# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_11sepa_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057838'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2020-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-sac
_chemical_formula_moiety         'C16 H20 N2 O10 Ru S3'
_chemical_formula_sum            'C16 H20 N2 O10 Ru S3'
_chemical_formula_weight         597.59
_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                   7.0672(7)
_cell_length_b                   7.7987(7)
_cell_length_c                   20.999(2)
_cell_angle_alpha                88.464(2)
_cell_angle_beta                 84.971(2)
_cell_angle_gamma                71.780(2)
_cell_volume                     1095.09(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1356 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.8607. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_preparation       'Vapour diffusion'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.2
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.750
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4370
_reflns_number_total             5477
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.131
_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)+(0.0299P)²+4.1915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4), C9(H9), C2(H2), C11(H11), C10(H10), C12(H12)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.58221(5) 0.38056(5) 0.73894(2) 0.01676(11) Uani 1 1 d . . . . .
S2 S 0.4066(2) 0.42569(17) 0.88923(6) 0.0287(3) Uani 1 1 d . . . . .
S1 S 0.6511(2) 0.68331(17) 0.63738(6) 0.0265(3) Uani 1 1 d . . . . .
S3 S 0.89312(17) 0.21651(16) 0.74522(7) 0.0254(3) Uani 1 1 d . . . . .
O6 O 0.7163(5) 0.2263(5) 0.58082(17) 0.0260(8) Uani 1 1 d . . . . .
O3 O 0.4925(5) 0.1840(5) 0.69285(19) 0.0304(9) Uani 1 1 d . . . . .
H3A H 0.548278 0.166438 0.654065 0.046 Uiso 1 1 d GR . . . .
H3B H 0.365618 0.223737 0.687526 0.046 Uiso 1 1 d GR . . . .
O5 O 0.8125(6) 0.7147(5) 0.66654(19) 0.0368(10) Uani 1 1 d . . . . .
O9 O 0.5058(7) -0.0045(5) 0.8059(2) 0.0432(11) Uani 1 1 d . . . . .
N1 N 0.6541(6) 0.4737(5) 0.6459(2) 0.0203(9) Uani 1 1 d . . . . .
N2 N 0.4780(6) 0.2891(5) 0.8275(2) 0.0221(9) Uani 1 1 d . . . . .
O4 O 0.4560(6) 0.8037(5) 0.6575(2) 0.0414(11) Uani 1 1 d . . . . .
O8 O 0.5772(7) 0.4551(6) 0.91442(19) 0.0431(11) Uani 1 1 d . . . . .
O7 O 0.2518(7) 0.5869(5) 0.87455(19) 0.0394(10) Uani 1 1 d . . . . .
O2 O 0.2773(6) 0.5543(6) 0.7335(2) 0.0415(11) Uani 1 1 d . . . . .
H2A H 0.273306 0.642527 0.706585 0.062 Uiso 1 1 d GR . . . .
H2B H 0.229775 0.610296 0.769745 0.062 Uiso 1 1 d GR . . . .
O1 O 0.6547(7) 0.5912(6) 0.7849(2) 0.0435(11) Uani 1 1 d . . . . .
H1A H 0.765596 0.604857 0.767107 0.065 Uiso 1 1 d GR . . . .
H1B H 0.683056 0.560687 0.824147 0.065 Uiso 1 1 d GR . . . .
O10 O 1.0426(6) 0.3128(6) 0.7338(4) 0.080(2) Uani 1 1 d . . . . .
C7 C 0.6986(7) 0.3854(7) 0.5883(2) 0.0212(10) Uani 1 1 d . . . . .
C5 C 0.7769(7) 0.4627(8) 0.4704(3) 0.0269(11) Uani 1 1 d . . . . .
H5 H 0.797843 0.345984 0.456005 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7257(7) 0.5069(7) 0.5342(2) 0.0235(11) Uani 1 1 d . . . . .
C3 C 0.7646(8) 0.7724(8) 0.4494(3) 0.0347(13) Uani 1 1 d . . . . .
H3 H 0.776477 0.860688 0.420094 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6982(7) 0.6798(7) 0.5543(2) 0.0235(11) Uani 1 1 d . . . . .
C4 C 0.7962(8) 0.5981(9) 0.4286(3) 0.0354(14) Uani 1 1 d . . . . .
H4 H 0.831213 0.571058 0.385445 0.043 Uiso 1 1 calc R . . . .
C14 C 0.4550(8) 0.1252(7) 0.8420(3) 0.0280(12) Uani 1 1 d . . . . .
C9 C 0.2274(9) 0.3103(8) 1.0013(3) 0.0364(14) Uani 1 1 d . . . . .
H9 H 0.198858 0.421173 1.021554 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3162(8) 0.2818(7) 0.9395(3) 0.0282(12) Uani 1 1 d . . . . .
C2 C 0.7158(8) 0.8170(8) 0.5134(3) 0.0311(12) Uani 1 1 d . . . . .
H2 H 0.695724 0.933244 0.528133 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3591(8) 0.1205(7) 0.9077(3) 0.0276(11) Uani 1 1 d . . . . .
C11 C 0.2282(9) 0.0027(8) 1.0008(3) 0.0414(15) Uani 1 1 d . . . . .
H11 H 0.199008 -0.092552 1.022528 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1834(9) 0.1677(8) 1.0313(3) 0.0414(15) Uani 1 1 d . . . . .
H10 H 0.122642 0.181674 1.072783 0.050 Uiso 1 1 calc R . . . .
C15 C 0.9813(10) 0.0291(9) 0.6936(3) 0.0494(18) Uani 1 1 d . . . . .
H15A H 0.910900 -0.055882 0.705247 0.074 Uiso 1 1 calc GR . . . .
H15B H 1.121668 -0.027389 0.697110 0.074 Uiso 1 1 calc GR . . . .
H15C H 0.959298 0.068176 0.650400 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.3154(8) -0.0238(8) 0.9387(3) 0.0341(13) Uani 1 1 d . . . . .
H12 H 0.343812 -0.134600 0.918360 0.041 Uiso 1 1 calc R . . . .
C16 C 0.9448(10) 0.1000(12) 0.8180(3) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.915781 0.185362 0.852449 0.100 Uiso 1 1 calc GR . . . .
H16B H 1.083395 0.029206 0.816116 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.863438 0.022045 0.825187 0.100 Uiso 1 1 calc GR . . . .


_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 S3 2.1831(12) . ?
Ru1 O3 2.117(4) . ?
Ru1 N1 2.141(4) . ?
Ru1 N2 2.128(4) . ?
Ru1 O2 2.168(4) . ?
Ru1 O1 2.143(4) . ?
S2 N2 1.640(4) . ?
S2 O8 1.441(4) . ?
S2 O7 1.432(4) . ?
S2 C8 1.746(5) . ?
S1 O5 1.428(4) . ?
S1 N1 1.633(4) . ?
S1 O4 1.439(4) . ?
S1 C1 1.747(5) . ?
S3 O10 1.477(5) . ?
S3 C15 1.759(6) . ?
S3 C16 1.765(7) . ?
O6 C7 1.220(6) . ?
O3 H3A 0.8679 . ?
O3 H3B 0.8685 . ?
O9 C14 1.223(6) . ?
N1 C7 1.370(6) . ?
N2 C14 1.362(6) . ?
O2 H2A 0.8739 . ?
O2 H2B 0.8743 . ?
O1 H1A 0.8744 . ?
O1 H1B 0.8737 . ?
C7 C6 1.498(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(7) . ?
C5 C4 1.388(8) . ?
C6 C1 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(9) . ?
C3 C2 1.382(8) . ?
C1 C2 1.383(7) . ?
C4 H4 0.9300 . ?
C14 C13 1.487(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(8) . ?
C9 C10 1.369(8) . ?
C8 C13 1.375(8) . ?
C2 H2 0.9300 . ?
C13 C12 1.388(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(9) . ?
C11 C12 1.385(8) . ?
C10 H10 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ru1 S3 96.53(10) . . ?
O3 Ru1 N1 87.54(15) . . ?
O3 Ru1 N2 88.03(15) . . ?
O3 Ru1 O2 85.96(16) . . ?
O3 Ru1 O1 176.39(15) . . ?
N1 Ru1 S3 90.93(11) . . ?
N1 Ru1 O2 88.41(15) . . ?
N1 Ru1 O1 92.10(16) . . ?
N2 Ru1 S3 94.60(12) . . ?
N2 Ru1 N1 173.27(16) . . ?
N2 Ru1 O2 86.23(16) . . ?
N2 Ru1 O1 92.00(16) . . ?
O2 Ru1 S3 177.40(13) . . ?
O1 Ru1 S3 87.07(12) . . ?
O1 Ru1 O2 90.44(17) . . ?
N2 S2 C8 96.6(2) . . ?
O8 S2 N2 110.4(2) . . ?
O8 S2 C8 110.1(3) . . ?
O7 S2 N2 111.3(2) . . ?
O7 S2 O8 114.8(3) . . ?
O7 S2 C8 112.2(3) . . ?
O5 S1 N1 111.5(2) . . ?
O5 S1 O4 115.0(3) . . ?
O5 S1 C1 109.9(2) . . ?
N1 S1 C1 97.1(2) . . ?
O4 S1 N1 110.2(2) . . ?
O4 S1 C1 111.8(2) . . ?
O10 S3 Ru1 115.73(18) . . ?
O10 S3 C15 104.3(4) . . ?
O10 S3 C16 105.8(4) . . ?
C15 S3 Ru1 115.8(2) . . ?
C15 S3 C16 97.9(4) . . ?
C16 S3 Ru1 115.2(2) . . ?
Ru1 O3 H3A 110.2 . . ?
Ru1 O3 H3B 110.7 . . ?
H3A O3 H3B 103.4 . . ?
S1 N1 Ru1 118.8(2) . . ?
C7 N1 Ru1 130.1(3) . . ?
C7 N1 S1 111.0(3) . . ?
S2 N2 Ru1 120.1(2) . . ?
C14 N2 Ru1 128.7(3) . . ?
C14 N2 S2 111.1(4) . . ?
Ru1 O2 H2A 110.6 . . ?
Ru1 O2 H2B 111.0 . . ?
H2A O2 H2B 103.1 . . ?
Ru1 O1 H1A 111.0 . . ?
Ru1 O1 H1B 110.5 . . ?
H1A O1 H1B 103.1 . . ?
O6 C7 N1 125.1(5) . . ?
O6 C7 C6 122.8(5) . . ?
N1 C7 C6 112.1(4) . . ?
C6 C5 H5 121.1 . . ?
C6 C5 C4 117.8(5) . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 127.9(5) . . ?
C1 C6 C7 112.3(4) . . ?
C1 C6 C5 119.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C6 C1 S1 107.4(4) . . ?
C6 C1 C2 123.4(5) . . ?
C2 C1 S1 129.2(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(5) . . ?
C3 C4 H4 119.2 . . ?
O9 C14 N2 124.8(5) . . ?
O9 C14 C13 123.1(5) . . ?
N2 C14 C13 112.2(5) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C10 C9 C8 116.9(6) . . ?
C9 C8 S2 129.4(5) . . ?
C13 C8 S2 107.2(4) . . ?
C13 C8 C9 123.3(5) . . ?
C3 C2 C1 116.5(5) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C8 C13 C14 112.6(5) . . ?
C8 C13 C12 119.4(5) . . ?
C12 C13 C14 128.0(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.7(6) . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C12 H12 121.1 . . ?
C11 C12 C13 117.8(6) . . ?
C11 C12 H12 121.1 . . ?
S3 C16 H16A 109.5 . . ?
S3 C16 H16B 109.5 . . ?
S3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_original_sample_id Ru-sac
_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_indiumnew_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057840'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-ttpy-sac
_chemical_formula_moiety         'C33 H23 N5 O7 Ru S3'
_chemical_formula_sum            'C33 H23 N5 O7 Ru S3'
_chemical_formula_weight         798.81
_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                   11.5927(18)
_cell_length_b                   13.445(2)
_cell_length_c                   13.715(2)
_cell_angle_alpha                78.814(3)
_cell_angle_beta                 67.894(3)
_cell_angle_gamma                68.326(3)
_cell_volume                     1836.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3105
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0887 before and 0.0598 after correction. The Ratio of minimum to maximum transmission is 0.8747. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_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  0.1219
_diffrn_reflns_av_unetI/netI     0.2298
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            13300
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.155
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3204
_reflns_number_total             6041
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.0897
_refine_ls_restrained_S_all      0.999
_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)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C24-C23
 1.3 with sigma of 0.02
 C23-C24
 1.2 with sigma of 0.02
 C25-C24
 1.2 with sigma of 0.02
 S3-C26
 1.8 with sigma of 0.02
 S3-C23
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C25)
Uanis(C24) = Uanis(C23)
Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C23)
Uanis(C29) = Uanis(C28)
Uanis(C28) = Uanis(C27) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C22)
Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C23)
4.a Rotating group:
 O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C27(H27), C3(H3), C12(H12), C9(H9), C30(H30), C15(H15),
 C33(H33), C4(H4), C16(H16), C18(H18), C31(H31), C2(H2), C11(H11), C32(H32),
 C17(H17), C5(H5), C25(H25), C10(H10), C26(H26)
;
_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 0.55009(8) 0.28837(6) 0.23361(6) 0.0185(3) Uani 1 1 d . . . . .
S2 S 0.7838(3) 0.0593(2) 0.2670(2) 0.0272(7) Uani 1 1 d . . . . .
S1 S 0.2720(3) 0.4589(2) 0.3630(2) 0.0302(7) Uani 1 1 d . . . . .
S3 S 0.5660(4) 0.2678(3) 0.7589(3) 0.0655(11) Uani 1 1 d D . . . .
O7 O 0.5839(7) 0.2974(5) 0.0643(4) 0.0235(17) Uani 1 1 d . . . . .
H7A H 0.654391 0.315112 0.027234 0.035 Uiso 1 1 d GR . . . .
H7B H 0.520910 0.350512 0.048449 0.035 Uiso 1 1 d GR . . . .
N5 N 0.6330(7) 0.3990(6) 0.2408(6) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.8367(7) 0.2606(5) 0.0445(5) 0.039(2) Uani 1 1 d . . . . .
N4 N 0.5264(7) 0.2711(5) 0.3820(6) 0.0169(19) Uani 1 1 d . . . . .
O2 O 0.2294(7) 0.3766(6) 0.4316(6) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.7431(8) 0.1707(6) 0.1970(6) 0.024(2) Uani 1 1 d . . . . .
O5 O 0.7196(7) -0.0134(5) 0.2653(6) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.4516(8) 0.1767(6) 0.2825(6) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.7717(7) 0.0805(5) 0.3696(5) 0.040(2) Uani 1 1 d . . . . .
O1 O 0.3311(7) 0.5148(6) 0.3973(6) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.3674(8) 0.4137(6) 0.2482(6) 0.020(2) Uani 1 1 d . . . . .
C24 C 0.3919(9) 0.1768(7) 0.7925(6) 0.0252(14) Uani 1 1 d D . . . .
H24 H 0.332445 0.149181 0.783123 0.030 Uiso 1 1 calc R . . . .
O3 O 0.3733(8) 0.4554(7) 0.0729(6) 0.054(2) Uani 1 1 d . . . . .
C20 C 0.4648(9) 0.2010(7) 0.4440(7) 0.018(2) Uani 1 1 d . . . . .
C22 C 0.4980(10) 0.2389(7) 0.5963(8) 0.0250(11) Uani 1 1 d . . . . .
C28 C 0.5760(10) 0.3247(7) 0.4219(8) 0.0250(11) Uani 1 1 d . . . . .
C29 C 0.6377(10) 0.3965(7) 0.3415(8) 0.0250(11) Uani 1 1 d . . . . .
C8 C 0.9500(10) 0.0145(8) 0.1862(8) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.9684(10) 0.0912(7) 0.1041(8) 0.025(3) Uani 1 1 d . . . . .
C21 C 0.4492(9) 0.1856(7) 0.5516(7) 0.021(2) Uani 1 1 d . . . . .
H21 H 0.404445 0.137819 0.595049 0.025 Uiso 1 1 calc R . . . .
C14 C 0.8440(10) 0.1836(8) 0.1103(8) 0.021(2) Uani 1 1 d . . . . .
C19 C 0.4203(10) 0.1481(7) 0.3877(8) 0.020(2) Uani 1 1 d . . . . .
C27 C 0.5617(9) 0.3095(7) 0.5282(8) 0.0250(11) Uani 1 1 d . . . . .
H27 H 0.595868 0.347778 0.555714 0.030 Uiso 1 1 calc R . . . .
C3 C -0.0606(12) 0.6794(8) 0.3239(10) 0.038(3) Uani 1 1 d . . . . .
H3 H -0.144486 0.726445 0.360942 0.045 Uiso 1 1 calc R . . . .
C1 C 0.1437(10) 0.5515(7) 0.3215(8) 0.027(3) Uani 1 1 d . . . . .
C12 C 1.0905(11) 0.0764(8) 0.0239(9) 0.037(3) Uani 1 1 d . . . . .
H12 H 1.103858 0.129349 -0.032166 0.044 Uiso 1 1 calc R . . . .
C9 C 1.0483(12) -0.0797(9) 0.1951(9) 0.038(3) Uani 1 1 d . . . . .
H9 H 1.035486 -0.131376 0.252570 0.046 Uiso 1 1 calc R . . . .
C30 C 0.6933(9) 0.4616(7) 0.3630(8) 0.0250(11) Uani 1 1 d . . . . .
H30 H 0.695033 0.460030 0.431955 0.030 Uiso 1 1 calc R . . . .
C15 C 0.4181(10) 0.1293(8) 0.2232(8) 0.024(3) Uani 1 1 d . . . . .
H15 H 0.445142 0.144716 0.149027 0.029 Uiso 1 1 calc R . . . .
C33 C 0.6828(10) 0.4642(8) 0.1659(8) 0.028(3) Uani 1 1 d . . . . .
H33 H 0.680402 0.465920 0.097055 0.033 Uiso 1 1 calc R . . . .
C4 C -0.0236(12) 0.6770(9) 0.2148(10) 0.046(3) Uani 1 1 d . . . . .
H4 H -0.082433 0.721735 0.178993 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4779(9) 0.2215(7) 0.7141(7) 0.0252(14) Uani 1 1 d D . . . .
C16 C 0.3461(10) 0.0594(8) 0.2663(9) 0.030(3) Uani 1 1 d . . . . .
H16 H 0.318345 0.031351 0.223707 0.036 Uiso 1 1 calc R . . . .
C18 C 0.3531(10) 0.0759(7) 0.4343(8) 0.026(3) Uani 1 1 d . . . . .
H18 H 0.332642 0.056869 0.507835 0.031 Uiso 1 1 calc R . . . .
C31 C 0.7454(10) 0.5278(7) 0.2840(8) 0.0250(11) Uani 1 1 d . . . . .
H31 H 0.785663 0.571361 0.297319 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3221(11) 0.4663(9) 0.1703(9) 0.034(3) Uani 1 1 d . . . . .
C6 C 0.1835(10) 0.5496(8) 0.2135(8) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.0211(11) 0.6155(8) 0.3799(9) 0.035(3) Uani 1 1 d . . . . .
H2 H -0.005646 0.615572 0.454429 0.043 Uiso 1 1 calc R . . . .
C11 C 1.1899(11) -0.0172(9) 0.0292(9) 0.039(3) Uani 1 1 d . . . . .
H11 H 1.273740 -0.030213 -0.024461 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7394(10) 0.5313(8) 0.1852(8) 0.035(3) Uani 1 1 d . . . . .
H32 H 0.773243 0.578678 0.130314 0.042 Uiso 1 1 calc R . . . .
C17 C 0.3160(10) 0.0318(8) 0.3730(9) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.269528 -0.017906 0.404422 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0967(11) 0.6108(8) 0.1592(8) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.120819 0.606369 0.085449 0.048 Uiso 1 1 calc R . . . .
C25 C 0.4070(10) 0.1790(8) 0.8858(7) 0.0252(14) Uani 1 1 d D . . . .
H25 H 0.361234 0.146729 0.949177 0.030 Uiso 1 1 calc R . . . .
C10 C 1.1689(11) -0.0934(10) 0.1127(10) 0.049(4) Uani 1 1 d . . . . .
H10 H 1.239595 -0.157830 0.113901 0.059 Uiso 1 1 calc R . . . .
C26 C 0.4883(9) 0.2283(7) 0.8848(7) 0.0252(14) Uani 1 1 d D . . . .
H26 H 0.501123 0.239664 0.945678 0.030 Uiso 1 1 calc R . . . .


_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 O7 2.191(6) . ?
Ru1 N5 2.081(7) . ?
Ru1 N4 1.927(7) . ?
Ru1 N2 2.147(8) . ?
Ru1 N3 2.075(8) . ?
Ru1 N1 2.131(8) . ?
S2 N2 1.627(8) . ?
S2 O5 1.439(7) . ?
S2 O4 1.434(7) . ?
S2 C8 1.760(10) . ?
S1 O2 1.415(8) . ?
S1 O1 1.419(7) . ?
S1 N1 1.624(8) . ?
S1 C1 1.756(10) . ?
S3 C23 1.702(9) . ?
S3 C26 1.705(9) . ?
N5 C29 1.396(12) . ?
N5 C33 1.318(11) . ?
O6 C14 1.234(10) . ?
N4 C20 1.361(11) . ?
N4 C28 1.358(11) . ?
N2 C14 1.355(11) . ?
N3 C19 1.362(11) . ?
N3 C15 1.356(11) . ?
N1 C7 1.331(12) . ?
C24 C23 1.377(10) . ?
C24 C25 1.363(10) . ?
O3 C7 1.253(12) . ?
C20 C21 1.401(12) . ?
C20 C19 1.468(12) . ?
C22 C21 1.392(12) . ?
C22 C27 1.405(13) . ?
C22 C23 1.527(13) . ?
C28 C29 1.471(13) . ?
C28 C27 1.386(13) . ?
C29 C30 1.387(12) . ?
C8 C13 1.382(13) . ?
C8 C9 1.377(14) . ?
C13 C14 1.502(13) . ?
C13 C12 1.399(14) . ?
C19 C18 1.378(13) . ?
C3 C4 1.397(15) . ?
C3 C2 1.383(14) . ?
C1 C6 1.378(13) . ?
C1 C2 1.381(13) . ?
C12 C11 1.368(14) . ?
C9 C10 1.402(14) . ?
C30 C31 1.364(13) . ?
C15 C16 1.388(13) . ?
C33 C32 1.405(13) . ?
C4 C5 1.365(14) . ?
C16 C17 1.379(14) . ?
C18 C17 1.378(13) . ?
C31 C32 1.374(13) . ?
C7 C6 1.550(14) . ?
C6 C5 1.400(14) . ?
C11 C10 1.394(15) . ?
C25 C26 1.332(13) . ?

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
N5 Ru1 O7 101.5(3) . . ?
N5 Ru1 N2 88.2(3) . . ?
N5 Ru1 N1 89.9(3) . . ?
N4 Ru1 O7 176.5(3) . . ?
N4 Ru1 N5 80.4(3) . . ?
N4 Ru1 N2 91.9(3) . . ?
N4 Ru1 N3 79.8(3) . . ?
N4 Ru1 N1 95.3(3) . . ?
N2 Ru1 O7 85.2(3) . . ?
N3 Ru1 O7 98.4(3) . . ?
N3 Ru1 N5 160.1(3) . . ?
N3 Ru1 N2 94.7(3) . . ?
N3 Ru1 N1 89.7(3) . . ?
N1 Ru1 O7 87.7(3) . . ?
N1 Ru1 N2 172.2(3) . . ?
N2 S2 C8 95.7(5) . . ?
O5 S2 N2 112.2(4) . . ?
O5 S2 C8 109.4(4) . . ?
O4 S2 N2 110.8(4) . . ?
O4 S2 O5 115.7(4) . . ?
O4 S2 C8 111.2(5) . . ?
O2 S1 O1 118.3(5) . . ?
O2 S1 N1 110.0(4) . . ?
O2 S1 C1 110.5(5) . . ?
O1 S1 N1 109.8(4) . . ?
O1 S1 C1 109.4(5) . . ?
N1 S1 C1 96.7(4) . . ?
C26 S3 C23 90.0(5) . . ?
C29 N5 Ru1 111.4(6) . . ?
C33 N5 Ru1 129.8(7) . . ?
C33 N5 C29 118.8(9) . . ?
C20 N4 Ru1 118.6(6) . . ?
C20 N4 C28 121.3(8) . . ?
C28 N4 Ru1 120.0(6) . . ?
S2 N2 Ru1 125.0(4) . . ?
C14 N2 Ru1 121.6(6) . . ?
C14 N2 S2 113.5(7) . . ?
C19 N3 Ru1 113.8(6) . . ?
C15 N3 Ru1 128.3(7) . . ?
C15 N3 C19 117.9(8) . . ?
S1 N1 Ru1 119.8(4) . . ?
C7 N1 Ru1 126.8(7) . . ?
C7 N1 S1 113.3(7) . . ?
C25 C24 C23 108.0(10) . . ?
N4 C20 C21 119.5(8) . . ?
N4 C20 C19 114.1(8) . . ?
C21 C20 C19 126.4(9) . . ?
C21 C22 C27 116.6(9) . . ?
C21 C22 C23 120.2(9) . . ?
C27 C22 C23 123.3(9) . . ?
N4 C28 C29 112.2(9) . . ?
N4 C28 C27 119.6(9) . . ?
C27 C28 C29 128.1(9) . . ?
N5 C29 C28 115.7(9) . . ?
C30 C29 N5 120.9(9) . . ?
C30 C29 C28 123.4(9) . . ?
C13 C8 S2 107.4(8) . . ?
C9 C8 S2 129.5(8) . . ?
C9 C8 C13 123.0(10) . . ?
C8 C13 C14 112.4(9) . . ?
C8 C13 C12 120.9(9) . . ?
C12 C13 C14 126.6(10) . . ?
C22 C21 C20 121.4(9) . . ?
O6 C14 N2 125.4(9) . . ?
O6 C14 C13 123.7(9) . . ?
N2 C14 C13 111.0(9) . . ?
N3 C19 C20 113.6(8) . . ?
N3 C19 C18 121.9(9) . . ?
C18 C19 C20 124.5(9) . . ?
C28 C27 C22 121.7(9) . . ?
C2 C3 C4 122.1(11) . . ?
C6 C1 S1 107.5(8) . . ?
C6 C1 C2 122.6(10) . . ?
C2 C1 S1 129.9(8) . . ?
C11 C12 C13 117.6(10) . . ?
C8 C9 C10 114.9(11) . . ?
C31 C30 C29 119.4(10) . . ?
N3 C15 C16 122.8(9) . . ?
N5 C33 C32 121.6(10) . . ?
C5 C4 C3 120.4(11) . . ?
C24 C23 S3 113.9(7) . . ?
C24 C23 C22 128.5(9) . . ?
C22 C23 S3 117.5(7) . . ?
C17 C16 C15 117.8(10) . . ?
C17 C18 C19 119.1(10) . . ?
C30 C31 C32 119.8(10) . . ?
N1 C7 C6 111.1(9) . . ?
O3 C7 N1 129.8(11) . . ?
O3 C7 C6 119.1(10) . . ?
C1 C6 C7 111.1(9) . . ?
C1 C6 C5 120.1(10) . . ?
C5 C6 C7 128.5(10) . . ?
C3 C2 C1 116.4(10) . . ?
C12 C11 C10 120.4(11) . . ?
C31 C32 C33 119.5(10) . . ?
C18 C17 C16 120.4(10) . . ?
C4 C5 C6 118.4(11) . . ?
C26 C25 C24 117.5(10) . . ?
C11 C10 C9 123.1(11) . . ?
C25 C26 S3 110.3(7) . . ?

_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 -0.527 0.027 386.5 151.7 C6H14

_olex2_submission_original_sample_id Ru-ttpy-sac
_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_15mayb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057839'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-ftpy-sac
_chemical_formula_moiety         'C35 H24 N6 O7 Ru S2'
_chemical_formula_sum            'C35 H24 N6 O7 Ru S2'
_chemical_formula_weight         805.79
_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                   12.0014(6)
_cell_length_b                   12.1514(6)
_cell_length_c                   12.9911(7)
_cell_angle_alpha                76.775(2)
_cell_angle_beta                 86.439(2)
_cell_angle_gamma                74.9130(10)
_cell_volume                     1780.72(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1355 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.8684. The λ/2 correction factor is 0.00150.'
_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    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_preparation       'Synthesis at ambient condition'
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0735
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21765
_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         2.651
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4936
_reflns_number_total             6316
_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 1.3 (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         1.096
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.018
_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)+(0.0598P)²+1.1869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C27(H27), C30(H30), C31(H31), C18(H18), C15(H15), C33(H33),
 C26(H26), C24(H24), C4(H4), C32(H32), C25(H25), C16(H16), C17(H17), C12(H12),
 C9(H9), C11(H11), C2(H2), C3(H3), C5(H5), C10(H10)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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 0.25921(3) 0.68492(3) 0.71284(3) 0.01067(12) Uani 1 1 d . . . . .
S1 S 0.24323(9) 0.95380(9) 0.73419(8) 0.0172(2) Uani 1 1 d . . . . .
S2 S 0.14355(10) 0.46498(9) 0.73010(9) 0.0202(3) Uani 1 1 d . . . . .
O6 O 0.2221(2) 0.6250(3) 0.4718(2) 0.0221(7) Uani 1 1 d . . . . .
O7 O 0.7089(2) 0.2290(2) 0.9489(2) 0.0204(7) Uani 1 1 d . . . . .
O2 O 0.1358(2) 0.9741(2) 0.7911(2) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.3983(3) 0.5627(3) 0.7588(3) 0.0111(7) Uani 1 1 d . . . . .
N5 N 0.3619(3) 0.7109(3) 0.5806(3) 0.0128(7) Uani 1 1 d . . . . .
O1 O 0.2352(3) 0.9968(2) 0.6219(2) 0.0233(7) Uani 1 1 d . . . . .
O3 O 0.4905(3) 0.7095(3) 0.8409(2) 0.0264(8) Uani 1 1 d . . . . .
N6 N 0.1071(3) 0.8034(3) 0.6653(3) 0.0154(8) Uani 1 1 d . . . . .
O4 O 0.0374(3) 0.5170(3) 0.7770(2) 0.0311(8) Uani 1 1 d . . . . .
N2 N 0.1975(3) 0.5641(3) 0.6516(3) 0.0131(7) Uani 1 1 d . . . . .
N1 N 0.3160(3) 0.8153(3) 0.7653(3) 0.0138(8) Uani 1 1 d . . . . .
O5 O 0.2303(3) 0.3849(2) 0.8016(3) 0.0326(8) Uani 1 1 d . . . . .
N3 N 0.2168(3) 0.6186(3) 0.8681(3) 0.0161(8) Uani 1 1 d . . . . .
C28 C 0.4861(3) 0.5433(3) 0.6887(3) 0.0117(9) Uani 1 1 d . . . . .
C29 C 0.4639(3) 0.6278(3) 0.5870(3) 0.0115(9) Uani 1 1 d . . . . .
C20 C 0.4073(3) 0.4962(3) 0.8587(3) 0.0104(8) Uani 1 1 d . . . . .
C14 C 0.1928(3) 0.5587(4) 0.5473(3) 0.0145(9) Uani 1 1 d . . . . .
C21 C 0.5034(3) 0.4059(3) 0.8905(3) 0.0129(9) Uani 1 1 d . . . . .
H21 H 0.508714 0.360972 0.959173 0.015 Uiso 1 1 calc R U . . .
C27 C 0.5829(3) 0.4526(3) 0.7159(3) 0.0135(9) Uani 1 1 d . . . . .
H27 H 0.641261 0.438112 0.666429 0.016 Uiso 1 1 calc R U . . .
C7 C 0.4179(4) 0.8020(4) 0.8123(3) 0.0166(9) Uani 1 1 d . . . . .
C30 C 0.5406(4) 0.6269(4) 0.5031(3) 0.0167(9) Uani 1 1 d . . . . .
H30 H 0.608790 0.568043 0.508473 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3026(3) 0.5317(3) 0.9219(3) 0.0124(9) Uani 1 1 d . . . . .
C31 C 0.5170(4) 0.7121(4) 0.4120(3) 0.0205(10) Uani 1 1 d . . . . .
H31 H 0.568112 0.711470 0.355137 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1489(3) 0.4576(3) 0.5365(3) 0.0160(9) Uani 1 1 d . . . . .
C8 C 0.1173(4) 0.3969(4) 0.6313(3) 0.0199(10) Uani 1 1 d . . . . .
C34 C 0.0218(4) 0.8714(4) 0.6452(3) 0.0185(10) Uani 1 1 d . . . . .
C18 C 0.2901(4) 0.4782(4) 1.0260(3) 0.0180(10) Uani 1 1 d . . . . .
H18 H 0.350128 0.419076 1.061045 0.022 Uiso 1 1 calc R U . . .
C15 C 0.1177(3) 0.6526(4) 0.9207(3) 0.0175(10) Uani 1 1 d . . . . .
H15 H 0.058813 0.713112 0.885466 0.021 Uiso 1 1 calc R U . . .
C33 C 0.3404(4) 0.7953(4) 0.4916(3) 0.0163(9) Uani 1 1 d . . . . .
H33 H 0.272050 0.853712 0.487169 0.020 Uiso 1 1 calc R U . . .
C26 C 0.8103(4) 0.1451(4) 0.9537(4) 0.0269(11) Uani 1 1 d . . . . .
H26 H 0.840910 0.092542 1.015389 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5932(3) 0.3825(3) 0.8178(3) 0.0138(9) Uani 1 1 d . . . . .
C24 C 0.7862(4) 0.2409(4) 0.7873(3) 0.0198(10) Uani 1 1 d . . . . .
H24 H 0.797641 0.264997 0.715028 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3434(4) 1.0076(4) 0.7882(3) 0.0204(10) Uani 1 1 d . . . . .
C6 C 0.4353(4) 0.9154(4) 0.8253(3) 0.0179(10) Uani 1 1 d . . . . .
C4 C 0.5267(4) 1.0477(4) 0.8746(3) 0.0280(12) Uani 1 1 d . . . . .
H4 H 0.589856 1.062550 0.901660 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4153(4) 0.7991(4) 0.4066(3) 0.0202(10) Uani 1 1 d . . . . .
H32 H 0.397701 0.859142 0.346630 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8600(4) 0.1478(4) 0.8589(4) 0.0255(11) Uani 1 1 d . . . . .
H25 H 0.929003 0.098690 0.842650 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6958(3) 0.2876(3) 0.8453(3) 0.0156(9) Uani 1 1 d . . . . .
C16 C 0.1004(4) 0.6016(4) 1.0238(3) 0.0238(11) Uani 1 1 d . . . . .
H16 H 0.030509 0.626290 1.057196 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1876(4) 0.5134(4) 1.0776(3) 0.0226(10) Uani 1 1 d . . . . .
H17 H 0.177426 0.478052 1.147804 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1375(4) 0.4223(4) 0.4439(4) 0.0235(11) Uani 1 1 d . . . . .
H12 H 0.159006 0.461824 0.378773 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0719(4) 0.3017(4) 0.6400(4) 0.0304(12) Uani 1 1 d . . . . .
H9 H 0.049822 0.262631 0.705095 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0927(4) 0.3258(4) 0.4519(4) 0.0292(12) Uani 1 1 d . . . . .
H11 H 0.084113 0.300413 0.391218 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3388(4) 1.1210(4) 0.7952(4) 0.0280(11) Uani 1 1 d . . . . .
H2 H 0.275470 1.182516 0.770416 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4310(5) 1.1389(4) 0.8397(3) 0.0302(12) Uani 1 1 d . . . . .
H3 H 0.429524 1.213724 0.846859 0.036 Uiso 1 1 calc R U . . .
C35 C -0.0869(4) 0.9624(4) 0.6226(4) 0.0335(12) Uani 1 1 d . . . . .
H35A H -0.121368 0.955895 0.560287 0.050 Uiso 1 1 calc R U . . .
H35B H -0.071603 1.038007 0.611475 0.050 Uiso 1 1 calc R U . . .
H35C H -0.138713 0.952858 0.681415 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5289(4) 0.9339(4) 0.8692(3) 0.0241(11) Uani 1 1 d . . . . .
H5 H 0.591785 0.872085 0.894592 0.029 Uiso 1 1 calc R U . . .
C10 C 0.0609(4) 0.2674(4) 0.5487(4) 0.0353(13) Uani 1 1 d . . . . .
H10 H 0.031337 0.203121 0.551941 0.042 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 1.944(3) . ?
Ru1 N5 2.064(3) . ?
Ru1 N6 2.038(3) . ?
Ru1 N2 2.124(3) . ?
Ru1 N1 2.134(3) . ?
Ru1 N3 2.078(3) . ?
S1 O2 1.438(3) . ?
S1 O1 1.432(3) . ?
S1 N1 1.651(3) . ?
S1 C1 1.757(4) . ?
S2 O4 1.434(3) . ?
S2 N2 1.634(3) . ?
S2 O5 1.440(3) . ?
S2 C8 1.761(4) . ?
O6 C14 1.216(5) . ?
O7 C26 1.363(5) . ?
O7 C23 1.368(5) . ?
N4 C28 1.358(5) . ?
N4 C20 1.357(5) . ?
N5 C29 1.362(5) . ?
N5 C33 1.346(5) . ?
O3 C7 1.225(5) . ?
N6 C34 1.136(5) . ?
N2 C14 1.377(5) . ?
N1 C7 1.355(5) . ?
N3 C19 1.360(5) . ?
N3 C15 1.351(5) . ?
C28 C29 1.466(5) . ?
C28 C27 1.377(5) . ?
C29 C30 1.383(5) . ?
C20 C21 1.378(5) . ?
C20 C19 1.481(5) . ?
C14 C13 1.494(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(5) . ?
C27 H27 0.9300 . ?
C27 C22 1.394(5) . ?
C7 C6 1.494(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(6) . ?
C19 C18 1.377(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C13 C8 1.370(6) . ?
C13 C12 1.393(6) . ?
C8 C9 1.381(6) . ?
C34 C35 1.470(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.379(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.332(6) . ?
C22 C23 1.450(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.425(6) . ?
C24 C23 1.356(6) . ?
C1 C6 1.371(6) . ?
C1 C2 1.389(6) . ?
C6 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(7) . ?
C4 C5 1.393(6) . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.392(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.379(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(7) . ?
C3 H3 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C5 H5 0.9300 . ?
C10 H10 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 N5 79.67(13) . . ?
N4 Ru1 N6 175.67(13) . . ?
N4 Ru1 N2 88.90(12) . . ?
N4 Ru1 N1 94.20(12) . . ?
N4 Ru1 N3 78.70(13) . . ?
N5 Ru1 N2 90.04(12) . . ?
N5 Ru1 N1 88.20(13) . . ?
N5 Ru1 N3 157.95(13) . . ?
N6 Ru1 N5 102.17(13) . . ?
N6 Ru1 N2 87.19(13) . . ?
N6 Ru1 N1 89.79(13) . . ?
N6 Ru1 N3 99.70(13) . . ?
N2 Ru1 N1 176.11(13) . . ?
N3 Ru1 N2 93.78(13) . . ?
N3 Ru1 N1 89.14(13) . . ?
O2 S1 N1 111.66(18) . . ?
O2 S1 C1 109.94(19) . . ?
O1 S1 O2 115.53(19) . . ?
O1 S1 N1 111.43(17) . . ?
O1 S1 C1 110.90(19) . . ?
N1 S1 C1 95.64(19) . . ?
O4 S2 N2 111.33(18) . . ?
O4 S2 O5 116.4(2) . . ?
O4 S2 C8 110.7(2) . . ?
N2 S2 C8 96.43(19) . . ?
O5 S2 N2 110.57(19) . . ?
O5 S2 C8 109.61(19) . . ?
C26 O7 C23 106.0(3) . . ?
C28 N4 Ru1 118.9(3) . . ?
C20 N4 Ru1 120.7(3) . . ?
C20 N4 C28 120.3(3) . . ?
C29 N5 Ru1 113.1(3) . . ?
C33 N5 Ru1 129.1(3) . . ?
C33 N5 C29 117.8(3) . . ?
C34 N6 Ru1 175.5(3) . . ?
S2 N2 Ru1 120.82(18) . . ?
C14 N2 Ru1 127.5(3) . . ?
C14 N2 S2 111.6(3) . . ?
S1 N1 Ru1 120.62(18) . . ?
C7 N1 Ru1 127.0(3) . . ?
C7 N1 S1 111.7(3) . . ?
C19 N3 Ru1 114.1(3) . . ?
C15 N3 Ru1 128.3(3) . . ?
C15 N3 C19 117.6(4) . . ?
N4 C28 C29 112.6(3) . . ?
N4 C28 C27 120.8(4) . . ?
C27 C28 C29 126.7(4) . . ?
N5 C29 C28 115.3(3) . . ?
N5 C29 C30 121.2(4) . . ?
C30 C29 C28 123.5(4) . . ?
N4 C20 C21 121.1(3) . . ?
N4 C20 C19 111.6(3) . . ?
C21 C20 C19 127.2(4) . . ?
O6 C14 N2 125.8(4) . . ?
O6 C14 C13 122.7(4) . . ?
N2 C14 C13 111.5(4) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C22 119.7(4) . . ?
C22 C27 H27 120.1 . . ?
O3 C7 N1 125.7(4) . . ?
O3 C7 C6 121.8(4) . . ?
N1 C7 C6 112.4(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
N3 C19 C20 114.8(3) . . ?
N3 C19 C18 122.1(4) . . ?
C18 C19 C20 123.1(4) . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
C8 C13 C14 112.9(4) . . ?
C8 C13 C12 119.7(4) . . ?
C12 C13 C14 127.4(4) . . ?
C13 C8 S2 107.3(3) . . ?
C13 C8 C9 122.9(4) . . ?
C9 C8 S2 129.7(4) . . ?
N6 C34 C35 177.2(5) . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
N3 C15 H15 118.7 . . ?
N3 C15 C16 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
N5 C33 H33 118.5 . . ?
N5 C33 C32 123.0(4) . . ?
C32 C33 H33 118.5 . . ?
O7 C26 H26 124.3 . . ?
C25 C26 O7 111.4(4) . . ?
C25 C26 H26 124.3 . . ?
C21 C22 C23 122.1(4) . . ?
C27 C22 C21 118.9(4) . . ?
C27 C22 C23 119.0(4) . . ?
C25 C24 H24 126.8 . . ?
C23 C24 H24 126.8 . . ?
C23 C24 C25 106.4(4) . . ?
C6 C1 S1 108.0(3) . . ?
C6 C1 C2 122.2(4) . . ?
C2 C1 S1 129.7(4) . . ?
C1 C6 C7 112.1(4) . . ?
C1 C6 C5 120.1(4) . . ?
C5 C6 C7 127.8(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C26 C25 C24 106.2(4) . . ?
C26 C25 H25 126.9 . . ?
C24 C25 H25 126.9 . . ?
O7 C23 C22 117.4(3) . . ?
C24 C23 O7 109.9(3) . . ?
C24 C23 C22 132.6(4) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C13 C12 H12 121.1 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 H12 121.1 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(5) . . ?
C10 C9 H9 121.4 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 H2 121.2 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C5 C4 118.3(4) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C9 C10 C11 121.6(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?

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 C28 C29 4.4(4) . . . . ?
Ru1 N4 C28 C27 -175.7(3) . . . . ?
Ru1 N4 C20 C21 177.0(3) . . . . ?
Ru1 N4 C20 C19 -1.1(4) . . . . ?
Ru1 N5 C29 C28 -5.4(4) . . . . ?
Ru1 N5 C29 C30 176.0(3) . . . . ?
Ru1 N5 C33 C32 -176.9(3) . . . . ?
Ru1 N2 C14 O6 -1.3(6) . . . . ?
Ru1 N2 C14 C13 177.3(2) . . . . ?
Ru1 N1 C7 O3 -6.9(6) . . . . ?
Ru1 N1 C7 C6 172.3(2) . . . . ?
Ru1 N3 C19 C20 -3.2(4) . . . . ?
Ru1 N3 C19 C18 179.4(3) . . . . ?
Ru1 N3 C15 C16 -179.8(3) . . . . ?
S1 N1 C7 O3 -177.9(4) . . . . ?
S1 N1 C7 C6 1.3(4) . . . . ?
S1 C1 C6 C7 -2.5(4) . . . . ?
S1 C1 C6 C5 178.0(3) . . . . ?
S1 C1 C2 C3 -178.7(4) . . . . ?
S2 N2 C14 O6 176.6(3) . . . . ?
S2 N2 C14 C13 -4.8(4) . . . . ?
S2 C8 C9 C10 179.9(4) . . . . ?
O6 C14 C13 C8 -178.0(4) . . . . ?
O6 C14 C13 C12 1.7(7) . . . . ?
O7 C26 C25 C24 0.6(5) . . . . ?
O2 S1 N1 Ru1 71.8(2) . . . . ?
O2 S1 N1 C7 -116.5(3) . . . . ?
O2 S1 C1 C6 118.4(3) . . . . ?
O2 S1 C1 C2 -62.1(5) . . . . ?
N4 C28 C29 N5 1.0(5) . . . . ?
N4 C28 C29 C30 179.5(3) . . . . ?
N4 C28 C27 C22 -2.6(6) . . . . ?
N4 C20 C21 C22 -0.1(6) . . . . ?
N4 C20 C19 N3 2.8(5) . . . . ?
N4 C20 C19 C18 -179.8(4) . . . . ?
N5 C29 C30 C31 1.8(6) . . . . ?
N5 C33 C32 C31 0.5(6) . . . . ?
O1 S1 N1 Ru1 -59.0(2) . . . . ?
O1 S1 N1 C7 112.6(3) . . . . ?
O1 S1 C1 C6 -112.6(3) . . . . ?
O1 S1 C1 C2 66.9(5) . . . . ?
O3 C7 C6 C1 -179.9(4) . . . . ?
O3 C7 C6 C5 -0.4(7) . . . . ?
O4 S2 N2 Ru1 66.9(2) . . . . ?
O4 S2 N2 C14 -111.2(3) . . . . ?
O4 S2 C8 C13 113.7(3) . . . . ?
O4 S2 C8 C9 -65.2(5) . . . . ?
N2 S2 C8 C13 -2.0(3) . . . . ?
N2 S2 C8 C9 179.1(4) . . . . ?
N2 C14 C13 C8 3.3(5) . . . . ?
N2 C14 C13 C12 -177.0(4) . . . . ?
N1 S1 C1 C6 2.9(3) . . . . ?
N1 S1 C1 C2 -177.6(4) . . . . ?
N1 C7 C6 C1 0.9(5) . . . . ?
N1 C7 C6 C5 -179.7(4) . . . . ?
O5 S2 N2 Ru1 -64.1(2) . . . . ?
O5 S2 N2 C14 117.8(3) . . . . ?
O5 S2 C8 C13 -116.6(3) . . . . ?
O5 S2 C8 C9 64.6(5) . . . . ?
N3 C19 C18 C17 0.0(6) . . . . ?
N3 C15 C16 C17 1.2(7) . . . . ?
C28 N4 C20 C21 -2.0(5) . . . . ?
C28 N4 C20 C19 179.9(3) . . . . ?
C28 C29 C30 C31 -176.7(4) . . . . ?
C28 C27 C22 C21 0.5(6) . . . . ?
C28 C27 C22 C23 -179.8(4) . . . . ?
C29 N5 C33 C32 1.8(6) . . . . ?
C29 C28 C27 C22 177.3(4) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C20 N4 C28 C29 -176.6(3) . . . . ?
C20 N4 C28 C27 3.3(5) . . . . ?
C20 C21 C22 C27 0.8(6) . . . . ?
C20 C21 C22 C23 -178.9(4) . . . . ?
C20 C19 C18 C17 -177.1(4) . . . . ?
C14 C13 C8 S2 -0.4(4) . . . . ?
C14 C13 C8 C9 178.5(4) . . . . ?
C14 C13 C12 C11 -179.1(4) . . . . ?
C21 C20 C19 N3 -175.1(4) . . . . ?
C21 C20 C19 C18 2.2(6) . . . . ?
C21 C22 C23 O7 -7.4(6) . . . . ?
C21 C22 C23 C24 171.8(4) . . . . ?
C27 C28 C29 N5 -178.9(4) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C27 C22 C23 O7 172.9(3) . . . . ?
C27 C22 C23 C24 -7.9(7) . . . . ?
C7 C6 C5 C4 -179.3(4) . . . . ?
C30 C31 C32 C33 -1.6(6) . . . . ?
C19 N3 C15 C16 -1.4(6) . . . . ?
C19 C20 C21 C22 177.7(4) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C13 C8 C9 C10 1.2(7) . . . . ?
C13 C12 C11 C10 0.0(7) . . . . ?
C8 S2 N2 Ru1 -177.9(2) . . . . ?
C8 S2 N2 C14 4.0(3) . . . . ?
C8 C13 C12 C11 0.6(6) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C15 N3 C19 C20 178.2(3) . . . . ?
C15 N3 C19 C18 0.8(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C33 N5 C29 C28 175.7(3) . . . . ?
C33 N5 C29 C30 -2.9(6) . . . . ?
C26 O7 C23 C22 179.7(4) . . . . ?
C26 O7 C23 C24 0.4(5) . . . . ?
C1 S1 N1 Ru1 -174.1(2) . . . . ?
C1 S1 N1 C7 -2.5(3) . . . . ?
C1 C6 C5 C4 0.1(6) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C25 C24 C23 O7 0.0(5) . . . . ?
C25 C24 C23 C22 -179.3(4) . . . . ?
C23 O7 C26 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C12 C13 C8 S2 179.9(3) . . . . ?
C12 C13 C8 C9 -1.2(6) . . . . ?
C12 C11 C10 C9 0.1(7) . . . . ?
C2 C1 C6 C7 177.9(4) . . . . ?
C2 C1 C6 C5 -1.6(7) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C5 C4 C3 C2 -2.9(7) . . . . ?

_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 0.500 305.4 58.7
;










2 CH3CN
H2O
;

_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_5junc_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057841'
loop_
_audit_author_name
_audit_author_address
'Priyaranjan Kumar'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        Ru-2pytpy-sac
_chemical_formula_moiety         'C34 H24 N6 O7 Ru S2, 0.5[C4H10O]'
_chemical_formula_sum            'C34 H24 N6 O7 Ru S2'
_chemical_formula_weight         793.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.0081(7)
_cell_length_b                   13.9727(9)
_cell_length_c                   14.7973(10)
_cell_angle_alpha                70.839(2)
_cell_angle_beta                 75.280(2)
_cell_angle_gamma                82.782(2)
_cell_volume                     2077.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0911 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.8703. The λ/2 correction factor is 0.00150.'
_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    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_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  0.0793
_diffrn_reflns_av_unetI/netI     0.1225
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31208
_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         28.417
_diffrn_reflns_theta_min         2.685
_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 Aplex-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6626
_reflns_number_total             10375
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      0.981
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C28(H28), C15(H15), C33(H33), C34(H34), C31(H31), C18(H18),
 C17(H17), C5(H5), C16(H16), C12(H12), C10(H10), C32(H32), C24(H24), C11(H11),
 C2(H2), C3(H3), C4(H4), C9(H9), C26(H26), C27(H27), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.41865(3) 0.65989(2) 0.74920(2) 0.01740(11) Uani 1 1 d . . . . .
S1 S 0.19230(9) 0.63542(8) 0.64837(7) 0.0204(2) Uani 1 1 d . . . . .
S2 S 0.68421(9) 0.77907(8) 0.67835(7) 0.0244(2) Uani 1 1 d . . . . .
O7 O 0.3504(2) 0.6401(2) 0.90530(18) 0.0236(6) Uani 1 1 d . . . . .
H7A H 0.409794 0.610679 0.940931 0.035 Uiso 1 1 d R U . . .
H7B H 0.288453 0.594568 0.934498 0.035 Uiso 1 1 d R U . . .
O6 O 0.5834(3) 0.5998(2) 0.92677(19) 0.0261(7) Uani 1 1 d . . . . .
O1 O 0.1712(2) 0.7416(2) 0.6048(2) 0.0266(7) Uani 1 1 d . . . . .
O2 O 0.2709(2) 0.5819(2) 0.5864(2) 0.0260(7) Uani 1 1 d . . . . .
O3 O 0.1786(3) 0.5226(2) 0.9135(2) 0.0291(7) Uani 1 1 d . . . . .
O5 O 0.6237(3) 0.8774(2) 0.6559(2) 0.0361(8) Uani 1 1 d . . . . .
N5 N 0.4976(3) 0.5177(2) 0.7505(2) 0.0194(7) Uani 1 1 d . . . . .
N4 N 0.4802(3) 0.6833(2) 0.6104(2) 0.0180(7) Uani 1 1 d . . . . .
O4 O 0.7368(3) 0.7414(3) 0.5974(2) 0.0363(8) Uani 1 1 d . . . . .
N1 N 0.2431(3) 0.6125(2) 0.7492(2) 0.0201(7) Uani 1 1 d . . . . .
N3 N 0.3613(3) 0.8099(2) 0.6976(2) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.5890(3) 0.6983(2) 0.7671(2) 0.0199(7) Uani 1 1 d . . . . .
C30 C 0.5544(3) 0.5120(3) 0.6572(3) 0.0177(8) Uani 1 1 d . . . . .
C21 C 0.5103(4) 0.7956(3) 0.4480(3) 0.0208(9) Uani 1 1 d . . . . .
H21 H 0.496869 0.859314 0.404752 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5961(3) 0.6238(3) 0.4784(3) 0.0198(9) Uani 1 1 d . . . . .
H28 H 0.640556 0.571740 0.456019 0.024 Uiso 1 1 calc R U . . .
C20 C 0.4618(4) 0.7761(3) 0.5468(3) 0.0199(9) Uani 1 1 d . . . . .
C29 C 0.5453(3) 0.6073(3) 0.5772(3) 0.0182(8) Uani 1 1 d . . . . .
C22 C 0.5800(4) 0.7198(3) 0.4121(3) 0.0189(9) Uani 1 1 d . . . . .
C6 C 0.0498(4) 0.5301(3) 0.8032(3) 0.0230(9) Uani 1 1 d . . . . .
C14 C 0.6351(4) 0.6615(3) 0.8502(3) 0.0193(9) Uani 1 1 d . . . . .
N6 N 0.6075(4) 0.8372(3) 0.2494(3) 0.0359(10) Uani 1 1 d . . . . .
C15 C 0.3016(4) 0.8725(3) 0.7484(3) 0.0251(9) Uani 1 1 d . . . . .
H15 H 0.282305 0.847644 0.816693 0.030 Uiso 1 1 calc R U . . .
C33 C 0.5628(4) 0.3444(3) 0.8163(3) 0.0258(10) Uani 1 1 d . . . . .
H33 H 0.564926 0.287973 0.871096 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3910(3) 0.8479(3) 0.5979(3) 0.0187(8) Uani 1 1 d . . . . .
C1 C 0.0505(4) 0.5726(3) 0.7060(3) 0.0213(9) Uani 1 1 d . . . . .
C23 C 0.6377(4) 0.7444(3) 0.3048(3) 0.0203(9) Uani 1 1 d . . . . .
C8 C 0.7966(4) 0.7733(3) 0.7458(3) 0.0215(9) Uani 1 1 d . . . . .
C34 C 0.5037(4) 0.4339(3) 0.8269(3) 0.0212(9) Uani 1 1 d . . . . .
H34 H 0.466116 0.436681 0.889841 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6131(4) 0.4239(3) 0.6426(3) 0.0220(9) Uani 1 1 d . . . . .
H31 H 0.648760 0.421011 0.579435 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7568(4) 0.7059(3) 0.8388(3) 0.0193(8) Uani 1 1 d . . . . .
C7 C 0.1621(4) 0.5534(3) 0.8288(3) 0.0200(9) Uani 1 1 d . . . . .
C18 C 0.3571(4) 0.9473(3) 0.5494(3) 0.0240(9) Uani 1 1 d . . . . .
H18 H 0.376705 0.970981 0.481081 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2954(4) 1.0097(3) 0.6015(3) 0.0276(10) Uani 1 1 d . . . . .
H17 H 0.272143 1.076172 0.569626 0.033 Uiso 1 1 calc R U . . .
C5 C -0.0508(4) 0.4741(3) 0.8677(3) 0.0290(10) Uani 1 1 d . . . . .
H5 H -0.052655 0.445722 0.934341 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2677(4) 0.9719(3) 0.7042(3) 0.0288(10) Uani 1 1 d . . . . .
H16 H 0.226988 1.013289 0.741874 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8264(4) 0.6896(3) 0.9085(3) 0.0261(10) Uani 1 1 d . . . . .
H12 H 0.800060 0.645829 0.971775 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9749(4) 0.8066(3) 0.7879(3) 0.0305(10) Uani 1 1 d . . . . .
H10 H 1.048519 0.840603 0.772326 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6187(4) 0.3392(3) 0.7236(3) 0.0265(10) Uani 1 1 d . . . . .
H32 H 0.660007 0.279384 0.715198 0.032 Uiso 1 1 calc R U . . .
C24 C 0.7158(4) 0.6771(3) 0.2641(3) 0.0327(11) Uani 1 1 d . . . . .
H24 H 0.733944 0.612373 0.303494 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9368(4) 0.7404(3) 0.8813(3) 0.0311(10) Uani 1 1 d . . . . .
H11 H 0.985944 0.729754 0.926750 0.037 Uiso 1 1 calc R U . . .
C2 C -0.0452(4) 0.5638(3) 0.6654(3) 0.0323(11) Uani 1 1 d . . . . .
H2 H -0.042551 0.593507 0.598755 0.039 Uiso 1 1 calc R U . . .
C3 C -0.1460(4) 0.5082(3) 0.7291(4) 0.0339(11) Uani 1 1 d . . . . .
H3 H -0.213617 0.501137 0.705095 0.041 Uiso 1 1 calc R U . . .
C4 C -0.1476(4) 0.4625(3) 0.8290(3) 0.0314(11) Uani 1 1 d . . . . .
H4 H -0.214806 0.423708 0.869814 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9069(4) 0.8239(3) 0.7170(3) 0.0292(10) Uani 1 1 d . . . . .
H9 H 0.933824 0.867065 0.653502 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7378(5) 0.8027(3) 0.1066(3) 0.0346(11) Uani 1 1 d . . . . .
H26 H 0.771412 0.825193 0.039239 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6569(5) 0.8627(4) 0.1539(3) 0.0440(14) Uani 1 1 d . . . . .
H27 H 0.634678 0.926819 0.115718 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7669(4) 0.7066(4) 0.1643(3) 0.0385(12) Uani 1 1 d . . . . .
H25 H 0.820753 0.662119 0.136001 0.046 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 O7 2.174(2) . ?
Ru1 N5 2.063(3) . ?
Ru1 N4 1.921(3) . ?
Ru1 N1 2.121(3) . ?
Ru1 N3 2.059(3) . ?
Ru1 N2 2.114(3) . ?
S1 O1 1.426(3) . ?
S1 O2 1.426(3) . ?
S1 N1 1.645(3) . ?
S1 C1 1.764(4) . ?
S2 O5 1.423(3) . ?
S2 O4 1.426(3) . ?
S2 N2 1.650(3) . ?
S2 C8 1.756(4) . ?
O7 H7A 0.9167 . ?
O7 H7B 0.9138 . ?
O6 C14 1.227(4) . ?
O3 C7 1.237(4) . ?
N5 C30 1.386(5) . ?
N5 C34 1.342(5) . ?
N4 C20 1.356(5) . ?
N4 C29 1.362(5) . ?
N1 C7 1.370(5) . ?
N3 C15 1.342(5) . ?
N3 C19 1.360(5) . ?
N2 C14 1.369(5) . ?
C30 C29 1.475(5) . ?
C30 C31 1.372(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.370(5) . ?
C21 C22 1.397(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(5) . ?
C28 C22 1.399(5) . ?
C20 C19 1.479(5) . ?
C22 C23 1.492(5) . ?
C6 C1 1.363(6) . ?
C6 C7 1.483(5) . ?
C6 C5 1.392(5) . ?
C14 C13 1.494(5) . ?
N6 C23 1.340(5) . ?
N6 C27 1.322(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C33 C32 1.375(6) . ?
C19 C18 1.390(5) . ?
C1 C2 1.374(5) . ?
C23 C24 1.375(6) . ?
C8 C13 1.385(5) . ?
C8 C9 1.383(5) . ?
C34 H34 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.389(5) . ?
C13 C12 1.381(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.358(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.400(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(6) . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(6) . ?
C10 C9 1.381(6) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.380(6) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.389(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(6) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.367(6) . ?
C26 C25 1.383(6) . ?
C27 H27 0.9300 . ?
C25 H25 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
N5 Ru1 O7 101.65(11) . . ?
N5 Ru1 N1 89.55(12) . . ?
N5 Ru1 N2 89.28(12) . . ?
N4 Ru1 O7 177.56(12) . . ?
N4 Ru1 N5 80.43(13) . . ?
N4 Ru1 N1 92.91(12) . . ?
N4 Ru1 N3 80.06(13) . . ?
N4 Ru1 N2 93.40(12) . . ?
N1 Ru1 O7 88.40(11) . . ?
N3 Ru1 O7 97.86(11) . . ?
N3 Ru1 N5 160.49(12) . . ?
N3 Ru1 N1 91.10(12) . . ?
N3 Ru1 N2 92.21(12) . . ?
N2 Ru1 O7 85.38(11) . . ?
N2 Ru1 N1 173.30(12) . . ?
O1 S1 O2 116.68(17) . . ?
O1 S1 N1 110.93(17) . . ?
O1 S1 C1 112.17(18) . . ?
O2 S1 N1 110.04(17) . . ?
O2 S1 C1 109.00(18) . . ?
N1 S1 C1 96.10(18) . . ?
O5 S2 O4 116.2(2) . . ?
O5 S2 N2 109.73(17) . . ?
O5 S2 C8 110.16(19) . . ?
O4 S2 N2 111.69(18) . . ?
O4 S2 C8 110.98(19) . . ?
N2 S2 C8 96.29(18) . . ?
Ru1 O7 H7A 113.0 . . ?
Ru1 O7 H7B 112.7 . . ?
H7A O7 H7B 101.1 . . ?
C30 N5 Ru1 112.8(2) . . ?
C34 N5 Ru1 129.6(3) . . ?
C34 N5 C30 117.6(3) . . ?
C20 N4 Ru1 119.7(3) . . ?
C20 N4 C29 120.7(3) . . ?
C29 N4 Ru1 119.6(2) . . ?
S1 N1 Ru1 122.88(17) . . ?
C7 N1 Ru1 126.0(3) . . ?
C7 N1 S1 110.9(3) . . ?
C15 N3 Ru1 128.9(3) . . ?
C15 N3 C19 117.9(3) . . ?
C19 N3 Ru1 113.2(2) . . ?
S2 N2 Ru1 122.47(17) . . ?
C14 N2 Ru1 126.2(3) . . ?
C14 N2 S2 111.4(3) . . ?
N5 C30 C29 114.4(3) . . ?
C31 C30 N5 121.7(3) . . ?
C31 C30 C29 123.9(3) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C22 119.3(4) . . ?
C22 C28 H28 120.4 . . ?
N4 C20 C21 120.5(4) . . ?
N4 C20 C19 112.1(3) . . ?
C21 C20 C19 127.4(3) . . ?
N4 C29 C30 112.7(3) . . ?
N4 C29 C28 120.6(3) . . ?
C28 C29 C30 126.6(4) . . ?
C21 C22 C28 118.8(3) . . ?
C21 C22 C23 119.0(3) . . ?
C28 C22 C23 122.1(4) . . ?
C1 C6 C7 112.8(3) . . ?
C1 C6 C5 120.7(4) . . ?
C5 C6 C7 126.5(4) . . ?
O6 C14 N2 124.8(4) . . ?
O6 C14 C13 122.7(3) . . ?
N2 C14 C13 112.5(3) . . ?
C27 N6 C23 117.6(4) . . ?
N3 C15 H15 118.5 . . ?
N3 C15 C16 123.0(4) . . ?
C16 C15 H15 118.5 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.1(4) . . ?
C32 C33 H33 120.4 . . ?
N3 C19 C20 114.9(3) . . ?
N3 C19 C18 121.5(4) . . ?
C18 C19 C20 123.6(3) . . ?
C6 C1 S1 107.5(3) . . ?
C6 C1 C2 123.3(4) . . ?
C2 C1 S1 129.1(3) . . ?
N6 C23 C22 115.4(3) . . ?
N6 C23 C24 121.6(4) . . ?
C24 C23 C22 123.0(4) . . ?
C13 C8 S2 107.8(3) . . ?
C9 C8 S2 129.2(3) . . ?
C9 C8 C13 123.1(4) . . ?
N5 C34 C33 123.0(4) . . ?
N5 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(4) . . ?
C32 C31 H31 120.5 . . ?
C8 C13 C14 112.0(3) . . ?
C12 C13 C14 128.1(4) . . ?
C12 C13 C8 119.9(4) . . ?
O3 C7 N1 124.6(4) . . ?
O3 C7 C6 122.8(4) . . ?
N1 C7 C6 112.6(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C18 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C6 C5 H5 121.3 . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 H5 121.3 . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 122.0(4) . . ?
C9 C10 H10 119.0 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C1 C2 H2 121.8 . . ?
C1 C2 C3 116.5(4) . . ?
C3 C2 H2 121.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C8 C9 H9 122.0 . . ?
C10 C9 C8 116.1(4) . . ?
C10 C9 H9 122.0 . . ?
C27 C26 H26 121.8 . . ?
C27 C26 C25 116.3(4) . . ?
C25 C26 H26 121.8 . . ?
N6 C27 C26 125.5(4) . . ?
N6 C27 H27 117.3 . . ?
C26 C27 H27 117.3 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?

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 N5 C30 C29 -0.8(4) . . . . ?
Ru1 N5 C30 C31 179.4(3) . . . . ?
Ru1 N5 C34 C33 -178.2(3) . . . . ?
Ru1 N4 C20 C21 176.8(3) . . . . ?
Ru1 N4 C20 C19 -1.1(4) . . . . ?
Ru1 N4 C29 C30 2.6(4) . . . . ?
Ru1 N4 C29 C28 -176.6(3) . . . . ?
Ru1 N1 C7 O3 3.1(6) . . . . ?
Ru1 N1 C7 C6 -177.4(2) . . . . ?
Ru1 N3 C15 C16 -179.5(3) . . . . ?
Ru1 N3 C19 C20 -2.1(4) . . . . ?
Ru1 N3 C19 C18 178.3(3) . . . . ?
Ru1 N2 C14 O6 0.4(6) . . . . ?
Ru1 N2 C14 C13 -178.8(2) . . . . ?
S1 N1 C7 O3 178.2(3) . . . . ?
S1 N1 C7 C6 -2.3(4) . . . . ?
S1 C1 C2 C3 179.3(3) . . . . ?
S2 N2 C14 O6 -179.5(3) . . . . ?
S2 N2 C14 C13 1.3(4) . . . . ?
S2 C8 C13 C14 0.2(4) . . . . ?
S2 C8 C13 C12 -177.8(3) . . . . ?
S2 C8 C9 C10 177.8(3) . . . . ?
O6 C14 C13 C8 179.8(4) . . . . ?
O6 C14 C13 C12 -2.4(7) . . . . ?
O1 S1 N1 Ru1 -64.9(2) . . . . ?
O1 S1 N1 C7 119.8(3) . . . . ?
O1 S1 C1 C6 -118.8(3) . . . . ?
O1 S1 C1 C2 61.8(4) . . . . ?
O2 S1 N1 Ru1 65.7(2) . . . . ?
O2 S1 N1 C7 -109.6(3) . . . . ?
O2 S1 C1 C6 110.4(3) . . . . ?
O2 S1 C1 C2 -68.9(4) . . . . ?
O5 S2 N2 Ru1 65.0(2) . . . . ?
O5 S2 N2 C14 -115.1(3) . . . . ?
O5 S2 C8 C13 114.2(3) . . . . ?
O5 S2 C8 C9 -66.0(4) . . . . ?
N5 C30 C29 N4 -1.1(4) . . . . ?
N5 C30 C29 C28 178.1(3) . . . . ?
N5 C30 C31 C32 -1.8(5) . . . . ?
N4 C20 C19 N3 2.1(5) . . . . ?
N4 C20 C19 C18 -178.4(3) . . . . ?
O4 S2 N2 Ru1 -65.3(2) . . . . ?
O4 S2 N2 C14 114.6(3) . . . . ?
O4 S2 C8 C13 -115.7(3) . . . . ?
O4 S2 C8 C9 64.2(4) . . . . ?
N1 S1 C1 C6 -3.3(3) . . . . ?
N1 S1 C1 C2 177.4(4) . . . . ?
N3 C15 C16 C17 0.5(6) . . . . ?
N3 C19 C18 C17 1.6(6) . . . . ?
N2 S2 C8 C13 0.4(3) . . . . ?
N2 S2 C8 C9 -179.7(4) . . . . ?
N2 C14 C13 C8 -1.0(5) . . . . ?
N2 C14 C13 C12 176.9(4) . . . . ?
C30 N5 C34 C33 -0.1(5) . . . . ?
C30 C31 C32 C33 1.6(6) . . . . ?
C21 C20 C19 N3 -175.6(4) . . . . ?
C21 C20 C19 C18 4.0(6) . . . . ?
C21 C22 C23 N6 -5.8(5) . . . . ?
C21 C22 C23 C24 174.7(4) . . . . ?
C28 C22 C23 N6 175.8(4) . . . . ?
C28 C22 C23 C24 -3.7(6) . . . . ?
C20 N4 C29 C30 -179.5(3) . . . . ?
C20 N4 C29 C28 1.3(5) . . . . ?
C20 C21 C22 C28 1.7(5) . . . . ?
C20 C21 C22 C23 -176.8(3) . . . . ?
C20 C19 C18 C17 -178.0(4) . . . . ?
C29 N4 C20 C21 -1.1(5) . . . . ?
C29 N4 C20 C19 -179.0(3) . . . . ?
C29 C30 C31 C32 178.4(4) . . . . ?
C29 C28 C22 C21 -1.4(5) . . . . ?
C29 C28 C22 C23 177.0(3) . . . . ?
C22 C21 C20 N4 -0.4(5) . . . . ?
C22 C21 C20 C19 177.1(3) . . . . ?
C22 C28 C29 N4 0.0(5) . . . . ?
C22 C28 C29 C30 -179.1(3) . . . . ?
C22 C23 C24 C25 -178.9(4) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C6 C5 C4 C3 -2.0(7) . . . . ?
C14 C13 C12 C11 -179.2(4) . . . . ?
N6 C23 C24 C25 1.7(7) . . . . ?
C15 N3 C19 C20 177.3(3) . . . . ?
C15 N3 C19 C18 -2.3(5) . . . . ?
C19 N3 C15 C16 1.2(6) . . . . ?
C19 C18 C17 C16 0.2(6) . . . . ?
C1 S1 N1 Ru1 178.5(2) . . . . ?
C1 S1 N1 C7 3.2(3) . . . . ?
C1 C6 C7 O3 179.3(4) . . . . ?
C1 C6 C7 N1 -0.2(5) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C23 N6 C27 C26 -0.8(8) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C8 S2 N2 Ru1 179.1(2) . . . . ?
C8 S2 N2 C14 -1.0(3) . . . . ?
C8 C13 C12 C11 -1.5(6) . . . . ?
C34 N5 C30 C29 -179.2(3) . . . . ?
C34 N5 C30 C31 1.0(5) . . . . ?
C34 C33 C32 C31 -0.8(6) . . . . ?
C31 C30 C29 N4 178.7(3) . . . . ?
C31 C30 C29 C28 -2.1(6) . . . . ?
C13 C8 C9 C10 -2.4(6) . . . . ?
C13 C12 C11 C10 1.1(6) . . . . ?
C7 C6 C1 S1 2.4(4) . . . . ?
C7 C6 C1 C2 -178.2(4) . . . . ?
C7 C6 C5 C4 179.0(4) . . . . ?
C18 C17 C16 C15 -1.3(6) . . . . ?
C5 C6 C1 S1 -179.4(3) . . . . ?
C5 C6 C1 C2 0.0(7) . . . . ?
C5 C6 C7 O3 1.1(7) . . . . ?
C5 C6 C7 N1 -178.3(4) . . . . ?
C32 C33 C34 N5 0.0(6) . . . . ?
C11 C10 C9 C8 1.8(7) . . . . ?
C2 C3 C4 C5 2.1(7) . . . . ?
C9 C8 C13 C14 -179.7(4) . . . . ?
C9 C8 C13 C12 2.3(6) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C27 N6 C23 C22 179.6(4) . . . . ?
C27 N6 C23 C24 -0.9(6) . . . . ?
C27 C26 C25 C24 -0.8(7) . . . . ?
C25 C26 C27 N6 1.7(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 716Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C4H10O] per Formula Unit 
which account for 42 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 -0.422 -0.530 -0.140 716.4 46.3 '1 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
