# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_23octc_0m
_database_code_depnum_ccdc_archive 'CCDC 2096938'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-ftpy-sac-pz
_chemical_formula_moiety         'C35.931 H24.908 N7 O6.977 Ru S2'
_chemical_formula_sum            'C35.93 H24.91 N7 O6.97 Ru S2'
_chemical_formula_weight         831.49
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7775(8)
_cell_length_b                   13.4849(9)
_cell_length_c                   14.2982(9)
_cell_angle_alpha                105.076(2)
_cell_angle_beta                 114.080(2)
_cell_angle_gamma                92.307(2)
_cell_volume                     1974.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0877 before and 0.0584 after correction. The Ratio of minimum to maximum transmission is 0.8966. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             843
_exptl_crystal_preparation       'Synthesis at ambient conditions'
_exptl_crystal_recrystallization_method 'Diffusion in Diethyl Ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30386
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.993
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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           1.0
_diffrn_source_power             0.05
_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                6546
_reflns_number_total             9791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6B) = Uanis(N6A)
Uanis(N6A) = Uanis(N6B)
3. Rigid body (RIGU) restrains
 C36B, C35B, C34B, N7B, N6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35A, C36A, C34A, N7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C34A)=Sof(H34A)=Sof(N7A)=Sof(H7A)=
 Sof(N6B)=1-FVAR(1)
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(H35B)=Sof(C34B)=Sof(H34B)=Sof(N7B)=Sof(H7B)=
 Sof(N6A)=FVAR(1)
 Sof(H32)=Sof(O7)=Sof(C26)=Sof(H26)=Sof(C25)=Sof(H25)=Sof(C24)=Sof(H24)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C11(H11), C21(H21), C15(H15), C12(H12), C17(H17),
 C33(H33), C10(H10), C18(H18), C32(H32), C9(H9), C30(H30), C5(H5), C3(H3),
 C4(H4), C2(H2), C36B(H36B), C35B(H35B), C34B(H34B), N7B(H7B), C35A(H35A),
 C36A(H36A), C34A(H34A), N7A(H7A), C26(H26), C25(H25), C24(H24)
5.b Fitted pentagon refined as free rotating group:
 C36B(C35B,C34B,N7B,N6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.63590(4) 0.75351(3) 0.35452(3) 0.01835(12) Uani 1 1 d . . . . .
S2 S 0.81538(11) 0.69293(10) 0.56991(9) 0.0222(3) Uani 1 1 d . . . . .
S1 S 0.39088(15) 0.73834(14) 0.12639(11) 0.0433(4) Uani 1 1 d . . . . .
O6 O 0.9316(3) 0.7042(3) 0.3690(3) 0.0264(8) Uani 1 1 d . . . . .
O4 O 0.7211(3) 0.6086(3) 0.5503(3) 0.0287(8) Uani 1 1 d . . . . .
O5 O 0.8235(3) 0.7906(3) 0.6444(3) 0.0318(8) Uani 1 1 d . . . . .
N3 N 0.5490(4) 0.7499(3) 0.4550(3) 0.0194(8) Uani 1 1 d . . . . .
N5 N 0.6840(4) 0.7032(3) 0.2280(3) 0.0207(8) Uani 1 1 d . . . . .
N4 N 0.5539(4) 0.6091(3) 0.2969(3) 0.0202(8) Uani 1 1 d . . . . .
O3 O 0.4417(4) 0.9322(3) 0.3785(3) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.8040(3) 0.7101(3) 0.4573(3) 0.0187(8) Uani 1 1 d . . . . .
N1 N 0.4712(4) 0.8024(3) 0.2546(3) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.3523(4) 0.6295(3) 0.1104(3) 0.0565(13) Uani 1 1 d . . . . .
C22 C 0.4444(4) 0.4031(3) 0.2182(4) 0.0203(10) Uani 1 1 d . . . . .
C19 C 0.4778(4) 0.6559(4) 0.4277(4) 0.0217(10) Uani 1 1 d . . . . .
C16 C 0.4881(5) 0.8132(4) 0.5976(4) 0.0289(11) Uani 1 1 d . . . . .
H16 H 0.494112 0.867711 0.655636 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4829(4) 0.5733(3) 0.3396(4) 0.0175(9) Uani 1 1 d . . . . .
C27 C 0.5191(4) 0.4399(4) 0.1749(4) 0.0229(10) Uani 1 1 d . . . . .
H27 H 0.532886 0.395056 0.120429 0.027 Uiso 1 1 calc R U . . .
C11 C 1.1810(5) 0.5819(4) 0.6213(4) 0.0279(11) Uani 1 1 d . . . . .
H11 H 1.254905 0.556541 0.626522 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4265(4) 0.4710(4) 0.3015(4) 0.0217(10) Uani 1 1 d . . . . .
H21 H 0.377123 0.447252 0.330612 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5529(5) 0.8268(4) 0.5370(4) 0.0250(11) Uani 1 1 d . . . . .
H15 H 0.599992 0.891545 0.554800 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9624(4) 0.6518(4) 0.6066(4) 0.0209(10) Uani 1 1 d . . . . .
C28 C 0.5718(4) 0.5441(4) 0.2151(4) 0.0223(10) Uani 1 1 d . . . . .
C12 C 1.1135(4) 0.6177(4) 0.5347(4) 0.0232(10) Uani 1 1 d . . . . .
H12 H 1.141832 0.618150 0.482892 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4158(4) 0.7187(4) 0.5701(4) 0.0256(11) Uani 1 1 d . . . . .
H17 H 0.370726 0.708666 0.608174 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7483(5) 0.7581(4) 0.1941(4) 0.0259(11) Uani 1 1 d . . . . .
H33 H 0.773511 0.829420 0.228068 0.031 Uiso 1 1 calc R U . . .
C10 C 1.1406(5) 0.5830(4) 0.7000(4) 0.0305(12) Uani 1 1 d . . . . .
H10 H 1.189361 0.560509 0.757979 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4058(5) 0.8748(4) 0.2875(4) 0.0272(11) Uani 1 1 d . . . . .
C13 C 1.0023(4) 0.6527(4) 0.5289(4) 0.0210(10) Uani 1 1 d . . . . .
C18 C 0.4113(4) 0.6382(4) 0.4843(4) 0.0231(10) Uani 1 1 d . . . . .
H18 H 0.364125 0.573048 0.464970 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9110(4) 0.6917(4) 0.4433(4) 0.0218(10) Uani 1 1 d . . . . .
C29 C 0.6462(4) 0.5985(4) 0.1767(4) 0.0206(10) Uani 1 1 d . . . . .
C31 C 0.7411(5) 0.6065(4) 0.0602(4) 0.0307(12) Uani 1 1 d . . . . .
C6 C 0.2829(5) 0.8757(4) 0.1996(5) 0.0319(12) Uani 1 1 d . . . . .
C32 C 0.7786(5) 0.7130(4) 0.1106(4) 0.0317(12) Uani 1 1 d . . . . .
H32 H 0.823085 0.753048 0.088619 0.038 Uiso 0.977(9) 1 calc R U P A 1
C9 C 1.0297(5) 0.6168(4) 0.6943(4) 0.0305(12) Uani 1 1 d . . . . .
H9 H 1.001267 0.616323 0.746076 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6744(5) 0.5503(4) 0.0923(4) 0.0245(10) Uani 1 1 d . . . . .
H30 H 0.647426 0.479161 0.057814 0.029 Uiso 1 1 calc R U . . .
O1 O 0.4524(5) 0.7582(6) 0.0664(4) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.2604(5) 0.8036(5) 0.1042(5) 0.0387(14) Uani 1 1 d . . . . .
C5 C 0.1886(6) 0.9320(5) 0.2047(6) 0.0444(15) Uani 1 1 d . . . . .
H5 H 0.200033 0.979639 0.269269 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0603(6) 0.8477(6) 0.0205(7) 0.066(2) Uani 1 1 d . . . . .
H3 H -0.015075 0.839101 -0.040178 0.080 Uiso 1 1 calc R U . . .
C4 C 0.0782(6) 0.9170(5) 0.1138(6) 0.0521(18) Uani 1 1 d . . . . .
H4 H 0.015137 0.955212 0.116821 0.063 Uiso 1 1 calc R U . . .
C2 C 0.1515(6) 0.7887(6) 0.0122(6) 0.063(2) Uani 1 1 d . . . . .
H2 H 0.139350 0.741204 -0.052590 0.075 Uiso 1 1 calc R U . . .
C36B C 0.8660(7) 0.9396(5) 0.4569(8) 0.036(2) Uani 0.535(7) 1 d G . P B 1
H36B H 0.921417 0.897405 0.443180 0.043 Uiso 0.535(7) 1 calc R U P B 1
C35B C 0.8958(6) 1.0483(6) 0.5112(6) 0.035(3) Uani 0.535(7) 1 d G . P B 1
H35B H 0.974234 1.089676 0.539266 0.043 Uiso 0.535(7) 1 calc R U P B 1
C34B C 0.7850(7) 1.0826(4) 0.5150(6) 0.035(2) Uani 0.535(7) 1 d G . P B 1
H34B H 0.777986 1.150379 0.546092 0.042 Uiso 0.535(7) 1 calc R U P B 1
N7B N 0.6866(6) 0.9951(5) 0.4631(6) 0.0280(19) Uani 0.535(7) 1 d G . P B 1
H7B H 0.610107 0.995586 0.454895 0.034 Uiso 0.535(7) 1 calc R U P B 1
N6A N 0.7367(7) 0.9068(4) 0.4272(8) 0.0234(11) Uani 0.535(7) 1 d G . P B 1
C35A C 0.7933(13) 1.0733(10) 0.4448(14) 0.050(3) Uani 0.465(7) 1 d . . P B 2
H35A H 0.803286 1.136471 0.431972 0.060 Uiso 0.465(7) 1 calc R U P B 2
C36A C 0.7185(10) 0.9818(9) 0.3701(11) 0.037(3) Uani 0.465(7) 1 d . . P B 2
H36A H 0.669113 0.972523 0.297546 0.045 Uiso 0.465(7) 1 calc R U P B 2
C34A C 0.8489(13) 1.0541(10) 0.5394(13) 0.043(3) Uani 0.465(7) 1 d . . P B 2
H34A H 0.904147 1.101585 0.604722 0.051 Uiso 0.465(7) 1 calc R U P B 2
N7A N 0.8084(9) 0.9507(8) 0.5213(8) 0.038(3) Uani 0.465(7) 1 d . . P B 2
H7A H 0.831013 0.918126 0.568653 0.045 Uiso 0.465(7) 1 calc R U P B 2
N6B N 0.7288(11) 0.9101(8) 0.4185(12) 0.0234(11) Uani 0.465(7) 1 d . . P B 2
C23 C 0.3855(5) 0.2946(4) 0.1766(4) 0.0247(10) Uani 1 1 d . . . . .
O7 O 0.3048(4) 0.2664(3) 0.2155(3) 0.0339(11) Uani 0.977(9) 1 d . . P A 1
C26 C 0.2631(6) 0.1623(4) 0.1687(5) 0.0379(15) Uani 0.977(9) 1 d . . P A 1
H26 H 0.207689 0.123049 0.181778 0.045 Uiso 0.977(9) 1 calc R U P A 1
C25 C 0.3122(7) 0.1260(4) 0.1031(5) 0.0457(18) Uani 0.977(9) 1 d . . P A 1
H25 H 0.295600 0.057146 0.060424 0.055 Uiso 0.977(9) 1 calc R U P A 1
C24 C 0.3993(6) 0.2113(4) 0.1064(5) 0.0397(16) Uani 0.977(9) 1 d . . P A 1
H24 H 0.449792 0.208567 0.070259 0.048 Uiso 0.977(9) 1 calc R U P A 1
H31 H 0.765(5) 0.576(4) 0.009(4) 0.033(15) Uiso 1 1 d . . . . .


_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 N3 2.084(4) . ?
Ru1 N5 2.069(4) . ?
Ru1 N4 1.942(4) . ?
Ru1 N2 2.141(4) . ?
Ru1 N1 2.138(4) . ?
Ru1 N6A 2.107(5) . ?
Ru1 N6B 2.117(10) . ?
S2 O4 1.443(4) . ?
S2 O5 1.434(4) . ?
S2 N2 1.639(4) . ?
S2 C8 1.751(5) . ?
S1 N1 1.643(4) . ?
S1 O2 1.449(5) . ?
S1 O1 1.394(5) . ?
S1 C1 1.758(6) . ?
O6 C14 1.230(6) . ?
N3 C19 1.361(6) . ?
N3 C15 1.331(6) . ?
N5 C33 1.342(6) . ?
N5 C29 1.369(6) . ?
N4 C20 1.358(6) . ?
N4 C28 1.365(6) . ?
O3 C7 1.213(6) . ?
N2 C14 1.377(6) . ?
N1 C7 1.372(6) . ?
C22 C27 1.404(7) . ?
C22 C21 1.399(6) . ?
C22 C23 1.450(6) . ?
C19 C20 1.473(6) . ?
C19 C18 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.406(7) . ?
C16 C17 1.372(7) . ?
C20 C21 1.371(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(7) . ?
C11 C10 1.386(7) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C8 C13 1.374(6) . ?
C8 C9 1.397(7) . ?
C28 C29 1.469(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(7) . ?
C33 H33 0.9300 . ?
C33 C32 1.382(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(7) . ?
C7 C6 1.483(7) . ?
C13 C14 1.496(6) . ?
C18 H18 0.9300 . ?
C29 C30 1.388(6) . ?
C31 C32 1.388(8) . ?
C31 C30 1.353(7) . ?
C31 H31 0.89(6) . ?
C6 C1 1.368(8) . ?
C6 C5 1.386(7) . ?
C32 H32 0.9300 . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C1 C2 1.371(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.373(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.343(10) . ?
C3 C2 1.387(10) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C36B H36B 0.9300 . ?
C36B C35B 1.4200 . ?
C36B N6A 1.4200 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.4200 . ?
C34B H34B 0.9300 . ?
C34B N7B 1.4200 . ?
N7B H7B 0.8600 . ?
N7B N6A 1.4200 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.377(18) . ?
C35A C34A 1.34(2) . ?
C36A H36A 0.9300 . ?
C36A N6B 1.312(19) . ?
C34A H34A 0.9300 . ?
C34A N7A 1.377(17) . ?
N7A H7A 0.8600 . ?
N7A N6B 1.325(17) . ?
C23 O7 1.368(6) . ?
C23 C24 1.363(7) . ?
O7 C26 1.358(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.297(9) . ?
C25 H25 0.9300 . ?
C25 C24 1.488(9) . ?
C24 H24 0.9300 . ?

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
N3 Ru1 N2 92.80(14) . . ?
N3 Ru1 N1 87.39(15) . . ?
N3 Ru1 N6A 99.9(3) . . ?
N3 Ru1 N6B 101.2(4) . . ?
N5 Ru1 N3 159.07(16) . . ?
N5 Ru1 N2 89.57(14) . . ?
N5 Ru1 N1 90.96(15) . . ?
N5 Ru1 N6A 101.0(3) . . ?
N5 Ru1 N6B 99.7(4) . . ?
N4 Ru1 N3 79.21(15) . . ?
N4 Ru1 N5 80.00(16) . . ?
N4 Ru1 N2 89.82(15) . . ?
N4 Ru1 N1 92.19(15) . . ?
N4 Ru1 N6A 175.3(3) . . ?
N4 Ru1 N6B 178.9(4) . . ?
N1 Ru1 N2 177.98(15) . . ?
N6A Ru1 N2 85.6(3) . . ?
N6A Ru1 N1 92.4(3) . . ?
N6B Ru1 N2 89.1(4) . . ?
N6B Ru1 N1 88.9(4) . . ?
O4 S2 N2 111.4(2) . . ?
O4 S2 C8 109.3(2) . . ?
O5 S2 O4 116.9(2) . . ?
O5 S2 N2 110.1(2) . . ?
O5 S2 C8 110.9(2) . . ?
N2 S2 C8 96.5(2) . . ?
N1 S1 C1 96.6(3) . . ?
O2 S1 N1 111.3(2) . . ?
O2 S1 C1 109.9(3) . . ?
O1 S1 N1 111.5(3) . . ?
O1 S1 O2 115.8(4) . . ?
O1 S1 C1 110.1(3) . . ?
C19 N3 Ru1 112.9(3) . . ?
C15 N3 Ru1 128.3(3) . . ?
C15 N3 C19 118.8(4) . . ?
C33 N5 Ru1 128.9(3) . . ?
C33 N5 C29 118.2(4) . . ?
C29 N5 Ru1 112.8(3) . . ?
C20 N4 Ru1 120.2(3) . . ?
C20 N4 C28 120.9(4) . . ?
C28 N4 Ru1 118.9(3) . . ?
S2 N2 Ru1 119.8(2) . . ?
C14 N2 Ru1 129.3(3) . . ?
C14 N2 S2 111.0(3) . . ?
S1 N1 Ru1 121.5(2) . . ?
C7 N1 Ru1 127.1(3) . . ?
C7 N1 S1 110.5(3) . . ?
C27 C22 C23 120.2(4) . . ?
C21 C22 C27 120.1(4) . . ?
C21 C22 C23 119.8(4) . . ?
N3 C19 C20 115.7(4) . . ?
N3 C19 C18 121.7(4) . . ?
C18 C19 C20 122.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.3(5) . . ?
N4 C20 C19 111.8(4) . . ?
N4 C20 C21 121.1(4) . . ?
C21 C20 C19 127.1(4) . . ?
C22 C27 H27 120.7 . . ?
C28 C27 C22 118.6(4) . . ?
C28 C27 H27 120.7 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.6 . . ?
N3 C15 C16 122.1(5) . . ?
N3 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C13 C8 S2 108.3(3) . . ?
C13 C8 C9 122.7(4) . . ?
C9 C8 S2 128.8(4) . . ?
N4 C28 C27 120.5(4) . . ?
N4 C28 C29 112.6(4) . . ?
C27 C28 C29 126.8(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 H12 121.4 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
N5 C33 H33 118.7 . . ?
N5 C33 C32 122.6(5) . . ?
C32 C33 H33 118.7 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
O3 C7 N1 124.8(5) . . ?
O3 C7 C6 122.2(5) . . ?
N1 C7 C6 113.0(5) . . ?
C8 C13 C12 120.5(4) . . ?
C8 C13 C14 111.5(4) . . ?
C12 C13 C14 128.0(4) . . ?
C19 C18 C17 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O6 C14 N2 125.2(4) . . ?
O6 C14 C13 122.3(4) . . ?
N2 C14 C13 112.5(4) . . ?
N5 C29 C28 115.3(4) . . ?
N5 C29 C30 120.9(4) . . ?
C30 C29 C28 123.7(4) . . ?
C32 C31 H31 119(4) . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 122(4) . . ?
C1 C6 C7 112.4(5) . . ?
C1 C6 C5 118.4(5) . . ?
C5 C6 C7 128.9(6) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.4(5) . . ?
C10 C9 H9 121.8 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C6 C1 S1 107.5(4) . . ?
C6 C1 C2 122.8(6) . . ?
C2 C1 S1 129.6(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(7) . . ?
C4 C5 H5 120.3 . . ?
C4 C3 H3 119.2 . . ?
C4 C3 C2 121.7(6) . . ?
C2 C3 H3 119.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.6 . . ?
C1 C2 C3 116.8(7) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C35B C36B H36B 126.0 . . ?
N6A C36B H36B 126.0 . . ?
N6A C36B C35B 108.0 . . ?
C36B C35B H35B 126.0 . . ?
C34B C35B C36B 108.0 . . ?
C34B C35B H35B 126.0 . . ?
C35B C34B H34B 126.0 . . ?
C35B C34B N7B 108.0 . . ?
N7B C34B H34B 126.0 . . ?
C34B N7B H7B 126.0 . . ?
N6A N7B C34B 108.0 . . ?
N6A N7B H7B 126.0 . . ?
C36B N6A Ru1 127.4(4) . . ?
N7B N6A Ru1 124.4(4) . . ?
N7B N6A C36B 108.0 . . ?
C36A C35A H35A 126.4 . . ?
C34A C35A H35A 126.4 . . ?
C34A C35A C36A 107.2(13) . . ?
C35A C36A H36A 125.7 . . ?
N6B C36A C35A 108.5(13) . . ?
N6B C36A H36A 125.7 . . ?
C35A C34A H34A 126.6 . . ?
C35A C34A N7A 106.8(12) . . ?
N7A C34A H34A 126.6 . . ?
C34A N7A H7A 125.8 . . ?
N6B N7A C34A 108.4(12) . . ?
N6B N7A H7A 125.8 . . ?
C36A N6B Ru1 129.0(11) . . ?
C36A N6B N7A 109.1(10) . . ?
N7A N6B Ru1 121.9(10) . . ?
O7 C23 C22 117.0(4) . . ?
C24 C23 C22 131.3(5) . . ?
C24 C23 O7 111.7(5) . . ?
C26 O7 C23 107.4(4) . . ?
O7 C26 H26 125.1 . . ?
C25 C26 O7 109.8(6) . . ?
C25 C26 H26 125.1 . . ?
C26 C25 H25 125.2 . . ?
C26 C25 C24 109.5(5) . . ?
C24 C25 H25 125.2 . . ?
C23 C24 C25 101.5(5) . . ?
C23 C24 H24 129.3 . . ?
C25 C24 H24 129.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7B H7B O3 0.86 1.86 2.631(7) 148.0 . yes

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 4.5(5) . . . . ?
Ru1 N3 C19 C18 -179.4(4) . . . . ?
Ru1 N3 C15 C16 179.4(4) . . . . ?
Ru1 N5 C33 C32 177.1(4) . . . . ?
Ru1 N5 C29 C28 4.4(5) . . . . ?
Ru1 N5 C29 C30 -177.6(3) . . . . ?
Ru1 N4 C20 C19 0.9(5) . . . . ?
Ru1 N4 C20 C21 -178.6(3) . . . . ?
Ru1 N4 C28 C27 177.4(3) . . . . ?
Ru1 N4 C28 C29 -4.4(5) . . . . ?
Ru1 N2 C14 O6 5.1(7) . . . . ?
Ru1 N2 C14 C13 -174.2(3) . . . . ?
Ru1 N1 C7 O3 10.2(8) . . . . ?
Ru1 N1 C7 C6 -169.0(3) . . . . ?
S2 N2 C14 O6 -175.8(4) . . . . ?
S2 N2 C14 C13 4.9(5) . . . . ?
S2 C8 C13 C12 -176.3(4) . . . . ?
S2 C8 C13 C14 2.3(5) . . . . ?
S2 C8 C9 C10 176.1(4) . . . . ?
S1 N1 C7 O3 179.0(5) . . . . ?
S1 N1 C7 C6 -0.2(5) . . . . ?
S1 C1 C2 C3 175.8(6) . . . . ?
O4 S2 N2 Ru1 62.4(3) . . . . ?
O4 S2 N2 C14 -116.8(3) . . . . ?
O4 S2 C8 C13 115.8(3) . . . . ?
O4 S2 C8 C9 -60.4(5) . . . . ?
O5 S2 N2 Ru1 -68.9(3) . . . . ?
O5 S2 N2 C14 111.9(3) . . . . ?
O5 S2 C8 C13 -114.0(4) . . . . ?
O5 S2 C8 C9 69.8(5) . . . . ?
N3 C19 C20 N4 -3.6(6) . . . . ?
N3 C19 C20 C21 175.8(4) . . . . ?
N3 C19 C18 C17 0.9(7) . . . . ?
N5 C33 C32 C31 -0.2(8) . . . . ?
N5 C29 C30 C31 0.6(7) . . . . ?
N4 C20 C21 C22 0.8(7) . . . . ?
N4 C28 C29 N5 -0.3(6) . . . . ?
N4 C28 C29 C30 -178.2(4) . . . . ?
O3 C7 C6 C1 -178.9(5) . . . . ?
O3 C7 C6 C5 -4.6(9) . . . . ?
N2 S2 C8 C13 0.4(4) . . . . ?
N2 S2 C8 C9 -175.8(5) . . . . ?
N1 S1 C1 C6 0.1(5) . . . . ?
N1 S1 C1 C2 -178.6(7) . . . . ?
N1 C7 C6 C1 0.3(7) . . . . ?
N1 C7 C6 C5 174.6(5) . . . . ?
O2 S1 N1 Ru1 55.3(3) . . . . ?
O2 S1 N1 C7 -114.2(4) . . . . ?
O2 S1 C1 C6 115.6(4) . . . . ?
O2 S1 C1 C2 -63.1(7) . . . . ?
C22 C27 C28 N4 1.6(7) . . . . ?
C22 C27 C28 C29 -176.3(4) . . . . ?
C22 C23 O7 C26 -178.4(4) . . . . ?
C22 C23 C24 C25 179.0(5) . . . . ?
C19 N3 C15 C16 1.4(7) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C20 N4 C28 C27 -0.9(7) . . . . ?
C20 N4 C28 C29 177.3(4) . . . . ?
C20 C19 C18 C17 176.8(4) . . . . ?
C27 C22 C21 C20 0.0(7) . . . . ?
C27 C22 C23 O7 -174.1(4) . . . . ?
C27 C22 C23 C24 8.9(8) . . . . ?
C27 C28 C29 N5 177.8(4) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C11 C12 C13 C14 -178.0(4) . . . . ?
C11 C10 C9 C8 -1.4(8) . . . . ?
C21 C22 C27 C28 -1.2(7) . . . . ?
C21 C22 C23 O7 5.8(7) . . . . ?
C21 C22 C23 C24 -171.2(5) . . . . ?
C15 N3 C19 C20 -177.2(4) . . . . ?
C15 N3 C19 C18 -1.0(7) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C8 S2 N2 Ru1 176.1(2) . . . . ?
C8 S2 N2 C14 -3.1(4) . . . . ?
C8 C13 C14 O6 176.0(4) . . . . ?
C8 C13 C14 N2 -4.7(6) . . . . ?
C28 N4 C20 C19 179.2(4) . . . . ?
C28 N4 C20 C21 -0.3(7) . . . . ?
C28 C29 C30 C31 178.4(5) . . . . ?
C12 C11 C10 C9 2.0(8) . . . . ?
C12 C13 C14 O6 -5.6(8) . . . . ?
C12 C13 C14 N2 173.8(4) . . . . ?
C17 C16 C15 N3 -1.6(8) . . . . ?
C33 N5 C29 C28 -177.6(4) . . . . ?
C33 N5 C29 C30 0.4(6) . . . . ?
C10 C11 C12 C13 -1.4(7) . . . . ?
C7 C6 C1 S1 -0.2(6) . . . . ?
C7 C6 C1 C2 178.6(6) . . . . ?
C7 C6 C5 C4 -176.5(5) . . . . ?
C13 C8 C9 C10 0.4(8) . . . . ?
C18 C19 C20 N4 -179.7(4) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C29 N5 C33 C32 -0.6(7) . . . . ?
C6 C1 C2 C3 -2.7(11) . . . . ?
C6 C5 C4 C3 0.6(10) . . . . ?
C32 C31 C30 C29 -1.4(8) . . . . ?
C9 C8 C13 C12 0.2(7) . . . . ?
C9 C8 C13 C14 178.7(5) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
O1 S1 N1 Ru1 -75.7(4) . . . . ?
O1 S1 N1 C7 114.8(4) . . . . ?
O1 S1 C1 C6 -115.7(5) . . . . ?
O1 S1 C1 C2 65.6(8) . . . . ?
C1 S1 N1 Ru1 169.6(3) . . . . ?
C1 S1 N1 C7 0.1(4) . . . . ?
C1 C6 C5 C4 -2.5(9) . . . . ?
C5 C6 C1 S1 -175.2(4) . . . . ?
C5 C6 C1 C2 3.6(10) . . . . ?
C4 C3 C2 C1 0.7(12) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C36B C35B C34B N7B 0.0 . . . . ?
C35B C36B N6A Ru1 -175.2(9) . . . . ?
C35B C36B N6A N7B 0.0 . . . . ?
C35B C34B N7B N6A 0.0 . . . . ?
C34B N7B N6A Ru1 175.4(8) . . . . ?
C34B N7B N6A C36B 0.0 . . . . ?
N6A C36B C35B C34B 0.0 . . . . ?
C35A C36A N6B Ru1 177.6(9) . . . . ?
C35A C36A N6B N7A -0.8(15) . . . . ?
C35A C34A N7A N6B -1.1(15) . . . . ?
C36A C35A C34A N7A 0.6(16) . . . . ?
C34A C35A C36A N6B 0.1(16) . . . . ?
C34A N7A N6B Ru1 -177.4(8) . . . . ?
C34A N7A N6B C36A 1.2(14) . . . . ?
C23 C22 C27 C28 178.7(4) . . . . ?
C23 C22 C21 C20 -179.9(4) . . . . ?
C23 O7 C26 C25 -0.7(6) . . . . ?
O7 C23 C24 C25 1.9(6) . . . . ?
O7 C26 C25 C24 1.9(7) . . . . ?
C26 C25 C24 C23 -2.3(7) . . . . ?
C24 C23 O7 C26 -0.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 237.2 49.0 ?
2 0.000 0.500 1.000 213.6 162.2 ?

_olex2_submission_original_sample_id Ru-ftpy-sac-pz
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tric_a
_database_code_depnum_ccdc_archive 'CCDC 2096939'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-ftpy-sac-in
_chemical_formula_moiety         'C40 H27 N7 O7 Ru S2'
_chemical_formula_sum            'C40 H27 N7 O7 Ru S2'
_chemical_formula_weight         882.87
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3256(13)
_cell_length_b                   12.6904(14)
_cell_length_c                   13.5220(13)
_cell_angle_alpha                82.577(4)
_cell_angle_beta                 77.715(4)
_cell_angle_gamma                61.308(4)
_cell_volume                     1812.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0848 before and 0.0669 after correction. The Ratio of minimum to maximum transmission is 0.9165. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       'Sytnhesis at ambient conditions'
_exptl_crystal_recrystallization_method 'Diffusion in Diethyl Ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21668
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         3.085
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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           1.0
_diffrn_source_power             0.05
_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                4545
_reflns_number_total             6384
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+7.7087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1443
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), N7(H7), C32(H32), C34(H34), C30(H30), C27(H27), C33(H33), C36(H36),
 C5(H5), C24(H24), C12(H12), C15(H15), C9(H9), C21(H21), C11(H11), C10(H10),
 C25(H25), C2(H2), C16(H16), C26(H26), C17(H17), C3(H3), C38(H38), C18(H18),
 C39(H39), C37(H37), C4(H4)
;
_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 0.27106(5) 0.75758(5) 0.71671(4) 0.01103(16) Uani 1 1 d . . . . .
S2 S 0.34390(16) 0.85071(15) 0.89988(13) 0.0163(4) Uani 1 1 d . . . . .
S1 S 0.01300(17) 0.79894(17) 0.64233(14) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.2928(5) 0.7891(4) 0.9756(3) 0.0239(12) Uani 1 1 d . . . . .
O5 O 0.2646(4) 0.9774(4) 0.8871(4) 0.0199(11) Uani 1 1 d . . . . .
O7 O 0.0167(5) 0.5151(4) 1.1259(4) 0.0249(12) Uani 1 1 d . . . . .
O6 O 0.5894(4) 0.6756(4) 0.6908(4) 0.0224(12) Uani 1 1 d . . . . .
O2 O -0.0236(5) 0.9217(4) 0.6076(4) 0.0259(12) Uani 1 1 d . . . . .
O1 O -0.0502(4) 0.7823(4) 0.7411(4) 0.0258(12) Uani 1 1 d . . . . .
O3 O 0.3288(5) 0.5678(5) 0.5363(4) 0.0351(14) Uani 1 1 d . . . . .
N6 N 0.3400(5) 0.8123(5) 0.5740(4) 0.0192(14) Uani 1 1 d . . . . .
N2 N 0.3956(5) 0.7829(5) 0.7904(4) 0.0149(13) Uani 1 1 d . . . . .
N3 N 0.3882(5) 0.5736(5) 0.7316(4) 0.0211(15) Uani 1 1 d . . . . .
N1 N 0.1654(5) 0.7198(5) 0.6356(4) 0.0167(14) Uani 1 1 d . . . . .
N5 N 0.1248(5) 0.9261(5) 0.7540(4) 0.0154(13) Uani 1 1 d . . . . .
N4 N 0.1875(5) 0.7183(5) 0.8426(4) 0.0206(15) Uani 1 1 d . . . . .
C28 C 0.0778(6) 0.8082(6) 0.8918(5) 0.0135(15) Uani 1 1 d . . . . .
C31 C -0.0870(7) 1.1396(6) 0.8253(5) 0.0237(18) Uani 1 1 d . . . . .
H31 H -0.158153 1.212180 0.849227 0.028 Uiso 1 1 calc R U . . .
N7 N 0.4564(5) 0.8013(6) 0.5452(5) 0.0270(16) Uani 1 1 d . . . . .
H7 H 0.517113 0.762489 0.580903 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0433(6) 0.9274(6) 0.8413(5) 0.0143(15) Uani 1 1 d . . . . .
C32 C -0.0040(7) 1.1384(6) 0.7383(6) 0.0224(18) Uani 1 1 d . . . . .
H32 H -0.018669 1.211067 0.700450 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2756(7) 0.8725(6) 0.4994(5) 0.0227(17) Uani 1 1 d . . . . .
H34 H 0.191072 0.891761 0.499283 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0558(6) 0.6630(6) 1.0171(5) 0.0106(14) Uani 1 1 d . . . . .
C35 C 0.3521(7) 0.9030(6) 0.4213(5) 0.0204(17) Uani 1 1 d . . . . .
C30 C -0.0622(6) 1.0310(6) 0.8762(5) 0.0187(16) Uani 1 1 d . . . . .
H30 H -0.118116 1.027584 0.935408 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2332(6) 0.6043(6) 0.8818(5) 0.0148(15) Uani 1 1 d . . . . .
C23 C -0.0227(6) 0.6365(6) 1.1014(5) 0.0154(16) Uani 1 1 d . . . . .
C27 C 0.0098(6) 0.7821(6) 0.9784(5) 0.0149(15) Uani 1 1 d . . . . .
H27 H -0.066771 0.843925 1.011100 0.018 Uiso 1 1 calc R U . . .
C33 C 0.0995(7) 1.0330(6) 0.7062(5) 0.0179(16) Uani 1 1 d . . . . .
H33 H 0.156168 1.035628 0.647210 0.022 Uiso 1 1 calc R U . . .
C36 C 0.3364(7) 0.9652(6) 0.3240(5) 0.0241(18) Uani 1 1 d . . . . .
H36 H 0.259893 0.995640 0.299198 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1383(8) 0.5647(7) 0.4344(6) 0.0271(19) Uani 1 1 d . . . . .
H5 H 0.220457 0.507926 0.405307 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5801(6) 0.7555(6) 0.8445(5) 0.0166(16) Uani 1 1 d . . . . .
C19 C 0.3515(7) 0.5220(6) 0.8196(5) 0.0221(18) Uani 1 1 d . . . . .
C24 C -0.1315(7) 0.7024(6) 1.1615(5) 0.0201(17) Uani 1 1 d . . . . .
H24 H -0.177868 0.787610 1.161081 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1193(7) 0.6362(6) 0.5119(5) 0.0221(17) Uani 1 1 d . . . . .
C12 C 0.7057(7) 0.7220(6) 0.8426(6) 0.0231(18) Uani 1 1 d . . . . .
H12 H 0.769211 0.674758 0.789901 0.028 Uiso 1 1 calc R U . . .
C15 C 0.4950(7) 0.5007(6) 0.6720(5) 0.0199(17) Uani 1 1 d . . . . .
H15 H 0.521841 0.533726 0.610489 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5183(7) 0.8609(6) 0.9996(5) 0.0195(16) Uani 1 1 d . . . . .
H9 H 0.454647 0.907974 1.052341 0.023 Uiso 1 1 calc R U . . .
C21 C 0.1683(6) 0.5749(6) 0.9676(5) 0.0211(17) Uani 1 1 d . . . . .
H21 H 0.200675 0.494067 0.992927 0.025 Uiso 1 1 calc R U . . .
C40 C 0.4683(7) 0.8579(7) 0.4538(5) 0.0264(19) Uani 1 1 d . . . . .
C7 C 0.2170(7) 0.6344(6) 0.5619(5) 0.0204(17) Uani 1 1 d . . . . .
C11 C 0.7352(7) 0.7597(7) 0.9200(6) 0.0254(18) Uani 1 1 d . . . . .
H11 H 0.820487 0.738457 0.919541 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4894(6) 0.8239(6) 0.9227(5) 0.0155(16) Uani 1 1 d . . . . .
C14 C 0.5244(7) 0.7335(6) 0.7657(5) 0.0180(17) Uani 1 1 d . . . . .
C10 C 0.6446(7) 0.8271(6) 0.9980(6) 0.0247(18) Uani 1 1 d . . . . .
H10 H 0.668042 0.850527 1.050530 0.030 Uiso 1 1 calc R U . . .
C25 C -0.1646(7) 0.6198(7) 1.2268(6) 0.0283(19) Uani 1 1 d . . . . .
H25 H -0.236951 0.639533 1.277822 0.034 Uiso 1 1 calc R U . . .
C2 C -0.1058(7) 0.7359(7) 0.5198(6) 0.0256(18) Uani 1 1 d . . . . .
H2 H -0.187539 0.793413 0.548950 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5676(8) 0.3811(7) 0.6949(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.642912 0.333434 0.650829 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0735(7) 0.5097(7) 1.2014(6) 0.0288(19) Uani 1 1 d . . . . .
H26 H -0.071921 0.437331 1.231930 0.035 Uiso 1 1 calc R U . . .
C1 C 0.0002(7) 0.7197(6) 0.5520(5) 0.0224(17) Uani 1 1 d . . . . .
C17 C 0.5288(8) 0.3325(7) 0.7826(7) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.576528 0.249811 0.799600 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0868(8) 0.6630(7) 0.4417(6) 0.032(2) Uani 1 1 d . . . . .
H3 H -0.157278 0.671555 0.416891 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5504(8) 0.9340(7) 0.3054(6) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.616655 0.946430 0.264991 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4206(8) 0.4037(7) 0.8461(7) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.394022 0.370961 0.907924 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5684(8) 0.8737(8) 0.3971(6) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.645464 0.844176 0.420898 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4360(7) 0.9784(7) 0.2692(6) 0.029(2) Uani 1 1 d . . . . .
H37 H 0.428316 1.018622 0.204704 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0319(8) 0.5790(7) 0.4002(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.041988 0.530273 0.347846 0.037 Uiso 1 1 calc R U . . .


_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 N6 2.110(5) . ?
Ru1 N2 2.159(6) . ?
Ru1 N3 2.084(6) . ?
Ru1 N1 2.115(6) . ?
Ru1 N5 2.065(5) . ?
Ru1 N4 1.932(6) . ?
S2 O4 1.431(5) . ?
S2 O5 1.436(5) . ?
S2 N2 1.655(5) . ?
S2 C8 1.746(7) . ?
S1 O2 1.441(5) . ?
S1 O1 1.441(5) . ?
S1 N1 1.638(6) . ?
S1 C1 1.754(7) . ?
O7 C23 1.392(8) . ?
O7 C26 1.362(8) . ?
O6 C14 1.220(8) . ?
O3 C7 1.220(8) . ?
N6 N7 1.346(8) . ?
N6 C34 1.338(9) . ?
N2 C14 1.378(9) . ?
N3 C19 1.379(9) . ?
N3 C15 1.346(8) . ?
N1 C7 1.386(9) . ?
N5 C29 1.374(8) . ?
N5 C33 1.345(8) . ?
N4 C28 1.380(8) . ?
N4 C20 1.356(8) . ?
C28 C29 1.475(9) . ?
C28 C27 1.390(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(10) . ?
C31 C30 1.381(9) . ?
N7 H7 0.8800 . ?
N7 C40 1.364(9) . ?
C29 C30 1.378(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.405(10) . ?
C22 C23 1.447(9) . ?
C22 C27 1.406(9) . ?
C22 C21 1.390(9) . ?
C35 C36 1.444(10) . ?
C35 C40 1.409(10) . ?
C30 H30 0.9500 . ?
C20 C19 1.472(9) . ?
C20 C21 1.380(9) . ?
C23 C24 1.339(9) . ?
C27 H27 0.9500 . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.365(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(10) . ?
C5 C4 1.405(11) . ?
C13 C12 1.390(9) . ?
C13 C8 1.387(9) . ?
C13 C14 1.503(10) . ?
C19 C18 1.368(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.437(10) . ?
C6 C7 1.492(10) . ?
C6 C1 1.374(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(9) . ?
C9 C10 1.398(10) . ?
C21 H21 0.9500 . ?
C40 C39 1.396(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(10) . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.335(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(10) . ?
C2 C3 1.401(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(11) . ?
C26 H26 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.374(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(11) . ?
C38 C37 1.416(11) . ?
C18 H18 0.9500 . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C4 H4 0.9500 . ?

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
N6 Ru1 N2 92.4(2) . . ?
N6 Ru1 N1 84.8(2) . . ?
N3 Ru1 N6 106.0(2) . . ?
N3 Ru1 N2 86.9(2) . . ?
N3 Ru1 N1 89.1(2) . . ?
N1 Ru1 N2 174.3(2) . . ?
N5 Ru1 N6 95.3(2) . . ?
N5 Ru1 N2 92.6(2) . . ?
N5 Ru1 N3 158.7(2) . . ?
N5 Ru1 N1 92.7(2) . . ?
N4 Ru1 N6 172.8(3) . . ?
N4 Ru1 N2 93.1(2) . . ?
N4 Ru1 N3 78.8(2) . . ?
N4 Ru1 N1 90.0(2) . . ?
N4 Ru1 N5 79.9(2) . . ?
O4 S2 O5 115.9(3) . . ?
O4 S2 N2 111.1(3) . . ?
O4 S2 C8 109.7(3) . . ?
O5 S2 N2 111.2(3) . . ?
O5 S2 C8 110.3(3) . . ?
N2 S2 C8 97.1(3) . . ?
O2 S1 N1 112.0(3) . . ?
O2 S1 C1 110.2(3) . . ?
O1 S1 O2 116.0(3) . . ?
O1 S1 N1 110.0(3) . . ?
O1 S1 C1 110.5(3) . . ?
N1 S1 C1 96.4(3) . . ?
C26 O7 C23 106.3(5) . . ?
N7 N6 Ru1 125.1(5) . . ?
C34 N6 Ru1 127.4(5) . . ?
C34 N6 N7 107.3(6) . . ?
S2 N2 Ru1 120.8(3) . . ?
C14 N2 Ru1 127.7(4) . . ?
C14 N2 S2 110.8(5) . . ?
C19 N3 Ru1 113.3(4) . . ?
C15 N3 Ru1 130.2(5) . . ?
C15 N3 C19 116.4(6) . . ?
S1 N1 Ru1 124.0(3) . . ?
C7 N1 Ru1 124.5(5) . . ?
C7 N1 S1 111.2(5) . . ?
C29 N5 Ru1 114.2(4) . . ?
C33 N5 Ru1 129.5(5) . . ?
C33 N5 C29 116.3(6) . . ?
C28 N4 Ru1 118.9(5) . . ?
C20 N4 Ru1 121.3(5) . . ?
C20 N4 C28 119.8(6) . . ?
N4 C28 C29 113.1(6) . . ?
N4 C28 C27 120.7(6) . . ?
C27 C28 C29 126.2(6) . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C30 C31 C32 117.2(7) . . ?
N6 N7 H7 124.2 . . ?
N6 N7 C40 111.5(6) . . ?
C40 N7 H7 124.2 . . ?
N5 C29 C28 113.8(5) . . ?
N5 C29 C30 122.5(6) . . ?
C30 C29 C28 123.7(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(7) . . ?
C33 C32 H32 119.8 . . ?
N6 C34 H34 125.2 . . ?
N6 C34 C35 109.7(6) . . ?
C35 C34 H34 125.2 . . ?
C27 C22 C23 117.9(6) . . ?
C21 C22 C23 122.9(6) . . ?
C21 C22 C27 118.9(6) . . ?
C34 C35 C36 135.2(7) . . ?
C34 C35 C40 105.7(6) . . ?
C40 C35 C36 119.1(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(7) . . ?
C29 C30 H30 119.9 . . ?
N4 C20 C19 111.8(6) . . ?
N4 C20 C21 121.1(6) . . ?
C21 C20 C19 127.1(6) . . ?
O7 C23 C22 115.7(6) . . ?
C24 C23 O7 109.5(6) . . ?
C24 C23 C22 134.8(6) . . ?
C28 C27 C22 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
N5 C33 C32 123.2(6) . . ?
N5 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C36 H36 121.4 . . ?
C37 C36 C35 117.3(7) . . ?
C37 C36 H36 121.4 . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C4 117.7(7) . . ?
C4 C5 H5 121.2 . . ?
C12 C13 C14 127.5(6) . . ?
C8 C13 C12 119.9(7) . . ?
C8 C13 C14 112.5(6) . . ?
N3 C19 C20 114.7(6) . . ?
C18 C19 N3 122.1(7) . . ?
C18 C19 C20 123.2(7) . . ?
C23 C24 H24 126.5 . . ?
C23 C24 C25 107.0(6) . . ?
C25 C24 H24 126.5 . . ?
C5 C6 C7 127.1(7) . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 C7 112.2(7) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 C13 117.8(7) . . ?
C11 C12 H12 121.1 . . ?
N3 C15 H15 118.1 . . ?
N3 C15 C16 123.8(7) . . ?
C16 C15 H15 118.1 . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.7(7) . . ?
C10 C9 H9 121.1 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(7) . . ?
C20 C21 H21 119.9 . . ?
N7 C40 C35 105.8(6) . . ?
N7 C40 C39 131.5(8) . . ?
C39 C40 C35 122.7(7) . . ?
O3 C7 N1 125.5(7) . . ?
O3 C7 C6 122.5(7) . . ?
N1 C7 C6 112.0(6) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(7) . . ?
C10 C11 H11 119.0 . . ?
C13 C8 S2 107.5(5) . . ?
C9 C8 S2 130.1(6) . . ?
C9 C8 C13 122.4(6) . . ?
O6 C14 N2 125.8(7) . . ?
O6 C14 C13 122.1(6) . . ?
N2 C14 C13 112.1(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10 120.0 . . ?
C24 C25 H25 126.8 . . ?
C26 C25 C24 106.3(7) . . ?
C26 C25 H25 126.8 . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.6(7) . . ?
C3 C2 H2 121.7 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16 120.7 . . ?
O7 C26 H26 124.5 . . ?
C25 C26 O7 111.0(7) . . ?
C25 C26 H26 124.5 . . ?
C6 C1 S1 108.0(6) . . ?
C6 C1 C2 122.8(7) . . ?
C2 C1 S1 129.1(6) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
C39 C38 H38 119.0 . . ?
C39 C38 C37 122.1(7) . . ?
C37 C38 H38 119.0 . . ?
C19 C18 C17 119.4(8) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C40 C39 H39 121.6 . . ?
C38 C39 C40 116.8(8) . . ?
C38 C39 H39 121.6 . . ?
C36 C37 C38 122.0(7) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(8) . . ?
C3 C4 H4 119.6 . . ?

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 N6 N7 C40 -172.5(5) . . . . ?
Ru1 N6 C34 C35 173.6(5) . . . . ?
Ru1 N2 C14 O6 7.7(10) . . . . ?
Ru1 N2 C14 C13 -170.5(4) . . . . ?
Ru1 N3 C19 C20 4.1(8) . . . . ?
Ru1 N3 C19 C18 -175.9(7) . . . . ?
Ru1 N3 C15 C16 175.5(6) . . . . ?
Ru1 N1 C7 O3 2.3(10) . . . . ?
Ru1 N1 C7 C6 -174.9(4) . . . . ?
Ru1 N5 C29 C28 0.9(7) . . . . ?
Ru1 N5 C29 C30 -177.7(5) . . . . ?
Ru1 N5 C33 C32 178.1(5) . . . . ?
Ru1 N4 C28 C29 -3.3(8) . . . . ?
Ru1 N4 C28 C27 175.1(5) . . . . ?
Ru1 N4 C20 C19 2.3(8) . . . . ?
Ru1 N4 C20 C21 -175.1(5) . . . . ?
S2 N2 C14 O6 178.1(6) . . . . ?
S2 N2 C14 C13 -0.1(7) . . . . ?
S1 N1 C7 O3 175.5(6) . . . . ?
S1 N1 C7 C6 -1.7(7) . . . . ?
O4 S2 N2 Ru1 58.4(4) . . . . ?
O4 S2 N2 C14 -112.7(5) . . . . ?
O4 S2 C8 C13 112.7(5) . . . . ?
O4 S2 C8 C9 -68.4(7) . . . . ?
O5 S2 N2 Ru1 -72.2(4) . . . . ?
O5 S2 N2 C14 116.6(5) . . . . ?
O5 S2 C8 C13 -118.5(5) . . . . ?
O5 S2 C8 C9 60.5(7) . . . . ?
O7 C23 C24 C25 -0.8(8) . . . . ?
O2 S1 N1 Ru1 61.9(4) . . . . ?
O2 S1 N1 C7 -111.4(5) . . . . ?
O2 S1 C1 C6 111.9(5) . . . . ?
O2 S1 C1 C2 -65.6(8) . . . . ?
O1 S1 N1 Ru1 -68.7(4) . . . . ?
O1 S1 N1 C7 118.1(5) . . . . ?
O1 S1 C1 C6 -118.5(5) . . . . ?
O1 S1 C1 C2 63.9(8) . . . . ?
N6 N7 C40 C35 -2.7(9) . . . . ?
N6 N7 C40 C39 177.3(8) . . . . ?
N6 C34 C35 C36 179.4(8) . . . . ?
N6 C34 C35 C40 -0.5(8) . . . . ?
N2 S2 C8 C13 -2.7(5) . . . . ?
N2 S2 C8 C9 176.2(7) . . . . ?
N3 C19 C18 C17 -1.3(14) . . . . ?
N3 C15 C16 C17 0.8(13) . . . . ?
N1 S1 C1 C6 -4.3(6) . . . . ?
N1 S1 C1 C2 178.1(7) . . . . ?
N5 C29 C30 C31 -2.6(11) . . . . ?
N4 C28 C29 N5 1.4(8) . . . . ?
N4 C28 C29 C30 179.9(6) . . . . ?
N4 C28 C27 C22 1.7(10) . . . . ?
N4 C20 C19 N3 -4.2(9) . . . . ?
N4 C20 C19 C18 175.8(8) . . . . ?
N4 C20 C21 C22 -1.7(11) . . . . ?
C28 N4 C20 C19 -179.0(6) . . . . ?
C28 N4 C20 C21 3.6(10) . . . . ?
C28 C29 C30 C31 179.0(7) . . . . ?
C31 C32 C33 N5 2.0(11) . . . . ?
N7 N6 C34 C35 -1.1(8) . . . . ?
N7 C40 C39 C38 178.7(8) . . . . ?
C29 N5 C33 C32 -2.8(10) . . . . ?
C29 C28 C27 C22 179.8(6) . . . . ?
C32 C31 C30 C29 1.6(11) . . . . ?
C34 N6 N7 C40 2.4(8) . . . . ?
C34 C35 C36 C37 179.1(8) . . . . ?
C34 C35 C40 N7 1.8(8) . . . . ?
C34 C35 C40 C39 -178.1(7) . . . . ?
C22 C23 C24 C25 175.7(8) . . . . ?
C35 C36 C37 C38 -0.3(11) . . . . ?
C35 C40 C39 C38 -1.4(12) . . . . ?
C30 C31 C32 C33 -1.3(11) . . . . ?
C20 N4 C28 C29 178.1(6) . . . . ?
C20 N4 C28 C27 -3.5(10) . . . . ?
C20 C19 C18 C17 178.7(9) . . . . ?
C23 O7 C26 C25 -1.4(9) . . . . ?
C23 C22 C27 C28 -174.2(6) . . . . ?
C23 C22 C21 C20 173.9(6) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C27 C28 C29 N5 -176.9(6) . . . . ?
C27 C28 C29 C30 1.6(11) . . . . ?
C27 C22 C23 O7 169.6(6) . . . . ?
C27 C22 C23 C24 -6.7(12) . . . . ?
C27 C22 C21 C20 -0.2(11) . . . . ?
C33 N5 C29 C28 -178.3(6) . . . . ?
C33 N5 C29 C30 3.1(10) . . . . ?
C36 C35 C40 N7 -178.1(6) . . . . ?
C36 C35 C40 C39 2.0(12) . . . . ?
C5 C6 C7 O3 1.5(12) . . . . ?
C5 C6 C7 N1 178.8(7) . . . . ?
C5 C6 C1 S1 -176.5(6) . . . . ?
C5 C6 C1 C2 1.3(12) . . . . ?
C13 C12 C11 C10 0.8(11) . . . . ?
C19 N3 C15 C16 -0.7(11) . . . . ?
C19 C20 C21 C22 -178.7(7) . . . . ?
C24 C25 C26 O7 0.9(9) . . . . ?
C6 C5 C4 C3 1.0(12) . . . . ?
C12 C13 C8 S2 179.1(5) . . . . ?
C12 C13 C8 C9 0.1(10) . . . . ?
C12 C13 C14 O6 3.9(11) . . . . ?
C12 C13 C14 N2 -177.8(6) . . . . ?
C12 C11 C10 C9 -0.9(11) . . . . ?
C15 N3 C19 C20 -179.0(7) . . . . ?
C15 N3 C19 C18 0.9(12) . . . . ?
C15 C16 C17 C18 -1.1(15) . . . . ?
C21 C22 C23 O7 -4.5(10) . . . . ?
C21 C22 C23 C24 179.1(8) . . . . ?
C21 C22 C27 C28 0.2(10) . . . . ?
C21 C20 C19 N3 173.1(7) . . . . ?
C21 C20 C19 C18 -6.9(13) . . . . ?
C40 C35 C36 C37 -1.1(10) . . . . ?
C7 C6 C1 S1 3.9(8) . . . . ?
C7 C6 C1 C2 -178.4(7) . . . . ?
C8 S2 N2 Ru1 172.8(3) . . . . ?
C8 S2 N2 C14 1.6(5) . . . . ?
C8 C13 C12 C11 -0.4(10) . . . . ?
C8 C13 C14 O6 179.7(6) . . . . ?
C8 C13 C14 N2 -2.0(8) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C14 C13 C12 C11 175.1(7) . . . . ?
C14 C13 C8 S2 3.0(7) . . . . ?
C14 C13 C8 C9 -176.0(6) . . . . ?
C10 C9 C8 S2 -179.0(5) . . . . ?
C10 C9 C8 C13 -0.3(10) . . . . ?
C2 C3 C4 C5 -0.6(12) . . . . ?
C16 C17 C18 C19 1.4(16) . . . . ?
C26 O7 C23 C22 -175.8(6) . . . . ?
C26 O7 C23 C24 1.4(8) . . . . ?
C1 S1 N1 Ru1 176.7(4) . . . . ?
C1 S1 N1 C7 3.5(5) . . . . ?
C1 C6 C7 O3 -178.9(7) . . . . ?
C1 C6 C7 N1 -1.6(9) . . . . ?
C1 C2 C3 C4 0.5(12) . . . . ?
C3 C2 C1 S1 176.5(6) . . . . ?
C3 C2 C1 C6 -0.8(11) . . . . ?
C39 C38 C37 C36 0.9(12) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C4 C5 C6 C7 178.2(7) . . . . ?
C4 C5 C6 C1 -1.3(11) . . . . ?

_olex2_submission_original_sample_id Ru-ftpy-sac-in
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_30octb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2096942'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_30octb_0m_a         
;
PROBLEM: Short Inter D...A Contact  O3       ..O3       .       2.79 Ang.
RESPONSE: Originating possibly from hydrogen atom interaction in three-center C=O (saccharin) and N-H (pyrazole) or disorder 
;
# Added during the CSD deposition process: Monday 26 September 2022 11:37 AM
# end Validation Reply Form

_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        Ru-pytpy-sac-pz
_chemical_formula_moiety         'C37 H26 N8 O6 Ru S2'
_chemical_formula_sum            'C37 H26 N8 O6 Ru S2'
_chemical_formula_weight         843.85
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8383(4)
_cell_length_b                   11.6116(5)
_cell_length_c                   16.4777(7)
_cell_angle_alpha                83.7270(10)
_cell_angle_beta                 85.1190(10)
_cell_angle_gamma                73.6830(10)
_cell_volume                     1792.83(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.8572.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                5357
_reflns_number_total             6333
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+2.1558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0898
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) = Uanis(N9) = Uanis(C39) = Uanis(C38)
Uanis(C27) = Uanis(C26)
Uanis(N9) = Uanis(N10) = Uanis(C39) = Uanis(C38) = Uanis(C27) = Uanis(C26)
3. Others
 Fixed Sof: H25(0.5) H25a(0.5) C26(0.5) H26(0.5) N9(0.5) C39(0.5) H39(0.5)
 C38(0.5) H38(0.5) N10(0.5) C27(0.5) H27(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C32(H32), C31(H31), C5(H5), C16(H16), C3(H3), C21(H21), C17(H17),
 C10(H10), C2(H2), C4(H4), C34(H34), C15(H15), C35(H35), C37(H37), C36(H36),
 C9(H9), C28(H28), C11(H11), C12(H12), C24(H24), C25(H25), C25(H25a), C26(H26),
 C18(H18), N7(H7), C39(H39), C38(H38), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.07133(3) 0.12179(2) 0.21350(2) 0.01122(9) Uani 1 1 d . . . . .
S2 S 0.30229(8) 0.26595(7) 0.13813(5) 0.01495(18) Uani 1 1 d . . . . .
S1 S -0.05594(9) -0.10162(7) 0.30428(5) 0.01686(19) Uani 1 1 d . . . . .
N4 N 0.1983(3) 0.0358(2) 0.29754(15) 0.0123(6) Uani 1 1 d . . . . .
N2 N 0.1678(3) 0.2666(2) 0.20501(15) 0.0127(6) Uani 1 1 d . . . . .
O3 O -0.0295(2) -0.04337(19) 0.08010(13) 0.0172(5) Uani 1 1 d . . . . .
N1 N -0.0263(3) -0.0234(2) 0.21725(15) 0.0128(6) Uani 1 1 d . . . . .
O4 O 0.2596(2) 0.2762(2) 0.05571(13) 0.0218(5) Uani 1 1 d . . . . .
O2 O -0.1599(3) -0.0283(2) 0.35735(14) 0.0248(6) Uani 1 1 d . . . . .
O1 O 0.0755(3) -0.1672(2) 0.33943(13) 0.0232(5) Uani 1 1 d . . . . .
O5 O 0.4247(2) 0.16937(19) 0.15904(14) 0.0218(5) Uani 1 1 d . . . . .
O6 O 0.0288(3) 0.3982(2) 0.29398(15) 0.0281(6) Uani 1 1 d . . . . .
N5 N 0.2361(3) 0.0169(2) 0.14214(15) 0.0130(6) Uani 1 1 d . . . . .
N3 N -0.0483(3) 0.1855(2) 0.31683(15) 0.0138(6) Uani 1 1 d . . . . .
C33 C 0.3645(4) -0.0664(3) 0.0221(2) 0.0186(7) Uani 1 1 d . . . . .
H33 H 0.369027 -0.069534 -0.034254 0.022 Uiso 1 1 calc R U . . .
C1 C -0.1259(3) -0.2030(3) 0.26028(19) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.4726(4) -0.1381(3) 0.0686(2) 0.0203(8) Uani 1 1 d . . . . .
H32 H 0.551932 -0.189344 0.044101 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3215(3) -0.0456(3) 0.27658(19) 0.0146(7) Uani 1 1 d . . . . .
C13 C 0.2206(3) 0.4524(3) 0.2167(2) 0.0171(7) Uani 1 1 d . . . . .
C8 C 0.3263(3) 0.4038(3) 0.15953(19) 0.0161(7) Uani 1 1 d . . . . .
C31 C 0.4603(4) -0.1321(3) 0.1519(2) 0.0182(7) Uani 1 1 d . . . . .
H31 H 0.531935 -0.179688 0.184155 0.022 Uiso 1 1 calc R U . . .
C6 C -0.1102(3) -0.1811(3) 0.17708(19) 0.0144(7) Uani 1 1 d . . . . .
C5 C -0.1491(3) -0.2520(3) 0.1260(2) 0.0173(7) Uani 1 1 d . . . . .
H5 H -0.138825 -0.238520 0.069423 0.021 Uiso 1 1 calc R U . . .
C20 C 0.1615(3) 0.0580(3) 0.37680(18) 0.0136(7) Uani 1 1 d . . . . .
C22 C 0.3746(3) -0.0899(3) 0.4178(2) 0.0202(8) Uani 1 1 d . . . . .
C14 C 0.1276(3) 0.3711(3) 0.2432(2) 0.0179(7) Uani 1 1 d . . . . .
C30 C 0.3424(3) -0.0561(3) 0.18799(19) 0.0145(7) Uani 1 1 d . . . . .
C16 C -0.2421(4) 0.3011(3) 0.3961(2) 0.0234(8) Uani 1 1 d . . . . .
H16 H -0.332973 0.353600 0.397986 0.028 Uiso 1 1 calc R U . . .
C3 C -0.2200(4) -0.3643(3) 0.2469(2) 0.0230(8) Uani 1 1 d . . . . .
H3 H -0.257787 -0.426331 0.269603 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2491(3) -0.0045(3) 0.43778(19) 0.0170(7) Uani 1 1 d . . . . .
H21 H 0.224020 0.010719 0.492071 0.020 Uiso 1 1 calc R U . . .
C17 C -0.1691(4) 0.2639(3) 0.4666(2) 0.0276(9) Uani 1 1 d . . . . .
H17 H -0.209043 0.292048 0.516367 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4208(4) 0.5688(3) 0.1572(2) 0.0288(9) Uani 1 1 d . . . . .
H10 H 0.487974 0.609191 0.137725 0.035 Uiso 1 1 calc R U . . .
C2 C -0.1803(4) -0.2934(3) 0.2979(2) 0.0212(8) Uani 1 1 d . . . . .
H2 H -0.189992 -0.306396 0.354565 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0514(3) -0.0764(3) 0.15246(19) 0.0147(7) Uani 1 1 d . . . . .
C4 C -0.2042(4) -0.3441(3) 0.1627(2) 0.0207(8) Uani 1 1 d . . . . .
H4 H -0.230999 -0.393382 0.129969 0.025 Uiso 1 1 calc R U . . .
C34 C 0.2494(3) 0.0101(3) 0.06108(19) 0.0149(7) Uani 1 1 d . . . . .
H34 H 0.177779 0.059164 0.029399 0.018 Uiso 1 1 calc R U . . .
C15 C -0.1789(3) 0.2596(3) 0.3231(2) 0.0184(7) Uani 1 1 d . . . . .
H15 H -0.229532 0.284390 0.276162 0.022 Uiso 1 1 calc R U . . .
C35 C -0.1130(4) 0.3516(3) 0.1168(2) 0.0204(8) Uani 1 1 d . . . . .
H35 H -0.105519 0.401445 0.155703 0.024 Uiso 1 1 calc R U . . .
N6 N -0.0637(3) 0.2319(2) 0.12395(15) 0.0147(6) Uani 1 1 d . . . . .
C37 C -0.1665(4) 0.2902(3) 0.0056(2) 0.0205(8) Uani 1 1 d . . . . .
H37 H -0.200021 0.286539 -0.044871 0.025 Uiso 1 1 calc R U . . .
C36 C -0.1776(4) 0.3920(3) 0.0426(2) 0.0237(8) Uani 1 1 d . . . . .
H36 H -0.219139 0.471174 0.022865 0.028 Uiso 1 1 calc R U . . .
C19 C 0.0224(3) 0.1458(3) 0.38715(19) 0.0147(7) Uani 1 1 d . . . . .
C9 C 0.4290(4) 0.4588(3) 0.1289(2) 0.0247(8) Uani 1 1 d . . . . .
H9 H 0.500352 0.423964 0.091118 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4101(4) -0.1091(3) 0.3361(2) 0.0208(8) Uani 1 1 d . . . . .
H28 H 0.494276 -0.165261 0.321563 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3147(4) 0.6199(3) 0.2138(2) 0.0296(9) Uani 1 1 d . . . . .
H11 H 0.311556 0.694052 0.231496 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2133(4) 0.5620(3) 0.2446(2) 0.0246(8) Uani 1 1 d . . . . .
H12 H 0.142431 0.595968 0.282819 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4695(4) -0.1619(4) 0.4814(2) 0.0334(10) Uani 1 1 d . . . . .
C24 C 0.4631(4) -0.1285(3) 0.5601(2) 0.0270(9) Uani 1 1 d . . . . .
H24 H 0.397373 -0.058463 0.575446 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5561(4) -0.2008(4) 0.6158(2) 0.0399(11) Uani 1 1 d . . . . .
H25 H 0.567673 -0.177002 0.666266 0.048 Uiso 0.5 1 calc R U P A 1
H25A H 0.537833 -0.187555 0.670824 0.048 Uiso 0.5 1 calc R U P B 2
C26 C 0.6390(14) -0.3253(11) 0.5861(7) 0.0500(19) Uani 0.5 1 d . . P C 1
H26 H 0.700854 -0.380308 0.620765 0.060 Uiso 0.5 1 calc R U P C 1
C18 C -0.0361(4) 0.1842(3) 0.4617(2) 0.0219(8) Uani 1 1 d . . . . .
H18 H 0.014141 0.156379 0.508514 0.026 Uiso 1 1 calc R U . . .
N7 N -0.0988(3) 0.1966(2) 0.05505(16) 0.0171(6) Uani 1 1 d . . . . .
H7 H -0.079744 0.122729 0.044325 0.020 Uiso 1 1 calc R U . . .
N9 N 0.5389(12) -0.2823(10) 0.4537(7) 0.0500(19) Uani 0.5 1 d . . P C 1
C39 C 0.6232(11) -0.3561(10) 0.5102(6) 0.0500(19) Uani 0.5 1 d . . P C 1
H39 H 0.673507 -0.432622 0.496429 0.060 Uiso 0.5 1 calc R U P C 1
C38 C 0.6708(11) -0.3060(10) 0.5166(6) 0.0500(19) Uani 0.5 1 d . . P C 2
H38 H 0.747813 -0.367240 0.499382 0.060 Uiso 0.5 1 calc R U P C 2
N10 N 0.5755(12) -0.2468(10) 0.4616(7) 0.0500(19) Uani 0.5 1 d . . P C 2
C27 C 0.6598(14) -0.2804(10) 0.5967(7) 0.0500(19) Uani 0.5 1 d . . P C 2
H27 H 0.727136 -0.321254 0.633759 0.060 Uiso 0.5 1 calc R U P C 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 N4 1.940(3) . ?
Ru1 N2 2.138(2) . ?
Ru1 N1 2.155(2) . ?
Ru1 N5 2.091(3) . ?
Ru1 N3 2.068(3) . ?
Ru1 N6 2.132(3) . ?
S2 N2 1.647(3) . ?
S2 O4 1.438(2) . ?
S2 O5 1.433(2) . ?
S2 C8 1.759(3) . ?
S1 N1 1.662(3) . ?
S1 O2 1.434(2) . ?
S1 O1 1.437(2) . ?
S1 C1 1.764(3) . ?
N4 C29 1.356(4) . ?
N4 C20 1.358(4) . ?
N2 C14 1.371(4) . ?
O3 C7 1.232(4) . ?
N1 C7 1.362(4) . ?
O6 C14 1.221(4) . ?
N5 C30 1.372(4) . ?
N5 C34 1.340(4) . ?
N3 C15 1.334(4) . ?
N3 C19 1.371(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.383(5) . ?
C33 C34 1.386(4) . ?
C1 C6 1.370(4) . ?
C1 C2 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.375(5) . ?
C29 C30 1.470(4) . ?
C29 C28 1.377(4) . ?
C13 C8 1.381(5) . ?
C13 C14 1.498(4) . ?
C13 C12 1.381(5) . ?
C8 C9 1.374(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(4) . ?
C6 C5 1.384(4) . ?
C6 C7 1.491(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.390(5) . ?
C20 C21 1.384(4) . ?
C20 C19 1.468(4) . ?
C22 C21 1.390(5) . ?
C22 C28 1.387(5) . ?
C22 C23 1.485(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(5) . ?
C16 C15 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.387(5) . ?
C3 C4 1.384(5) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(5) . ?
C10 C11 1.386(5) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C35 H35 0.9300 . ?
C35 N6 1.333(4) . ?
C35 C36 1.398(5) . ?
N6 N7 1.350(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.362(5) . ?
C37 N7 1.334(4) . ?
C36 H36 0.9300 . ?
C19 C18 1.376(4) . ?
C9 H9 0.9300 . ?
C28 H28 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9300 . ?
C23 C24 1.384(5) . ?
C23 N9 1.477(12) . ?
C23 N10 1.266(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9300 . ?
C25 H25A 0.9300 . ?
C25 C26 1.555(12) . ?
C25 C27 1.214(12) . ?
C26 H26 0.9300 . ?
C26 C39 1.371(13) . ?
C18 H18 0.9300 . ?
N7 H7 0.8600 . ?
N9 C39 1.358(11) . ?
C39 H39 0.9300 . ?
C38 H38 0.9300 . ?
C38 N10 1.349(11) . ?
C38 C27 1.374(13) . ?
C27 H27 0.9300 . ?

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
N4 Ru1 N2 89.95(10) . . ?
N4 Ru1 N1 91.67(10) . . ?
N4 Ru1 N5 79.50(10) . . ?
N4 Ru1 N3 79.84(10) . . ?
N4 Ru1 N6 174.38(10) . . ?
N2 Ru1 N1 177.90(9) . . ?
N5 Ru1 N2 92.77(9) . . ?
N5 Ru1 N1 86.22(10) . . ?
N5 Ru1 N6 102.66(10) . . ?
N3 Ru1 N2 90.20(10) . . ?
N3 Ru1 N1 91.39(10) . . ?
N3 Ru1 N5 159.12(10) . . ?
N3 Ru1 N6 98.19(10) . . ?
N6 Ru1 N2 84.78(10) . . ?
N6 Ru1 N1 93.64(10) . . ?
N2 S2 C8 96.55(14) . . ?
O4 S2 N2 111.23(14) . . ?
O4 S2 C8 109.46(14) . . ?
O5 S2 N2 111.47(14) . . ?
O5 S2 O4 116.35(14) . . ?
O5 S2 C8 109.98(14) . . ?
N1 S1 C1 96.37(14) . . ?
O2 S1 N1 111.43(14) . . ?
O2 S1 O1 116.17(15) . . ?
O2 S1 C1 111.50(14) . . ?
O1 S1 N1 110.70(14) . . ?
O1 S1 C1 108.91(14) . . ?
C29 N4 Ru1 119.8(2) . . ?
C29 N4 C20 121.0(3) . . ?
C20 N4 Ru1 119.2(2) . . ?
S2 N2 Ru1 119.09(13) . . ?
C14 N2 Ru1 129.6(2) . . ?
C14 N2 S2 111.1(2) . . ?
S1 N1 Ru1 121.96(14) . . ?
C7 N1 Ru1 127.1(2) . . ?
C7 N1 S1 110.2(2) . . ?
C30 N5 Ru1 112.6(2) . . ?
C34 N5 Ru1 129.7(2) . . ?
C34 N5 C30 117.7(3) . . ?
C15 N3 Ru1 129.3(2) . . ?
C15 N3 C19 117.8(3) . . ?
C19 N3 Ru1 112.9(2) . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.7(3) . . ?
C34 C33 H33 120.6 . . ?
C6 C1 S1 107.2(2) . . ?
C6 C1 C2 123.5(3) . . ?
C2 C1 S1 129.3(3) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 C33 118.7(3) . . ?
C31 C32 H32 120.7 . . ?
N4 C29 C30 112.8(3) . . ?
N4 C29 C28 120.1(3) . . ?
C28 C29 C30 127.1(3) . . ?
C8 C13 C14 112.1(3) . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 C14 127.8(3) . . ?
C13 C8 S2 107.6(2) . . ?
C9 C8 S2 129.5(3) . . ?
C9 C8 C13 122.9(3) . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 C7 112.5(3) . . ?
C5 C6 C7 127.2(3) . . ?
C6 C5 H5 121.4 . . ?
C6 C5 C4 117.3(3) . . ?
C4 C5 H5 121.4 . . ?
N4 C20 C21 120.0(3) . . ?
N4 C20 C19 112.7(3) . . ?
C21 C20 C19 127.2(3) . . ?
C21 C22 C23 121.8(3) . . ?
C28 C22 C21 118.6(3) . . ?
C28 C22 C23 119.6(3) . . ?
N2 C14 C13 112.5(3) . . ?
O6 C14 N2 125.8(3) . . ?
O6 C14 C13 121.7(3) . . ?
N5 C30 C29 115.2(3) . . ?
N5 C30 C31 121.3(3) . . ?
C31 C30 C29 123.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C1 C2 C3 116.4(3) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 121.8 . . ?
O3 C7 N1 124.9(3) . . ?
O3 C7 C6 121.8(3) . . ?
N1 C7 C6 113.2(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4 119.2 . . ?
N5 C34 C33 123.2(3) . . ?
N5 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
N3 C15 C16 122.8(3) . . ?
N3 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
N6 C35 H35 124.7 . . ?
N6 C35 C36 110.6(3) . . ?
C36 C35 H35 124.7 . . ?
C35 N6 Ru1 127.7(2) . . ?
C35 N6 N7 104.9(3) . . ?
N7 N6 Ru1 126.6(2) . . ?
C36 C37 H37 126.3 . . ?
N7 C37 H37 126.3 . . ?
N7 C37 C36 107.5(3) . . ?
C35 C36 H36 127.5 . . ?
C37 C36 C35 105.1(3) . . ?
C37 C36 H36 127.5 . . ?
N3 C19 C20 115.0(3) . . ?
N3 C19 C18 121.7(3) . . ?
C18 C19 C20 123.3(3) . . ?
C8 C9 C10 116.6(3) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C29 C28 C22 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C22 C28 H28 119.8 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 N9 126.6(5) . . ?
N9 C23 C22 108.8(5) . . ?
N10 C23 C22 119.8(6) . . ?
N10 C23 C24 116.4(5) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 123.1 . . ?
C24 C25 H25A 118.2 . . ?
C24 C25 C26 113.9(5) . . ?
C26 C25 H25 123.1 . . ?
C27 C25 C24 123.7(7) . . ?
C27 C25 H25A 118.2 . . ?
C25 C26 H26 119.2 . . ?
C39 C26 C25 121.6(9) . . ?
C39 C26 H26 119.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
N6 N7 H7 124.1 . . ?
C37 N7 N6 111.9(3) . . ?
C37 N7 H7 124.1 . . ?
C39 N9 C23 112.6(8) . . ?
C26 C39 H39 117.8 . . ?
N9 C39 C26 124.5(9) . . ?
N9 C39 H39 117.8 . . ?
N10 C38 H38 118.3 . . ?
N10 C38 C27 123.3(9) . . ?
C27 C38 H38 118.3 . . ?
C23 N10 C38 121.0(8) . . ?
C25 C27 C38 115.3(9) . . ?
C25 C27 H27 122.4 . . ?
C38 C27 H27 122.4 . . ?

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 N4 C29 C30 0.7(3) . . . . ?
Ru1 N4 C29 C28 -178.3(2) . . . . ?
Ru1 N4 C20 C21 178.5(2) . . . . ?
Ru1 N4 C20 C19 1.7(3) . . . . ?
Ru1 N2 C14 O6 3.7(5) . . . . ?
Ru1 N2 C14 C13 -176.9(2) . . . . ?
Ru1 N1 C7 O3 -4.9(5) . . . . ?
Ru1 N1 C7 C6 175.36(19) . . . . ?
Ru1 N5 C30 C29 -0.8(3) . . . . ?
Ru1 N5 C30 C31 179.9(2) . . . . ?
Ru1 N5 C34 C33 -178.5(2) . . . . ?
Ru1 N3 C15 C16 -175.5(2) . . . . ?
Ru1 N3 C19 C20 -5.5(3) . . . . ?
Ru1 N3 C19 C18 176.0(2) . . . . ?
Ru1 N6 N7 C37 -170.1(2) . . . . ?
S2 N2 C14 O6 177.9(3) . . . . ?
S2 N2 C14 C13 -2.7(3) . . . . ?
S2 C8 C9 C10 179.8(3) . . . . ?
S1 N1 C7 O3 -175.0(3) . . . . ?
S1 N1 C7 C6 5.3(3) . . . . ?
S1 C1 C6 C5 176.5(2) . . . . ?
S1 C1 C6 C7 -4.2(3) . . . . ?
S1 C1 C2 C3 -176.1(3) . . . . ?
N4 C29 C30 N5 0.1(4) . . . . ?
N4 C29 C30 C31 179.4(3) . . . . ?
N4 C29 C28 C22 -0.4(5) . . . . ?
N4 C20 C21 C22 0.0(5) . . . . ?
N4 C20 C19 N3 2.8(4) . . . . ?
N4 C20 C19 C18 -178.7(3) . . . . ?
N2 S2 C8 C13 -3.5(2) . . . . ?
N2 S2 C8 C9 175.6(3) . . . . ?
N1 S1 C1 C6 6.4(2) . . . . ?
N1 S1 C1 C2 -177.0(3) . . . . ?
O4 S2 N2 Ru1 64.62(18) . . . . ?
O4 S2 N2 C14 -110.2(2) . . . . ?
O4 S2 C8 C13 111.8(2) . . . . ?
O4 S2 C8 C9 -69.1(4) . . . . ?
O2 S1 N1 Ru1 66.48(19) . . . . ?
O2 S1 N1 C7 -122.8(2) . . . . ?
O2 S1 C1 C6 122.4(2) . . . . ?
O2 S1 C1 C2 -60.9(3) . . . . ?
O1 S1 N1 Ru1 -64.42(19) . . . . ?
O1 S1 N1 C7 106.3(2) . . . . ?
O1 S1 C1 C6 -108.1(2) . . . . ?
O1 S1 C1 C2 68.6(3) . . . . ?
O5 S2 N2 Ru1 -67.03(18) . . . . ?
O5 S2 N2 C14 118.1(2) . . . . ?
O5 S2 C8 C13 -119.2(2) . . . . ?
O5 S2 C8 C9 59.9(4) . . . . ?
N3 C19 C18 C17 0.4(5) . . . . ?
C33 C32 C31 C30 0.0(5) . . . . ?
C1 S1 N1 Ru1 -177.42(16) . . . . ?
C1 S1 N1 C7 -6.7(2) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C1 C6 C7 O3 179.8(3) . . . . ?
C1 C6 C7 N1 -0.5(4) . . . . ?
C32 C33 C34 N5 -1.1(5) . . . . ?
C32 C31 C30 N5 -1.3(5) . . . . ?
C32 C31 C30 C29 179.5(3) . . . . ?
C29 N4 C20 C21 -1.2(4) . . . . ?
C29 N4 C20 C19 -178.0(3) . . . . ?
C13 C8 C9 C10 -1.1(5) . . . . ?
C8 S2 N2 Ru1 178.47(16) . . . . ?
C8 S2 N2 C14 3.6(2) . . . . ?
C8 C13 C14 N2 0.0(4) . . . . ?
C8 C13 C14 O6 179.4(3) . . . . ?
C8 C13 C12 C11 -0.4(5) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C5 C4 C3 0.2(5) . . . . ?
C5 C6 C7 O3 -1.0(5) . . . . ?
C5 C6 C7 N1 178.7(3) . . . . ?
C20 N4 C29 C30 -179.6(3) . . . . ?
C20 N4 C29 C28 1.4(4) . . . . ?
C20 C19 C18 C17 -178.0(3) . . . . ?
C22 C23 C24 C25 -179.8(3) . . . . ?
C22 C23 N9 C39 -177.3(7) . . . . ?
C22 C23 N10 C38 173.7(8) . . . . ?
C14 C13 C8 S2 2.5(3) . . . . ?
C14 C13 C8 C9 -176.8(3) . . . . ?
C14 C13 C12 C11 177.2(3) . . . . ?
C30 N5 C34 C33 -0.1(4) . . . . ?
C30 C29 C28 C22 -179.2(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C21 C20 C19 N3 -173.8(3) . . . . ?
C21 C20 C19 C18 4.7(5) . . . . ?
C21 C22 C28 C29 -0.8(5) . . . . ?
C21 C22 C23 C24 -18.4(6) . . . . ?
C21 C22 C23 N9 147.4(6) . . . . ?
C21 C22 C23 N10 173.1(7) . . . . ?
C17 C16 C15 N3 -0.9(5) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 178.9(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C7 C6 C5 C4 -178.9(3) . . . . ?
C4 C3 C2 C1 0.3(5) . . . . ?
C34 N5 C30 C29 -179.4(3) . . . . ?
C34 N5 C30 C31 1.3(4) . . . . ?
C34 C33 C32 C31 1.1(5) . . . . ?
C15 N3 C19 C20 176.0(3) . . . . ?
C15 N3 C19 C18 -2.6(5) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C35 N6 N7 C37 0.6(4) . . . . ?
N6 C35 C36 C37 0.8(4) . . . . ?
C36 C35 N6 Ru1 169.7(2) . . . . ?
C36 C35 N6 N7 -0.8(4) . . . . ?
C36 C37 N7 N6 -0.1(4) . . . . ?
C19 N3 C15 C16 2.8(5) . . . . ?
C19 C20 C21 C22 176.3(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C28 C29 C30 N5 179.0(3) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C28 C22 C21 C20 1.0(5) . . . . ?
C28 C22 C23 C24 162.6(3) . . . . ?
C28 C22 C23 N9 -31.6(7) . . . . ?
C28 C22 C23 N10 -5.8(8) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C12 C13 C8 S2 -179.6(3) . . . . ?
C12 C13 C8 C9 1.2(5) . . . . ?
C12 C13 C14 N2 -177.7(3) . . . . ?
C12 C13 C14 O6 1.7(5) . . . . ?
C23 C22 C21 C20 -178.0(3) . . . . ?
C23 C22 C28 C29 178.2(3) . . . . ?
C23 C24 C25 C26 -10.8(7) . . . . ?
C23 C24 C25 C27 13.7(9) . . . . ?
C23 N9 C39 C26 2.4(17) . . . . ?
C24 C23 N9 C39 -12.2(12) . . . . ?
C24 C23 N10 C38 4.4(13) . . . . ?
C24 C25 C26 C39 2.4(13) . . . . ?
C24 C25 C27 C38 -8.1(15) . . . . ?
C25 C26 C39 N9 1.8(19) . . . . ?
N7 C37 C36 C35 -0.4(4) . . . . ?
N9 C23 C24 C25 17.1(8) . . . . ?
N10 C23 C24 C25 -11.0(8) . . . . ?
N10 C38 C27 C25 1.0(19) . . . . ?
C27 C38 N10 C23 0.7(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 89.8 33.3 ?
2 0.311 0.871 0.786 14.1 0.0 ?
3 0.689 0.129 0.214 14.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_completion    2017-10-30
_olex2_date_sample_data_collection 2017-10-30
_olex2_date_sample_submission    2017-10-30
_olex2_submission_original_sample_id Ru-pytpy-sac-pz
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20novc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2096941'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_20novc_0m_a         
;
PROBLEM: Check Calcd Resid. Dens.  0.07Ang From C24             3.97 eA-3
RESPONSE: The alert was mainly due to a Q peak that was not assigned to any element. However, when observed closely, the electron density appears around the thiophene ring. Thus, such residual density is likely not from unaccounted atom types.
;
# Added during the CSD deposition process: Monday 26 September 2022 11:37 AM
# end Validation Reply Form

_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru
_chemical_formula_moiety         'C40 H26 N7 O6 Ru S3'
_chemical_formula_sum            'C40 H26 N7 O6 Ru S3'
_chemical_formula_weight         897.93
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0404(8)
_cell_length_b                   14.6966(11)
_cell_length_c                   14.9939(10)
_cell_angle_alpha                105.898(2)
_cell_angle_beta                 101.054(2)
_cell_angle_gamma                111.592(2)
_cell_volume                     2242.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27350
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_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                5995
_reflns_number_total             7926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.957
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+16.6802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C19) = Uanis(C21)
Uanis(C24) = Uanis(C23) = Uanis(C25)
Uanis(C41) = Uanis(C26)
Uanis(C41) = Uanis(C26) = Uanis(C25)
Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C27) = Uanis(C21) = Uanis(C25) =
Uanis(C41) = Uanis(C26)
Uanis(S3) = Uanis(C23)
Uanis(S3) = Uanis(S4)
3. Rigid body (RIGU) restrains
 C23, S3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: S3(0.6) H25A(0.4) H25(0.6) C26(0.4) H26(0.4) C41(0.6) H41(0.6)
 S4(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C32(H32), C18(H18), C5(H5), C21(H21), C33(H33), C31(H31), C27(H27),
 C16(H16), C34(H34), C15(H15), C30(H30), C39(H39), C4(H4), C12(H12), C37(H37),
 C38(H38), C36(H36), C9(H9), C2(H2), C3(H3), C11(H11), C10(H10), C24(H24),
 C25(H25A), C25(H25), C26(H26), C41(H41)
;
_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 0.47003(5) 0.22375(4) 0.22060(4) 0.01346(17) Uani 1 1 d . . . . .
S2 S 0.42321(17) 0.43315(13) 0.21911(12) 0.0170(4) Uani 1 1 d . . . . .
S1 S 0.53364(18) 0.11684(15) 0.37946(13) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.3671(5) 0.2226(4) -0.0117(3) 0.0202(11) Uani 1 1 d . . . . .
O5 O 0.5508(5) 0.5048(4) 0.2798(4) 0.0257(12) Uani 1 1 d . . . . .
O4 O 0.3296(5) 0.4186(4) 0.2672(4) 0.0223(11) Uani 1 1 d . . . . .
O2 O 0.6346(5) 0.2101(4) 0.4569(4) 0.0276(12) Uani 1 1 d . . . . .
O3 O 0.5347(5) 0.0212(4) 0.1264(3) 0.0253(12) Uani 1 1 d . . . . .
O1 O 0.4113(5) 0.0869(4) 0.3918(4) 0.0277(12) Uani 1 1 d . . . . .
N3 N 0.3959(5) 0.2584(4) 0.3330(4) 0.0139(12) Uani 1 1 d . . . . .
N6 N 0.3057(6) 0.0825(5) 0.1273(4) 0.0187(13) Uani 1 1 d . . . . .
N4 N 0.6179(5) 0.3473(4) 0.3205(4) 0.0131(12) Uani 1 1 d . . . . .
N2 N 0.4114(5) 0.3178(4) 0.1530(4) 0.0140(12) Uani 1 1 d . . . . .
N7 N 0.2404(5) 0.0570(5) 0.0319(4) 0.0190(13) Uani 1 1 d . . . . .
N5 N 0.6020(6) 0.2421(4) 0.1465(4) 0.0157(12) Uani 1 1 d . . . . .
N1 N 0.5276(5) 0.1214(5) 0.2719(4) 0.0178(13) Uani 1 1 d . . . . .
C17 C 0.3308(7) 0.3179(6) 0.5016(5) 0.0208(16) Uani 1 1 d . . . . .
H17 H 0.309119 0.336776 0.559335 0.025 Uiso 1 1 calc R U . . .
C32 C 0.6871(7) 0.2018(5) 0.0168(5) 0.0190(15) Uani 1 1 d . . . . .
H32 H 0.675581 0.156316 -0.046630 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4550(7) 0.3700(6) 0.5015(5) 0.0204(16) Uani 1 1 d . . . . .
H18 H 0.518225 0.426115 0.559209 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5895(7) -0.1135(6) 0.2294(5) 0.0226(16) Uani 1 1 d . . . . .
H5 H 0.592358 -0.137559 0.164636 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7147(7) 0.4752(6) 0.4835(6) 0.0243(5) Uani 1 1 d . . . . .
H21 H 0.708902 0.503415 0.546532 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6113(7) 0.3903(6) 0.4101(6) 0.0243(5) Uani 1 1 d . . . . .
C33 C 0.5890(7) 0.1805(5) 0.0553(5) 0.0186(15) Uani 1 1 d . . . . .
H33 H 0.510108 0.120954 0.016773 0.022 Uiso 1 1 calc R U . . .
C31 C 0.8029(7) 0.2899(6) 0.0710(5) 0.0227(16) Uani 1 1 d . . . . .
H31 H 0.870297 0.306119 0.044793 0.027 Uiso 1 1 calc R U . . .
C22 C 0.8267(7) 0.5193(6) 0.4654(6) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.3810(7) 0.3018(5) 0.0554(5) 0.0167(15) Uani 1 1 d . . . . .
C27 C 0.8320(7) 0.4729(6) 0.3715(6) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.907917 0.500791 0.356863 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2414(7) 0.2386(6) 0.4154(5) 0.0217(16) Uani 1 1 d . . . . .
H16 H 0.156014 0.203167 0.412049 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7265(7) 0.3868(5) 0.3014(5) 0.0175(15) Uani 1 1 d . . . . .
C40 C 0.1347(7) -0.0372(6) -0.0019(5) 0.0188(15) Uani 1 1 d . . . . .
C19 C 0.4847(7) 0.3388(6) 0.4166(6) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.5675(6) -0.0263(6) 0.2644(5) 0.0169(15) Uani 1 1 d . . . . .
C34 C 0.2433(7) 0.0056(5) 0.1546(5) 0.0169(15) Uani 1 1 d . . . . .
H34 H 0.268717 0.003408 0.217669 0.020 Uiso 1 1 calc R U . . .
C1 C 0.5720(7) 0.0100(6) 0.3609(5) 0.0193(15) Uani 1 1 d . . . . .
C15 C 0.2779(7) 0.2117(6) 0.3344(5) 0.0206(16) Uani 1 1 d . . . . .
H15 H 0.215466 0.156550 0.275814 0.025 Uiso 1 1 calc R U . . .
C30 C 0.8175(7) 0.3534(6) 0.1641(5) 0.0195(15) Uani 1 1 d . . . . .
H30 H 0.894784 0.414752 0.202583 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0402(7) -0.0910(6) -0.0917(6) 0.0229(16) Uani 1 1 d . . . . .
H39 H 0.040061 -0.063237 -0.142004 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6072(8) -0.1644(6) 0.2928(6) 0.0287(18) Uani 1 1 d . . . . .
H4 H 0.614274 -0.228210 0.268250 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3665(6) 0.3908(5) 0.0344(5) 0.0151(14) Uani 1 1 d . . . . .
C7 C 0.5418(6) 0.0389(5) 0.2117(5) 0.0158(15) Uani 1 1 d . . . . .
C29 C 0.7172(6) 0.3256(5) 0.1999(5) 0.0144(14) Uani 1 1 d . . . . .
C12 C 0.3361(7) 0.4014(6) -0.0541(5) 0.0209(16) Uani 1 1 d . . . . .
H12 H 0.323411 0.347667 -0.112876 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1319(7) -0.0740(6) 0.0750(5) 0.0191(15) Uani 1 1 d . . . . .
C37 C -0.0573(8) -0.2268(6) -0.0279(6) 0.0287(18) Uani 1 1 d . . . . .
H37 H -0.125111 -0.292140 -0.038582 0.034 Uiso 1 1 calc R U . . .
C38 C -0.0530(7) -0.1857(6) -0.1049(6) 0.0300(19) Uani 1 1 d . . . . .
H38 H -0.117449 -0.226280 -0.166954 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0377(7) -0.1704(6) 0.0608(6) 0.0258(17) Uani 1 1 d . . . . .
H36 H 0.038626 -0.197246 0.111643 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3748(7) 0.5609(6) 0.1200(6) 0.0283(18) Uani 1 1 d . . . . .
H9 H 0.387078 0.614692 0.178571 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3845(7) 0.4704(6) 0.1200(5) 0.0209(16) Uani 1 1 d . . . . .
C2 C 0.5967(8) -0.0357(6) 0.4259(6) 0.0284(18) Uani 1 1 d . . . . .
H2 H 0.601270 -0.007899 0.492330 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6148(8) -0.1264(6) 0.3884(6) 0.0309(19) Uani 1 1 d . . . . .
H3 H 0.632489 -0.161095 0.430233 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3241(7) 0.4884(7) -0.0573(7) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.300802 0.494605 -0.118729 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3456(7) 0.5687(7) 0.0283(6) 0.0301(19) Uani 1 1 d . . . . .
H10 H 0.340377 0.630581 0.024534 0.036 Uiso 1 1 calc R U . . .
S3 S 1.0698(4) 0.6755(3) 0.5154(3) 0.0243(5) Uani 0.6 1 d . . P A 1
C24 C 0.9571(7) 0.6560(6) 0.6514(6) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.905720 0.625086 0.685992 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0688(7) 0.7507(6) 0.6910(6) 0.0243(5) Uani 1 1 d . . . . .
H25A H 1.088993 0.803993 0.752621 0.029 Uiso 0.4 1 calc R U P B 2
H25 H 1.102522 0.793353 0.759103 0.029 Uiso 0.6 1 calc R U P C 1
C23 C 0.9349(7) 0.6126(6) 0.5413(6) 0.0243(5) Uani 1 1 d . . . . .
C26 C 1.141(2) 0.7608(17) 0.6401(17) 0.0243(5) Uani 0.4 1 d . . P A 2
H26 H 1.230220 0.797184 0.664875 0.029 Uiso 0.4 1 calc R U P A 2
C41 C 1.1272(14) 0.7785(12) 0.6252(11) 0.0243(5) Uani 0.6 1 d . . P A 1
H41 H 1.191554 0.846920 0.639380 0.029 Uiso 0.6 1 calc R U P A 1
S4 S 1.0469(6) 0.6960(5) 0.5140(5) 0.0243(5) Uani 0.4 1 d . . 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 N3 2.082(5) . ?
Ru1 N6 2.123(6) . ?
Ru1 N4 1.954(6) . ?
Ru1 N2 2.155(6) . ?
Ru1 N5 2.087(6) . ?
Ru1 N1 2.128(6) . ?
S2 O5 1.430(5) . ?
S2 O4 1.433(5) . ?
S2 N2 1.651(5) . ?
S2 C8 1.758(8) . ?
S1 O2 1.437(5) . ?
S1 O1 1.438(6) . ?
S1 N1 1.622(6) . ?
S1 C1 1.760(7) . ?
O6 C14 1.243(8) . ?
O3 C7 1.211(8) . ?
N3 C19 1.363(9) . ?
N3 C15 1.338(9) . ?
N6 N7 1.365(8) . ?
N6 C34 1.324(9) . ?
N4 C20 1.350(9) . ?
N4 C28 1.343(9) . ?
N2 C14 1.370(9) . ?
N7 C40 1.365(9) . ?
N5 C33 1.361(8) . ?
N5 C29 1.362(9) . ?
N1 C7 1.388(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(10) . ?
C17 C16 1.380(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(10) . ?
C32 C31 1.393(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(10) . ?
C5 C4 1.392(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(11) . ?
C21 C22 1.380(11) . ?
C20 C19 1.468(11) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.386(10) . ?
C22 C27 1.410(11) . ?
C22 C23 1.462(11) . ?
C14 C13 1.487(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(10) . ?
C28 C29 1.499(9) . ?
C40 C39 1.379(10) . ?
C40 C35 1.402(10) . ?
C6 C1 1.381(10) . ?
C6 C7 1.476(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.435(10) . ?
C1 C2 1.372(10) . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.361(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.360(11) . ?
C13 C12 1.374(10) . ?
C13 C8 1.396(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.350(11) . ?
C35 C36 1.377(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.442(12) . ?
C37 C36 1.372(11) . ?
C38 H38 0.9500 . ?
C36 H36 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.378(10) . ?
C9 C10 1.399(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.411(11) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.388(12) . ?
C10 H10 0.9500 . ?
S3 C23 1.726(9) . ?
S3 C41 1.705(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(11) . ?
C24 C23 1.527(11) . ?
C25 H25A 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.25(2) . ?
C25 C41 1.382(18) . ?
C23 S4 1.661(10) . ?
C26 H26 0.9500 . ?
C26 S4 1.78(2) . ?
C41 H41 0.9500 . ?

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
N3 Ru1 N6 95.2(2) . . ?
N3 Ru1 N2 92.9(2) . . ?
N3 Ru1 N5 158.2(2) . . ?
N3 Ru1 N1 92.8(2) . . ?
N6 Ru1 N2 92.6(2) . . ?
N6 Ru1 N1 84.3(2) . . ?
N4 Ru1 N3 79.3(2) . . ?
N4 Ru1 N6 172.4(2) . . ?
N4 Ru1 N2 92.9(2) . . ?
N4 Ru1 N5 78.9(2) . . ?
N4 Ru1 N1 90.7(2) . . ?
N5 Ru1 N6 106.6(2) . . ?
N5 Ru1 N2 86.3(2) . . ?
N5 Ru1 N1 89.3(2) . . ?
N1 Ru1 N2 173.7(2) . . ?
O5 S2 O4 116.5(3) . . ?
O5 S2 N2 111.5(3) . . ?
O5 S2 C8 108.7(3) . . ?
O4 S2 N2 110.4(3) . . ?
O4 S2 C8 111.5(3) . . ?
N2 S2 C8 96.4(3) . . ?
O2 S1 O1 115.3(3) . . ?
O2 S1 N1 112.3(3) . . ?
O2 S1 C1 110.3(3) . . ?
O1 S1 N1 111.3(3) . . ?
O1 S1 C1 110.0(3) . . ?
N1 S1 C1 95.9(3) . . ?
C19 N3 Ru1 112.7(5) . . ?
C15 N3 Ru1 129.5(5) . . ?
C15 N3 C19 117.8(6) . . ?
N7 N6 Ru1 127.2(5) . . ?
C34 N6 Ru1 125.1(5) . . ?
C34 N6 N7 107.6(6) . . ?
C20 N4 Ru1 119.4(5) . . ?
C28 N4 Ru1 120.4(4) . . ?
C28 N4 C20 120.2(6) . . ?
S2 N2 Ru1 121.6(3) . . ?
C14 N2 Ru1 126.7(4) . . ?
C14 N2 S2 110.9(5) . . ?
C40 N7 N6 110.4(6) . . ?
C33 N5 Ru1 128.8(5) . . ?
C33 N5 C29 117.1(6) . . ?
C29 N5 Ru1 114.0(4) . . ?
S1 N1 Ru1 123.5(3) . . ?
C7 N1 Ru1 123.5(4) . . ?
C7 N1 S1 112.1(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.1(6) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C6 C5 H5 121.3 . . ?
C6 C5 C4 117.5(7) . . ?
C4 C5 H5 121.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
N4 C20 C21 121.2(7) . . ?
N4 C20 C19 112.6(7) . . ?
C21 C20 C19 126.2(7) . . ?
N5 C33 C32 122.1(7) . . ?
N5 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C32 C31 H31 120.7 . . ?
C30 C31 C32 118.6(7) . . ?
C30 C31 H31 120.7 . . ?
C21 C22 C27 118.1(7) . . ?
C21 C22 C23 120.3(7) . . ?
C27 C22 C23 121.6(7) . . ?
O6 C14 N2 125.4(6) . . ?
O6 C14 C13 121.1(6) . . ?
N2 C14 C13 113.5(6) . . ?
C22 C27 H27 120.2 . . ?
C28 C27 C22 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
N4 C28 C27 121.0(6) . . ?
N4 C28 C29 112.5(6) . . ?
C27 C28 C29 126.5(7) . . ?
N7 C40 C39 130.3(7) . . ?
N7 C40 C35 107.5(6) . . ?
C39 C40 C35 122.2(7) . . ?
N3 C19 C18 121.4(7) . . ?
N3 C19 C20 115.6(7) . . ?
C18 C19 C20 123.0(7) . . ?
C5 C6 C7 128.2(6) . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 C7 112.4(6) . . ?
N6 C34 H34 124.9 . . ?
N6 C34 C35 110.2(6) . . ?
C35 C34 H34 124.9 . . ?
C6 C1 S1 107.7(5) . . ?
C2 C1 S1 128.5(6) . . ?
C2 C1 C6 123.7(7) . . ?
N3 C15 C16 124.1(7) . . ?
N3 C15 H15 117.9 . . ?
C16 C15 H15 117.9 . . ?
C31 C30 H30 120.7 . . ?
C31 C30 C29 118.6(7) . . ?
C29 C30 H30 120.7 . . ?
C40 C39 H39 121.6 . . ?
C38 C39 C40 116.7(7) . . ?
C38 C39 H39 121.6 . . ?
C5 C4 H4 118.7 . . ?
C3 C4 C5 122.5(7) . . ?
C3 C4 H4 118.7 . . ?
C12 C13 C14 129.3(6) . . ?
C12 C13 C8 119.3(7) . . ?
C8 C13 C14 111.4(6) . . ?
O3 C7 N1 125.3(6) . . ?
O3 C7 C6 123.2(6) . . ?
N1 C7 C6 111.6(6) . . ?
N5 C29 C28 114.2(6) . . ?
N5 C29 C30 123.5(6) . . ?
C30 C29 C28 122.3(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C40 C35 C34 104.3(6) . . ?
C36 C35 C40 120.5(7) . . ?
C36 C35 C34 135.0(7) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(7) . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.9(7) . . ?
C37 C36 H36 120.6 . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 115.9(8) . . ?
C10 C9 H9 122.0 . . ?
C13 C8 S2 107.8(5) . . ?
C9 C8 S2 129.6(6) . . ?
C9 C8 C13 122.6(7) . . ?
C1 C2 H2 121.9 . . ?
C1 C2 C3 116.3(7) . . ?
C3 C2 H2 121.9 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.7(8) . . ?
C10 C11 H11 119.7 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C41 S3 C23 90.5(6) . . ?
C25 C24 H24 127.1 . . ?
C25 C24 C23 105.9(7) . . ?
C23 C24 H24 127.1 . . ?
C24 C25 H25A 122.1 . . ?
C24 C25 H25 122.0 . . ?
C26 C25 C24 115.8(13) . . ?
C26 C25 H25A 122.1 . . ?
C41 C25 C24 116.0(9) . . ?
C41 C25 H25 122.0 . . ?
C22 C23 S3 120.5(6) . . ?
C22 C23 C24 128.0(7) . . ?
C22 C23 S4 121.9(7) . . ?
C24 C23 S3 110.8(6) . . ?
C24 C23 S4 109.8(6) . . ?
C25 C26 H26 125.6 . . ?
C25 C26 S4 108.8(16) . . ?
S4 C26 H26 125.6 . . ?
S3 C41 H41 124.0 . . ?
C25 C41 S3 112.0(11) . . ?
C25 C41 H41 124.0 . . ?
C23 S4 C26 90.1(9) . . ?

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 C18 -176.7(5) . . . . ?
Ru1 N3 C19 C20 4.3(8) . . . . ?
Ru1 N3 C15 C16 176.6(5) . . . . ?
Ru1 N6 N7 C40 -175.7(4) . . . . ?
Ru1 N6 C34 C35 175.7(4) . . . . ?
Ru1 N4 C20 C21 177.8(5) . . . . ?
Ru1 N4 C20 C19 -3.8(8) . . . . ?
Ru1 N4 C28 C27 -179.0(5) . . . . ?
Ru1 N4 C28 C29 -0.4(8) . . . . ?
Ru1 N2 C14 O6 9.6(10) . . . . ?
Ru1 N2 C14 C13 -169.7(4) . . . . ?
Ru1 N5 C33 C32 -178.5(5) . . . . ?
Ru1 N5 C29 C28 0.7(7) . . . . ?
Ru1 N5 C29 C30 -178.6(5) . . . . ?
Ru1 N1 C7 O3 7.0(10) . . . . ?
Ru1 N1 C7 C6 -173.1(4) . . . . ?
S2 N2 C14 O6 179.2(6) . . . . ?
S2 N2 C14 C13 0.0(7) . . . . ?
S1 N1 C7 O3 176.1(6) . . . . ?
S1 N1 C7 C6 -4.0(7) . . . . ?
S1 C1 C2 C3 175.0(6) . . . . ?
O6 C14 C13 C12 1.1(11) . . . . ?
O6 C14 C13 C8 179.2(6) . . . . ?
O5 S2 N2 Ru1 58.4(4) . . . . ?
O5 S2 N2 C14 -111.9(5) . . . . ?
O5 S2 C8 C13 113.4(5) . . . . ?
O5 S2 C8 C9 -65.1(8) . . . . ?
O4 S2 N2 Ru1 -72.8(4) . . . . ?
O4 S2 N2 C14 116.9(5) . . . . ?
O4 S2 C8 C13 -116.9(5) . . . . ?
O4 S2 C8 C9 64.7(8) . . . . ?
O2 S1 N1 Ru1 -70.5(4) . . . . ?
O2 S1 N1 C7 120.4(5) . . . . ?
O2 S1 C1 C6 -122.0(5) . . . . ?
O2 S1 C1 C2 60.9(8) . . . . ?
O1 S1 N1 Ru1 60.5(5) . . . . ?
O1 S1 N1 C7 -108.6(5) . . . . ?
O1 S1 C1 C6 109.7(5) . . . . ?
O1 S1 C1 C2 -67.4(8) . . . . ?
N6 N7 C40 C39 177.6(7) . . . . ?
N6 N7 C40 C35 -0.1(8) . . . . ?
N6 C34 C35 C40 0.4(8) . . . . ?
N6 C34 C35 C36 177.0(8) . . . . ?
N4 C20 C19 N3 -0.6(9) . . . . ?
N4 C20 C19 C18 -179.6(6) . . . . ?
N4 C28 C29 N5 -0.2(8) . . . . ?
N4 C28 C29 C30 179.1(6) . . . . ?
N2 S2 C8 C13 -2.0(5) . . . . ?
N2 S2 C8 C9 179.6(7) . . . . ?
N2 C14 C13 C12 -179.6(7) . . . . ?
N2 C14 C13 C8 -1.5(9) . . . . ?
N7 N6 C34 C35 -0.4(8) . . . . ?
N7 C40 C39 C38 178.5(7) . . . . ?
N7 C40 C35 C34 -0.2(8) . . . . ?
N7 C40 C35 C36 -177.4(6) . . . . ?
N1 S1 C1 C6 -5.5(6) . . . . ?
N1 S1 C1 C2 177.4(7) . . . . ?
C17 C18 C19 N3 -0.1(10) . . . . ?
C17 C18 C19 C20 178.8(7) . . . . ?
C17 C16 C15 N3 -0.6(11) . . . . ?
C32 C31 C30 C29 1.0(10) . . . . ?
C18 C17 C16 C15 2.0(10) . . . . ?
C5 C6 C1 S1 -177.6(6) . . . . ?
C5 C6 C1 C2 -0.3(11) . . . . ?
C5 C6 C7 O3 1.4(12) . . . . ?
C5 C6 C7 N1 -178.5(7) . . . . ?
C5 C4 C3 C2 4.1(13) . . . . ?
C21 C20 C19 N3 177.6(7) . . . . ?
C21 C20 C19 C18 -1.4(12) . . . . ?
C21 C22 C27 C28 0.7(10) . . . . ?
C21 C22 C23 S3 -173.7(6) . . . . ?
C21 C22 C23 C24 17.6(11) . . . . ?
C21 C22 C23 S4 -155.0(6) . . . . ?
C20 N4 C28 C27 -1.4(10) . . . . ?
C20 N4 C28 C29 177.3(6) . . . . ?
C20 C21 C22 C27 -1.9(11) . . . . ?
C20 C21 C22 C23 177.0(7) . . . . ?
C33 N5 C29 C28 -177.2(6) . . . . ?
C33 N5 C29 C30 3.5(10) . . . . ?
C33 C32 C31 C30 1.3(10) . . . . ?
C31 C32 C33 N5 -1.4(11) . . . . ?
C31 C30 C29 N5 -3.6(10) . . . . ?
C31 C30 C29 C28 177.2(6) . . . . ?
C22 C21 C20 N4 1.5(11) . . . . ?
C22 C21 C20 C19 -176.6(7) . . . . ?
C22 C27 C28 N4 0.9(11) . . . . ?
C22 C27 C28 C29 -177.5(6) . . . . ?
C22 C23 S4 C26 -170.6(8) . . . . ?
C14 C13 C12 C11 178.1(7) . . . . ?
C14 C13 C8 S2 2.2(7) . . . . ?
C14 C13 C8 C9 -179.3(7) . . . . ?
C27 C22 C23 S3 5.1(10) . . . . ?
C27 C22 C23 C24 -163.6(7) . . . . ?
C27 C22 C23 S4 23.8(10) . . . . ?
C27 C28 C29 N5 178.3(7) . . . . ?
C27 C28 C29 C30 -2.4(11) . . . . ?
C16 C17 C18 C19 -1.6(10) . . . . ?
C28 N4 C20 C21 0.1(10) . . . . ?
C28 N4 C20 C19 178.5(6) . . . . ?
C40 C39 C38 C37 2.8(11) . . . . ?
C40 C35 C36 C37 -3.8(11) . . . . ?
C19 N3 C15 C16 -1.2(10) . . . . ?
C6 C5 C4 C3 -6.0(12) . . . . ?
C6 C1 C2 C3 -1.6(12) . . . . ?
C34 N6 N7 C40 0.3(7) . . . . ?
C34 C35 C36 C37 180.0(8) . . . . ?
C1 S1 N1 Ru1 174.6(4) . . . . ?
C1 S1 N1 C7 5.5(5) . . . . ?
C1 C6 C7 O3 179.6(7) . . . . ?
C1 C6 C7 N1 -0.3(8) . . . . ?
C1 C2 C3 C4 -0.2(12) . . . . ?
C15 N3 C19 C18 1.5(10) . . . . ?
C15 N3 C19 C20 -177.5(6) . . . . ?
C39 C40 C35 C34 -178.0(6) . . . . ?
C39 C40 C35 C36 4.7(11) . . . . ?
C4 C5 C6 C1 4.0(11) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
C13 C12 C11 C10 1.7(12) . . . . ?
C7 C6 C1 S1 4.0(7) . . . . ?
C7 C6 C1 C2 -178.8(7) . . . . ?
C29 N5 C33 C32 -1.0(10) . . . . ?
C12 C13 C8 S2 -179.5(5) . . . . ?
C12 C13 C8 C9 -1.0(11) . . . . ?
C12 C11 C10 C9 -2.8(12) . . . . ?
C35 C40 C39 C38 -4.1(11) . . . . ?
C38 C37 C36 C35 2.5(11) . . . . ?
C36 C37 C38 C39 -2.2(12) . . . . ?
C8 S2 N2 Ru1 171.4(4) . . . . ?
C8 S2 N2 C14 1.1(5) . . . . ?
C8 C13 C12 C11 0.1(10) . . . . ?
C8 C9 C10 C11 1.9(12) . . . . ?
C10 C9 C8 S2 178.2(6) . . . . ?
C10 C9 C8 C13 -0.1(11) . . . . ?
C24 C25 C26 S4 33.3(14) . . . . ?
C24 C25 C41 S3 -14.6(11) . . . . ?
C24 C23 S4 C26 15.7(8) . . . . ?
C25 C24 C23 C22 -175.3(7) . . . . ?
C25 C24 C23 S3 15.1(7) . . . . ?
C25 C24 C23 S4 -2.1(7) . . . . ?
C25 C26 S4 C23 -28.3(12) . . . . ?
C23 C22 C27 C28 -178.2(7) . . . . ?
C23 S3 C41 C25 19.9(8) . . . . ?
C23 C24 C25 C26 -20.9(12) . . . . ?
C23 C24 C25 C41 -0.5(9) . . . . ?
C41 S3 C23 C22 169.6(7) . . . . ?
C41 S3 C23 C24 -19.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.027 -0.527 636.9 195.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_30octc_0m
_database_code_depnum_ccdc_archive 'CCDC 2096943'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, India
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
akpatra@iitk.ac.in
''
_chemical_name_common            ?
_chemical_name_systematic        Ru-2pytpy-sac-in
_chemical_formula_moiety         'C41 H28 N8 O6 Ru S2, 1[CH3OH]'
_chemical_formula_sum            'C41 H28 N8 O6 Ru S2'
_chemical_formula_weight         893.90
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4757(5)
_cell_length_b                   12.9156(5)
_cell_length_c                   13.4640(5)
_cell_angle_alpha                86.0730(10)
_cell_angle_beta                 78.2220(10)
_cell_angle_gamma                61.2780(10)
_cell_volume                     1861.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_preparation       'Synthesis at ambient condition'
_exptl_crystal_recrystallization_method 'Diffusion in diethyl ether'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29267
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         3.093
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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           1.0
_diffrn_source_power             0.05
_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                8003
_reflns_number_total             9250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.049
_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)+(0.0345P)²+2.8631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), C12(H12), C28(H28), C33(H33), C32(H32), C35(H35), C24(H24), C21(H21),
 C27(H27), C5(H5), C31(H31), C10(H10), C38(H38), C37(H37), C34(H34), C26(H26),
 C11(H11), C4(H4), C2(H2), C9(H9), C25(H25), C3(H3), C16(H16), C40(H40),
 C39(H39), C18(H18), C15(H15), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.03069(2) 0.23845(2) 0.71578(2) 0.01355(6) Uani 1 1 d . . . . .
S2 S 0.19343(5) 0.14626(5) 0.90007(4) 0.01564(11) Uani 1 1 d . . . . .
S1 S -0.17971(5) 0.19043(5) 0.64049(4) 0.01785(12) Uani 1 1 d . . . . .
N4 N -0.09012(17) 0.27673(16) 0.84342(14) 0.0130(3) Uani 1 1 d . . . . .
N1 N -0.10980(18) 0.27132(17) 0.63325(14) 0.0166(4) Uani 1 1 d . . . . .
O6 O 0.26236(17) 0.32170(16) 0.69412(13) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.17733(17) 0.21475(16) 0.79150(14) 0.0144(4) Uani 1 1 d . . . . .
N3 N -0.03460(18) 0.42081(17) 0.73075(15) 0.0182(4) Uani 1 1 d . . . . .
O2 O -0.25379(16) 0.20064(15) 0.73998(13) 0.0210(3) Uani 1 1 d . . . . .
N5 N 0.05204(17) 0.07185(16) 0.75344(14) 0.0147(4) Uani 1 1 d . . . . .
O4 O 0.08245(15) 0.20470(16) 0.97654(13) 0.0229(4) Uani 1 1 d . . . . .
O5 O 0.24175(16) 0.02111(15) 0.88479(13) 0.0215(4) Uani 1 1 d . . . . .
O3 O -0.10194(18) 0.42241(18) 0.53486(14) 0.0297(4) Uani 1 1 d . . . . .
C14 C 0.2528(2) 0.2662(2) 0.77116(17) 0.0175(4) Uani 1 1 d . . . . .
O1 O -0.09433(16) 0.07204(15) 0.60129(14) 0.0245(4) Uani 1 1 d . . . . .
C41 C 0.3292(2) 0.1313(2) 0.45798(18) 0.0193(5) Uani 1 1 d . . . . .
C30 C -0.0278(2) 0.07329(19) 0.83960(16) 0.0141(4) Uani 1 1 d . . . . .
N8 N -0.45637(19) 0.48351(18) 1.11941(15) 0.0205(4) Uani 1 1 d . . . . .
N6 N 0.15301(18) 0.18411(17) 0.57292(14) 0.0176(4) Uani 1 1 d . . . . .
C23 C -0.3842(2) 0.3667(2) 1.09964(16) 0.0154(4) Uani 1 1 d . . . . .
N7 N 0.26247(19) 0.18719(18) 0.54939(15) 0.0200(4) Uani 1 1 d . . . . .
H7 H 0.287032 0.220714 0.587963 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4187(2) 0.2796(2) 0.85014(19) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.433377 0.328100 0.798810 0.026 Uiso 1 1 calc R U . . .
C7 C -0.1434(2) 0.3543(2) 0.55914(18) 0.0203(5) Uani 1 1 d . . . . .
C13 C 0.3305(2) 0.2438(2) 0.84917(17) 0.0169(4) Uani 1 1 d . . . . .
C28 C -0.2036(2) 0.21588(19) 0.97560(16) 0.0148(4) Uani 1 1 d . . . . .
H28 H -0.217784 0.154739 1.008227 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3090(2) 0.17506(19) 0.92554(17) 0.0159(4) Uani 1 1 d . . . . .
C33 C 0.1348(2) -0.1377(2) 0.73749(18) 0.0209(5) Uani 1 1 d . . . . .
H33 H 0.192173 -0.209908 0.700796 0.025 Uiso 1 1 calc R U . . .
C32 C 0.0530(2) -0.1363(2) 0.82471(18) 0.0204(5) Uani 1 1 d . . . . .
H32 H 0.052848 -0.207151 0.848520 0.025 Uiso 1 1 calc R U . . .
C35 C 0.1479(2) 0.1272(2) 0.49696(17) 0.0185(5) Uani 1 1 d . . . . .
H35 H 0.081180 0.112124 0.494219 0.022 Uiso 1 1 calc R U . . .
C24 C -0.4124(2) 0.2842(2) 1.15283(17) 0.0178(4) Uani 1 1 d . . . . .
H24 H -0.357814 0.202010 1.139964 0.021 Uiso 1 1 calc R U . . .
C1 C -0.2749(2) 0.2699(2) 0.55271(18) 0.0205(5) Uani 1 1 d . . . . .
C29 C -0.1110(2) 0.19000(19) 0.89034(16) 0.0140(4) Uani 1 1 d . . . . .
C36 C 0.2568(2) 0.0923(2) 0.42060(17) 0.0185(5) Uani 1 1 d . . . . .
C21 C -0.2506(2) 0.4196(2) 0.96517(18) 0.0198(5) Uani 1 1 d . . . . .
H21 H -0.297332 0.499094 0.990528 0.024 Uiso 1 1 calc R U . . .
C27 C -0.5594(2) 0.5194(2) 1.19141(19) 0.0244(5) Uani 1 1 d . . . . .
H27 H -0.609767 0.601760 1.206583 0.029 Uiso 1 1 calc R U . . .
C5 C -0.2984(2) 0.4261(2) 0.43700(19) 0.0247(5) Uani 1 1 d . . . . .
H5 H -0.275461 0.483406 0.407860 0.030 Uiso 1 1 calc R U . . .
C19 C -0.1214(2) 0.4703(2) 0.8176(2) 0.0242(5) Uani 1 1 d . . . . .
C31 C -0.0289(2) -0.0292(2) 0.87683(18) 0.0181(4) Uani 1 1 d . . . . .
H31 H -0.085104 -0.026135 0.937383 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4632(2) 0.1720(2) 1.0039(2) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.510380 0.147258 1.056252 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4186(2) 0.0104(2) 0.27401(19) 0.0260(5) Uani 1 1 d . . . . .
H38 H 0.450607 -0.029561 0.209500 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3020(2) 0.0315(2) 0.32540(19) 0.0228(5) Uani 1 1 d . . . . .
H37 H 0.253908 0.006018 0.297820 0.027 Uiso 1 1 calc R U . . .
C22 C -0.2766(2) 0.3324(2) 1.01379(17) 0.0157(4) Uani 1 1 d . . . . .
C34 C 0.1320(2) -0.0327(2) 0.70441(17) 0.0185(5) Uani 1 1 d . . . . .
H34 H 0.188696 -0.034481 0.644692 0.022 Uiso 1 1 calc R U . . .
C26 C -0.5968(2) 0.4432(2) 1.24500(19) 0.0245(5) Uani 1 1 d . . . . .
H26 H -0.672123 0.472490 1.294111 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4849(2) 0.2426(2) 0.9281(2) 0.0249(5) Uani 1 1 d . . . . .
H11 H 0.546157 0.265753 0.930020 0.030 Uiso 1 1 calc R U . . .
C6 C -0.2414(2) 0.3537(2) 0.51235(18) 0.0212(5) Uani 1 1 d . . . . .
C4 C -0.3898(3) 0.4118(2) 0.4059(2) 0.0278(6) Uani 1 1 d . . . . .
H4 H -0.429570 0.459654 0.354069 0.033 Uiso 1 1 calc R U . . .
C2 C -0.3672(2) 0.2548(2) 0.5236(2) 0.0253(5) Uani 1 1 d . . . . .
H2 H -0.389600 0.197139 0.552788 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3736(2) 0.1372(2) 1.00401(18) 0.0201(5) Uani 1 1 d . . . . .
H9 H 0.357592 0.089616 1.055617 0.024 Uiso 1 1 calc R U . . .
C25 C -0.5218(2) 0.3238(2) 1.22522(18) 0.0221(5) Uani 1 1 d . . . . .
H25 H -0.544617 0.268990 1.260728 0.027 Uiso 1 1 calc R U . . .
C3 C -0.4248(3) 0.3285(2) 0.4494(2) 0.0284(6) Uani 1 1 d . . . . .
H3 H -0.489303 0.322143 0.427666 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0520(3) 0.6112(3) 0.6907(3) 0.0425(8) Uani 1 1 d . . . . .
H16 H -0.027163 0.658806 0.645274 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1566(2) 0.3891(2) 0.87999(18) 0.0180(5) Uani 1 1 d . . . . .
C40 C 0.4490(2) 0.1071(2) 0.40598(19) 0.0252(5) Uani 1 1 d . . . . .
H40 H 0.498252 0.131582 0.432983 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4915(2) 0.0464(2) 0.3142(2) 0.0276(6) Uani 1 1 d . . . . .
H39 H 0.572135 0.028281 0.277019 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1734(3) 0.5891(2) 0.8427(3) 0.0477(10) Uani 1 1 d . . . . .
H18 H -0.233074 0.621595 0.903748 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0016(2) 0.4915(2) 0.6689(2) 0.0237(5) Uani 1 1 d . . . . .
H15 H 0.058382 0.458138 0.608224 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1380(4) 0.6600(3) 0.7784(3) 0.0619(13) Uani 1 1 d . . . . .
H17 H -0.172839 0.741723 0.794801 0.074 Uiso 1 1 calc R U . . .


_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 N4 1.9525(18) . ?
Ru1 N1 2.1219(19) . ?
Ru1 N2 2.1587(19) . ?
Ru1 N3 2.099(2) . ?
Ru1 N5 2.0767(19) . ?
Ru1 N6 2.1162(19) . ?
S2 N2 1.6527(19) . ?
S2 O4 1.4377(17) . ?
S2 O5 1.4411(18) . ?
S2 C8 1.752(2) . ?
S1 N1 1.640(2) . ?
S1 O2 1.4379(17) . ?
S1 O1 1.4377(18) . ?
S1 C1 1.759(2) . ?
N4 C29 1.356(3) . ?
N4 C20 1.346(3) . ?
N1 C7 1.383(3) . ?
O6 C14 1.239(3) . ?
N2 C14 1.369(3) . ?
N3 C19 1.367(3) . ?
N3 C15 1.346(3) . ?
N5 C30 1.361(3) . ?
N5 C34 1.346(3) . ?
O3 C7 1.215(3) . ?
C14 C13 1.493(3) . ?
C41 N7 1.362(3) . ?
C41 C36 1.407(3) . ?
C41 C40 1.406(3) . ?
C30 C29 1.471(3) . ?
C30 C31 1.388(3) . ?
N8 C23 1.345(3) . ?
N8 C27 1.337(3) . ?
N6 N7 1.357(3) . ?
N6 C35 1.328(3) . ?
C23 C24 1.387(3) . ?
C23 C22 1.483(3) . ?
N7 H7 0.8800 . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C11 1.385(4) . ?
C7 C6 1.489(3) . ?
C13 C8 1.381(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C28 C22 1.398(3) . ?
C8 C9 1.379(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(3) . ?
C33 C34 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.417(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C1 C6 1.379(3) . ?
C1 C2 1.389(4) . ?
C36 C37 1.413(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(3) . ?
C21 C20 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C5 C4 1.384(4) . ?
C19 C20 1.473(3) . ?
C19 C18 1.383(4) . ?
C31 H31 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C9 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(4) . ?
C38 C39 1.406(4) . ?
C37 H37 0.9500 . ?
C34 H34 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.376(4) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.387(4) . ?
C16 C17 1.370(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.374(4) . ?
C39 H39 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.382(4) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?

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
N4 Ru1 N1 90.59(7) . . ?
N4 Ru1 N2 92.36(7) . . ?
N4 Ru1 N3 79.09(7) . . ?
N4 Ru1 N5 79.64(7) . . ?
N4 Ru1 N6 173.14(8) . . ?
N1 Ru1 N2 175.26(7) . . ?
N3 Ru1 N1 90.09(8) . . ?
N3 Ru1 N2 86.83(7) . . ?
N3 Ru1 N6 105.93(7) . . ?
N5 Ru1 N1 91.82(7) . . ?
N5 Ru1 N2 92.36(7) . . ?
N5 Ru1 N3 158.66(7) . . ?
N5 Ru1 N6 95.41(7) . . ?
N6 Ru1 N1 84.80(7) . . ?
N6 Ru1 N2 92.58(7) . . ?
N2 S2 C8 96.85(10) . . ?
O4 S2 N2 111.29(10) . . ?
O4 S2 O5 116.12(11) . . ?
O4 S2 C8 109.41(11) . . ?
O5 S2 N2 111.16(10) . . ?
O5 S2 C8 110.31(10) . . ?
N1 S1 C1 95.81(11) . . ?
O2 S1 N1 111.29(10) . . ?
O2 S1 C1 110.84(11) . . ?
O1 S1 N1 111.55(10) . . ?
O1 S1 O2 115.83(11) . . ?
O1 S1 C1 109.75(11) . . ?
C29 N4 Ru1 118.86(14) . . ?
C20 N4 Ru1 119.91(15) . . ?
C20 N4 C29 121.10(19) . . ?
S1 N1 Ru1 123.57(11) . . ?
C7 N1 Ru1 124.24(16) . . ?
C7 N1 S1 111.82(16) . . ?
S2 N2 Ru1 120.61(10) . . ?
C14 N2 Ru1 128.30(15) . . ?
C14 N2 S2 110.22(15) . . ?
C19 N3 Ru1 112.68(15) . . ?
C15 N3 Ru1 129.28(17) . . ?
C15 N3 C19 118.0(2) . . ?
C30 N5 Ru1 113.01(14) . . ?
C34 N5 Ru1 128.75(16) . . ?
C34 N5 C30 118.23(19) . . ?
O6 C14 N2 124.8(2) . . ?
O6 C14 C13 121.7(2) . . ?
N2 C14 C13 113.42(19) . . ?
N7 C41 C36 106.7(2) . . ?
N7 C41 C40 130.9(2) . . ?
C40 C41 C36 122.3(2) . . ?
N5 C30 C29 115.41(19) . . ?
N5 C30 C31 121.8(2) . . ?
C31 C30 C29 122.8(2) . . ?
C27 N8 C23 117.9(2) . . ?
N7 N6 Ru1 124.09(15) . . ?
C35 N6 Ru1 127.76(16) . . ?
C35 N6 N7 107.54(19) . . ?
N8 C23 C24 122.1(2) . . ?
N8 C23 C22 115.6(2) . . ?
C24 C23 C22 122.3(2) . . ?
C41 N7 H7 124.6 . . ?
N6 N7 C41 110.8(2) . . ?
N6 N7 H7 124.6 . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C11 C12 C13 118.1(2) . . ?
N1 C7 C6 111.7(2) . . ?
O3 C7 N1 125.7(2) . . ?
O3 C7 C6 122.6(2) . . ?
C12 C13 C14 128.2(2) . . ?
C8 C13 C14 111.7(2) . . ?
C8 C13 C12 120.0(2) . . ?
C29 C28 H28 120.1 . . ?
C29 C28 C22 119.8(2) . . ?
C22 C28 H28 120.1 . . ?
C13 C8 S2 107.72(17) . . ?
C9 C8 S2 129.25(19) . . ?
C9 C8 C13 123.0(2) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(2) . . ?
C34 C33 H33 120.4 . . ?
C33 C32 H32 120.6 . . ?
C33 C32 C31 118.8(2) . . ?
C31 C32 H32 120.6 . . ?
N6 C35 H35 125.0 . . ?
N6 C35 C36 110.0(2) . . ?
C36 C35 H35 125.0 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C6 C1 S1 108.01(19) . . ?
C6 C1 C2 123.1(2) . . ?
C2 C1 S1 128.9(2) . . ?
N4 C29 C30 112.86(18) . . ?
N4 C29 C28 120.5(2) . . ?
C28 C29 C30 126.7(2) . . ?
C41 C36 C35 104.9(2) . . ?
C41 C36 C37 119.7(2) . . ?
C37 C36 C35 135.3(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(2) . . ?
N8 C27 H27 118.2 . . ?
N8 C27 C26 123.6(2) . . ?
C26 C27 H27 118.2 . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C4 C5 C6 117.8(2) . . ?
N3 C19 C20 115.3(2) . . ?
N3 C19 C18 121.6(2) . . ?
C18 C19 C20 123.1(2) . . ?
C30 C31 C32 119.4(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(2) . . ?
C39 C38 H38 119.0 . . ?
C36 C37 H37 121.3 . . ?
C38 C37 C36 117.4(2) . . ?
C38 C37 H37 121.3 . . ?
C28 C22 C23 121.9(2) . . ?
C28 C22 C21 118.4(2) . . ?
C21 C22 C23 119.6(2) . . ?
N5 C34 C33 122.7(2) . . ?
N5 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C27 C26 H26 120.9 . . ?
C25 C26 C27 118.2(2) . . ?
C25 C26 H26 120.9 . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C1 C6 C7 112.3(2) . . ?
C1 C6 C5 120.2(2) . . ?
C5 C6 C7 127.5(2) . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(2) . . ?
C3 C4 H4 119.4 . . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.3(2) . . ?
C3 C2 H2 121.8 . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.3(3) . . ?
N4 C20 C21 120.6(2) . . ?
N4 C20 C19 112.9(2) . . ?
C21 C20 C19 126.4(2) . . ?
C41 C40 H40 121.6 . . ?
C39 C40 C41 116.8(3) . . ?
C39 C40 H40 121.6 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.7(2) . . ?
C40 C39 H39 119.1 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
N3 C15 C16 122.4(2) . . ?
N3 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?

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 N4 C29 C30 5.0(2) . . . . ?
Ru1 N4 C29 C28 -174.07(16) . . . . ?
Ru1 N4 C20 C21 173.94(18) . . . . ?
Ru1 N4 C20 C19 -3.3(3) . . . . ?
Ru1 N1 C7 O3 -3.6(3) . . . . ?
Ru1 N1 C7 C6 177.88(14) . . . . ?
Ru1 N2 C14 O6 -12.2(3) . . . . ?
Ru1 N2 C14 C13 170.95(14) . . . . ?
Ru1 N3 C19 C20 -3.0(3) . . . . ?
Ru1 N3 C19 C18 178.3(3) . . . . ?
Ru1 N3 C15 C16 -178.6(2) . . . . ?
Ru1 N5 C30 C29 -1.3(2) . . . . ?
Ru1 N5 C30 C31 179.39(18) . . . . ?
Ru1 N5 C34 C33 -178.96(18) . . . . ?
Ru1 N6 N7 C41 171.19(15) . . . . ?
Ru1 N6 C35 C36 -171.60(15) . . . . ?
S2 N2 C14 O6 178.6(2) . . . . ?
S2 N2 C14 C13 1.7(2) . . . . ?
S2 C8 C9 C10 178.56(18) . . . . ?
S1 N1 C7 O3 -176.9(2) . . . . ?
S1 N1 C7 C6 4.6(2) . . . . ?
S1 C1 C6 C7 -3.2(2) . . . . ?
S1 C1 C6 C5 177.17(19) . . . . ?
S1 C1 C2 C3 -177.8(2) . . . . ?
N1 S1 C1 C6 5.16(18) . . . . ?
N1 S1 C1 C2 -176.1(2) . . . . ?
N1 C7 C6 C1 -0.7(3) . . . . ?
N1 C7 C6 C5 178.9(2) . . . . ?
O6 C14 C13 C12 0.9(4) . . . . ?
O6 C14 C13 C8 -176.8(2) . . . . ?
N2 S2 C8 C13 2.54(17) . . . . ?
N2 S2 C8 C9 -175.9(2) . . . . ?
N2 C14 C13 C12 177.9(2) . . . . ?
N2 C14 C13 C8 0.2(3) . . . . ?
N3 C19 C20 N4 4.1(3) . . . . ?
N3 C19 C20 C21 -173.0(2) . . . . ?
N3 C19 C18 C17 0.6(6) . . . . ?
O2 S1 N1 Ru1 65.95(15) . . . . ?
O2 S1 N1 C7 -120.74(17) . . . . ?
O2 S1 C1 C6 120.57(17) . . . . ?
O2 S1 C1 C2 -60.7(3) . . . . ?
N5 C30 C29 N4 -2.2(3) . . . . ?
N5 C30 C29 C28 176.8(2) . . . . ?
N5 C30 C31 C32 -0.4(4) . . . . ?
O4 S2 N2 Ru1 -58.69(14) . . . . ?
O4 S2 N2 C14 111.48(17) . . . . ?
O4 S2 C8 C13 -112.93(17) . . . . ?
O4 S2 C8 C9 68.6(2) . . . . ?
O5 S2 N2 Ru1 72.43(13) . . . . ?
O5 S2 N2 C14 -117.40(16) . . . . ?
O5 S2 C8 C13 118.15(16) . . . . ?
O5 S2 C8 C9 -60.3(2) . . . . ?
O3 C7 C6 C1 -179.3(2) . . . . ?
O3 C7 C6 C5 0.3(4) . . . . ?
C14 C13 C8 S2 -1.9(2) . . . . ?
C14 C13 C8 C9 176.7(2) . . . . ?
O1 S1 N1 Ru1 -65.09(15) . . . . ?
O1 S1 N1 C7 108.23(17) . . . . ?
O1 S1 C1 C6 -110.24(18) . . . . ?
O1 S1 C1 C2 68.5(3) . . . . ?
C41 C36 C37 C38 1.6(3) . . . . ?
C41 C40 C39 C38 0.2(4) . . . . ?
C30 N5 C34 C33 0.8(3) . . . . ?
N8 C23 C24 C25 3.3(4) . . . . ?
N8 C23 C22 C28 -171.1(2) . . . . ?
N8 C23 C22 C21 5.2(3) . . . . ?
N8 C27 C26 C25 2.0(4) . . . . ?
N6 C35 C36 C41 1.0(3) . . . . ?
N6 C35 C36 C37 -179.8(3) . . . . ?
C23 N8 C27 C26 -1.3(4) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
N7 C41 C36 C35 -1.2(3) . . . . ?
N7 C41 C36 C37 179.5(2) . . . . ?
N7 C41 C40 C39 178.9(2) . . . . ?
N7 N6 C35 C36 -0.4(3) . . . . ?
C12 C13 C8 S2 -179.76(18) . . . . ?
C12 C13 C8 C9 -1.2(4) . . . . ?
C13 C12 C11 C10 -0.4(4) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C8 S2 N2 Ru1 -172.65(11) . . . . ?
C8 S2 N2 C14 -2.48(17) . . . . ?
C33 C32 C31 C30 0.9(4) . . . . ?
C32 C33 C34 N5 -0.3(4) . . . . ?
C35 N6 N7 C41 -0.4(3) . . . . ?
C35 C36 C37 C38 -177.5(3) . . . . ?
C24 C23 C22 C28 5.8(3) . . . . ?
C24 C23 C22 C21 -177.9(2) . . . . ?
C1 S1 N1 Ru1 -179.01(12) . . . . ?
C1 S1 N1 C7 -5.69(18) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C29 N4 C20 C21 -1.8(3) . . . . ?
C29 N4 C20 C19 -179.1(2) . . . . ?
C29 C30 C31 C32 -179.7(2) . . . . ?
C29 C28 C22 C23 174.6(2) . . . . ?
C29 C28 C22 C21 -1.7(3) . . . . ?
C36 C41 N7 N6 1.0(3) . . . . ?
C36 C41 C40 C39 2.2(4) . . . . ?
C27 N8 C23 C24 -1.5(4) . . . . ?
C27 N8 C23 C22 175.4(2) . . . . ?
C27 C26 C25 C24 -0.1(4) . . . . ?
C5 C4 C3 C2 -1.6(4) . . . . ?
C19 N3 C15 C16 0.3(4) . . . . ?
C19 C18 C17 C16 0.1(7) . . . . ?
C31 C30 C29 N4 177.2(2) . . . . ?
C31 C30 C29 C28 -3.9(4) . . . . ?
C37 C38 C39 C40 -1.6(4) . . . . ?
C22 C23 C24 C25 -173.4(2) . . . . ?
C22 C28 C29 N4 0.1(3) . . . . ?
C22 C28 C29 C30 -178.8(2) . . . . ?
C22 C21 C20 N4 0.1(4) . . . . ?
C22 C21 C20 C19 177.0(2) . . . . ?
C34 N5 C30 C29 178.9(2) . . . . ?
C34 N5 C30 C31 -0.4(3) . . . . ?
C34 C33 C32 C31 -0.5(4) . . . . ?
C11 C12 C13 C14 -176.4(2) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
C4 C5 C6 C7 -178.7(2) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C20 N4 C29 C30 -179.2(2) . . . . ?
C20 N4 C29 C28 1.7(3) . . . . ?
C20 C21 C22 C23 -174.8(2) . . . . ?
C20 C21 C22 C28 1.6(4) . . . . ?
C20 C19 C18 C17 -178.0(4) . . . . ?
C40 C41 N7 N6 -176.1(2) . . . . ?
C40 C41 C36 C35 176.2(2) . . . . ?
C40 C41 C36 C37 -3.1(4) . . . . ?
C39 C38 C37 C36 0.7(4) . . . . ?
C18 C19 C20 N4 -177.2(3) . . . . ?
C18 C19 C20 C21 5.7(5) . . . . ?
C15 N3 C19 C20 177.9(2) . . . . ?
C15 N3 C19 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C17 C16 C15 N3 0.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 38 electrons were 
found in a volume of 93Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Formula Unitwhich account for 36 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 92.9 37.5 '2 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_completion    2017-10-30
_olex2_date_sample_data_collection 2017-10-30
_olex2_date_sample_submission    2017-10-30
_olex2_exptl_crystal_mounting_method 'Glass fiber'
_olex2_submission_original_sample_id Ru-2pytpy-sac-in
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9octe_0m
_database_code_depnum_ccdc_archive 'CCDC 2096940'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-09-25
_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        Ru-ttpy-sac-pz
_chemical_formula_moiety         'C36 H24 N7 O6 Ru S3'
_chemical_formula_sum            'C36 H24 N7 O6 Ru S3'
_chemical_formula_weight         847.87
_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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.9146(5)
_cell_length_b                   16.9265(7)
_cell_length_c                   32.3157(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6517.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_preparation       'Ambient condition'
_exptl_crystal_recrystallization_method 'Diffusion in diethyl ether'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            100979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.819
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4659
_reflns_number_total             5764
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.093
_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)+(0.0271P)²+23.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23)
3. Others
 Fixed Sof: S3(0.5) S4(0.5) C27(0.5) H27(0.5) C24(0.5) H24(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C3(H3), C32(H32), C16(H16), C21(H21), C36(H36), C17(H17), C35(H35),
 C2(H2), C34(H34), C18(H18), C4(H4), C33(H33), C9(H9), C30(H30), C31(H31),
 C12(H12), C5(H5), C10(H10), C15(H15), C11(H11), C27(H27), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_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 0.57403(2) 0.57811(2) 0.64272(2) 0.01374(9) Uani 1 1 d . . . . .
S2 S 0.74604(8) 0.50198(6) 0.57118(3) 0.0177(2) Uani 1 1 d . . . . .
S1 S 0.40345(9) 0.72181(6) 0.66939(3) 0.0239(2) Uani 1 1 d . . . . .
O5 O 0.7329(2) 0.56855(16) 0.54411(8) 0.0228(6) Uani 1 1 d . . . . .
O4 O 0.6790(2) 0.43370(16) 0.56109(9) 0.0232(6) Uani 1 1 d . . . . .
O6 O 0.8495(2) 0.54125(18) 0.67678(8) 0.0269(7) Uani 1 1 d . . . . .
O3 O 0.3003(2) 0.51587(16) 0.66625(10) 0.0280(7) Uani 1 1 d . . . . .
N6 N 0.5801(3) 0.51015(18) 0.69826(9) 0.0169(7) Uani 1 1 d . . . . .
O2 O 0.4263(3) 0.76234(18) 0.63174(10) 0.0359(8) Uani 1 1 d . . . . .
N4 N 0.5632(3) 0.64098(18) 0.59275(10) 0.0154(7) Uani 1 1 d . . . . .
O1 O 0.4620(3) 0.74860(19) 0.70571(10) 0.0372(8) Uani 1 1 d . . . . .
N5 N 0.6650(3) 0.67779(18) 0.66034(10) 0.0163(7) Uani 1 1 d . . . . .
N3 N 0.4826(3) 0.50225(18) 0.60566(9) 0.0157(7) Uani 1 1 d . . . . .
N7 N 0.6739(3) 0.4995(2) 0.72139(10) 0.0245(8) Uani 1 1 d . . . . .
N1 N 0.4175(3) 0.62559(18) 0.66352(10) 0.0167(7) Uani 1 1 d . . . . .
N2 N 0.7318(3) 0.52756(18) 0.62066(9) 0.0139(7) Uani 1 1 d . . . . .
C22 C 0.5514(3) 0.7280(2) 0.52062(12) 0.0190(8) Uani 1 1 d . . . . .
C37 C 0.6195(3) 0.7520(2) 0.55338(11) 0.0178(8) Uani 1 1 d . . . . .
H37 H 0.663654 0.798444 0.550886 0.021 Uiso 1 1 calc R U . . .
C23 C 0.5499(4) 0.7717(3) 0.48171(13) 0.0309(6) Uani 1 1 d . . . . .
C3 C 0.0765(4) 0.7642(3) 0.69786(14) 0.0293(10) Uani 1 1 d . . . . .
H3 H 0.024388 0.805262 0.703505 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7691(3) 0.7651(2) 0.70407(12) 0.0206(9) Uani 1 1 d . . . . .
H32 H 0.797301 0.777166 0.730835 0.025 Uiso 1 1 calc R U . . .
C6 C 0.2245(3) 0.6436(2) 0.68119(12) 0.0222(9) Uani 1 1 d . . . . .
C16 C 0.3948(3) 0.3823(2) 0.58474(12) 0.0192(9) Uani 1 1 d . . . . .
H16 H 0.377305 0.328723 0.590713 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4872(3) 0.6591(2) 0.52542(12) 0.0178(8) Uani 1 1 d . . . . .
H21 H 0.437805 0.642463 0.504059 0.021 Uiso 1 1 calc R U . . .
C28 C 0.6228(3) 0.7084(2) 0.58937(12) 0.0168(8) Uani 1 1 d . . . . .
C36 C 0.6514(4) 0.4533(3) 0.75447(13) 0.0306(11) Uani 1 1 d . . . . .
H36 H 0.703690 0.437135 0.774983 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3607(3) 0.4161(2) 0.54803(12) 0.0198(8) Uani 1 1 d . . . . .
H17 H 0.318452 0.386318 0.528587 0.024 Uiso 1 1 calc R U . . .
C1 C 0.2589(4) 0.7208(2) 0.67995(12) 0.0226(9) Uani 1 1 d . . . . .
C19 C 0.4508(3) 0.5362(2) 0.56883(11) 0.0156(8) Uani 1 1 d . . . . .
C35 C 0.5400(4) 0.4339(2) 0.75322(13) 0.0283(10) Uani 1 1 d . . . . .
H35 H 0.499489 0.402220 0.772358 0.034 Uiso 1 1 calc R U . . .
C2 C 0.1869(4) 0.7832(3) 0.68721(13) 0.0275(10) Uani 1 1 d . . . . .
H2 H 0.211266 0.836492 0.685079 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4993(3) 0.4704(2) 0.71797(12) 0.0212(9) Uani 1 1 d . . . . .
H34 H 0.423512 0.467614 0.708939 0.025 Uiso 1 1 calc R U . . .
C29 C 0.6819(3) 0.7290(2) 0.62808(12) 0.0161(8) Uani 1 1 d . . . . .
C18 C 0.3886(3) 0.4940(2) 0.53976(12) 0.0192(8) Uani 1 1 d . . . . .
H18 H 0.365695 0.518306 0.514636 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0423(4) 0.6862(3) 0.70029(14) 0.0282(10) Uani 1 1 d . . . . .
H4 H -0.032969 0.674658 0.707897 0.034 Uiso 1 1 calc R U . . .
C33 C 0.7079(3) 0.6972(2) 0.69731(12) 0.0179(8) Uani 1 1 d . . . . .
H33 H 0.695533 0.662506 0.719953 0.022 Uiso 1 1 calc R U . . .
C9 C 0.9580(4) 0.4470(2) 0.54359(13) 0.0233(9) Uani 1 1 d . . . . .
H9 H 0.932841 0.441418 0.515843 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9214(3) 0.4851(2) 0.61462(12) 0.0202(9) Uani 1 1 d . . . . .
C30 C 0.7449(3) 0.7974(2) 0.63267(12) 0.0198(9) Uani 1 1 d . . . . .
H30 H 0.757648 0.831273 0.609713 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8318(3) 0.5207(2) 0.64050(12) 0.0205(9) Uani 1 1 d . . . . .
C20 C 0.4965(3) 0.6156(2) 0.56145(11) 0.0163(8) Uani 1 1 d . . . . .
C31 C 0.7886(3) 0.8156(2) 0.67102(13) 0.0224(9) Uani 1 1 d . . . . .
H31 H 0.831823 0.862199 0.674765 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8874(3) 0.4747(2) 0.57437(12) 0.0195(8) Uani 1 1 d . . . . .
C12 C 1.0294(4) 0.4637(2) 0.62612(13) 0.0252(9) Uani 1 1 d . . . . .
H12 H 1.053702 0.468429 0.654006 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3173(3) 0.5875(2) 0.66992(12) 0.0215(9) Uani 1 1 d . . . . .
C5 C 0.1151(4) 0.6249(3) 0.69188(13) 0.0272(10) Uani 1 1 d . . . . .
H5 H 0.090996 0.571521 0.693377 0.033 Uiso 1 1 calc R U . . .
C10 C 1.0661(4) 0.4279(3) 0.55486(14) 0.0283(10) Uani 1 1 d . . . . .
H10 H 1.117500 0.409578 0.534547 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4543(3) 0.4271(2) 0.61257(12) 0.0178(8) Uani 1 1 d . . . . .
H15 H 0.476363 0.403407 0.637955 0.021 Uiso 1 1 calc R U . . .
C11 C 1.1005(4) 0.4353(3) 0.59579(14) 0.0299(10) Uani 1 1 d . . . . .
H11 H 1.174742 0.420396 0.603100 0.036 Uiso 1 1 calc R U . . .
S3 S 0.6693(2) 0.8172(3) 0.46348(13) 0.0262(7) Uani 0.5 1 d . . P A 1
S4 S 0.4333(3) 0.7734(2) 0.45018(11) 0.0321(8) Uani 0.5 1 d . . P A 2
C26 C 0.6041(4) 0.8470(3) 0.42166(14) 0.0309(6) Uani 1 1 d . . . . .
C25 C 0.4966(4) 0.8268(3) 0.41614(14) 0.0309(6) Uani 1 1 d . . . . .
C27 C 0.6388(14) 0.8142(11) 0.4634(6) 0.0309(6) Uani 0.5 1 d . . P A 2
H27 H 0.710648 0.821290 0.475602 0.037 Uiso 0.5 1 calc R U P A 2
C24 C 0.4623(14) 0.7826(10) 0.4553(5) 0.0309(6) Uani 0.5 1 d . . P A 1
H24 H 0.388108 0.764720 0.460674 0.037 Uiso 0.5 1 calc R U P A 1
H26 H 0.657(5) 0.875(4) 0.4029(19) 0.08(2) Uiso 1 1 d . . . . .
H25 H 0.455(4) 0.839(3) 0.3917(16) 0.048(15) Uiso 1 1 d . . . . .


_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 N6 2.133(3) . ?
Ru1 N4 1.938(3) . ?
Ru1 N5 2.085(3) . ?
Ru1 N3 2.066(3) . ?
Ru1 N1 2.139(3) . ?
Ru1 N2 2.185(3) . ?
S2 O5 1.435(3) . ?
S2 O4 1.442(3) . ?
S2 N2 1.665(3) . ?
S2 C8 1.749(4) . ?
S1 O2 1.423(3) . ?
S1 O1 1.439(3) . ?
S1 N1 1.648(3) . ?
S1 C1 1.756(4) . ?
O6 C14 1.241(5) . ?
O3 C7 1.236(5) . ?
N6 N7 1.357(4) . ?
N6 C34 1.336(5) . ?
N4 C28 1.349(5) . ?
N4 C20 1.356(5) . ?
N5 C29 1.371(5) . ?
N5 C33 1.340(5) . ?
N3 C19 1.375(5) . ?
N3 C15 1.336(5) . ?
N7 C36 1.352(5) . ?
N1 C7 1.372(5) . ?
N2 C14 1.359(5) . ?
C22 C37 1.394(6) . ?
C22 C23 1.458(5) . ?
C22 C21 1.403(5) . ?
C37 H37 0.9500 . ?
C37 C28 1.377(5) . ?
C23 S3 1.723(6) . ?
C23 S4 1.722(5) . ?
C23 C27 1.411(18) . ?
C23 C24 1.360(16) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(6) . ?
C3 C4 1.383(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(6) . ?
C32 C31 1.387(6) . ?
C6 C1 1.370(6) . ?
C6 C7 1.502(6) . ?
C6 C5 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C16 C15 1.373(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.382(5) . ?
C28 C29 1.477(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.368(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C1 C2 1.380(6) . ?
C19 C18 1.393(5) . ?
C19 C20 1.470(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(6) . ?
C2 H2 0.9500 . ?
C34 H34 0.9500 . ?
C29 C30 1.388(5) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C33 H33 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(6) . ?
C9 C10 1.377(6) . ?
C13 C14 1.484(6) . ?
C13 C8 1.374(6) . ?
C13 C12 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(6) . ?
C31 H31 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(6) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
S3 C26 1.638(6) . ?
S4 C25 1.611(6) . ?
C26 C25 1.338(7) . ?
C26 C27 1.52(2) . ?
C26 H26 1.00(6) . ?
C25 C24 1.527(19) . ?
C25 H25 0.95(5) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?

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
N6 Ru1 N1 88.16(12) . . ?
N6 Ru1 N2 91.96(11) . . ?
N4 Ru1 N6 177.98(13) . . ?
N4 Ru1 N5 79.51(12) . . ?
N4 Ru1 N3 79.81(12) . . ?
N4 Ru1 N1 89.84(12) . . ?
N4 Ru1 N2 90.03(12) . . ?
N5 Ru1 N6 100.90(12) . . ?
N5 Ru1 N1 93.63(12) . . ?
N5 Ru1 N2 87.64(12) . . ?
N3 Ru1 N6 99.81(12) . . ?
N3 Ru1 N5 159.29(12) . . ?
N3 Ru1 N1 87.49(12) . . ?
N3 Ru1 N2 91.19(11) . . ?
N1 Ru1 N2 178.68(12) . . ?
O5 S2 O4 115.53(17) . . ?
O5 S2 N2 111.72(16) . . ?
O5 S2 C8 110.34(18) . . ?
O4 S2 N2 111.66(16) . . ?
O4 S2 C8 109.59(18) . . ?
N2 S2 C8 96.34(17) . . ?
O2 S1 O1 116.9(2) . . ?
O2 S1 N1 111.00(18) . . ?
O2 S1 C1 111.0(2) . . ?
O1 S1 N1 110.87(18) . . ?
O1 S1 C1 108.67(19) . . ?
N1 S1 C1 96.47(18) . . ?
N7 N6 Ru1 124.3(2) . . ?
C34 N6 Ru1 130.4(3) . . ?
C34 N6 N7 105.3(3) . . ?
C28 N4 Ru1 119.8(3) . . ?
C28 N4 C20 121.1(3) . . ?
C20 N4 Ru1 119.1(2) . . ?
C29 N5 Ru1 112.3(2) . . ?
C33 N5 Ru1 129.8(3) . . ?
C33 N5 C29 117.8(3) . . ?
C19 N3 Ru1 112.8(2) . . ?
C15 N3 Ru1 129.0(3) . . ?
C15 N3 C19 118.2(3) . . ?
C36 N7 N6 110.4(4) . . ?
S1 N1 Ru1 119.74(17) . . ?
C7 N1 Ru1 129.0(3) . . ?
C7 N1 S1 111.0(3) . . ?
S2 N2 Ru1 120.20(16) . . ?
C14 N2 Ru1 129.4(3) . . ?
C14 N2 S2 110.0(3) . . ?
C37 C22 C23 121.0(4) . . ?
C37 C22 C21 118.3(4) . . ?
C21 C22 C23 120.6(4) . . ?
C22 C37 H37 119.9 . . ?
C28 C37 C22 120.2(4) . . ?
C28 C37 H37 119.9 . . ?
C22 C23 S3 120.8(4) . . ?
C22 C23 S4 121.9(4) . . ?
C27 C23 C22 127.6(9) . . ?
C27 C23 S4 110.4(9) . . ?
C24 C23 C22 128.2(9) . . ?
C24 C23 S3 111.0(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.7(4) . . ?
C31 C32 H32 120.7 . . ?
C1 C6 C7 112.1(4) . . ?
C1 C6 C5 120.4(4) . . ?
C5 C6 C7 127.5(4) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(4) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
N4 C28 C37 120.4(4) . . ?
N4 C28 C29 112.5(3) . . ?
C37 C28 C29 127.1(3) . . ?
N7 C36 H36 126.0 . . ?
N7 C36 C35 108.0(4) . . ?
C35 C36 H36 126.0 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C6 C1 S1 107.9(3) . . ?
C6 C1 C2 122.6(4) . . ?
C2 C1 S1 129.4(3) . . ?
N3 C19 C18 121.1(3) . . ?
N3 C19 C20 114.9(3) . . ?
C18 C19 C20 123.8(3) . . ?
C36 C35 H35 127.6 . . ?
C36 C35 C34 104.9(4) . . ?
C34 C35 H35 127.6 . . ?
C3 C2 H2 121.6 . . ?
C1 C2 C3 116.8(4) . . ?
C1 C2 H2 121.6 . . ?
N6 C34 C35 111.4(4) . . ?
N6 C34 H34 124.3 . . ?
C35 C34 H34 124.3 . . ?
N5 C29 C28 115.2(3) . . ?
N5 C29 C30 121.7(3) . . ?
C30 C29 C28 123.0(3) . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
N5 C33 C32 123.2(4) . . ?
N5 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 H9 121.4 . . ?
C10 C9 C8 117.2(4) . . ?
C8 C13 C14 111.9(4) . . ?
C8 C13 C12 119.6(4) . . ?
C12 C13 C14 128.5(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.1(4) . . ?
C31 C30 H30 120.4 . . ?
O6 C14 N2 124.8(4) . . ?
O6 C14 C13 121.6(4) . . ?
N2 C14 C13 113.6(3) . . ?
N4 C20 C21 120.5(4) . . ?
N4 C20 C19 112.7(3) . . ?
C21 C20 C19 126.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 C32 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C9 C8 S2 129.2(3) . . ?
C13 C8 S2 107.8(3) . . ?
C13 C8 C9 123.0(4) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
O3 C7 N1 126.1(4) . . ?
O3 C7 C6 121.5(4) . . ?
N1 C7 C6 112.4(3) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 H5 121.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
N3 C15 C16 123.2(4) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C26 S3 C23 91.6(3) . . ?
C25 S4 C23 92.1(3) . . ?
S3 C26 H26 110(4) . . ?
C25 C26 S3 119.1(4) . . ?
C25 C26 C27 106.6(8) . . ?
C25 C26 H26 130(4) . . ?
C27 C26 H26 123(4) . . ?
S4 C25 H25 116(3) . . ?
C26 C25 S4 120.0(4) . . ?
C26 C25 C24 105.7(7) . . ?
C26 C25 H25 124(3) . . ?
C24 C25 H25 131(3) . . ?
C23 C27 C26 110.8(12) . . ?
C23 C27 H27 124.6 . . ?
C26 C27 H27 124.6 . . ?
C23 C24 C25 112.4(12) . . ?
C23 C24 H24 123.8 . . ?
C25 C24 H24 123.8 . . ?

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 N6 N7 C36 -179.6(3) . . . . ?
Ru1 N6 C34 C35 179.8(3) . . . . ?
Ru1 N4 C28 C37 177.3(3) . . . . ?
Ru1 N4 C28 C29 -5.9(4) . . . . ?
Ru1 N4 C20 C21 -179.9(3) . . . . ?
Ru1 N4 C20 C19 -6.9(4) . . . . ?
Ru1 N5 C29 C28 6.5(4) . . . . ?
Ru1 N5 C29 C30 -177.1(3) . . . . ?
Ru1 N5 C33 C32 178.4(3) . . . . ?
Ru1 N3 C19 C18 179.9(3) . . . . ?
Ru1 N3 C19 C20 5.6(4) . . . . ?
Ru1 N3 C15 C16 -178.5(3) . . . . ?
Ru1 N1 C7 O3 3.2(6) . . . . ?
Ru1 N1 C7 C6 -175.1(2) . . . . ?
Ru1 N2 C14 O6 2.3(6) . . . . ?
Ru1 N2 C14 C13 -178.1(2) . . . . ?
S2 N2 C14 O6 174.3(3) . . . . ?
S2 N2 C14 C13 -6.1(4) . . . . ?
S1 N1 C7 O3 177.2(4) . . . . ?
S1 N1 C7 C6 -1.1(4) . . . . ?
S1 C1 C2 C3 -175.4(3) . . . . ?
O5 S2 N2 Ru1 61.1(2) . . . . ?
O5 S2 N2 C14 -111.7(3) . . . . ?
O5 S2 C8 C9 -63.4(4) . . . . ?
O5 S2 C8 C13 116.8(3) . . . . ?
O4 S2 N2 Ru1 -70.0(2) . . . . ?
O4 S2 N2 C14 117.2(3) . . . . ?
O4 S2 C8 C9 64.9(4) . . . . ?
O4 S2 C8 C13 -114.9(3) . . . . ?
N6 N7 C36 C35 -0.6(5) . . . . ?
O2 S1 N1 Ru1 57.8(2) . . . . ?
O2 S1 N1 C7 -116.8(3) . . . . ?
O2 S1 C1 C6 119.1(3) . . . . ?
O2 S1 C1 C2 -62.6(4) . . . . ?
N4 C28 C29 N5 -0.9(5) . . . . ?
N4 C28 C29 C30 -177.3(3) . . . . ?
O1 S1 N1 Ru1 -73.9(2) . . . . ?
O1 S1 N1 C7 111.5(3) . . . . ?
O1 S1 C1 C6 -111.0(3) . . . . ?
O1 S1 C1 C2 67.3(4) . . . . ?
N5 C29 C30 C31 -2.1(6) . . . . ?
N3 C19 C18 C17 -1.3(6) . . . . ?
N3 C19 C20 N4 0.4(5) . . . . ?
N3 C19 C20 C21 172.9(4) . . . . ?
N7 N6 C34 C35 -0.5(4) . . . . ?
N7 C36 C35 C34 0.3(5) . . . . ?
N1 S1 C1 C6 3.6(3) . . . . ?
N1 S1 C1 C2 -178.0(4) . . . . ?
N2 S2 C8 C9 -179.4(4) . . . . ?
N2 S2 C8 C13 0.8(3) . . . . ?
C22 C37 C28 N4 2.1(6) . . . . ?
C22 C37 C28 C29 -174.1(4) . . . . ?
C22 C23 S3 C26 178.1(4) . . . . ?
C22 C23 S4 C25 -178.3(4) . . . . ?
C22 C23 C27 C26 176.7(6) . . . . ?
C22 C23 C24 C25 -175.8(6) . . . . ?
C22 C21 C20 N4 2.9(6) . . . . ?
C22 C21 C20 C19 -169.1(4) . . . . ?
C37 C22 C23 S3 33.5(5) . . . . ?
C37 C22 C23 S4 -151.8(4) . . . . ?
C37 C22 C23 C27 31.1(12) . . . . ?
C37 C22 C23 C24 -146.9(10) . . . . ?
C37 C22 C21 C20 -2.5(6) . . . . ?
C37 C28 C29 N5 175.6(4) . . . . ?
C37 C28 C29 C30 -0.8(6) . . . . ?
C23 C22 C37 C28 -177.7(4) . . . . ?
C23 C22 C21 C20 175.2(4) . . . . ?
C23 S3 C26 C25 -1.6(5) . . . . ?
C23 S4 C25 C26 2.3(5) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C6 C1 C2 C3 2.7(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C21 C22 C37 C28 0.0(6) . . . . ?
C21 C22 C23 S3 -144.2(4) . . . . ?
C21 C22 C23 S4 30.6(6) . . . . ?
C21 C22 C23 C27 -146.5(11) . . . . ?
C21 C22 C23 C24 35.4(11) . . . . ?
C28 N4 C20 C21 -0.7(5) . . . . ?
C28 N4 C20 C19 172.3(3) . . . . ?
C28 C29 C30 C31 174.1(4) . . . . ?
C36 C35 C34 N6 0.2(5) . . . . ?
C17 C16 C15 N3 -1.0(6) . . . . ?
C1 S1 N1 Ru1 173.2(2) . . . . ?
C1 S1 N1 C7 -1.4(3) . . . . ?
C1 C6 C7 O3 -174.5(4) . . . . ?
C1 C6 C7 N1 3.9(5) . . . . ?
C1 C6 C5 C4 1.3(6) . . . . ?
C19 N3 C15 C16 -0.2(5) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C34 N6 N7 C36 0.7(4) . . . . ?
C29 N5 C33 C32 -1.0(5) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C18 C19 C20 N4 -173.8(4) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C4 C3 C2 C1 -0.9(6) . . . . ?
C33 N5 C29 C28 -173.9(3) . . . . ?
C33 N5 C29 C30 2.5(5) . . . . ?
C33 C32 C31 C30 1.2(6) . . . . ?
C9 C10 C11 C12 -1.8(7) . . . . ?
C13 C12 C11 C10 -0.1(6) . . . . ?
C14 C13 C8 S2 -4.2(4) . . . . ?
C14 C13 C8 C9 175.9(4) . . . . ?
C14 C13 C12 C11 -176.5(4) . . . . ?
C20 N4 C28 C37 -1.8(5) . . . . ?
C20 N4 C28 C29 174.9(3) . . . . ?
C20 C19 C18 C17 172.6(3) . . . . ?
C31 C32 C33 N5 -0.8(6) . . . . ?
C8 S2 N2 Ru1 175.97(19) . . . . ?
C8 S2 N2 C14 3.1(3) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C8 C13 C14 O6 -173.5(4) . . . . ?
C8 C13 C14 N2 6.9(5) . . . . ?
C8 C13 C12 C11 2.5(6) . . . . ?
C12 C13 C14 O6 5.6(6) . . . . ?
C12 C13 C14 N2 -174.0(4) . . . . ?
C12 C13 C8 S2 176.6(3) . . . . ?
C12 C13 C8 C9 -3.2(6) . . . . ?
C7 C6 C1 S1 -4.6(4) . . . . ?
C7 C6 C1 C2 176.9(4) . . . . ?
C7 C6 C5 C4 -178.6(4) . . . . ?
C5 C6 C1 S1 175.4(3) . . . . ?
C5 C6 C1 C2 -3.1(7) . . . . ?
C5 C6 C7 O3 5.5(7) . . . . ?
C5 C6 C7 N1 -176.1(4) . . . . ?
C10 C9 C8 S2 -178.4(3) . . . . ?
C10 C9 C8 C13 1.4(6) . . . . ?
C15 N3 C19 C18 1.3(5) . . . . ?
C15 N3 C19 C20 -173.1(3) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
S3 C23 C24 C25 3.9(14) . . . . ?
S3 C26 C25 C24 3.8(9) . . . . ?
S4 C23 C27 C26 -0.7(15) . . . . ?
C26 C25 C24 C23 -4.7(13) . . . . ?
C25 C26 C27 C23 2.1(14) . . . . ?
C27 C23 S4 C25 -0.7(9) . . . . ?
C27 C26 C25 S4 -2.9(9) . . . . ?
C24 C23 S3 C26 -1.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
