 C60 C59 -176.4(2) . . . . ?
B2 C55 C56 C57 176.9(2) . . . . ?
B2 C67 C68 C69 -179.3(2) . . . . ?
B2 C67 C72 C71 178.7(2) . . . . ?
B2 C61 C66 C65 -176.4(2) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C18 C19 C20 N4 -177.7(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C17 C16 C15 0.5(6) . . . . ?
B1 C31 C36 C35 -179.8(2) . . . . ?
B1 C31 C32 C33 179.2(2) . . . . ?
B1 C43 C44 C45 -178.5(2) . . . . ?
B1 C43 C48 C47 177.8(2) . . . . ?
B1 C37 C42 C41 -176.6(3) . . . . ?
B1 C37 C38 C39 176.7(2) . . . . ?
B1 C25 C30 C29 -174.1(2) . . . . ?
B1 C25 C26 C27 173.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21_c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2226310'
loop_
_audit_author_name
_audit_author_address
'Zoe Marr'
;University at Buffalo
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.0479(8)
_cell_length_b                   14.2689(6)
_cell_length_c                   22.3824(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.1730(10)
_cell_angle_gamma                90
_cell_volume                     6148.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.949
_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_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10265
_reflns_number_total             13089
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.027
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21_c_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2226311'
loop_
_audit_author_name
_audit_author_address
'Zoe Marr'
;University at Buffalo
United States of America
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H27.844 N4 O1.974 Ru S1.974, 2(C24 H20 B), 0.751(C2 H3 N), 0.026(O S)'
_chemical_formula_sum            'C73.50 H70.10 B2 N4.75 O2 Ru S2'
_chemical_formula_weight         1238.78
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.0415(9)
_cell_length_b                   14.2574(6)
_cell_length_c                   22.4105(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.2530(10)
_cell_angle_gamma                90
_cell_volume                     6144.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.9342.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2585
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            120670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.102
_diffrn_reflns_theta_min         1.059
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12119
_reflns_number_total             14979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14979
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.059
_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)+(0.0397P)²+7.9467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_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
 O3-S3
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim O1 \\sim C1 \\sim H1A \\sim H1B \\sim H1C \\sim C2 \\sim H2A \\sim H2B
\\sim H2C \\sim O3 \\sim S3: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Sof(O3)=Sof(S3)=1-FVAR(1)
 Sof(S1)=Sof(O1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Sof(C26)=Sof(N5)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00G(H00G), C00H(H00H), C13(H13), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C8(H8),
  C012(H012), C013(H013), C015(H015), C016(H016), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C24(H24), C5(H5), C01G(H01G), C7(H7),
 C23(H23), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C14(H14), C15(H15),
 C12(H12), C01Q(H01Q), C11(H11), C01S(H01S), C01T(H01T), C01U(H01U), C01W(H01W),
  C01X(H01X), C22(H22), C01Z(H01Z), C6(H6), C21(H21), C024(H024), C026(H026),
 C18(H18), C17(H17), C16(H16)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C25(H25A,
 H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20718(2) 0.54540(2) 0.49804(2) 0.01915(5) Uani 1 1 d . . . A 1
S2 S 0.10798(3) 0.50492(4) 0.50027(3) 0.02154(12) Uani 1 1 d . . . . .
S1 S 0.16770(3) 0.69689(4) 0.47797(3) 0.02223(16) Uani 0.9740(19) 1 d . U P A 1
O1 O 0.09421(9) 0.71091(12) 0.42574(9) 0.0272(4) Uani 0.9740(19) 1 d . U P A 1
O2 O 0.09081(9) 0.56440(13) 0.54426(9) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.16403(10) 0.50175(14) 0.39678(10) 0.0215(4) Uani 1 1 d . . . . .
N1 N 0.26846(10) 0.57501(14) 0.60133(10) 0.0231(4) Uani 1 1 d . . . . .
N4 N 0.24388(11) 0.40807(14) 0.51044(11) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.30096(10) 0.58575(14) 0.50281(10) 0.0205(4) Uani 1 1 d . . . . .
C00A C 0.26199(11) 0.50900(16) 0.86084(11) 0.0180(4) Uani 1 1 d . . . . .
C00B C 0.54955(11) 0.40655(16) 0.66814(11) 0.0191(4) Uani 1 1 d . . . . .
C00C C 0.51068(12) 0.43971(16) 0.60097(12) 0.0215(5) Uani 1 1 d . . . . .
H00C H 0.515165 0.502328 0.592160 0.026 Uiso 1 1 calc R U . . .
C9 C 0.33318(12) 0.60857(16) 0.62010(12) 0.0212(5) Uani 1 1 d . . . . .
C00E C 0.31952(11) 0.44957(17) 0.89815(11) 0.0208(4) Uani 1 1 d . . . . .
H00E H 0.311162 0.386830 0.902936 0.025 Uiso 1 1 calc R U . . .
C00F C 0.16944(11) 0.38593(15) 0.76779(11) 0.0180(4) Uani 1 1 d . . . . .
C00G C 0.27933(12) 0.60328(16) 0.85993(11) 0.0202(4) Uani 1 1 d . . . . .
H00G H 0.243564 0.646606 0.838187 0.024 Uiso 1 1 calc R U . . .
C00H C 0.22178(12) 0.34117(16) 0.75998(12) 0.0215(5) Uani 1 1 d . . . . .
H00H H 0.267718 0.358689 0.788665 0.026 Uiso 1 1 calc R U . . .
C00I C 0.58690(11) 0.45575(15) 0.79585(11) 0.0184(4) Uani 1 1 d . . . . .
C00J C 0.16660(11) 0.43077(16) 0.88500(11) 0.0198(4) Uani 1 1 d . . . . .
C00K C 0.60221(11) 0.57936(16) 0.71343(11) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.35031(12) 0.61821(16) 0.56459(12) 0.0208(5) Uani 1 1 d . . . . .
C13 C 0.37479(13) 0.62423(18) 0.45620(13) 0.0273(5) Uani 1 1 d . . . . .
H13 H 0.382796 0.623566 0.419125 0.033 Uiso 1 1 calc R U . . .
C00N C 0.10116(11) 0.35684(16) 0.72067(11) 0.0197(4) Uani 1 1 d . . . . .
H00N H 0.064168 0.384832 0.722822 0.024 Uiso 1 1 calc R U . . .
C00O C 0.57943(12) 0.65227(16) 0.73964(12) 0.0218(5) Uani 1 1 d . . . . .
H00O H 0.565794 0.637861 0.771830 0.026 Uiso 1 1 calc R U . . .
C00P C 0.12820(11) 0.55510(16) 0.78266(11) 0.0193(4) Uani 1 1 d . . . . .
C00Q C 0.12043(11) 0.58706(16) 0.72012(12) 0.0203(4) Uani 1 1 d . . . . .
H00Q H 0.143023 0.554650 0.700633 0.024 Uiso 1 1 calc R U . . .
C00R C 0.62041(12) 0.69977(17) 0.64532(12) 0.0251(5) Uani 1 1 d . . . . .
H00R H 0.634380 0.714875 0.613484 0.030 Uiso 1 1 calc R U . . .
C00S C 0.62364(12) 0.60744(16) 0.66631(12) 0.0225(5) Uani 1 1 d . . . . .
H00S H 0.640701 0.562115 0.648497 0.027 Uiso 1 1 calc R U . . .
C00T C 0.20828(13) 0.27163(17) 0.71126(12) 0.0259(5) Uani 1 1 d . . . . .
H00T H 0.244844 0.243151 0.708605 0.031 Uiso 1 1 calc R U . . .
C00U C 0.38796(12) 0.47998(18) 0.92806(12) 0.0241(5) Uani 1 1 d . . . . .
H00U H 0.424125 0.437651 0.951281 0.029 Uiso 1 1 calc R U . . .
C00V C 0.11598(13) 0.36442(19) 0.87529(13) 0.0281(5) Uani 1 1 d . . . . .
H00V H 0.090393 0.337027 0.832390 0.034 Uiso 1 1 calc R U . . .
C00W C 0.40246(12) 0.57341(18) 0.92336(12) 0.0253(5) Uani 1 1 d . . . . .
H00W H 0.448185 0.594082 0.942247 0.030 Uiso 1 1 calc R U . . .
C00X C 0.08057(12) 0.66484(16) 0.68586(12) 0.0245(5) Uani 1 1 d . . . . .
H00X H 0.076657 0.683176 0.644296 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.08663(13) 0.28858(16) 0.67137(12) 0.0233(5) Uani 1 1 d . . . . .
H00Y H 0.040805 0.271995 0.641323 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.53692(13) 0.31238(16) 0.67716(12) 0.0244(5) Uani 1 1 d . . . . .
H00Z H 0.559194 0.287754 0.721207 0.029 Uiso 1 1 calc R U . . .
C010 C 0.59642(13) 0.76958(17) 0.67166(13) 0.0280(5) Uani 1 1 d . . . . .
H010 H 0.593829 0.831480 0.657510 0.034 Uiso 1 1 calc R U . . .
C8 C 0.37957(13) 0.62998(17) 0.68781(12) 0.0261(5) Uani 1 1 d . . . . .
H8 H 0.423255 0.654156 0.699833 0.031 Uiso 1 1 calc R U . . .
C012 C 0.82786(13) 0.37788(18) 0.81634(14) 0.0296(5) Uani 1 1 d . . . . .
H012 H 0.874059 0.359512 0.834799 0.036 Uiso 1 1 calc R U . . .
C013 C 0.14065(13) 0.24512(17) 0.66702(12) 0.0253(5) Uani 1 1 d . . . . .
H013 H 0.131365 0.198572 0.634604 0.030 Uiso 1 1 calc R U . . .
C19 C 0.18387(14) 0.41439(17) 0.38771(13) 0.0275(5) Uani 1 1 d . . . . .
C015 C 0.49836(13) 0.46618(16) 0.83161(12) 0.0241(5) Uani 1 1 d . . . . .
H015 H 0.452414 0.477861 0.820123 0.029 Uiso 1 1 calc R U . . .
C016 C 0.54680(13) 0.44401(18) 0.89831(13) 0.0270(5) Uani 1 1 d . . . . .
H016 H 0.533824 0.440949 0.932007 0.032 Uiso 1 1 calc R U . . .
C017 C 0.68649(12) 0.43367(16) 0.76031(11) 0.0201(4) Uani 1 1 d . . . . .
C018 C 0.34792(13) 0.63515(17) 0.89022(12) 0.0246(5) Uani 1 1 d . . . . .
H018 H 0.356850 0.698437 0.888002 0.030 Uiso 1 1 calc R U . . .
C019 C 0.81107(13) 0.46307(18) 0.83452(14) 0.0291(5) Uani 1 1 d . . . . .
H019 H 0.846129 0.501996 0.865655 0.035 Uiso 1 1 calc R U . . .
C01A C 0.63393(12) 0.43222(17) 0.86357(12) 0.0244(5) Uani 1 1 d . . . . .
H01A H 0.679897 0.419887 0.875417 0.029 Uiso 1 1 calc R U . . .
C01B C 0.51848(12) 0.47097(16) 0.78190(12) 0.0220(5) Uani 1 1 d . . . . .
H01B H 0.484936 0.484940 0.737235 0.026 Uiso 1 1 calc R U . . .
C01C C 0.74214(12) 0.49020(16) 0.80635(13) 0.0240(5) Uani 1 1 d . . . . .
H01C H 0.732187 0.548308 0.818386 0.029 Uiso 1 1 calc R U . . .
C24 C 0.28264(14) 0.36378(19) 0.56988(14) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.292653 0.394575 0.610246 0.038 Uiso 1 1 calc R U . . .
C4 C 0.03311(13) 0.5014(2) 0.41860(13) 0.0294(5) Uani 1 1 d . . . . .
H4A H 0.024840 0.562527 0.398074 0.044 Uiso 1 1 calc R U . . .
H4B H -0.006278 0.482706 0.423139 0.044 Uiso 1 1 calc R U . . .
H4C H 0.040101 0.457180 0.390240 0.044 Uiso 1 1 calc R U . . .
C5 C 0.25073(14) 0.5610(2) 0.65018(13) 0.0309(6) Uani 1 1 d . . . . .
H5 H 0.206373 0.538827 0.637462 0.037 Uiso 1 1 calc R U . . .
C01G C 0.49292(13) 0.25426(17) 0.62375(13) 0.0275(5) Uani 1 1 d . . . . .
H01G H 0.487254 0.191907 0.632187 0.033 Uiso 1 1 calc R U . . .
C7 C 0.36033(13) 0.61506(18) 0.73744(13) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.390716 0.629744 0.782948 0.034 Uiso 1 1 calc R U . . .
C23 C 0.30844(14) 0.2743(2) 0.57389(16) 0.0368(6) Uani 1 1 d . . . . .
H23 H 0.334792 0.245377 0.616072 0.044 Uiso 1 1 calc R U . . .
C01J C 0.77482(13) 0.32057(18) 0.77029(13) 0.0281(5) Uani 1 1 d . . . . .
H01J H 0.785330 0.263594 0.757265 0.034 Uiso 1 1 calc R U . . .
C01K C 0.20292(12) 0.46838(17) 0.95147(12) 0.0234(5) Uani 1 1 d . . . . .
H01K H 0.237309 0.512782 0.960699 0.028 Uiso 1 1 calc R U . . .
C01L C 0.70588(13) 0.34825(17) 0.74355(12) 0.0244(5) Uani 1 1 d . . . . .
H01L H 0.671111 0.308300 0.713204 0.029 Uiso 1 1 calc R U . . .
C01M C 0.45742(13) 0.28957(18) 0.55769(13) 0.0270(5) Uani 1 1 d . . . . .
H01M H 0.428588 0.250944 0.521331 0.032 Uiso 1 1 calc R U . . .
C14 C 0.31395(13) 0.58840(17) 0.45017(13) 0.0250(5) Uani 1 1 d . . . . .
H14 H 0.280570 0.565138 0.407995 0.030 Uiso 1 1 calc R U . . .
C15 C 0.12213(14) 0.55240(18) 0.34091(13) 0.0290(5) Uani 1 1 d . . . . .
H15 H 0.108699 0.612052 0.346667 0.035 Uiso 1 1 calc R U . . .
C12 C 0.42351(13) 0.66103(18) 0.51812(14) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.464048 0.687958 0.522823 0.036 Uiso 1 1 calc R U . . .
C01Q C 0.61441(13) 0.4265(2) 0.91412(13) 0.0303(6) Uani 1 1 d . . . . .
H01Q H 0.647279 0.410875 0.958675 0.036 Uiso 1 1 calc R U . . .
C11 C 0.41162(13) 0.65758(18) 0.57328(13) 0.0272(5) Uani 1 1 d . . . . .
H11 H 0.444307 0.681345 0.615579 0.033 Uiso 1 1 calc R U . . .
C01S C 0.13986(15) 0.3761(2) 0.99197(14) 0.0375(7) Uani 1 1 d . . . . .
H01S H 0.131388 0.357379 1.026978 0.045 Uiso 1 1 calc R U . . .
C01T C 0.57635(13) 0.74553(17) 0.71947(14) 0.0275(5) Uani 1 1 d . . . . .
H01T H 0.560802 0.791678 0.738122 0.033 Uiso 1 1 calc R U . . .
C01U C 0.04687(13) 0.71469(18) 0.71372(14) 0.0314(6) Uani 1 1 d . . . . .
H01U H 0.021141 0.767821 0.691756 0.038 Uiso 1 1 calc R U . . .
C20 C 0.22920(13) 0.36270(17) 0.45122(13) 0.0265(5) Uani 1 1 d . . . . .
C01W C 0.09165(13) 0.60650(19) 0.80804(13) 0.0302(6) Uani 1 1 d . . . . .
H01W H 0.094052 0.587655 0.848868 0.036 Uiso 1 1 calc R U . . .
C01X C 0.46552(12) 0.38268(18) 0.54677(12) 0.0260(5) Uani 1 1 d . . . . .
H01X H 0.440728 0.407699 0.502980 0.031 Uiso 1 1 calc R U . . .
C22 C 0.29446(14) 0.22879(19) 0.51437(16) 0.0359(6) Uani 1 1 d . . . . .
H22 H 0.311813 0.168857 0.515881 0.043 Uiso 1 1 calc R U . . .
C01Z C 0.10230(14) 0.3376(2) 0.92734(14) 0.0360(6) Uani 1 1 d . . . . .
H01Z H 0.067758 0.293666 0.918585 0.043 Uiso 1 1 calc R U . . .
C6 C 0.29595(14) 0.5784(2) 0.71858(13) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.282864 0.565416 0.751375 0.038 Uiso 1 1 calc R U . . .
C21 C 0.25446(14) 0.27291(18) 0.45244(15) 0.0324(6) Uani 1 1 d . . . . .
H21 H 0.244467 0.242846 0.411825 0.039 Uiso 1 1 calc R U . . .
B022 B 0.60611(13) 0.46852(17) 0.73411(13) 0.0180(5) Uani 1 1 d . . . . .
C1 C 0.21756(15) 0.76990(19) 0.45338(17) 0.0373(6) Uani 1 1 d . U . A 1
H1A H 0.265131 0.770635 0.489238 0.056 Uiso 0.9740(19) 1 calc R U P A 1
H1B H 0.199253 0.832521 0.445425 0.056 Uiso 0.9740(19) 1 calc R U P A 1
H1C H 0.215124 0.745792 0.412267 0.056 Uiso 0.9740(19) 1 calc R U P A 1
C024 C 0.18999(14) 0.4425(2) 1.00392(13) 0.0325(6) Uani 1 1 d . . . . .
H024 H 0.215011 0.469878 1.046902 0.039 Uiso 1 1 calc R U . . .
C3 C 0.10802(16) 0.38665(19) 0.52596(16) 0.0380(7) Uani 1 1 d . . . . .
H3A H 0.117490 0.345332 0.497681 0.057 Uiso 1 1 calc R U . . .
H3B H 0.063370 0.371861 0.521186 0.057 Uiso 1 1 calc R U . . .
H3C H 0.143226 0.379042 0.572865 0.057 Uiso 1 1 calc R U . . .
C026 C 0.05163(14) 0.6852(2) 0.77428(15) 0.0364(6) Uani 1 1 d . . . . .
H026 H 0.028166 0.717632 0.792847 0.044 Uiso 1 1 calc R U . . .
C2 C 0.18069(16) 0.7577(2) 0.55321(16) 0.0400(7) Uani 1 1 d . U . A 1
H2A H 0.155179 0.726773 0.572062 0.060 Uiso 0.9740(19) 1 calc R U P A 1
H2B H 0.164556 0.821151 0.541589 0.060 Uiso 0.9740(19) 1 calc R U P A 1
H2C H 0.229302 0.757860 0.586320 0.060 Uiso 0.9740(19) 1 calc R U P A 1
B028 B 0.18196(13) 0.46906(17) 0.82410(13) 0.0175(5) Uani 1 1 d . . . . .
C18 C 0.16110(19) 0.3783(2) 0.32249(15) 0.0438(8) Uani 1 1 d . . . . .
H18 H 0.174508 0.318522 0.316910 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1188(2) 0.4316(2) 0.26662(16) 0.0553(10) Uani 1 1 d . . . . .
H17 H 0.103905 0.408476 0.222829 0.066 Uiso 1 1 calc R U . . .
C16 C 0.09826(19) 0.5189(2) 0.27511(15) 0.0447(8) Uani 1 1 d . . . . .
H16 H 0.068849 0.555086 0.237412 0.054 Uiso 1 1 calc R U . . .
C26 C 0.0164(2) 0.8778(6) 0.4776(3) 0.076(2) Uani 0.751(6) 1 d . . P . .
N5 N 0.0153(3) 0.8265(6) 0.5186(3) 0.113(3) Uani 0.751(6) 1 d . . P . .
C25 C 0.0163(3) 0.9273(4) 0.4272(3) 0.0719(18) Uani 0.751(6) 1 d . . P . .
H25A H -0.002669 0.889884 0.386433 0.108 Uiso 0.751(6) 1 calc R U P . .
H25B H 0.063046 0.945116 0.439899 0.108 Uiso 0.751(6) 1 calc R U P . .
H25C H -0.011589 0.982500 0.419064 0.108 Uiso 0.751(6) 1 calc R U P . .
O3 O 0.182(4) 0.636(4) 0.485(3) 0.034(6) Uani 0.0260(19) 1 d D U P A 2
S3 S 0.1840(19) 0.725(2) 0.522(2) 0.050(3) Uani 0.0260(19) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2854(6) . ?
Ru1 S1 2.2894(6) . ?
Ru1 N3 2.0815(19) . ?
Ru1 N1 2.075(2) . ?
Ru1 N4 2.085(2) . ?
Ru1 N2 2.0973(19) . ?
S2 O2 1.4830(18) . ?
S2 C4 1.767(3) . ?
S2 C3 1.782(3) . ?
S1 O1 1.4767(18) . ?
S1 C1 1.785(3) . ?
S1 C2 1.790(3) . ?
N3 C19 1.368(3) . ?
N3 C15 1.346(3) . ?
N1 C9 1.362(3) . ?
N1 C5 1.345(3) . ?
N4 C24 1.338(3) . ?
N4 C20 1.366(3) . ?
N2 C10 1.357(3) . ?
N2 C14 1.344(3) . ?
C00A C00E 1.410(3) . ?
C00A C00G 1.400(3) . ?
C00A B028 1.641(3) . ?
C00B C00C 1.401(3) . ?
C00B C00Z 1.406(3) . ?
C00B B022 1.649(3) . ?
C00C H00C 0.9300 . ?
C00C C01X 1.395(3) . ?
C9 C10 1.472(3) . ?
C9 C8 1.387(3) . ?
C00E H00E 0.9300 . ?
C00E C00U 1.387(3) . ?
C00F C00H 1.402(3) . ?
C00F C00N 1.414(3) . ?
C00F B028 1.653(3) . ?
C00G H00G 0.9300 . ?
C00G C018 1.396(3) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.395(3) . ?
C00I C01A 1.397(3) . ?
C00I C01B 1.400(3) . ?
C00I B022 1.643(3) . ?
C00J C00V 1.396(3) . ?
C00J C01K 1.408(3) . ?
C00J B028 1.651(3) . ?
C00K C00O 1.402(3) . ?
C00K C00S 1.409(3) . ?
C00K B022 1.637(3) . ?
C10 C11 1.386(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C12 1.378(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.387(3) . ?
C00O H00O 0.9300 . ?
C00O C01T 1.395(3) . ?
C00P C00Q 1.402(3) . ?
C00P C01W 1.399(3) . ?
C00P B028 1.642(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.390(3) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.388(3) . ?
C00R C010 1.387(4) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C013 1.380(4) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.386(4) . ?
C00V H00V 0.9300 . ?
C00V C01Z 1.393(3) . ?
C00W H00W 0.9300 . ?
C00W C018 1.378(4) . ?
C00X H00X 0.9300 . ?
C00X C01U 1.379(4) . ?
C00Y H00Y 0.9300 . ?
C00Y C013 1.387(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01G 1.388(3) . ?
C010 H010 0.9300 . ?
C010 C01T 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(4) . ?
C012 H012 0.9300 . ?
C012 C019 1.388(4) . ?
C012 C01J 1.386(4) . ?
C013 H013 0.9300 . ?
C19 C20 1.476(4) . ?
C19 C18 1.391(4) . ?
C015 H015 0.9300 . ?
C015 C016 1.384(3) . ?
C015 C01B 1.388(3) . ?
C016 H016 0.9300 . ?
C016 C01Q 1.376(4) . ?
C017 C01C 1.408(3) . ?
C017 C01L 1.401(3) . ?
C017 B022 1.647(3) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01C 1.385(3) . ?
C01A H01A 0.9300 . ?
C01A C01Q 1.397(3) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.381(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C01G H01G 0.9300 . ?
C01G C01M 1.387(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.376(4) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.391(3) . ?
C01K H01K 0.9300 . ?
C01K C024 1.388(3) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01X 1.377(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(4) . ?
C01Q H01Q 0.9300 . ?
C11 H11 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01Z 1.383(4) . ?
C01S C024 1.379(4) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C026 1.375(4) . ?
C20 C21 1.391(4) . ?
C01W H01W 0.9300 . ?
C01W C026 1.399(4) . ?
C01X H01X 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.380(4) . ?
C01Z H01Z 0.9300 . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C024 H024 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C026 H026 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.369(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C26 N5 1.184(9) . ?
C26 C25 1.329(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O3 S3 1.50(2) . ?

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
S2 Ru1 S1 88.09(2) . . ?
N3 Ru1 S2 90.91(5) . . ?
N3 Ru1 S1 98.08(6) . . ?
N3 Ru1 N4 78.77(8) . . ?
N3 Ru1 N2 92.95(7) . . ?
N1 Ru1 S2 97.77(6) . . ?
N1 Ru1 S1 90.29(6) . . ?
N1 Ru1 N3 168.15(8) . . ?
N1 Ru1 N4 92.51(8) . . ?
N1 Ru1 N2 78.42(8) . . ?
N4 Ru1 S2 94.19(6) . . ?
N4 Ru1 S1 176.12(6) . . ?
N4 Ru1 N2 86.69(8) . . ?
N2 Ru1 S2 176.13(5) . . ?
N2 Ru1 S1 91.25(6) . . ?
O2 S2 Ru1 115.33(7) . . ?
O2 S2 C4 106.98(12) . . ?
O2 S2 C3 106.63(13) . . ?
C4 S2 Ru1 113.81(9) . . ?
C4 S2 C3 99.25(14) . . ?
C3 S2 Ru1 113.37(10) . . ?
O1 S1 Ru1 116.60(8) . . ?
O1 S1 C1 106.18(13) . . ?
O1 S1 C2 106.83(13) . . ?
C1 S1 Ru1 112.24(10) . . ?
C1 S1 C2 99.73(15) . . ?
C2 S1 Ru1 113.67(11) . . ?
C19 N3 Ru1 115.18(16) . . ?
C15 N3 Ru1 126.44(16) . . ?
C15 N3 C19 118.3(2) . . ?
C9 N1 Ru1 115.38(15) . . ?
C5 N1 Ru1 126.03(17) . . ?
C5 N1 C9 118.6(2) . . ?
C24 N4 Ru1 126.39(18) . . ?
C24 N4 C20 118.5(2) . . ?
C20 N4 Ru1 115.04(17) . . ?
C10 N2 Ru1 115.10(15) . . ?
C14 N2 Ru1 126.19(16) . . ?
C14 N2 C10 118.5(2) . . ?
C00E C00A B028 121.6(2) . . ?
C00G C00A C00E 114.4(2) . . ?
C00G C00A B028 124.0(2) . . ?
C00C C00B C00Z 114.6(2) . . ?
C00C C00B B022 125.4(2) . . ?
C00Z C00B B022 119.9(2) . . ?
C00B C00C H00C 118.6 . . ?
C01X C00C C00B 122.7(2) . . ?
C01X C00C H00C 118.6 . . ?
N1 C9 C10 115.7(2) . . ?
N1 C9 C8 121.1(2) . . ?
C8 C9 C10 123.2(2) . . ?
C00A C00E H00E 118.3 . . ?
C00U C00E C00A 123.3(2) . . ?
C00U C00E H00E 118.3 . . ?
C00H C00F C00N 114.4(2) . . ?
C00H C00F B028 125.5(2) . . ?
C00N C00F B028 120.02(19) . . ?
C00A C00G H00G 118.5 . . ?
C018 C00G C00A 122.9(2) . . ?
C018 C00G H00G 118.5 . . ?
C00F C00H H00H 118.4 . . ?
C00T C00H C00F 123.2(2) . . ?
C00T C00H H00H 118.4 . . ?
C01A C00I C01B 115.2(2) . . ?
C01A C00I B022 125.6(2) . . ?
C01B C00I B022 119.19(19) . . ?
C00V C00J C01K 114.9(2) . . ?
C00V C00J B028 124.5(2) . . ?
C01K C00J B028 120.6(2) . . ?
C00O C00K C00S 115.0(2) . . ?
C00O C00K B022 125.2(2) . . ?
C00S C00K B022 119.7(2) . . ?
N2 C10 C9 114.9(2) . . ?
N2 C10 C11 121.4(2) . . ?
C11 C10 C9 123.6(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(2) . . ?
C00F C00N H00N 118.4 . . ?
C00Y C00N C00F 123.2(2) . . ?
C00Y C00N H00N 118.4 . . ?
C00K C00O H00O 118.6 . . ?
C01T C00O C00K 122.8(2) . . ?
C01T C00O H00O 118.6 . . ?
C00Q C00P B028 120.66(19) . . ?
C01W C00P C00Q 115.0(2) . . ?
C01W C00P B028 124.1(2) . . ?
C00P C00Q H00Q 118.4 . . ?
C00X C00Q C00P 123.2(2) . . ?
C00X C00Q H00Q 118.4 . . ?
C00S C00R H00R 119.9 . . ?
C010 C00R H00R 119.9 . . ?
C010 C00R C00S 120.2(2) . . ?
C00K C00S H00S 118.6 . . ?
C00R C00S C00K 122.9(2) . . ?
C00R C00S H00S 118.6 . . ?
C00H C00T H00T 120.0 . . ?
C013 C00T C00H 120.0(2) . . ?
C013 C00T H00T 120.0 . . ?
C00E C00U H00U 120.0 . . ?
C00W C00U C00E 120.0(2) . . ?
C00W C00U H00U 120.0 . . ?
C00J C00V H00V 118.7 . . ?
C01Z C00V C00J 122.6(2) . . ?
C01Z C00V H00V 118.7 . . ?
C00U C00W H00W 120.6 . . ?
C018 C00W C00U 118.8(2) . . ?
C018 C00W H00W 120.6 . . ?
C00Q C00X H00X 120.1 . . ?
C01U C00X C00Q 119.7(2) . . ?
C01U C00X H00X 120.1 . . ?
C00N C00Y H00Y 120.1 . . ?
C00N C00Y C013 119.8(2) . . ?
C013 C00Y H00Y 120.1 . . ?
C00B C00Z H00Z 118.3 . . ?
C01G C00Z C00B 123.4(2) . . ?
C01G C00Z H00Z 118.3 . . ?
C00R C010 H010 120.6 . . ?
C00R C010 C01T 118.9(2) . . ?
C01T C010 H010 120.6 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.2 . . ?
C019 C012 H012 120.5 . . ?
C01J C012 H012 120.5 . . ?
C01J C012 C019 119.1(2) . . ?
C00T C013 C00Y 119.4(2) . . ?
C00T C013 H013 120.3 . . ?
C00Y C013 H013 120.3 . . ?
N3 C19 C20 115.2(2) . . ?
N3 C19 C18 121.0(2) . . ?
C18 C19 C20 123.7(2) . . ?
C016 C015 H015 120.1 . . ?
C016 C015 C01B 119.9(2) . . ?
C01B C015 H015 120.1 . . ?
C015 C016 H016 120.4 . . ?
C01Q C016 C015 119.1(2) . . ?
C01Q C016 H016 120.4 . . ?
C01C C017 B022 119.3(2) . . ?
C01L C017 C01C 115.1(2) . . ?
C01L C017 B022 125.6(2) . . ?
C00G C018 H018 119.8 . . ?
C00W C018 C00G 120.4(2) . . ?
C00W C018 H018 119.8 . . ?
C012 C019 H019 120.0 . . ?
C01C C019 C012 120.1(2) . . ?
C01C C019 H019 120.0 . . ?
C00I C01A H01A 118.8 . . ?
C01Q C01A C00I 122.4(2) . . ?
C01Q C01A H01A 118.8 . . ?
C00I C01B H01B 118.5 . . ?
C015 C01B C00I 123.0(2) . . ?
C015 C01B H01B 118.5 . . ?
C017 C01C H01C 118.6 . . ?
C019 C01C C017 122.9(2) . . ?
C019 C01C H01C 118.6 . . ?
N4 C24 H24 118.6 . . ?
N4 C24 C23 122.9(3) . . ?
C23 C24 H24 118.6 . . ?
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 . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C6 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
C00Z C01G H01G 120.1 . . ?
C01M C01G C00Z 119.7(2) . . ?
C01M C01G H01G 120.1 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C012 C01J H01J 120.0 . . ?
C012 C01J C01L 120.0(2) . . ?
C01L C01J H01J 120.0 . . ?
C00J C01K H01K 118.3 . . ?
C024 C01K C00J 123.3(2) . . ?
C024 C01K H01K 118.3 . . ?
C017 C01L H01L 118.5 . . ?
C01J C01L C017 122.9(2) . . ?
C01J C01L H01L 118.5 . . ?
C01G C01M H01M 120.5 . . ?
C01X C01M C01G 119.0(2) . . ?
C01X C01M H01M 120.5 . . ?
N2 C14 C13 122.6(2) . . ?
N2 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N3 C15 H15 118.8 . . ?
N3 C15 C16 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C016 C01Q C01A 120.3(2) . . ?
C016 C01Q H01Q 119.8 . . ?
C01A C01Q H01Q 119.8 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C01Z C01S H01S 120.4 . . ?
C024 C01S H01S 120.4 . . ?
C024 C01S C01Z 119.3(2) . . ?
C00O C01T H01T 119.9 . . ?
C010 C01T C00O 120.2(2) . . ?
C010 C01T H01T 119.9 . . ?
C00X C01U H01U 120.3 . . ?
C026 C01U C00X 119.4(2) . . ?
C026 C01U H01U 120.3 . . ?
N4 C20 C19 115.3(2) . . ?
N4 C20 C21 121.0(2) . . ?
C21 C20 C19 123.7(2) . . ?
C00P C01W H01W 118.8 . . ?
C026 C01W C00P 122.4(2) . . ?
C026 C01W H01W 118.8 . . ?
C00C C01X H01X 119.8 . . ?
C01M C01X C00C 120.4(2) . . ?
C01M C01X H01X 119.8 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C00V C01Z H01Z 119.9 . . ?
C01S C01Z C00V 120.3(3) . . ?
C01S C01Z H01Z 119.9 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6 120.4 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C00I B022 C00B 107.62(18) . . ?
C00I B022 C017 109.95(18) . . ?
C00K B022 C00B 110.57(18) . . ?
C00K B022 C00I 110.23(18) . . ?
C00K B022 C017 106.89(18) . . ?
C017 B022 C00B 111.61(18) . . ?
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 . . ?
C01K C024 H024 120.2 . . ?
C01S C024 C01K 119.7(2) . . ?
C01S C024 H024 120.2 . . ?
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 . . ?
C01U C026 C01W 120.2(2) . . ?
C01U C026 H026 119.9 . . ?
C01W C026 H026 119.9 . . ?
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 . . ?
C00A B028 C00F 111.67(18) . . ?
C00A B028 C00J 107.71(18) . . ?
C00A B028 C00P 109.04(18) . . ?
C00J B028 C00F 111.64(18) . . ?
C00P B028 C00F 107.39(17) . . ?
C00P B028 C00J 109.37(18) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
N5 C26 C25 173.8(7) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
_geom_torsion_publ_flag
Ru1 N3 C19 C20 3.6(3) . . . . ?
Ru1 N3 C19 C18 -177.3(2) . . . . ?
Ru1 N3 C15 C16 177.0(2) . . . . ?
Ru1 N1 C9 C10 -0.4(3) . . . . ?
Ru1 N1 C9 C8 -179.18(18) . . . . ?
Ru1 N1 C5 C6 176.8(2) . . . . ?
Ru1 N4 C24 C23 -176.0(2) . . . . ?
Ru1 N4 C20 C19 -5.9(3) . . . . ?
Ru1 N4 C20 C21 175.84(18) . . . . ?
Ru1 N2 C10 C9 7.4(2) . . . . ?
Ru1 N2 C10 C11 -172.32(18) . . . . ?
Ru1 N2 C14 C13 173.66(18) . . . . ?
N3 C19 C20 N4 1.5(3) . . . . ?
N3 C19 C20 C21 179.7(2) . . . . ?
N3 C19 C18 C17 0.7(5) . . . . ?
N3 C15 C16 C17 -0.9(5) . . . . ?
N1 C9 C10 N2 -4.6(3) . . . . ?
N1 C9 C10 C11 175.1(2) . . . . ?
N1 C9 C8 C7 1.4(4) . . . . ?
N1 C5 C6 C7 2.9(4) . . . . ?
N4 C24 C23 C22 0.7(4) . . . . ?
N4 C20 C21 C22 0.5(4) . . . . ?
N2 C10 C11 C12 -2.1(4) . . . . ?
C00A C00E C00U C00W 1.5(4) . . . . ?
C00A C00G C018 C00W -0.4(3) . . . . ?
C00B C00C C01X C01M 0.0(4) . . . . ?
C00B C00Z C01G C01M -1.8(4) . . . . ?
C00C C00B C00Z C01G 3.8(3) . . . . ?
C00C C00B B022 C00I 129.4(2) . . . . ?
C00C C00B B022 C00K 8.9(3) . . . . ?
C00C C00B B022 C017 -109.9(2) . . . . ?
C9 N1 C5 C6 -0.8(4) . . . . ?
C9 C10 C11 C12 178.3(2) . . . . ?
C9 C8 C7 C6 0.7(4) . . . . ?
C00E C00A C00G C018 3.3(3) . . . . ?
C00E C00A B028 C00F -59.2(3) . . . . ?
C00E C00A B028 C00J 63.7(3) . . . . ?
C00E C00A B028 C00P -177.73(19) . . . . ?
C00E C00U C00W C018 1.7(3) . . . . ?
C00F C00H C00T C013 1.2(4) . . . . ?
C00F C00N C00Y C013 0.3(4) . . . . ?
C00G C00A C00E C00U -3.8(3) . . . . ?
C00G C00A B028 C00F 122.6(2) . . . . ?
C00G C00A B028 C00J -114.4(2) . . . . ?
C00G C00A B028 C00P 4.1(3) . . . . ?
C00H C00F C00N C00Y 1.1(3) . . . . ?
C00H C00F B028 C00A 11.2(3) . . . . ?
C00H C00F B028 C00J -109.5(2) . . . . ?
C00H C00F B028 C00P 130.7(2) . . . . ?
C00H C00T C013 C00Y 0.3(4) . . . . ?
C00I C01A C01Q C016 0.2(4) . . . . ?
C00J C00V C01Z C01S -0.7(5) . . . . ?
C00J C01K C024 C01S 0.7(4) . . . . ?
C00K C00O C01T C010 -0.1(4) . . . . ?
C10 N2 C14 C13 -1.2(3) . . . . ?
C10 C9 C8 C7 -177.2(2) . . . . ?
C13 C12 C11 C10 -0.9(4) . . . . ?
C00N C00F C00H C00T -1.8(3) . . . . ?
C00N C00F B028 C00A -166.51(19) . . . . ?
C00N C00F B028 C00J 72.8(2) . . . . ?
C00N C00F B028 C00P -47.0(3) . . . . ?
C00N C00Y C013 C00T -1.1(4) . . . . ?
C00O C00K C00S C00R -2.1(3) . . . . ?
C00O C00K B022 C00B 113.2(2) . . . . ?
C00O C00K B022 C00I -5.6(3) . . . . ?
C00O C00K B022 C017 -125.1(2) . . . . ?
C00P C00Q C00X C01U 0.5(4) . . . . ?
C00P C01W C026 C01U 0.2(4) . . . . ?
C00Q C00P C01W C026 -1.4(4) . . . . ?
C00Q C00P B028 C00A 75.7(2) . . . . ?
C00Q C00P B028 C00F -45.5(3) . . . . ?
C00Q C00P B028 C00J -166.8(2) . . . . ?
C00Q C00X C01U C026 -1.8(4) . . . . ?
C00R C010 C01T C00O -1.0(4) . . . . ?
C00S C00K C00O C01T 1.6(3) . . . . ?
C00S C00K B022 C00B -67.6(3) . . . . ?
C00S C00K B022 C00I 173.6(2) . . . . ?
C00S C00K B022 C017 54.1(3) . . . . ?
C00S C00R C010 C01T 0.5(4) . . . . ?
C00U C00W C018 C00G -2.2(3) . . . . ?
C00V C00J C01K C024 -0.2(4) . . . . ?
C00V C00J B028 C00A -156.8(2) . . . . ?
C00V C00J B028 C00F -33.9(3) . . . . ?
C00V C00J B028 C00P 84.8(3) . . . . ?
C00X C01U C026 C01W 1.5(4) . . . . ?
C00Z C00B C00C C01X -2.9(3) . . . . ?
C00Z C00B B022 C00I -50.2(3) . . . . ?
C00Z C00B B022 C00K -170.6(2) . . . . ?
C00Z C00B B022 C017 70.5(3) . . . . ?
C00Z C01G C01M C01X -1.4(4) . . . . ?
C010 C00R C00S C00K 1.1(4) . . . . ?
C8 C9 C10 N2 174.1(2) . . . . ?
C8 C9 C10 C11 -6.2(4) . . . . ?
C8 C7 C6 C5 -2.8(4) . . . . ?
C012 C019 C01C C017 1.6(4) . . . . ?
C012 C01J C01L C017 0.9(4) . . . . ?
C19 N3 C15 C16 0.5(4) . . . . ?
C19 C20 C21 C22 -177.6(2) . . . . ?
C19 C18 C17 C16 -1.1(6) . . . . ?
C015 C016 C01Q C01A 0.7(4) . . . . ?
C016 C015 C01B C00I -1.1(4) . . . . ?
C019 C012 C01J C01L -0.7(4) . . . . ?
C01A C00I C01B C015 1.9(3) . . . . ?
C01A C00I B022 C00B 130.5(2) . . . . ?
C01A C00I B022 C00K -108.8(2) . . . . ?
C01A C00I B022 C017 8.8(3) . . . . ?
C01B C00I C01A C01Q -1.5(3) . . . . ?
C01B C00I B022 C00B -50.9(3) . . . . ?
C01B C00I B022 C00K 69.8(3) . . . . ?
C01B C00I B022 C017 -172.65(19) . . . . ?
C01B C015 C016 C01Q -0.3(4) . . . . ?
C01C C017 C01L C01J 0.2(3) . . . . ?
C01C C017 B022 C00B 166.9(2) . . . . ?
C01C C017 B022 C00I -73.7(3) . . . . ?
C01C C017 B022 C00K 45.9(3) . . . . ?
C24 N4 C20 C19 177.6(2) . . . . ?
C24 N4 C20 C21 -0.7(3) . . . . ?
C24 C23 C22 C21 -0.9(4) . . . . ?
C5 N1 C9 C10 177.3(2) . . . . ?
C5 N1 C9 C8 -1.4(3) . . . . ?
C01G C01M C01X C00C 2.3(4) . . . . ?
C23 C22 C21 C20 0.3(4) . . . . ?
C01J C012 C019 C01C -0.5(4) . . . . ?
C01K C00J C00V C01Z 0.2(4) . . . . ?
C01K C00J B028 C00A 26.6(3) . . . . ?
C01K C00J B028 C00F 149.5(2) . . . . ?
C01K C00J B028 C00P -91.8(2) . . . . ?
C01L C017 C01C C019 -1.4(3) . . . . ?
C01L C017 B022 C00B -16.6(3) . . . . ?
C01L C017 B022 C00I 102.7(3) . . . . ?
C01L C017 B022 C00K -137.6(2) . . . . ?
C14 N2 C10 C9 -177.2(2) . . . . ?
C14 N2 C10 C11 3.1(3) . . . . ?
C14 C13 C12 C11 2.7(4) . . . . ?
C15 N3 C19 C20 -179.4(2) . . . . ?
C15 N3 C19 C18 -0.4(4) . . . . ?
C12 C13 C14 N2 -1.7(4) . . . . ?
C20 N4 C24 C23 0.1(4) . . . . ?
C20 C19 C18 C17 179.6(3) . . . . ?
C01W C00P C00Q C00X 1.1(3) . . . . ?
C01W C00P B028 C00A -99.0(3) . . . . ?
C01W C00P B028 C00F 139.8(2) . . . . ?
C01W C00P B028 C00J 18.5(3) . . . . ?
C01Z C01S C024 C01K -1.2(4) . . . . ?
B022 C00B C00C C01X 177.5(2) . . . . ?
B022 C00B C00Z C01G -176.5(2) . . . . ?
B022 C00I C01A C01Q 177.1(2) . . . . ?
B022 C00I C01B C015 -176.8(2) . . . . ?
B022 C00K C00O C01T -179.1(2) . . . . ?
B022 C00K C00S C00R 178.6(2) . . . . ?
B022 C017 C01C C019 175.4(2) . . . . ?
B022 C017 C01L C01J -176.4(2) . . . . ?
C024 C01S C01Z C00V 1.3(5) . . . . ?
B028 C00A C00E C00U 177.9(2) . . . . ?
B028 C00A C00G C018 -178.4(2) . . . . ?
B028 C00F C00H C00T -179.6(2) . . . . ?
B028 C00F C00N C00Y 179.0(2) . . . . ?
B028 C00J C00V C01Z -176.6(2) . . . . ?
B028 C00J C01K C024 176.7(2) . . . . ?
B028 C00P C00Q C00X -174.1(2) . . . . ?
B028 C00P C01W C026 173.6(2) . . . . ?
C18 C19 C20 N4 -177.5(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C17 C16 C15 1.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Light-sensitive
