# 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_svpncnap
_database_code_depnum_ccdc_archive 'CCDC 2085269'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2020-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H40 Cl2 N2 O Ru S'
_chemical_formula_sum            'C30 H40 Cl2 N2 O Ru S'
_chemical_formula_weight         648.67
_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'
Cl Cl 0.1484 0.1585 '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                   10.4538(10)
_cell_length_b                   16.6161(15)
_cell_length_c                   18.7518(17)
_cell_angle_alpha                112.455(3)
_cell_angle_beta                 95.919(3)
_cell_angle_gamma                91.536(3)
_cell_volume                     2986.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.056
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1017 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.9095. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.153
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            223947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12502
_reflns_number_total             13730
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       'APEX 3 (Bruker AXS)'
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13730
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.074
_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)+(0.0249P)²+5.3126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13B-C15B = C14B-C16B = C15B-C17B = C16B-C18B = C17B-C19B = C18B-C20B = C19B-
 C21B = C13C-C15C = C14C-C16C = C15C-C17C = C16C-C18C = C17C-C19C = C18C-C20C =
 C19C-C21C
 2.5 with sigma of 0.005
 C15-C17 = C16-C18 = C17-C19 = C18-C20 = C19-C21 = C15A-C17A = C16A-C18A =
 C17A-C19A = C18A-C20A = C19A-C21A
 2.5 with sigma of 0.005
 C13B-O1B \\sim C13C-O1C
 with sigma of 0.005
 C13B-C14B \\sim C14B-C15B \\sim C15B-C16B \\sim C16B-C17B \\sim C17B-C18B
\\sim C18B-C19B \\sim C19B-
 C20B \\sim C20B-C21B \\sim C13C-C14C \\sim C14C-C15C \\sim C15C-C16C \\sim
C16C-C17C \\sim C17C-C18C ~
 C18C-C19C \\sim C19C-C20C \\sim C20C-C21C
 with sigma of 0.005
 C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19 \\sim C19-C20 \\sim C20-C21
\\sim C15A-C16A \\sim C16A-
 C17A \\sim C17A-C18A \\sim C18A-C19A \\sim C19A-C20A \\sim C20A-C21A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
O1B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim C18B \\sim
C19B \\sim C20B \\sim C21B: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1B) = Uanis(O1C)
Uanis(C13B) = Uanis(C13C)
Uanis(C15C) = Uanis(C15B)
Uanis(C16C) = Uanis(C16B)
Uanis(C17C) = Uanis(C17B)
Uanis(C18C) = Uanis(C18B)
Uanis(C19B) = Uanis(C19C)
Uanis(C20B) = Uanis(C20C)
Uanis(C21C) = Uanis(C21B)
Uanis(C21) = Uanis(C21A)
Uanis(C20) = Uanis(C20A)
Uanis(C19) = Uanis(C19A)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C15) = Uanis(C15A)
Uanis(C14C) = Uanis(C14B)
4. Rigid body (RIGU) restrains
 O1B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C15, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{O1B, C13B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B} sigma for 1-2:
0.005, 1-3: 0.04
as
{O1C, C13C, C14C, C15C, C16C, C17C, C18C, C19C, C20C, C21C}
6. Others
 Sof(H2BA)=Sof(O1C)=Sof(C13C)=Sof(C14C)=Sof(H14C)=Sof(H14D)=Sof(C15C)=
 Sof(H15C)=Sof(H15D)=Sof(C16C)=Sof(H16C)=Sof(H16D)=Sof(C17C)=Sof(H17C)=
 Sof(H17D)=Sof(C18C)=Sof(H18C)=Sof(H18D)=Sof(C19C)=Sof(H19C)=Sof(H19D)=
 Sof(C20C)=Sof(H20C)=Sof(H20D)=Sof(C21C)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H2B)=Sof(O1B)=Sof(C13B)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(C15B)=Sof(H15A)=
 Sof(H15B)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C19B)=Sof(H19A)=Sof(H19B)=Sof(C20B)=
 Sof(H20A)=Sof(H20B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Sof(H14G)=Sof(H14H)=Sof(C15A)=Sof(H15G)=Sof(H15H)=Sof(C16A)=Sof(H16G)=
 Sof(H16H)=Sof(C17A)=Sof(H17G)=Sof(H17H)=Sof(C18A)=Sof(H18G)=Sof(H18H)=
 Sof(C19A)=Sof(H19G)=Sof(H19H)=Sof(C20A)=Sof(H20G)=Sof(H20H)=Sof(C21A)=
 Sof(H21J)=Sof(H21K)=Sof(H21L)=1-FVAR(2)
 Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15E)=Sof(H15F)=Sof(C16)=Sof(H16E)=Sof(H16F)=
 Sof(C17)=Sof(H17E)=Sof(H17F)=Sof(C18)=Sof(H18E)=Sof(H18F)=Sof(C19)=Sof(H19E)=
 Sof(H19F)=Sof(C20)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 FVAR(2)
 Fixed U11: C14(0.051277)
 Fixed U12: C14(0.010607)
 Fixed U13: C14(0.016499)
 Fixed U22: C14(0.060761)
 Fixed U23: C14(-0.002736)
 Fixed U33: C14(0.02717)
7.a Ternary CH refined with riding coordinates:
 C28(H28), C28B(H28B)
7.b Secondary CH2 refined with riding coordinates:
 C14(H14E,H14F), C14(H14G,H14H), C15(H15E,H15F), C16(H16E,H16F), C17(H17E,
 H17F), C18(H18E,H18F), C19(H19E,H19F), C20(H20E,H20F), C15A(H15G,H15H),
 C16A(H16G,H16H), C17A(H17G,H17H), C18A(H18G,H18H), C19A(H19G,H19H), C20A(H20G,
 H20H), C14B(H14A,H14B), C15B(H15A,H15B), C16B(H16A,H16B), C17B(H17A,H17B),
 C18B(H18A,H18B), C19B(H19A,H19B), C20B(H20A,H20B), C14C(H14C,H14D), C15C(H15C,
 H15D), C16C(H16C,H16D), C17C(H17C,H17D), C18C(H18C,H18D), C19C(H19C,H19D),
 C20C(H20C,H20D)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C23(H23), C24(H24), C26(H26), C27(H27), N1B(H1B), N2B(H2B), N2B(H2BA),
 C4B(H4B), C5B(H5B), C6B(H6B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B),
 C23B(H23B), C24B(H24B), C26B(H26B), C27B(H27B)
7.d Idealised Me refined as rotating group:
 C21(H21G,H21H,H21I), C21A(H21J,H21K,H21L), C29(H29D,H29E,H29F), C30(H30D,H30E,
 H30F), C31(H31D,H31E,H31F), C21B(H21A,H21B,H21C), C21C(H21D,H21E,H21F),
 C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C), C31B(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.41752(2) 0.15771(2) 0.10606(2) 0.01617(4) Uani 1 1 d . . . . .
Cl1 Cl 0.64363(5) 0.16997(3) 0.08905(3) 0.02211(10) Uani 1 1 d . . . . .
Cl2 Cl 0.36663(5) 0.16000(3) -0.02241(3) 0.02273(10) Uani 1 1 d . . . . .
S1 S 0.40722(5) 0.31451(3) 0.16452(3) 0.01928(10) Uani 1 1 d . . . . .
O1 O 0.7019(2) 0.43937(15) 0.06998(13) 0.0577(7) Uani 1 1 d . . . . .
N1 N 0.53930(18) 0.45759(12) 0.17082(10) 0.0225(4) Uani 1 1 d . . . . .
H1 H 0.589272 0.482438 0.148905 0.027 Uiso 1 1 calc R . . . .
N2 N 0.5530(2) 0.33313(13) 0.06275(11) 0.0262(4) Uani 1 1 d . . . . .
H2 H 0.515920 0.281773 0.031637 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5049(2) 0.37294(14) 0.13203(12) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.5032(2) 0.51192(13) 0.24435(12) 0.0203(4) Uani 1 1 d . . . . .
C4 C 0.3764(2) 0.51815(14) 0.25564(13) 0.0230(4) Uani 1 1 d . . . . .
H4 H 0.311554 0.486284 0.214138 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3410(2) 0.57151(14) 0.32839(13) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.252580 0.574274 0.336101 0.030 Uiso 1 1 calc R . . . .
C6 C 0.4333(2) 0.61937(14) 0.38801(13) 0.0244(4) Uani 1 1 d . . . . .
H6 H 0.408613 0.654648 0.437114 0.029 Uiso 1 1 calc R . . . .
C7 C 0.5649(2) 0.61669(14) 0.37705(13) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.6026(2) 0.56206(14) 0.30397(13) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.6621(3) 0.66709(17) 0.43802(15) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.638363 0.702951 0.487210 0.042 Uiso 1 1 calc R . . . .
C10 C 0.7885(3) 0.6645(2) 0.42667(17) 0.0466(7) Uani 1 1 d . . . . .
H10 H 0.852242 0.699105 0.467711 0.056 Uiso 1 1 calc R . . . .
C11 C 0.8255(3) 0.6108(2) 0.35441(18) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.914192 0.609610 0.347239 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7354(2) 0.56046(17) 0.29440(15) 0.0318(5) Uani 1 1 d . . . . .
H12 H 0.761961 0.524268 0.246145 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6538(3) 0.36513(18) 0.03655(15) 0.0367(6) Uani 1 1 d . . . . .
C14 C 0.7003(3) 0.3005(2) -0.03583(16) 0.046 Uani 1 1 d . . . . .
H14E H 0.774009 0.328862 -0.048721 0.056 Uiso 0.680(3) 1 calc R . P A 1
H14F H 0.732193 0.250569 -0.024481 0.056 Uiso 0.680(3) 1 calc R . P A 1
H14G H 0.789301 0.287721 -0.022096 0.056 Uiso 0.320(3) 1 calc R . P A 2
H14H H 0.645377 0.245362 -0.053370 0.056 Uiso 0.320(3) 1 calc R . P A 2
C15 C 0.6012(4) 0.2667(3) -0.1047(2) 0.0383(8) Uani 0.680(3) 1 d D U P A 1
H15E H 0.536050 0.228975 -0.094986 0.046 Uiso 0.680(3) 1 calc R . P A 1
H15F H 0.643149 0.229137 -0.149614 0.046 Uiso 0.680(3) 1 calc R . P A 1
C16 C 0.5318(4) 0.3326(3) -0.1276(2) 0.0445(9) Uani 0.680(3) 1 d D U P A 1
H16E H 0.507734 0.378938 -0.080185 0.053 Uiso 0.680(3) 1 calc R . P A 1
H16F H 0.591702 0.360213 -0.150650 0.053 Uiso 0.680(3) 1 calc R . P A 1
C17 C 0.4130(4) 0.2959(3) -0.1843(2) 0.0514(10) Uani 0.680(3) 1 d D U P A 1
H17E H 0.354675 0.266880 -0.161589 0.062 Uiso 0.680(3) 1 calc R . P A 1
H17F H 0.368283 0.345059 -0.190511 0.062 Uiso 0.680(3) 1 calc R . P A 1
C18 C 0.4332(4) 0.2324(3) -0.2628(2) 0.0537(10) Uani 0.680(3) 1 d D U P A 1
H18E H 0.480571 0.184156 -0.256829 0.064 Uiso 0.680(3) 1 calc R . P A 1
H18F H 0.488100 0.261959 -0.286814 0.064 Uiso 0.680(3) 1 calc R . P A 1
C19 C 0.3118(4) 0.1946(3) -0.3168(2) 0.0608(11) Uani 0.680(3) 1 d D U P A 1
H19E H 0.259599 0.161990 -0.294062 0.073 Uiso 0.680(3) 1 calc R . P A 1
H19F H 0.261777 0.243195 -0.319684 0.073 Uiso 0.680(3) 1 calc R . P A 1
C20 C 0.3294(6) 0.1351(3) -0.3973(2) 0.0702(13) Uani 0.680(3) 1 d D U P A 1
H20E H 0.386404 0.166221 -0.418921 0.084 Uiso 0.680(3) 1 calc R . P A 1
H20F H 0.244657 0.121559 -0.429762 0.084 Uiso 0.680(3) 1 calc R . P A 1
C21 C 0.3853(8) 0.0514(4) -0.4036(4) 0.0848(18) Uani 0.680(3) 1 d D U P A 1
H21G H 0.388966 0.014896 -0.458439 0.127 Uiso 0.680(3) 1 calc GR . P A 1
H21H H 0.331111 0.020630 -0.381018 0.127 Uiso 0.680(3) 1 calc GR . P A 1
H21I H 0.472510 0.063657 -0.375414 0.127 Uiso 0.680(3) 1 calc GR . P A 1
C15A C 0.6998(7) 0.3279(6) -0.0991(4) 0.0383(8) Uani 0.320(3) 1 d D . P A 2
H15G H 0.722043 0.277782 -0.144391 0.046 Uiso 0.320(3) 1 calc R . P A 2
H15H H 0.770575 0.374060 -0.085280 0.046 Uiso 0.320(3) 1 calc R . P A 2
C16A C 0.5811(7) 0.3618(4) -0.1255(5) 0.0445(9) Uani 0.320(3) 1 d D . P A 2
H16G H 0.548622 0.404997 -0.079221 0.053 Uiso 0.320(3) 1 calc R . P A 2
H16H H 0.604681 0.392962 -0.158446 0.053 Uiso 0.320(3) 1 calc R . P A 2
C17A C 0.4745(7) 0.2944(6) -0.1698(4) 0.0514(10) Uani 0.320(3) 1 d D . P A 2
H17G H 0.394692 0.324188 -0.173206 0.062 Uiso 0.320(3) 1 calc R . P A 2
H17H H 0.459838 0.257345 -0.140422 0.062 Uiso 0.320(3) 1 calc R . P A 2
C18A C 0.4976(8) 0.2370(7) -0.2501(4) 0.0537(10) Uani 0.320(3) 1 d D . P A 2
H18G H 0.575778 0.205637 -0.246757 0.064 Uiso 0.320(3) 1 calc R . P A 2
H18H H 0.514953 0.274092 -0.279142 0.064 Uiso 0.320(3) 1 calc R . P A 2
C19A C 0.3881(8) 0.1715(7) -0.2948(4) 0.0608(11) Uani 0.320(3) 1 d D . P A 2
H19G H 0.372251 0.133107 -0.266706 0.073 Uiso 0.320(3) 1 calc R . P A 2
H19H H 0.309275 0.202550 -0.297159 0.073 Uiso 0.320(3) 1 calc R . P A 2
C20A C 0.4119(10) 0.1162(8) -0.3758(5) 0.0702(13) Uani 0.320(3) 1 d D . P A 2
H20G H 0.492927 0.087302 -0.373503 0.084 Uiso 0.320(3) 1 calc R . P A 2
H20H H 0.423688 0.154330 -0.404594 0.084 Uiso 0.320(3) 1 calc R . P A 2
C21A C 0.3052(12) 0.0478(8) -0.4196(6) 0.0848(18) Uani 0.320(3) 1 d D . P A 2
H21J H 0.320514 0.019734 -0.474064 0.127 Uiso 0.320(3) 1 calc GR . P A 2
H21K H 0.222879 0.075016 -0.416809 0.127 Uiso 0.320(3) 1 calc GR . P A 2
H21L H 0.302500 0.003955 -0.396563 0.127 Uiso 0.320(3) 1 calc GR . P A 2
C22 C 0.2240(2) 0.10598(14) 0.11088(13) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.2835(2) 0.15822(14) 0.18666(12) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.239943 0.205548 0.218786 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4070(2) 0.14171(14) 0.21606(12) 0.0211(4) Uani 1 1 d . . . . .
H24 H 0.443525 0.177060 0.267568 0.025 Uiso 1 1 calc R . . . .
C25 C 0.4750(2) 0.07316(14) 0.16901(12) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.4168(2) 0.02003(13) 0.09236(12) 0.0213(4) Uani 1 1 d . . . . .
H26 H 0.460706 -0.026921 0.060031 0.026 Uiso 1 1 calc R . . . .
C27 C 0.2948(2) 0.03695(13) 0.06461(12) 0.0215(4) Uani 1 1 d . . . . .
H27 H 0.258094 0.001187 0.013239 0.026 Uiso 1 1 calc R . . . .
C28 C 0.0911(2) 0.12139(15) 0.07971(14) 0.0271(5) Uani 1 1 d . . . . .
H28 H 0.073832 0.081843 0.023518 0.032 Uiso 1 1 calc R . . . .
C29 C 0.0789(2) 0.21464(16) 0.08580(15) 0.0318(5) Uani 1 1 d . . . . .
H29D H 0.096402 0.254722 0.140447 0.048 Uiso 1 1 calc GR . . . .
H29E H -0.008629 0.220635 0.065024 0.048 Uiso 1 1 calc GR . . . .
H29F H 0.141158 0.228715 0.055873 0.048 Uiso 1 1 calc GR . . . .
C30 C -0.0099(2) 0.09576(17) 0.12328(17) 0.0346(6) Uani 1 1 d . . . . .
H30D H -0.004797 0.034185 0.115387 0.052 Uiso 1 1 calc GR . . . .
H30E H -0.096378 0.104686 0.103178 0.052 Uiso 1 1 calc GR . . . .
H30F H 0.007263 0.132130 0.178935 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.6066(2) 0.05643(16) 0.19876(15) 0.0287(5) Uani 1 1 d . . . . .
H31D H 0.661210 0.039766 0.156675 0.043 Uiso 1 1 calc GR . . . .
H31E H 0.598860 0.009085 0.217418 0.043 Uiso 1 1 calc GR . . . .
H31F H 0.645376 0.109538 0.241583 0.043 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.79076(2) 0.31457(2) 0.39479(2) 0.02013(5) Uani 1 1 d . . . . .
Cl1B Cl 0.87395(5) 0.36207(5) 0.53073(3) 0.03682(15) Uani 1 1 d . . . . .
Cl2B Cl 0.61960(5) 0.22383(3) 0.41366(3) 0.02538(11) Uani 1 1 d . . . . .
S1B S 0.92945(7) 0.19493(5) 0.36238(4) 0.03603(15) Uani 1 1 d . . . . .
N1B N 1.0194(2) 0.08040(17) 0.41800(13) 0.0412(6) Uani 1 1 d . . . . .
H1B H 1.017529 0.054144 0.450747 0.049 Uiso 1 1 calc R . . . .
N2B N 0.8605(2) 0.16010(18) 0.48171(13) 0.0462(7) Uani 1 1 d . . . . .
H2B H 0.806372 0.200520 0.484449 0.055 Uiso 0.531(4) 1 calc R . P B 1
H2BA H 0.801434 0.196742 0.481438 0.055 Uiso 0.469(4) 1 calc R . P B 2
C2B C 0.9371(3) 0.1416(2) 0.42384(15) 0.0401(7) Uani 1 1 d . . . . .
C3B C 1.1112(3) 0.05342(17) 0.36279(15) 0.0331(5) Uani 1 1 d . . . . .
C4B C 1.2372(3) 0.07756(19) 0.38682(18) 0.0410(6) Uani 1 1 d . . . . .
H4B H 1.262776 0.117609 0.438672 0.049 Uiso 1 1 calc R . . . .
C5B C 1.3322(3) 0.0449(2) 0.3369(3) 0.0566(10) Uani 1 1 d . . . . .
H5B H 1.420595 0.063535 0.354491 0.068 Uiso 1 1 calc R . . . .
C6B C 1.2943(3) -0.0151(2) 0.2617(2) 0.0511(8) Uani 1 1 d . . . . .
H6B H 1.357462 -0.039180 0.227948 0.061 Uiso 1 1 calc R . . . .
C7B C 1.1646(3) -0.03989(16) 0.23555(17) 0.0388(6) Uani 1 1 d . . . . .
C8B C 1.0692(3) -0.00592(16) 0.28658(16) 0.0342(5) Uani 1 1 d . . . . .
C9B C 1.1175(4) -0.0993(2) 0.1582(2) 0.0565(10) Uani 1 1 d . . . . .
H9B H 1.178148 -0.122395 0.122427 0.068 Uiso 1 1 calc R . . . .
C10B C 0.9914(5) -0.1239(2) 0.1336(2) 0.0675(11) Uani 1 1 d . . . . .
H10B H 0.964682 -0.163701 0.081783 0.081 Uiso 1 1 calc R . . . .
C11B C 0.9033(4) -0.0916(2) 0.18339(19) 0.0585(10) Uani 1 1 d . . . . .
H11B H 0.814845 -0.109623 0.165391 0.070 Uiso 1 1 calc R . . . .
C12B C 0.9357(3) -0.03474(18) 0.25765(16) 0.0378(6) Uani 1 1 d . . . . .
H12B H 0.870681 -0.013790 0.290726 0.045 Uiso 1 1 calc R . . . .
O1B O 0.9496(7) 0.0860(5) 0.5482(6) 0.0465(16) Uani 0.531(4) 1 d D U P B 1
C13B C 0.8565(16) 0.1257(10) 0.5342(4) 0.0528(10) Uani 0.531(4) 1 d D U P B 1
C14B C 0.7577(9) 0.1541(6) 0.5883(4) 0.0607(11) Uani 0.531(4) 1 d D U P B 1
H14A H 0.679710 0.165239 0.559767 0.073 Uiso 0.531(4) 1 calc R . P B 1
H14B H 0.734056 0.104957 0.603087 0.073 Uiso 0.531(4) 1 calc R . P B 1
C15B C 0.7929(6) 0.2313(5) 0.6594(3) 0.0725(14) Uani 0.531(4) 1 d D U P B 1
H15A H 0.724695 0.236327 0.693508 0.087 Uiso 0.531(4) 1 calc R . P B 1
H15B H 0.791178 0.282960 0.645309 0.087 Uiso 0.531(4) 1 calc R . P B 1
C16B C 0.9176(6) 0.2369(5) 0.7057(3) 0.0694(13) Uani 0.531(4) 1 d D U P B 1
H16A H 0.986862 0.247023 0.677154 0.083 Uiso 0.531(4) 1 calc R . P B 1
H16B H 0.929109 0.179738 0.709693 0.083 Uiso 0.531(4) 1 calc R . P B 1
C17B C 0.9346(6) 0.3054(5) 0.7849(3) 0.0735(14) Uani 0.531(4) 1 d D U P B 1
H17A H 0.907499 0.360625 0.781541 0.088 Uiso 0.531(4) 1 calc R . P B 1
H17B H 0.875579 0.289335 0.816115 0.088 Uiso 0.531(4) 1 calc R . P B 1
C18B C 1.0657(6) 0.3220(6) 0.8270(3) 0.0741(15) Uani 0.531(4) 1 d D U P B 1
H18A H 1.121611 0.348639 0.801242 0.089 Uiso 0.531(4) 1 calc R . P B 1
H18B H 1.099195 0.265163 0.822074 0.089 Uiso 0.531(4) 1 calc R . P B 1
C19B C 1.0775(10) 0.3791(7) 0.9107(4) 0.0713(12) Uani 0.531(4) 1 d D U P B 1
H19A H 1.060633 0.439183 0.915384 0.086 Uiso 0.531(4) 1 calc R . P B 1
H19B H 1.009439 0.359170 0.934469 0.086 Uiso 0.531(4) 1 calc R . P B 1
C20B C 1.2025(7) 0.3825(6) 0.9560(4) 0.0729(15) Uani 0.531(4) 1 d D U P B 1
H20A H 1.268815 0.409151 0.936063 0.087 Uiso 0.531(4) 1 calc R . P B 1
H20B H 1.224244 0.321765 0.945792 0.087 Uiso 0.531(4) 1 calc R . P B 1
C21B C 1.2121(14) 0.4305(10) 1.0408(4) 0.089(3) Uani 0.531(4) 1 d D U P B 1
H21A H 1.203935 0.492718 1.052468 0.134 Uiso 0.531(4) 1 calc GR . P B 1
H21B H 1.295807 0.422532 1.065024 0.134 Uiso 0.531(4) 1 calc GR . P B 1
H21C H 1.142884 0.408099 1.061224 0.134 Uiso 0.531(4) 1 calc GR . P B 1
O1C O 0.9132(9) 0.0591(6) 0.5384(7) 0.0465(16) Uani 0.469(4) 1 d D . P B 2
C13C C 0.8621(19) 0.1282(11) 0.5439(5) 0.0528(10) Uani 0.469(4) 1 d D . P B 2
C14C C 0.7756(10) 0.1735(7) 0.6025(5) 0.0607(11) Uani 0.469(4) 1 d D . P B 2
H14C H 0.731727 0.217160 0.586618 0.073 Uiso 0.469(4) 1 calc R . P B 2
H14D H 0.708422 0.130158 0.602105 0.073 Uiso 0.469(4) 1 calc R . P B 2
C15C C 0.8401(8) 0.2182(4) 0.6829(4) 0.0725(14) Uani 0.469(4) 1 d D . P B 2
H15C H 0.773124 0.238704 0.718198 0.087 Uiso 0.469(4) 1 calc R . P B 2
H15D H 0.887776 0.175175 0.697842 0.087 Uiso 0.469(4) 1 calc R . P B 2
C16C C 0.9307(7) 0.2933(5) 0.6950(3) 0.0694(13) Uani 0.469(4) 1 d D . P B 2
H16C H 1.012146 0.270364 0.675469 0.083 Uiso 0.469(4) 1 calc R . P B 2
H16D H 0.894068 0.324081 0.662519 0.083 Uiso 0.469(4) 1 calc R . P B 2
C17C C 0.9621(8) 0.3579(4) 0.7753(3) 0.0735(14) Uani 0.469(4) 1 d D . P B 2
H17C H 1.021536 0.404810 0.774431 0.088 Uiso 0.469(4) 1 calc R . P B 2
H17D H 0.881787 0.384623 0.793299 0.088 Uiso 0.469(4) 1 calc R . P B 2
C18C C 1.0209(11) 0.3257(6) 0.8330(4) 0.0741(15) Uani 0.469(4) 1 d D . P B 2
H18C H 1.091474 0.289289 0.810651 0.089 Uiso 0.469(4) 1 calc R . P B 2
H18D H 0.955217 0.287259 0.841386 0.089 Uiso 0.469(4) 1 calc R . P B 2
C19C C 1.0739(15) 0.3927(6) 0.9099(5) 0.0713(12) Uani 0.469(4) 1 d D . P B 2
H19C H 1.141604 0.430314 0.902097 0.086 Uiso 0.469(4) 1 calc R . P B 2
H19D H 1.004152 0.430067 0.932190 0.086 Uiso 0.469(4) 1 calc R . P B 2
C20C C 1.1292(10) 0.3573(6) 0.9665(4) 0.0729(15) Uani 0.469(4) 1 d D . P B 2
H20C H 1.062578 0.316883 0.971386 0.087 Uiso 0.469(4) 1 calc R . P B 2
H20D H 1.201511 0.322413 0.944818 0.087 Uiso 0.469(4) 1 calc R . P B 2
C21C C 1.1768(18) 0.4211(11) 1.0449(5) 0.089(3) Uani 0.469(4) 1 d D . P B 2
H21D H 1.234192 0.466415 1.041035 0.134 Uiso 0.469(4) 1 calc GR . P B 2
H21E H 1.224291 0.391360 1.074427 0.134 Uiso 0.469(4) 1 calc GR . P B 2
H21F H 1.103656 0.447838 1.071642 0.134 Uiso 0.469(4) 1 calc GR . P B 2
C22B C 0.8998(2) 0.37141(15) 0.32948(13) 0.0253(5) Uani 1 1 d . . . . .
C23B C 0.7962(2) 0.31289(14) 0.27862(12) 0.0209(4) Uani 1 1 d . . . . .
H23B H 0.813954 0.267414 0.232147 0.025 Uiso 1 1 calc R . . . .
C24B C 0.6691(2) 0.32173(14) 0.29639(12) 0.0202(4) Uani 1 1 d . . . . .
H24B H 0.602090 0.281540 0.262189 0.024 Uiso 1 1 calc R . . . .
C25B C 0.6385(2) 0.39027(14) 0.36518(13) 0.0222(4) Uani 1 1 d . . . . .
C26B C 0.7399(2) 0.44753(15) 0.41502(14) 0.0263(5) Uani 1 1 d . . . . .
H26B H 0.722075 0.493360 0.461226 0.032 Uiso 1 1 calc R . . . .
C27B C 0.8696(2) 0.43804(15) 0.39741(14) 0.0300(5) Uani 1 1 d . . . . .
H27B H 0.936713 0.477489 0.432249 0.036 Uiso 1 1 calc R . . . .
C28B C 1.0353(2) 0.36057(17) 0.30729(16) 0.0372(6) Uani 1 1 d . . . . .
H28B H 1.042076 0.297450 0.274941 0.045 Uiso 1 1 calc R . . . .
C29B C 1.1392(2) 0.3874(2) 0.3771(2) 0.0592(10) Uani 1 1 d . . . . .
H29A H 1.142029 0.450695 0.406114 0.089 Uiso 1 1 calc GR . . . .
H29B H 1.223098 0.371314 0.359091 0.089 Uiso 1 1 calc GR . . . .
H29C H 1.119125 0.357453 0.411071 0.089 Uiso 1 1 calc GR . . . .
C30B C 1.0539(3) 0.41239(19) 0.2565(2) 0.0519(9) Uani 1 1 d . . . . .
H30A H 0.987345 0.392051 0.211431 0.078 Uiso 1 1 calc GR . . . .
H30B H 1.139261 0.403712 0.238668 0.078 Uiso 1 1 calc GR . . . .
H30C H 1.047021 0.474589 0.286863 0.078 Uiso 1 1 calc GR . . . .
C31B C 0.5031(2) 0.39695(16) 0.38555(14) 0.0263(5) Uani 1 1 d . . . . .
H31A H 0.461020 0.338231 0.369224 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.455141 0.429356 0.358873 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.504744 0.427633 0.441884 0.040 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 Cl1 2.4310(6) . ?
Ru1 Cl2 2.4280(6) . ?
Ru1 S1 2.4205(6) . ?
Ru1 C22 2.201(2) . ?
Ru1 C23 2.162(2) . ?
Ru1 C24 2.191(2) . ?
Ru1 C25 2.212(2) . ?
Ru1 C26 2.202(2) . ?
Ru1 C27 2.178(2) . ?
S1 C2 1.698(2) . ?
O1 C13 1.216(3) . ?
N1 H1 0.8800 . ?
N1 C2 1.332(3) . ?
N1 C3 1.426(3) . ?
N2 H2 0.8800 . ?
N2 C2 1.369(3) . ?
N2 C13 1.382(3) . ?
C3 C4 1.364(3) . ?
C3 C8 1.423(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.411(3) . ?
C7 C8 1.428(3) . ?
C7 C9 1.423(3) . ?
C8 C12 1.418(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.510(3) . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C14 H14G 0.9900 . ?
C14 H14H 0.9900 . ?
C14 C15 1.482(5) . ?
C14 C15A 1.424(8) . ?
C15 H15E 0.9900 . ?
C15 H15F 0.9900 . ?
C15 C16 1.500(3) . ?
C16 H16E 0.9900 . ?
C16 H16F 0.9900 . ?
C16 C17 1.496(3) . ?
C17 H17E 0.9900 . ?
C17 H17F 0.9900 . ?
C17 C18 1.489(3) . ?
C18 H18E 0.9900 . ?
C18 H18F 0.9900 . ?
C18 C19 1.495(4) . ?
C19 H19E 0.9900 . ?
C19 H19F 0.9900 . ?
C19 C20 1.489(3) . ?
C20 H20E 0.9900 . ?
C20 H20F 0.9900 . ?
C20 C21 1.490(4) . ?
C21 H21G 0.9800 . ?
C21 H21H 0.9800 . ?
C21 H21I 0.9800 . ?
C15A H15G 0.9900 . ?
C15A H15H 0.9900 . ?
C15A C16A 1.492(4) . ?
C16A H16G 0.9900 . ?
C16A H16H 0.9900 . ?
C16A C17A 1.489(4) . ?
C17A H17G 0.9900 . ?
C17A H17H 0.9900 . ?
C17A C18A 1.491(4) . ?
C18A H18G 0.9900 . ?
C18A H18H 0.9900 . ?
C18A C19A 1.496(4) . ?
C19A H19G 0.9900 . ?
C19A H19H 0.9900 . ?
C19A C20A 1.495(4) . ?
C20A H20G 0.9900 . ?
C20A H20H 0.9900 . ?
C20A C21A 1.496(4) . ?
C21A H21J 0.9800 . ?
C21A H21K 0.9800 . ?
C21A H21L 0.9800 . ?
C22 C23 1.416(3) . ?
C22 C27 1.426(3) . ?
C22 C28 1.518(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.426(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(3) . ?
C25 C26 1.427(3) . ?
C25 C31 1.504(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(3) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.519(3) . ?
C28 C30 1.544(3) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
Ru1B Cl1B 2.4178(6) . ?
Ru1B Cl2B 2.4481(6) . ?
Ru1B S1B 2.4159(6) . ?
Ru1B C22B 2.192(2) . ?
Ru1B C23B 2.175(2) . ?
Ru1B C24B 2.175(2) . ?
Ru1B C25B 2.210(2) . ?
Ru1B C26B 2.184(2) . ?
Ru1B C27B 2.171(3) . ?
S1B C2B 1.698(3) . ?
N1B H1B 0.8800 . ?
N1B C2B 1.330(3) . ?
N1B C3B 1.438(3) . ?
N2B H2B 0.8800 . ?
N2B H2BA 0.8800 . ?
N2B C2B 1.360(3) . ?
N2B C13B 1.317(14) . ?
N2B C13C 1.452(15) . ?
C3B C4B 1.345(4) . ?
C3B C8B 1.406(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.410(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.389(5) . ?
C7B C8B 1.429(3) . ?
C7B C9B 1.433(5) . ?
C8B C12B 1.443(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.349(6) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.352(6) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.352(4) . ?
C12B H12B 0.9500 . ?
O1B C13B 1.251(7) . ?
C13B C14B 1.481(4) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.459(4) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.469(4) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.476(4) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.472(4) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.482(4) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B C20B 1.470(4) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.472(4) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
O1C C13C 1.253(7) . ?
C13C C14C 1.483(4) . ?
C14C H14C 0.9900 . ?
C14C H14D 0.9900 . ?
C14C C15C 1.480(4) . ?
C15C H15C 0.9900 . ?
C15C H15D 0.9900 . ?
C15C C16C 1.477(4) . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C C17C 1.474(4) . ?
C17C H17C 0.9900 . ?
C17C H17D 0.9900 . ?
C17C C18C 1.468(4) . ?
C18C H18C 0.9900 . ?
C18C H18D 0.9900 . ?
C18C C19C 1.483(4) . ?
C19C H19C 0.9900 . ?
C19C H19D 0.9900 . ?
C19C C20C 1.475(4) . ?
C20C H20C 0.9900 . ?
C20C H20D 0.9900 . ?
C20C C21C 1.471(4) . ?
C21C H21D 0.9800 . ?
C21C H21E 0.9800 . ?
C21C H21F 0.9800 . ?
C22B C23B 1.431(3) . ?
C22B C27B 1.404(3) . ?
C22B C28B 1.513(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.402(3) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.430(3) . ?
C25B C26B 1.402(3) . ?
C25B C31B 1.499(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.426(3) . ?
C27B H27B 0.9500 . ?
C28B H28B 1.0000 . ?
C28B C29B 1.526(4) . ?
C28B C30B 1.530(5) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 87.266(19) . . ?
S1 Ru1 Cl1 92.693(18) . . ?
S1 Ru1 Cl2 90.314(19) . . ?
C22 Ru1 Cl1 163.16(6) . . ?
C22 Ru1 Cl2 95.09(6) . . ?
C22 Ru1 S1 103.95(6) . . ?
C22 Ru1 C25 81.57(8) . . ?
C22 Ru1 C26 68.51(8) . . ?
C23 Ru1 Cl1 145.20(6) . . ?
C23 Ru1 Cl2 127.19(6) . . ?
C23 Ru1 S1 83.47(6) . . ?
C23 Ru1 C22 37.87(8) . . ?
C23 Ru1 C24 38.22(8) . . ?
C23 Ru1 C25 68.38(8) . . ?
C23 Ru1 C26 80.29(8) . . ?
C23 Ru1 C27 67.79(8) . . ?
C24 Ru1 Cl1 108.11(6) . . ?
C24 Ru1 Cl2 163.95(6) . . ?
C24 Ru1 S1 93.44(6) . . ?
C24 Ru1 C22 68.86(8) . . ?
C24 Ru1 C25 37.33(8) . . ?
C24 Ru1 C26 67.49(8) . . ?
C25 Ru1 Cl1 86.69(6) . . ?
C25 Ru1 Cl2 143.78(6) . . ?
C25 Ru1 S1 125.62(6) . . ?
C26 Ru1 Cl1 94.87(6) . . ?
C26 Ru1 Cl2 107.57(6) . . ?
C26 Ru1 S1 160.86(6) . . ?
C26 Ru1 C25 37.73(8) . . ?
C27 Ru1 Cl1 125.80(6) . . ?
C27 Ru1 Cl2 87.23(6) . . ?
C27 Ru1 S1 141.20(6) . . ?
C27 Ru1 C22 38.01(8) . . ?
C27 Ru1 C24 80.07(8) . . ?
C27 Ru1 C25 67.97(8) . . ?
C27 Ru1 C26 37.38(8) . . ?
C2 S1 Ru1 115.37(7) . . ?
C2 N1 H1 116.8 . . ?
C2 N1 C3 126.41(19) . . ?
C3 N1 H1 116.8 . . ?
C2 N2 H2 116.6 . . ?
C2 N2 C13 126.9(2) . . ?
C13 N2 H2 116.6 . . ?
N1 C2 S1 123.43(16) . . ?
N1 C2 N2 116.5(2) . . ?
N2 C2 S1 120.06(16) . . ?
C4 C3 N1 120.53(19) . . ?
C4 C3 C8 121.31(19) . . ?
C8 C3 N1 118.10(19) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 C9 121.2(2) . . ?
C9 C7 C8 118.8(2) . . ?
C3 C8 C7 117.5(2) . . ?
C12 C8 C3 123.6(2) . . ?
C12 C8 C7 118.9(2) . . ?
C7 C9 H9 119.6 . . ?
C10 C9 C7 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C8 C12 H12 119.9 . . ?
C11 C12 C8 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
O1 C13 N2 122.2(2) . . ?
O1 C13 C14 122.9(3) . . ?
N2 C13 C14 114.9(2) . . ?
C13 C14 H14E 108.6 . . ?
C13 C14 H14F 108.6 . . ?
C13 C14 H14G 108.4 . . ?
C13 C14 H14H 108.4 . . ?
H14E C14 H14F 107.6 . . ?
H14G C14 H14H 107.5 . . ?
C15 C14 C13 114.5(3) . . ?
C15 C14 H14E 108.6 . . ?
C15 C14 H14F 108.6 . . ?
C15A C14 C13 115.3(4) . . ?
C15A C14 H14G 108.4 . . ?
C15A C14 H14H 108.4 . . ?
C14 C15 H15E 108.0 . . ?
C14 C15 H15F 108.0 . . ?
C14 C15 C16 117.2(3) . . ?
H15E C15 H15F 107.2 . . ?
C16 C15 H15E 108.0 . . ?
C16 C15 H15F 108.0 . . ?
C15 C16 H16E 108.7 . . ?
C15 C16 H16F 108.7 . . ?
H16E C16 H16F 107.6 . . ?
C17 C16 C15 114.3(3) . . ?
C17 C16 H16E 108.7 . . ?
C17 C16 H16F 108.7 . . ?
C16 C17 H17E 108.3 . . ?
C16 C17 H17F 108.3 . . ?
H17E C17 H17F 107.4 . . ?
C18 C17 C16 116.0(3) . . ?
C18 C17 H17E 108.3 . . ?
C18 C17 H17F 108.3 . . ?
C17 C18 H18E 108.6 . . ?
C17 C18 H18F 108.6 . . ?
C17 C18 C19 114.5(4) . . ?
H18E C18 H18F 107.6 . . ?
C19 C18 H18E 108.6 . . ?
C19 C18 H18F 108.6 . . ?
C18 C19 H19E 108.4 . . ?
C18 C19 H19F 108.4 . . ?
H19E C19 H19F 107.4 . . ?
C20 C19 C18 115.6(4) . . ?
C20 C19 H19E 108.4 . . ?
C20 C19 H19F 108.4 . . ?
C19 C20 H20E 108.6 . . ?
C19 C20 H20F 108.6 . . ?
C19 C20 C21 114.7(4) . . ?
H20E C20 H20F 107.6 . . ?
C21 C20 H20E 108.6 . . ?
C21 C20 H20F 108.6 . . ?
C20 C21 H21G 109.5 . . ?
C20 C21 H21H 109.5 . . ?
C20 C21 H21I 109.5 . . ?
H21G C21 H21H 109.5 . . ?
H21G C21 H21I 109.5 . . ?
H21H C21 H21I 109.5 . . ?
C14 C15A H15G 107.4 . . ?
C14 C15A H15H 107.4 . . ?
C14 C15A C16A 119.7(6) . . ?
H15G C15A H15H 106.9 . . ?
C16A C15A H15G 107.4 . . ?
C16A C15A H15H 107.4 . . ?
C15A C16A H16G 108.5 . . ?
C15A C16A H16H 108.5 . . ?
H16G C16A H16H 107.5 . . ?
C17A C16A C15A 115.2(5) . . ?
C17A C16A H16G 108.5 . . ?
C17A C16A H16H 108.5 . . ?
C16A C17A H17G 108.6 . . ?
C16A C17A H17H 108.6 . . ?
C16A C17A C18A 114.8(5) . . ?
H17G C17A H17H 107.5 . . ?
C18A C17A H17G 108.6 . . ?
C18A C17A H17H 108.6 . . ?
C17A C18A H18G 108.7 . . ?
C17A C18A H18H 108.7 . . ?
C17A C18A C19A 114.2(5) . . ?
H18G C18A H18H 107.6 . . ?
C19A C18A H18G 108.7 . . ?
C19A C18A H18H 108.7 . . ?
C18A C19A H19G 108.9 . . ?
C18A C19A H19H 108.9 . . ?
H19G C19A H19H 107.7 . . ?
C20A C19A C18A 113.3(5) . . ?
C20A C19A H19G 108.9 . . ?
C20A C19A H19H 108.9 . . ?
C19A C20A H20G 108.9 . . ?
C19A C20A H20H 108.9 . . ?
C19A C20A C21A 113.5(5) . . ?
H20G C20A H20H 107.7 . . ?
C21A C20A H20G 108.9 . . ?
C21A C20A H20H 108.9 . . ?
C20A C21A H21J 109.5 . . ?
C20A C21A H21K 109.5 . . ?
C20A C21A H21L 109.5 . . ?
H21J C21A H21K 109.5 . . ?
H21J C21A H21L 109.5 . . ?
H21K C21A H21L 109.5 . . ?
C23 C22 Ru1 69.58(12) . . ?
C23 C22 C27 116.74(19) . . ?
C23 C22 C28 122.30(19) . . ?
C27 C22 Ru1 70.11(12) . . ?
C27 C22 C28 120.96(19) . . ?
C28 C22 Ru1 131.43(16) . . ?
Ru1 C23 H23 128.8 . . ?
C22 C23 Ru1 72.54(12) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.81(19) . . ?
C24 C23 Ru1 71.99(12) . . ?
C24 C23 H23 119.1 . . ?
Ru1 C24 H24 130.9 . . ?
C23 C24 Ru1 69.79(12) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 Ru1 72.13(12) . . ?
C25 C24 C23 120.26(19) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 Ru1 70.53(12) . . ?
C24 C25 C26 118.73(19) . . ?
C24 C25 C31 120.7(2) . . ?
C26 C25 Ru1 70.76(12) . . ?
C26 C25 C31 120.55(19) . . ?
C31 C25 Ru1 130.35(16) . . ?
Ru1 C26 H26 130.9 . . ?
C25 C26 Ru1 71.51(12) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 Ru1 70.36(12) . . ?
C27 C26 C25 120.18(19) . . ?
C27 C26 H26 119.9 . . ?
Ru1 C27 H27 129.6 . . ?
C22 C27 Ru1 71.88(12) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 Ru1 72.26(12) . . ?
C26 C27 C22 122.27(19) . . ?
C26 C27 H27 118.9 . . ?
C22 C28 H28 108.0 . . ?
C22 C28 C29 113.20(19) . . ?
C22 C28 C30 108.7(2) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.8(2) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29D 109.5 . . ?
C28 C29 H29E 109.5 . . ?
C28 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C28 C30 H30D 109.5 . . ?
C28 C30 H30E 109.5 . . ?
C28 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C25 C31 H31D 109.5 . . ?
C25 C31 H31E 109.5 . . ?
C25 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
Cl1B Ru1B Cl2B 89.73(2) . . ?
S1B Ru1B Cl1B 90.49(2) . . ?
S1B Ru1B Cl2B 90.92(2) . . ?
C22B Ru1B Cl1B 114.19(6) . . ?
C22B Ru1B Cl2B 156.08(6) . . ?
C22B Ru1B S1B 89.06(6) . . ?
C22B Ru1B C25B 81.59(8) . . ?
C23B Ru1B Cl1B 152.45(6) . . ?
C23B Ru1B Cl2B 117.82(6) . . ?
C23B Ru1B S1B 88.53(6) . . ?
C23B Ru1B C22B 38.27(8) . . ?
C23B Ru1B C24B 37.60(8) . . ?
C23B Ru1B C25B 68.43(8) . . ?
C23B Ru1B C26B 80.32(8) . . ?
C24B Ru1B Cl1B 154.64(6) . . ?
C24B Ru1B Cl2B 89.72(6) . . ?
C24B Ru1B S1B 114.87(6) . . ?
C24B Ru1B C22B 68.74(8) . . ?
C24B Ru1B C25B 38.06(8) . . ?
C24B Ru1B C26B 67.67(8) . . ?
C25B Ru1B Cl1B 116.59(6) . . ?
C25B Ru1B Cl2B 87.69(6) . . ?
C25B Ru1B S1B 152.87(6) . . ?
C26B Ru1B Cl1B 89.47(7) . . ?
C26B Ru1B Cl2B 113.73(6) . . ?
C26B Ru1B S1B 155.34(6) . . ?
C26B Ru1B C22B 68.59(8) . . ?
C26B Ru1B C25B 37.21(8) . . ?
C27B Ru1B Cl1B 88.23(7) . . ?
C27B Ru1B Cl2B 151.89(6) . . ?
C27B Ru1B S1B 117.12(6) . . ?
C27B Ru1B C22B 37.55(8) . . ?
C27B Ru1B C23B 67.94(8) . . ?
C27B Ru1B C24B 80.50(9) . . ?
C27B Ru1B C25B 68.38(9) . . ?
C27B Ru1B C26B 38.23(8) . . ?
C2B S1B Ru1B 114.75(9) . . ?
C2B N1B H1B 117.2 . . ?
C2B N1B C3B 125.6(2) . . ?
C3B N1B H1B 117.2 . . ?
C2B N2B H2B 115.6 . . ?
C2B N2B H2BA 115.3 . . ?
C2B N2B C13C 129.5(5) . . ?
C13B N2B H2B 115.6 . . ?
C13B N2B C2B 128.8(4) . . ?
C13C N2B H2BA 115.3 . . ?
N1B C2B S1B 121.4(2) . . ?
N1B C2B N2B 116.9(2) . . ?
N2B C2B S1B 121.7(2) . . ?
C4B C3B N1B 119.6(3) . . ?
C4B C3B C8B 121.0(3) . . ?
C8B C3B N1B 119.0(2) . . ?
C3B C4B H4B 119.2 . . ?
C3B C4B C5B 121.6(3) . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B C4B 118.9(3) . . ?
C6B C5B H5B 120.6 . . ?
C5B C6B H6B 119.9 . . ?
C7B C6B C5B 120.3(3) . . ?
C7B C6B H6B 119.9 . . ?
C6B C7B C8B 120.3(3) . . ?
C6B C7B C9B 123.6(3) . . ?
C8B C7B C9B 116.1(3) . . ?
C3B C8B C7B 117.9(3) . . ?
C3B C8B C12B 123.5(2) . . ?
C7B C8B C12B 118.5(3) . . ?
C7B C9B H9B 118.4 . . ?
C10B C9B C7B 123.2(3) . . ?
C10B C9B H9B 118.4 . . ?
C9B C10B H10B 120.3 . . ?
C9B C10B C11B 119.4(3) . . ?
C11B C10B H10B 120.3 . . ?
C10B C11B H11B 118.6 . . ?
C12B C11B C10B 122.8(4) . . ?
C12B C11B H11B 118.6 . . ?
C8B C12B H12B 120.1 . . ?
C11B C12B C8B 119.9(3) . . ?
C11B C12B H12B 120.1 . . ?
N2B C13B C14B 117.8(8) . . ?
O1B C13B N2B 119.7(11) . . ?
O1B C13B C14B 120.7(9) . . ?
C13B C14B H14A 108.1 . . ?
C13B C14B H14B 108.1 . . ?
H14A C14B H14B 107.3 . . ?
C15B C14B C13B 116.8(5) . . ?
C15B C14B H14A 108.1 . . ?
C15B C14B H14B 108.1 . . ?
C14B C15B H15A 107.7 . . ?
C14B C15B H15B 107.7 . . ?
C14B C15B C16B 118.5(5) . . ?
H15A C15B H15B 107.1 . . ?
C16B C15B H15A 107.7 . . ?
C16B C15B H15B 107.7 . . ?
C15B C16B H16A 108.4 . . ?
C15B C16B H16B 108.4 . . ?
C15B C16B C17B 115.6(4) . . ?
H16A C16B H16B 107.4 . . ?
C17B C16B H16A 108.4 . . ?
C17B C16B H16B 108.4 . . ?
C16B C17B H17A 108.2 . . ?
C16B C17B H17B 108.2 . . ?
H17A C17B H17B 107.4 . . ?
C18B C17B C16B 116.3(4) . . ?
C18B C17B H17A 108.2 . . ?
C18B C17B H17B 108.2 . . ?
C17B C18B H18A 108.3 . . ?
C17B C18B H18B 108.3 . . ?
C17B C18B C19B 115.9(5) . . ?
H18A C18B H18B 107.4 . . ?
C19B C18B H18A 108.3 . . ?
C19B C18B H18B 108.3 . . ?
C18B C19B H19A 108.3 . . ?
C18B C19B H19B 108.3 . . ?
H19A C19B H19B 107.4 . . ?
C20B C19B C18B 115.8(5) . . ?
C20B C19B H19A 108.3 . . ?
C20B C19B H19B 108.3 . . ?
C19B C20B H20A 108.1 . . ?
C19B C20B H20B 108.1 . . ?
C19B C20B C21B 116.9(5) . . ?
H20A C20B H20B 107.3 . . ?
C21B C20B H20A 108.1 . . ?
C21B C20B H20B 108.1 . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
N2B C13C C14C 113.2(8) . . ?
O1C C13C N2B 120.8(8) . . ?
O1C C13C C14C 124.7(13) . . ?
C13C C14C H14C 108.5 . . ?
C13C C14C H14D 108.5 . . ?
H14C C14C H14D 107.5 . . ?
C15C C14C C13C 115.1(5) . . ?
C15C C14C H14C 108.5 . . ?
C15C C14C H14D 108.5 . . ?
C14C C15C H15C 108.6 . . ?
C14C C15C H15D 108.6 . . ?
H15C C15C H15D 107.5 . . ?
C16C C15C C14C 114.9(5) . . ?
C16C C15C H15C 108.6 . . ?
C16C C15C H15D 108.6 . . ?
C15C C16C H16C 108.0 . . ?
C15C C16C H16D 108.0 . . ?
H16C C16C H16D 107.3 . . ?
C17C C16C C15C 117.0(4) . . ?
C17C C16C H16C 108.0 . . ?
C17C C16C H16D 108.0 . . ?
C16C C17C H17C 108.1 . . ?
C16C C17C H17D 108.1 . . ?
H17C C17C H17D 107.3 . . ?
C18C C17C C16C 116.8(4) . . ?
C18C C17C H17C 108.1 . . ?
C18C C17C H17D 108.1 . . ?
C17C C18C H18C 108.1 . . ?
C17C C18C H18D 108.1 . . ?
C17C C18C C19C 116.6(5) . . ?
H18C C18C H18D 107.3 . . ?
C19C C18C H18C 108.1 . . ?
C19C C18C H18D 108.1 . . ?
C18C C19C H19C 108.6 . . ?
C18C C19C H19D 108.6 . . ?
H19C C19C H19D 107.6 . . ?
C20C C19C C18C 114.6(5) . . ?
C20C C19C H19C 108.6 . . ?
C20C C19C H19D 108.6 . . ?
C19C C20C H20C 108.1 . . ?
C19C C20C H20D 108.1 . . ?
H20C C20C H20D 107.3 . . ?
C21C C20C C19C 116.8(5) . . ?
C21C C20C H20C 108.1 . . ?
C21C C20C H20D 108.1 . . ?
C20C C21C H21D 109.5 . . ?
C20C C21C H21E 109.5 . . ?
C20C C21C H21F 109.5 . . ?
H21D C21C H21E 109.5 . . ?
H21D C21C H21F 109.5 . . ?
H21E C21C H21F 109.5 . . ?
C23B C22B Ru1B 70.22(13) . . ?
C23B C22B C28B 119.21(19) . . ?
C27B C22B Ru1B 70.43(14) . . ?
C27B C22B C23B 117.83(19) . . ?
C27B C22B C28B 122.9(2) . . ?
C28B C22B Ru1B 131.94(19) . . ?
Ru1B C23B H23B 130.4 . . ?
C22B C23B Ru1B 71.52(13) . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B Ru1B 71.20(12) . . ?
C24B C23B C22B 120.95(19) . . ?
C24B C23B H23B 119.5 . . ?
Ru1B C24B H24B 129.5 . . ?
C23B C24B Ru1B 71.20(12) . . ?
C23B C24B H24B 119.5 . . ?
C23B C24B C25B 121.07(19) . . ?
C25B C24B Ru1B 72.30(12) . . ?
C25B C24B H24B 119.5 . . ?
C24B C25B Ru1B 69.64(12) . . ?
C24B C25B C31B 120.73(19) . . ?
C26B C25B Ru1B 70.41(13) . . ?
C26B C25B C24B 117.96(19) . . ?
C26B C25B C31B 121.2(2) . . ?
C31B C25B Ru1B 128.32(16) . . ?
Ru1B C26B H26B 130.4 . . ?
C25B C26B Ru1B 72.38(13) . . ?
C25B C26B H26B 119.5 . . ?
C25B C26B C27B 121.0(2) . . ?
C27B C26B Ru1B 70.39(14) . . ?
C27B C26B H26B 119.5 . . ?
Ru1B C27B H27B 129.7 . . ?
C22B C27B Ru1B 72.02(14) . . ?
C22B C27B C26B 121.2(2) . . ?
C22B C27B H27B 119.4 . . ?
C26B C27B Ru1B 71.38(14) . . ?
C26B C27B H27B 119.4 . . ?
C22B C28B H28B 107.9 . . ?
C22B C28B C29B 113.4(2) . . ?
C22B C28B C30B 107.7(2) . . ?
C29B C28B H28B 107.9 . . ?
C29B C28B C30B 111.8(3) . . ?
C30B C28B H28B 107.9 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C28B C30B H30A 109.5 . . ?
C28B C30B H30B 109.5 . . ?
C28B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C25B C31B H31A 109.5 . . ?
C25B C31B H31B 109.5 . . ?
C25B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?

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
N1 H1 O1 0.88 1.92 2.609(3) 134.1 . yes
N2 H2 Cl2 0.88 2.34 3.189(2) 161.1 . yes
N1B H1B O1B 0.88 1.92 2.587(10) 131.9 . yes
N1B H1B O1B 0.88 2.37 3.082(9) 138.1 2_756 yes
N1B H1B O1C 0.88 2.04 2.750(11) 136.8 . yes
N1B H1B O1C 0.88 2.11 2.820(11) 137.6 2_756 yes
N2B H2B Cl1B 0.88 2.54 3.117(3) 123.9 . yes
N2B H2BA Cl2B 0.88 2.33 3.099(2) 146.5 . 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 S1 C2 N1 -160.76(16) . . . . ?
Ru1 S1 C2 N2 18.9(2) . . . . ?
Ru1 C22 C23 C24 -54.80(19) . . . . ?
Ru1 C22 C27 C26 54.14(19) . . . . ?
Ru1 C22 C28 C29 -36.8(3) . . . . ?
Ru1 C22 C28 C30 -160.28(17) . . . . ?
Ru1 C23 C24 C25 -53.60(18) . . . . ?
Ru1 C24 C25 C26 -53.68(18) . . . . ?
Ru1 C24 C25 C31 126.1(2) . . . . ?
Ru1 C25 C26 C27 -52.81(18) . . . . ?
Ru1 C26 C27 C22 -53.97(19) . . . . ?
O1 C13 C14 C15 -120.5(4) . . . . ?
O1 C13 C14 C15A -56.6(5) . . . . ?
N1 C3 C4 C5 179.7(2) . . . . ?
N1 C3 C8 C7 179.49(19) . . . . ?
N1 C3 C8 C12 -0.5(3) . . . . ?
N2 C13 C14 C15 60.3(4) . . . . ?
N2 C13 C14 C15A 124.2(4) . . . . ?
C2 N1 C3 C4 -54.7(3) . . . . ?
C2 N1 C3 C8 128.1(2) . . . . ?
C2 N2 C13 O1 -9.1(4) . . . . ?
C2 N2 C13 C14 170.1(2) . . . . ?
C3 N1 C2 S1 1.0(3) . . . . ?
C3 N1 C2 N2 -178.8(2) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C3 C8 C12 C11 179.7(3) . . . . ?
C4 C3 C8 C7 2.3(3) . . . . ?
C4 C3 C8 C12 -177.6(2) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -1.6(3) . . . . ?
C5 C6 C7 C9 179.0(2) . . . . ?
C6 C7 C8 C3 0.1(3) . . . . ?
C6 C7 C8 C12 -180.0(2) . . . . ?
C6 C7 C9 C10 -179.5(3) . . . . ?
C7 C8 C12 C11 -0.2(4) . . . . ?
C7 C9 C10 C11 -0.8(5) . . . . ?
C8 C3 C4 C5 -3.2(3) . . . . ?
C8 C7 C9 C10 1.1(4) . . . . ?
C9 C7 C8 C3 179.5(2) . . . . ?
C9 C7 C8 C12 -0.5(3) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C8 0.5(5) . . . . ?
C13 N2 C2 S1 -164.7(2) . . . . ?
C13 N2 C2 N1 15.0(3) . . . . ?
C13 C14 C15 C16 53.1(5) . . . . ?
C13 C14 C15A C16A -50.8(7) . . . . ?
C14 C15 C16 C17 -165.8(3) . . . . ?
C14 C15A C16A C17A -74.3(9) . . . . ?
C15 C16 C17 C18 -65.2(6) . . . . ?
C16 C17 C18 C19 177.7(4) . . . . ?
C17 C18 C19 C20 176.3(5) . . . . ?
C18 C19 C20 C21 67.2(7) . . . . ?
C15A C16A C17A C18A -72.0(11) . . . . ?
C16A C17A C18A C19A -178.2(9) . . . . ?
C17A C18A C19A C20A 178.5(11) . . . . ?
C18A C19A C20A C21A 177.4(12) . . . . ?
C22 C23 C24 Ru1 55.05(19) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C23 C22 C27 Ru1 -53.29(17) . . . . ?
C23 C22 C27 C26 0.8(3) . . . . ?
C23 C22 C28 C29 53.7(3) . . . . ?
C23 C22 C28 C30 -69.9(3) . . . . ?
C23 C24 C25 Ru1 52.53(18) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C23 C24 C25 C31 178.6(2) . . . . ?
C24 C25 C26 Ru1 53.58(18) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 Ru1 53.34(18) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C27 C22 C23 Ru1 53.55(17) . . . . ?
C27 C22 C23 C24 -1.2(3) . . . . ?
C27 C22 C28 C29 -126.8(2) . . . . ?
C27 C22 C28 C30 109.7(2) . . . . ?
C28 C22 C23 Ru1 -126.9(2) . . . . ?
C28 C22 C23 C24 178.3(2) . . . . ?
C28 C22 C27 Ru1 127.1(2) . . . . ?
C28 C22 C27 C26 -178.7(2) . . . . ?
C31 C25 C26 Ru1 -126.2(2) . . . . ?
C31 C25 C26 C27 -179.0(2) . . . . ?
Ru1B S1B C2B N1B -173.0(2) . . . . ?
Ru1B S1B C2B N2B 6.3(3) . . . . ?
Ru1B C22B C23B C24B 53.37(19) . . . . ?
Ru1B C22B C27B C26B -53.9(2) . . . . ?
Ru1B C22B C28B C29B -59.6(3) . . . . ?
Ru1B C22B C28B C30B 176.13(18) . . . . ?
Ru1B C23B C24B C25B 54.54(19) . . . . ?
Ru1B C24B C25B C26B 52.99(19) . . . . ?
Ru1B C24B C25B C31B -123.3(2) . . . . ?
Ru1B C25B C26B C27B 53.0(2) . . . . ?
Ru1B C26B C27B C22B 54.2(2) . . . . ?
N1B C3B C4B C5B 172.8(3) . . . . ?
N1B C3B C8B C7B -172.5(2) . . . . ?
N1B C3B C8B C12B 6.8(4) . . . . ?
N2B C13B C14B C15B -87.8(14) . . . . ?
N2B C13C C14C C15C -120.9(12) . . . . ?
C2B N1B C3B C4B 106.3(3) . . . . ?
C2B N1B C3B C8B -80.9(4) . . . . ?
C2B N2B C13B O1B 19(2) . . . . ?
C2B N2B C13B C14B -176.4(6) . . . . ?
C2B N2B C13C O1C -21(2) . . . . ?
C2B N2B C13C C14C 171.6(6) . . . . ?
C3B N1B C2B S1B 1.5(5) . . . . ?
C3B N1B C2B N2B -177.8(3) . . . . ?
C3B C4B C5B C6B -1.3(4) . . . . ?
C3B C8B C12B C11B 179.6(3) . . . . ?
C4B C3B C8B C7B 0.1(4) . . . . ?
C4B C3B C8B C12B 179.5(3) . . . . ?
C4B C5B C6B C7B 2.1(4) . . . . ?
C5B C6B C7B C8B -1.8(4) . . . . ?
C5B C6B C7B C9B 178.1(3) . . . . ?
C6B C7B C8B C3B 0.7(4) . . . . ?
C6B C7B C8B C12B -178.7(2) . . . . ?
C6B C7B C9B C10B 179.1(3) . . . . ?
C7B C8B C12B C11B -1.0(4) . . . . ?
C7B C9B C10B C11B 0.3(5) . . . . ?
C8B C3B C4B C5B 0.2(4) . . . . ?
C8B C7B C9B C10B -1.0(4) . . . . ?
C9B C7B C8B C3B -179.3(2) . . . . ?
C9B C7B C8B C12B 1.3(4) . . . . ?
C9B C10B C11B C12B 0.2(5) . . . . ?
C10B C11B C12B C8B 0.2(5) . . . . ?
O1B C13B C14B C15B 76.9(17) . . . . ?
C13B N2B C2B S1B -178.9(10) . . . . ?
C13B N2B C2B N1B 0.4(11) . . . . ?
C13B C14B C15B C16B -48.0(13) . . . . ?
C14B C15B C16B C17B -166.4(9) . . . . ?
C15B C16B C17B C18B -169.9(9) . . . . ?
C16B C17B C18B C19B -169.6(9) . . . . ?
C17B C18B C19B C20B 168.9(10) . . . . ?
C18B C19B C20B C21B -173.1(11) . . . . ?
O1C C13C C14C C15C 72(2) . . . . ?
C13C N2B C2B S1B -173.2(11) . . . . ?
C13C N2B C2B N1B 6.1(12) . . . . ?
C13C C14C C15C C16C 66.3(14) . . . . ?
C14C C15C C16C C17C 159.1(8) . . . . ?
C15C C16C C17C C18C 59.3(11) . . . . ?
C16C C17C C18C C19C 169.3(10) . . . . ?
C17C C18C C19C C20C 178.6(11) . . . . ?
C18C C19C C20C C21C -176.9(13) . . . . ?
C22B C23B C24B Ru1B -53.5(2) . . . . ?
C22B C23B C24B C25B 1.0(3) . . . . ?
C23B C22B C27B Ru1B 53.6(2) . . . . ?
C23B C22B C27B C26B -0.4(4) . . . . ?
C23B C22B C28B C29B -148.5(3) . . . . ?
C23B C22B C28B C30B 87.2(3) . . . . ?
C23B C24B C25B Ru1B -54.04(19) . . . . ?
C23B C24B C25B C26B -1.0(3) . . . . ?
C23B C24B C25B C31B -177.3(2) . . . . ?
C24B C25B C26B Ru1B -52.62(18) . . . . ?
C24B C25B C26B C27B 0.4(4) . . . . ?
C25B C26B C27B Ru1B -53.9(2) . . . . ?
C25B C26B C27B C22B 0.3(4) . . . . ?
C27B C22B C23B Ru1B -53.7(2) . . . . ?
C27B C22B C23B C24B -0.3(4) . . . . ?
C27B C22B C28B C29B 33.0(4) . . . . ?
C27B C22B C28B C30B -91.2(3) . . . . ?
C28B C22B C23B Ru1B 127.8(2) . . . . ?
C28B C22B C23B C24B -178.8(2) . . . . ?
C28B C22B C27B Ru1B -127.9(3) . . . . ?
C28B C22B C27B C26B 178.1(3) . . . . ?
C31B C25B C26B Ru1B 123.6(2) . . . . ?
C31B C25B C26B C27B 176.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT230_svpncnap            
;
PROBLEM: Hirshfeld Test Diff for    C5B      --C6B      .        8.7 s.u.  
RESPONSE: The compound crystallized in P-1 with Z=4 and Z'=2. In both 
molecules of the asymmetric unit, elongated thermal ellipsoids on 
the long chain hydrocarbon suggested disorder and were modeled 
between two positions each. Significant restraints and constraints
were added to keep the bond distances, angles, and thermal ellipsoids
meaningful. Elongation of the ellipsoids on these disordered carbon 
atoms suggest possibly further disorder. No efforts were made to model
any further disorder.
;
####################################################################### 
# 
# 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_svsphcan
_database_code_depnum_ccdc_archive 'CCDC 2085265'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H34 Cl2 N2 O Ru S'
_chemical_formula_sum            'C24 H34 Cl2 N2 O Ru S'
_chemical_formula_weight         570.56
_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'
Cl Cl 0.1484 0.1585 '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                   9.3887(14)
_cell_length_b                   10.7387(15)
_cell_length_c                   13.0579(19)
_cell_angle_alpha                106.287(4)
_cell_angle_beta                 94.363(5)
_cell_angle_gamma                100.568(4)
_cell_volume                     1230.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.700
_cell_measurement_theta_min      2.582
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.3215
_exptl_absorpt_correction_T_min  0.2160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1527 before and 0.0976 after correction. The Ratio of minimum to maximum transmission is 0.6719. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18148
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3883
_reflns_number_total             4308
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.994
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.109
_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)+(0.0431P)²+7.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1285
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C18) = Uanis(C19)
3. Rigid body (RIGU) restrains
 C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4.a Ternary CH refined with riding coordinates:
 C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17),
 C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.25285(4) 0.20482(4) 0.54006(3) 0.01366(14) Uani 1 1 d . . . . .
Cl1 Cl 0.08551(13) 0.31806(12) 0.64713(9) 0.0190(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45467(13) 0.36571(11) 0.65778(10) 0.0204(3) Uani 1 1 d . . . . .
S1 S 0.27247(13) 0.06389(11) 0.65333(9) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.3487(5) 0.3152(4) 1.0064(3) 0.0286(9) Uani 1 1 d . . . . .
N1 N 0.3406(5) 0.0858(4) 0.8595(3) 0.0185(9) Uani 1 1 d . . . . .
H1 H 0.348568 0.130875 0.927996 0.022 Uiso 1 1 calc R . . . .
N2 N 0.2792(5) 0.2704(4) 0.8261(3) 0.0161(8) Uani 1 1 d . . . . .
H2 H 0.242906 0.304045 0.778352 0.019 Uiso 1 1 calc R . . . .
C1 C 0.3001(5) 0.1436(5) 0.7877(4) 0.0167(10) Uani 1 1 d . . . . .
C2 C 0.3720(6) -0.0437(5) 0.8341(4) 0.0198(11) Uani 1 1 d . . . . .
C3 C 0.5126(6) -0.0560(5) 0.8579(4) 0.0203(11) Uani 1 1 d . . . . .
H3 H 0.587714 0.020801 0.890488 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5445(7) -0.1816(6) 0.8341(4) 0.0280(13) Uani 1 1 d . . . . .
H4 H 0.641716 -0.190726 0.850389 0.034 Uiso 1 1 calc R . . . .
C5 C 0.4348(7) -0.2933(5) 0.7867(4) 0.0291(13) Uani 1 1 d . . . . .
H5 H 0.456694 -0.379114 0.769662 0.035 Uiso 1 1 calc R . . . .
C6 C 0.2935(7) -0.2795(5) 0.7644(4) 0.0270(13) Uani 1 1 d . . . . .
H6 H 0.218484 -0.356663 0.732911 0.032 Uiso 1 1 calc R . . . .
C7 C 0.2588(6) -0.1556(5) 0.7869(4) 0.0238(12) Uani 1 1 d . . . . .
H7 H 0.161461 -0.146615 0.770872 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3087(6) 0.3516(5) 0.9315(4) 0.0189(11) Uani 1 1 d . . . . .
C9 C 0.2870(6) 0.4897(5) 0.9421(4) 0.0199(11) Uani 1 1 d . . . . .
H9A H 0.194536 0.483880 0.897416 0.024 Uiso 1 1 calc R . . . .
H9B H 0.367832 0.537043 0.913581 0.024 Uiso 1 1 calc R . . . .
C10 C 0.2817(6) 0.5701(5) 1.0576(4) 0.0221(11) Uani 1 1 d . . . . .
H10A H 0.376539 0.581676 1.101676 0.026 Uiso 1 1 calc R . . . .
H10B H 0.204683 0.520980 1.087968 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2502(6) 0.7068(5) 1.0636(4) 0.0228(11) Uani 1 1 d . . . . .
H11A H 0.273930 0.764325 1.139170 0.027 Uiso 1 1 calc R . . . .
H11B H 0.314915 0.747913 1.020136 0.027 Uiso 1 1 calc R . . . .
C12 C 0.0923(6) 0.7013(5) 1.0234(5) 0.0282(12) Uani 1 1 d . . . . .
H12A H 0.028342 0.661513 1.067940 0.034 Uiso 1 1 calc R . . . .
H12B H 0.068412 0.641428 0.948539 0.034 Uiso 1 1 calc R . . . .
C13 C 0.0563(7) 0.8349(6) 1.0253(5) 0.0303(13) Uani 1 1 d . . . . .
H13A H -0.045139 0.819409 0.989999 0.036 Uiso 1 1 calc R . . . .
H13B H 0.122256 0.876574 0.982860 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0714(7) 0.9315(5) 1.1390(4) 0.0278(12) Uani 1 1 d . . . . .
H14A H 0.041531 1.012932 1.134823 0.042 Uiso 1 1 calc GR . . . .
H14B H 0.173393 0.953239 1.172507 0.042 Uiso 1 1 calc GR . . . .
H14C H 0.008752 0.890077 1.182398 0.042 Uiso 1 1 calc GR . . . .
C15 C 0.1881(5) 0.2744(5) 0.4022(4) 0.0171(9) Uani 1 1 d . U . . .
C16 C 0.3356(6) 0.2665(5) 0.4067(4) 0.0187(9) Uani 1 1 d . U . . .
H16 H 0.407386 0.342288 0.408405 0.022 Uiso 1 1 calc R . . . .
C17 C 0.3804(6) 0.1469(5) 0.4086(4) 0.0183(9) Uani 1 1 d . U . . .
H17 H 0.481352 0.144838 0.412092 0.022 Uiso 1 1 calc R . . . .
C18 C 0.2772(6) 0.0316(5) 0.4054(4) 0.0185(7) Uani 1 1 d . U . . .
C19 C 0.1267(6) 0.0407(5) 0.4041(4) 0.0185(7) Uani 1 1 d . U . . .
H19 H 0.054580 -0.034429 0.403166 0.022 Uiso 1 1 calc R . . . .
C20 C 0.0853(5) 0.1594(5) 0.4041(4) 0.0168(9) Uani 1 1 d . U . . .
H20 H -0.014785 0.163701 0.405497 0.020 Uiso 1 1 calc R . . . .
C21 C 0.1365(5) 0.3991(5) 0.3980(4) 0.0179(10) Uani 1 1 d . . . . .
H21 H 0.034615 0.391232 0.416817 0.021 Uiso 1 1 calc R . . . .
C22 C 0.1326(6) 0.4055(5) 0.2821(4) 0.0253(12) Uani 1 1 d . . . . .
H22A H 0.086261 0.477919 0.275148 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.076318 0.321154 0.232696 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.232557 0.421445 0.264474 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.2321(6) 0.5263(5) 0.4765(4) 0.0253(12) Uani 1 1 d . . . . .
H23A H 0.243805 0.515884 0.548630 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.185477 0.601231 0.478364 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.328345 0.543061 0.452552 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.3202(6) -0.0952(5) 0.4048(4) 0.0205(11) Uani 1 1 d . . . . .
H24A H 0.426940 -0.079884 0.419690 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.286267 -0.160935 0.334004 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.275837 -0.128358 0.460197 0.031 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 Cl1 2.4460(13) . ?
Ru1 Cl2 2.4093(12) . ?
Ru1 S1 2.4141(12) . ?
Ru1 C15 2.218(5) . ?
Ru1 C16 2.178(5) . ?
Ru1 C17 2.181(5) . ?
Ru1 C18 2.233(5) . ?
Ru1 C19 2.196(5) . ?
Ru1 C20 2.162(5) . ?
S1 C1 1.699(5) . ?
O1 C8 1.210(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.329(6) . ?
N1 C2 1.427(6) . ?
N2 H2 0.8800 . ?
N2 C1 1.369(6) . ?
N2 C8 1.382(6) . ?
C2 C3 1.372(8) . ?
C2 C7 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.503(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(7) . ?
C15 C20 1.429(7) . ?
C15 C21 1.518(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.429(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(7) . ?
C18 C19 1.433(7) . ?
C18 C24 1.488(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(7) . ?
C20 H20 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.531(7) . ?
C21 C23 1.532(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 88.75(4) . . ?
Cl2 Ru1 S1 88.26(4) . . ?
S1 Ru1 Cl1 92.84(4) . . ?
C15 Ru1 Cl1 91.39(13) . . ?
C15 Ru1 Cl2 109.83(13) . . ?
C15 Ru1 S1 161.51(13) . . ?
C15 Ru1 C18 80.97(18) . . ?
C16 Ru1 Cl1 121.58(14) . . ?
C16 Ru1 Cl2 88.01(13) . . ?
C16 Ru1 S1 145.26(14) . . ?
C16 Ru1 C15 37.14(19) . . ?
C16 Ru1 C17 38.28(19) . . ?
C16 Ru1 C18 68.29(18) . . ?
C16 Ru1 C19 80.16(19) . . ?
C17 Ru1 Cl1 159.23(14) . . ?
C17 Ru1 Cl2 94.37(13) . . ?
C17 Ru1 S1 107.76(14) . . ?
C17 Ru1 C15 68.23(19) . . ?
C17 Ru1 C18 37.32(18) . . ?
C17 Ru1 C19 67.57(19) . . ?
C18 Ru1 Cl1 146.84(13) . . ?
C18 Ru1 Cl2 124.25(13) . . ?
C18 Ru1 S1 85.69(13) . . ?
C19 Ru1 Cl1 109.56(14) . . ?
C19 Ru1 Cl2 161.49(14) . . ?
C19 Ru1 S1 93.36(13) . . ?
C19 Ru1 C15 68.28(18) . . ?
C19 Ru1 C18 37.76(19) . . ?
C20 Ru1 Cl1 86.10(14) . . ?
C20 Ru1 Cl2 147.13(13) . . ?
C20 Ru1 S1 124.38(13) . . ?
C20 Ru1 C15 38.05(18) . . ?
C20 Ru1 C16 67.59(18) . . ?
C20 Ru1 C17 80.16(19) . . ?
C20 Ru1 C18 68.03(18) . . ?
C20 Ru1 C19 37.46(18) . . ?
C1 S1 Ru1 114.88(17) . . ?
C1 N1 H1 117.4 . . ?
C1 N1 C2 125.1(4) . . ?
C2 N1 H1 117.4 . . ?
C1 N2 H2 116.3 . . ?
C1 N2 C8 127.3(4) . . ?
C8 N2 H2 116.3 . . ?
N1 C1 S1 121.9(4) . . ?
N1 C1 N2 117.4(4) . . ?
N2 C1 S1 120.7(4) . . ?
C3 C2 N1 119.0(4) . . ?
C3 C2 C7 121.3(5) . . ?
C7 C2 N1 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.9(5) . . ?
C6 C7 H7 121.1 . . ?
O1 C8 N2 123.4(5) . . ?
O1 C8 C9 124.1(5) . . ?
N2 C8 C9 112.5(4) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.4(4) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.5(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.3(4) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
C11 C12 C13 115.2(5) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C12 C13 C14 113.6(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ru1 69.8(3) . . ?
C16 C15 C20 117.1(5) . . ?
C16 C15 C21 122.7(4) . . ?
C20 C15 Ru1 68.8(3) . . ?
C20 C15 C21 120.2(4) . . ?
C21 C15 Ru1 131.4(3) . . ?
Ru1 C16 H16 129.2 . . ?
C15 C16 Ru1 73.0(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(5) . . ?
C17 C16 Ru1 71.0(3) . . ?
C17 C16 H16 119.3 . . ?
Ru1 C17 H17 128.9 . . ?
C16 C17 Ru1 70.7(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 Ru1 73.4(3) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 Ru1 69.3(3) . . ?
C17 C18 C19 117.5(5) . . ?
C17 C18 C24 122.4(5) . . ?
C19 C18 Ru1 69.7(3) . . ?
C19 C18 C24 120.1(4) . . ?
C24 C18 Ru1 131.7(3) . . ?
Ru1 C19 H19 130.4 . . ?
C18 C19 Ru1 72.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 Ru1 69.9(3) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
Ru1 C20 H20 127.6 . . ?
C15 C20 Ru1 73.1(3) . . ?
C15 C20 H20 118.8 . . ?
C19 C20 Ru1 72.6(3) . . ?
C19 C20 C15 122.3(5) . . ?
C19 C20 H20 118.8 . . ?
C15 C21 H21 108.3 . . ?
C15 C21 C22 108.1(4) . . ?
C15 C21 C23 113.2(4) . . ?
C22 C21 H21 108.3 . . ?
C22 C21 C23 110.6(4) . . ?
C23 C21 H21 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 N1 -167.0(3) . . . . ?
Ru1 S1 C1 N2 14.0(5) . . . . ?
Ru1 C15 C16 C17 54.2(4) . . . . ?
Ru1 C15 C20 C19 -55.8(4) . . . . ?
Ru1 C15 C21 C22 170.4(4) . . . . ?
Ru1 C15 C21 C23 47.6(6) . . . . ?
Ru1 C16 C17 C18 55.5(4) . . . . ?
Ru1 C17 C18 C19 52.1(4) . . . . ?
Ru1 C17 C18 C24 -127.1(5) . . . . ?
Ru1 C18 C19 C20 53.0(4) . . . . ?
Ru1 C19 C20 C15 56.1(4) . . . . ?
O1 C8 C9 C10 -14.9(8) . . . . ?
N1 C2 C3 C4 179.7(4) . . . . ?
N1 C2 C7 C6 -179.4(4) . . . . ?
N2 C8 C9 C10 165.8(4) . . . . ?
C1 N1 C2 C3 113.1(6) . . . . ?
C1 N1 C2 C7 -67.8(7) . . . . ?
C1 N2 C8 O1 -5.5(8) . . . . ?
C1 N2 C8 C9 173.9(5) . . . . ?
C2 N1 C1 S1 3.2(7) . . . . ?
C2 N1 C1 N2 -177.8(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C7 1.0(8) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C8 N2 C1 S1 -174.2(4) . . . . ?
C8 N2 C1 N1 6.7(7) . . . . ?
C8 C9 C10 C11 -176.5(4) . . . . ?
C9 C10 C11 C12 73.8(6) . . . . ?
C10 C11 C12 C13 -178.7(5) . . . . ?
C11 C12 C13 C14 -65.1(7) . . . . ?
C15 C16 C17 Ru1 -55.1(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C15 C20 Ru1 52.2(4) . . . . ?
C16 C15 C20 C19 -3.6(7) . . . . ?
C16 C15 C21 C22 79.2(6) . . . . ?
C16 C15 C21 C23 -43.6(6) . . . . ?
C16 C17 C18 Ru1 -54.3(4) . . . . ?
C16 C17 C18 C19 -2.2(7) . . . . ?
C16 C17 C18 C24 178.6(4) . . . . ?
C17 C18 C19 Ru1 -51.9(4) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C19 C20 Ru1 -54.2(4) . . . . ?
C18 C19 C20 C15 1.9(7) . . . . ?
C20 C15 C16 Ru1 -51.7(4) . . . . ?
C20 C15 C16 C17 2.5(7) . . . . ?
C20 C15 C21 C22 -102.1(5) . . . . ?
C20 C15 C21 C23 135.1(5) . . . . ?
C21 C15 C16 Ru1 127.0(4) . . . . ?
C21 C15 C16 C17 -178.8(4) . . . . ?
C21 C15 C20 Ru1 -126.5(4) . . . . ?
C21 C15 C20 C19 177.6(4) . . . . ?
C24 C18 C19 Ru1 127.3(4) . . . . ?
C24 C18 C19 C20 -179.7(4) . . . . ?

_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_svshcan
_database_code_depnum_ccdc_archive 'CCDC 2085264'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 N2 O S'
_chemical_formula_sum            'C14 H20 N2 O S'
_chemical_formula_weight         264.38
_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'
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                   9.5041(11)
_cell_length_b                   10.2883(11)
_cell_length_c                   15.1931(17)
_cell_angle_alpha                96.577(4)
_cell_angle_beta                 99.785(4)
_cell_angle_gamma                96.172(4)
_cell_volume                     1442.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.758
_cell_measurement_theta_min      2.275
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1416 before and 0.0861 after correction. The Ratio of minimum to maximum transmission is 0.7628. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9748
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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                3017
_reflns_number_total             3710
_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 AXS, 2016)'
_computing_data_collection       'APEX 3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 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         1.172
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.161
_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)+(0.0334P)²+6.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13B-C14B = C13B-C12B = C11B-C12B = C11B-C10B = C10B-C9B
 1.54 with sigma of 0.005
 C9B-C11B = C10B-C12B = C11B-C13B = C12B-C14B
 2.5 with sigma of 0.005
 C10-C12 = C9-C11 = C11-C13 = C9-C11A = C10-C12A = C11A-C13
 2.5 with sigma of 0.02
 C11A-C10 \\sim C11-C10 \\sim C12A-C11A \\sim C12-C11 \\sim C13-C12 \\sim
C13-C12A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C13 \\sim C14 \\sim C11 \\sim C12 \\sim C11A \\sim C12A \\sim C9B
\\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C10C \\sim C11C
\\sim C12C \\sim C13C \\sim C14C: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C10, C13, C14, C11, C12, C11A, C12A, C9B, C10B, C11B, C12B, C13B, C14B, C10C,
 C11C, C12C, C13C, C14C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{C10B, C11B, C12B, C13B, C14B} sigma for 1-2: 0.005, 1-3: 0.04
as
{C10C, C11C, C12C, C13C, C14C}
6. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C10C)=Sof(H10C)=Sof(H10D)=Sof(C11C)=Sof(H11C)=
 Sof(H11D)=Sof(C12C)=Sof(H12C)=Sof(H12D)=Sof(C13C)=Sof(H13C)=Sof(H13D)=
 Sof(C14C)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(C11B)=Sof(H11A)=
 Sof(H11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(C13B)=Sof(H13A)=Sof(H13B)=
 Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1)
 Sof(H10G)=Sof(H10H)=Sof(H13G)=Sof(H13H)=Sof(C11A)=Sof(H11G)=Sof(H11H)=
 Sof(C12A)=Sof(H12G)=Sof(H12H)=1-FVAR(2)
 Sof(H10E)=Sof(H10F)=Sof(H13E)=Sof(H13F)=Sof(C11)=Sof(H11E)=Sof(H11F)=Sof(C12)=
 Sof(H12E)=Sof(H12F)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10E,H10F), C10(H10G,H10H), C13(H13E,H13F), C13(H13G,H13H),
 C11(H11E,H11F), C12(H12E,H12F), C11A(H11G,H11H), C12A(H12G,H12H), C9B(H9BA,
 H9BB), C9B(H9BC,H9BD), C10B(H10A,H10B), C11B(H11A,H11B), C12B(H12A,H12B),
 C13B(H13A,H13B), C10C(H10C,H10D), C11C(H11C,H11D), C12C(H12C,H12D), C13C(H13C,
 H13D)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), N1B(H1B), N2B(H2B),
 C2B(H2BA), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
7.c Idealised Me refined as rotating group:
 C14(H14G,H14H,H14I), C14B(H14A,H14B,H14C), C14C(H14D,H14E,H14F)
;
_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
S1 S 0.55668(13) 1.11807(13) 0.71425(9) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.2458(3) 0.7595(3) 0.5707(2) 0.0218(8) Uani 1 1 d . . . . .
N1 N 0.4684(4) 0.8610(4) 0.7026(2) 0.0201(9) Uani 1 1 d . . . . .
H1 H 0.412588 0.789902 0.673628 0.024 Uiso 1 1 calc R . . . .
N2 N 0.3654(4) 0.9677(4) 0.5868(3) 0.0193(9) Uani 1 1 d . . . . .
H2 H 0.370256 1.039792 0.560704 0.023 Uiso 1 1 calc R . . . .
C1 C 0.5629(5) 0.8486(5) 0.7847(3) 0.0192(11) Uani 1 1 d . . . . .
C2 C 0.5445(6) 0.9124(5) 0.8662(3) 0.0280(13) Uani 1 1 d . . . . .
H2A H 0.470049 0.966613 0.868423 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6352(6) 0.8967(6) 0.9444(3) 0.0352(14) Uani 1 1 d . . . . .
H3 H 0.624397 0.941802 1.000577 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7416(6) 0.8157(6) 0.9413(3) 0.0344(14) Uani 1 1 d . . . . .
H4 H 0.802554 0.803744 0.995414 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7591(6) 0.7523(6) 0.8600(3) 0.0317(13) Uani 1 1 d . . . . .
H5 H 0.833238 0.697525 0.858191 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6699(5) 0.7674(5) 0.7804(3) 0.0260(12) Uani 1 1 d . . . . .
H6 H 0.681768 0.723133 0.724223 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4599(5) 0.9730(5) 0.6675(3) 0.0174(11) Uani 1 1 d . . . . .
C8 C 0.2643(5) 0.8643(5) 0.5414(3) 0.0170(11) Uani 1 1 d . . . . .
C9 C 0.1820(5) 0.8933(5) 0.4534(3) 0.0205(11) Uani 1 1 d D . . . .
H9A H 0.237283 0.871763 0.405166 0.025 Uiso 1 1 calc R . . . .
H9B H 0.174515 0.989040 0.458111 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0313(5) 0.8176(5) 0.4261(3) 0.0320(13) Uani 1 1 d D U . . .
H10E H -0.033452 0.857883 0.462847 0.038 Uiso 0.615(8) 1 calc R . P A 1
H10F H 0.033996 0.725219 0.438119 0.038 Uiso 0.615(8) 1 calc R . P A 1
H10G H -0.009418 0.805378 0.480884 0.038 Uiso 0.385(8) 1 calc R . P A 2
H10H H 0.036628 0.729189 0.394390 0.038 Uiso 0.385(8) 1 calc R . P A 2
C13 C -0.1252(6) 0.9476(6) 0.2034(3) 0.0442(15) Uani 1 1 d D U . . .
H13E H -0.068307 0.905705 0.161849 0.053 Uiso 0.615(8) 1 calc R . P A 1
H13F H -0.222866 0.897612 0.193282 0.053 Uiso 0.615(8) 1 calc R . P A 1
H13G H -0.114855 0.907306 0.142813 0.053 Uiso 0.385(8) 1 calc R . P A 2
H13H H -0.224439 0.915082 0.209633 0.053 Uiso 0.385(8) 1 calc R . P A 2
C14 C -0.1306(8) 1.0897(7) 0.1937(6) 0.072(2) Uani 1 1 d . U . . .
H14G H -0.180868 1.129595 0.239061 0.108 Uiso 1 1 calc GR . . . .
H14H H -0.182089 1.097374 0.133336 0.108 Uiso 1 1 calc GR . . . .
H14I H -0.032328 1.135445 0.202503 0.108 Uiso 1 1 calc GR . . . .
C11 C -0.0292(9) 0.8191(7) 0.3236(5) 0.0286(19) Uani 0.615(8) 1 d D U P A 1
H11E H 0.038020 0.782514 0.287184 0.034 Uiso 0.615(8) 1 calc R . P A 1
H11F H -0.122989 0.762197 0.306244 0.034 Uiso 0.615(8) 1 calc R . P A 1
C12 C -0.0489(9) 0.9598(8) 0.3031(4) 0.0282(19) Uani 0.615(8) 1 d D U P A 1
H12E H 0.045805 1.014909 0.312382 0.034 Uiso 0.615(8) 1 calc R . P A 1
H12F H -0.108070 1.001068 0.343316 0.034 Uiso 0.615(8) 1 calc R . P A 1
C11A C -0.0690(11) 0.8918(13) 0.3638(6) 0.027(2) Uani 0.385(8) 1 d D U P A 2
H11G H -0.170922 0.855425 0.360274 0.033 Uiso 0.385(8) 1 calc R . P A 2
H11H H -0.056551 0.986715 0.387820 0.033 Uiso 0.385(8) 1 calc R . P A 2
C12A C -0.0281(14) 0.8733(14) 0.2694(6) 0.032(3) Uani 0.385(8) 1 d D U P A 2
H12G H -0.041017 0.778181 0.245818 0.038 Uiso 0.385(8) 1 calc R . P A 2
H12H H 0.074347 0.908341 0.273673 0.038 Uiso 0.385(8) 1 calc R . P A 2
S2 S 0.34818(13) 0.23841(12) 0.47852(8) 0.0213(3) Uani 1 1 d . . . . .
O3B O 0.3441(4) 0.5749(3) 0.6994(2) 0.0267(8) Uani 1 1 d . . . . .
N1B N 0.2632(4) 0.4695(4) 0.5276(2) 0.0190(9) Uani 1 1 d . . . . .
H1B H 0.258555 0.533975 0.569922 0.023 Uiso 1 1 calc R . . . .
N2B N 0.3793(4) 0.3684(4) 0.6426(2) 0.0192(9) Uani 1 1 d . . . . .
H2B H 0.410656 0.295388 0.658211 0.023 Uiso 1 1 calc R . . . .
C1B C 0.2015(5) 0.4800(4) 0.4358(3) 0.0160(11) Uani 1 1 d . . . . .
C2B C 0.0691(5) 0.4101(5) 0.3964(3) 0.0213(11) Uani 1 1 d . . . . .
H2BA H 0.019713 0.352314 0.428842 0.026 Uiso 1 1 calc R . . . .
C3B C 0.0094(5) 0.4253(5) 0.3093(3) 0.0256(12) Uani 1 1 d . . . . .
H3B H -0.081181 0.377013 0.281526 0.031 Uiso 1 1 calc R . . . .
C4B C 0.0797(6) 0.5091(5) 0.2627(3) 0.0258(12) Uani 1 1 d . . . . .
H4B H 0.037693 0.519058 0.202909 0.031 Uiso 1 1 calc R . . . .
C5B C 0.2121(6) 0.5795(5) 0.3026(3) 0.0275(12) Uani 1 1 d . . . . .
H5B H 0.261167 0.637063 0.269840 0.033 Uiso 1 1 calc R . . . .
C6B C 0.2732(5) 0.5663(5) 0.3903(3) 0.0216(11) Uani 1 1 d . . . . .
H6B H 0.362896 0.615797 0.418526 0.026 Uiso 1 1 calc R . . . .
C7B C 0.3267(5) 0.3668(5) 0.5510(3) 0.0169(11) Uani 1 1 d . . . . .
C8B C 0.3886(5) 0.4703(5) 0.7119(3) 0.0213(12) Uani 1 1 d . . . . .
C9B C 0.4578(6) 0.4414(6) 0.8025(3) 0.0349(13) Uani 1 1 d D U . . .
H9BA H 0.562199 0.440965 0.803453 0.042 Uiso 0.511(6) 1 calc R . P B 1
H9BB H 0.417360 0.351900 0.810884 0.042 Uiso 0.511(6) 1 calc R . P B 1
H9BC H 0.542263 0.508001 0.828291 0.042 Uiso 0.489(6) 1 calc R . P B 2
H9BD H 0.490414 0.353110 0.797256 0.042 Uiso 0.489(6) 1 calc R . P B 2
C10B C 0.4382(8) 0.5389(9) 0.8813(5) 0.032(2) Uani 0.511(6) 1 d D U P B 1
H10A H 0.448405 0.629472 0.865108 0.038 Uiso 0.511(6) 1 calc R . P B 1
H10B H 0.513971 0.535248 0.934123 0.038 Uiso 0.511(6) 1 calc R . P B 1
C11B C 0.2892(9) 0.5066(10) 0.9059(7) 0.050(2) Uani 0.511(6) 1 d D U P B 1
H11A H 0.287282 0.429800 0.939641 0.059 Uiso 0.511(6) 1 calc R . P B 1
H11B H 0.213757 0.486314 0.850923 0.059 Uiso 0.511(6) 1 calc R . P B 1
C12B C 0.2641(14) 0.6329(10) 0.9659(11) 0.067(3) Uani 0.511(6) 1 d D U P B 1
H12A H 0.349485 0.662219 1.014104 0.080 Uiso 0.511(6) 1 calc R . P B 1
H12B H 0.250172 0.705116 0.928710 0.080 Uiso 0.511(6) 1 calc R . P B 1
C13B C 0.1319(12) 0.6024(12) 1.0076(9) 0.080(3) Uani 0.511(6) 1 d D U P B 1
H13A H 0.142689 0.526225 1.041371 0.096 Uiso 0.511(6) 1 calc R . P B 1
H13B H 0.045126 0.579552 0.959640 0.096 Uiso 0.511(6) 1 calc R . P B 1
C14B C 0.115(2) 0.7247(15) 1.0716(13) 0.070(5) Uani 0.511(6) 1 d D U P B 1
H14A H 0.114725 0.801694 1.039155 0.105 Uiso 0.511(6) 1 calc GR . P B 1
H14B H 0.196159 0.740516 1.122724 0.105 Uiso 0.511(6) 1 calc GR . P B 1
H14C H 0.024759 0.709749 1.093756 0.105 Uiso 0.511(6) 1 calc GR . P B 1
C10C C 0.3294(15) 0.4469(11) 0.8703(8) 0.051(3) Uani 0.489(6) 1 d D U P B 2
H10C H 0.231773 0.417636 0.834368 0.062 Uiso 0.489(6) 1 calc R . P B 2
H10D H 0.347932 0.389767 0.918121 0.062 Uiso 0.489(6) 1 calc R . P B 2
C11C C 0.3442(14) 0.5917(11) 0.9111(8) 0.055(3) Uani 0.489(6) 1 d D U P B 2
H11C H 0.315807 0.647767 0.863998 0.066 Uiso 0.489(6) 1 calc R . P B 2
H11D H 0.444428 0.623570 0.941834 0.066 Uiso 0.489(6) 1 calc R . P B 2
C12C C 0.2388(19) 0.5929(13) 0.9804(11) 0.062(3) Uani 0.489(6) 1 d D U P B 2
H12C H 0.137931 0.563157 0.949920 0.075 Uiso 0.489(6) 1 calc R . P B 2
H12D H 0.266118 0.536515 1.027493 0.075 Uiso 0.489(6) 1 calc R . P B 2
C13C C 0.2595(15) 0.7381(13) 1.0198(9) 0.069(3) Uani 0.489(6) 1 d D U P B 2
H13C H 0.256974 0.792672 0.970069 0.083 Uiso 0.489(6) 1 calc R . P B 2
H13D H 0.355592 0.760041 1.059062 0.083 Uiso 0.489(6) 1 calc R . P B 2
C14C C 0.144(2) 0.7726(19) 1.0745(15) 0.056(4) Uani 0.489(6) 1 d D U P B 2
H14D H 0.049085 0.751239 1.035912 0.084 Uiso 0.489(6) 1 calc GR . P B 2
H14E H 0.161395 0.867037 1.097239 0.084 Uiso 0.489(6) 1 calc GR . P B 2
H14F H 0.149157 0.721568 1.125316 0.084 Uiso 0.489(6) 1 calc GR . P B 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
S1 C7 1.679(5) . ?
O1 C8 1.219(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.435(6) . ?
N1 C7 1.328(6) . ?
N2 H2 0.8800 . ?
N2 C7 1.383(6) . ?
N2 C8 1.385(6) . ?
C1 C2 1.380(7) . ?
C1 C6 1.390(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.509(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(7) . ?
C10 H10E 0.9900 . ?
C10 H10F 0.9900 . ?
C10 H10G 0.9900 . ?
C10 H10H 0.9900 . ?
C10 C11 1.568(6) . ?
C10 C11A 1.550(7) . ?
C13 H13E 0.9900 . ?
C13 H13F 0.9900 . ?
C13 H13G 0.9900 . ?
C13 H13H 0.9900 . ?
C13 C14 1.491(9) . ?
C13 C12 1.549(7) . ?
C13 C12A 1.566(8) . ?
C14 H14G 0.9800 . ?
C14 H14H 0.9800 . ?
C14 H14I 0.9800 . ?
C11 H11E 0.9900 . ?
C11 H11F 0.9900 . ?
C11 C12 1.539(7) . ?
C12 H12E 0.9900 . ?
C12 H12F 0.9900 . ?
C11A H11G 0.9900 . ?
C11A H11H 0.9900 . ?
C11A C12A 1.546(8) . ?
C12A H12G 0.9900 . ?
C12A H12H 0.9900 . ?
S2 C7B 1.674(5) . ?
O3B C8B 1.221(6) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.438(6) . ?
N1B C7B 1.326(6) . ?
N2B H2B 0.8800 . ?
N2B C7B 1.393(6) . ?
N2B C8B 1.383(6) . ?
C1B C2B 1.382(7) . ?
C1B C6B 1.379(7) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.382(7) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.366(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.386(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(7) . ?
C6B H6B 0.9500 . ?
C8B C9B 1.497(7) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B H9BC 0.9900 . ?
C9B H9BD 0.9900 . ?
C9B C10B 1.522(5) . ?
C9B C10C 1.727(14) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11B 1.538(5) . ?
C11B H11A 0.9900 . ?
C11B H11B 0.9900 . ?
C11B C12B 1.563(5) . ?
C12B H12A 0.9900 . ?
C12B H12B 0.9900 . ?
C12B C13B 1.520(5) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C13B C14B 1.539(5) . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C10C C11C 1.529(7) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C11C C12C 1.572(7) . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C12C C13C 1.523(7) . ?
C13C H13C 0.9900 . ?
C13C H13D 0.9900 . ?
C13C C14C 1.529(7) . ?
C14C H14D 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 117.9 . . ?
C7 N1 H1 117.9 . . ?
C7 N1 C1 124.2(4) . . ?
C7 N2 H2 115.6 . . ?
C7 N2 C8 128.7(4) . . ?
C8 N2 H2 115.6 . . ?
C2 C1 N1 120.7(4) . . ?
C2 C1 C6 121.0(4) . . ?
C6 C1 N1 118.3(4) . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.5(5) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.8 . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 H6 120.8 . . ?
N1 C7 S1 124.3(3) . . ?
N1 C7 N2 117.0(4) . . ?
N2 C7 S1 118.7(3) . . ?
O1 C8 N2 122.2(4) . . ?
O1 C8 C9 123.9(4) . . ?
N2 C8 C9 113.9(4) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C8 C9 C10 114.0(4) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
C9 C10 H10G 109.4 . . ?
C9 C10 H10H 109.4 . . ?
C9 C10 C11 110.9(5) . . ?
C9 C10 C11A 111.2(6) . . ?
H10E C10 H10F 108.0 . . ?
H10G C10 H10H 108.0 . . ?
C11 C10 H10E 109.5 . . ?
C11 C10 H10F 109.5 . . ?
C11A C10 H10G 109.4 . . ?
C11A C10 H10H 109.4 . . ?
H13E C13 H13F 109.5 . . ?
H13G C13 H13H 105.4 . . ?
C14 C13 H13E 111.7 . . ?
C14 C13 H13F 111.7 . . ?
C14 C13 H13G 103.8 . . ?
C14 C13 H13H 103.8 . . ?
C14 C13 C12 100.2(6) . . ?
C14 C13 C12A 133.5(8) . . ?
C12 C13 H13E 111.7 . . ?
C12 C13 H13F 111.7 . . ?
C12A C13 H13G 103.8 . . ?
C12A C13 H13H 103.8 . . ?
C13 C14 H14G 109.5 . . ?
C13 C14 H14H 109.5 . . ?
C13 C14 H14I 109.5 . . ?
H14G C14 H14H 109.5 . . ?
H14G C14 H14I 109.5 . . ?
H14H C14 H14I 109.5 . . ?
C10 C11 H11E 109.3 . . ?
C10 C11 H11F 109.3 . . ?
H11E C11 H11F 108.0 . . ?
C12 C11 C10 111.5(6) . . ?
C12 C11 H11E 109.3 . . ?
C12 C11 H11F 109.3 . . ?
C13 C12 H12E 110.3 . . ?
C13 C12 H12F 110.3 . . ?
C11 C12 C13 107.0(6) . . ?
C11 C12 H12E 110.3 . . ?
C11 C12 H12F 110.3 . . ?
H12E C12 H12F 108.6 . . ?
C10 C11A H11G 110.2 . . ?
C10 C11A H11H 110.2 . . ?
H11G C11A H11H 108.5 . . ?
C12A C11A C10 107.7(7) . . ?
C12A C11A H11G 110.2 . . ?
C12A C11A H11H 110.2 . . ?
C13 C12A H12G 109.7 . . ?
C13 C12A H12H 109.7 . . ?
C11A C12A C13 110.0(7) . . ?
C11A C12A H12G 109.7 . . ?
C11A C12A H12H 109.7 . . ?
H12G C12A H12H 108.2 . . ?
C1B N1B H1B 118.6 . . ?
C7B N1B H1B 118.6 . . ?
C7B N1B C1B 122.8(4) . . ?
C7B N2B H2B 115.9 . . ?
C8B N2B H2B 115.9 . . ?
C8B N2B C7B 128.2(4) . . ?
C2B C1B N1B 120.2(4) . . ?
C6B C1B N1B 118.7(4) . . ?
C6B C1B C2B 121.1(4) . . ?
C1B C2B H2BA 120.4 . . ?
C1B C2B C3B 119.2(4) . . ?
C3B C2B H2BA 120.4 . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B C2B 120.5(5) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 119.9 . . ?
C3B C4B C5B 120.1(5) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C4B C5B C6B 120.1(5) . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B C5B 118.9(5) . . ?
C1B C6B H6B 120.6 . . ?
C5B C6B H6B 120.6 . . ?
N1B C7B S2 124.5(4) . . ?
N1B C7B N2B 116.7(4) . . ?
N2B C7B S2 118.8(3) . . ?
O3B C8B N2B 122.2(4) . . ?
O3B C8B C9B 123.3(4) . . ?
N2B C8B C9B 114.5(4) . . ?
C8B C9B H9BA 108.6 . . ?
C8B C9B H9BB 108.6 . . ?
C8B C9B H9BC 110.3 . . ?
C8B C9B H9BD 110.3 . . ?
C8B C9B C10B 114.5(5) . . ?
C8B C9B C10C 106.9(5) . . ?
H9BA C9B H9BB 107.6 . . ?
H9BC C9B H9BD 108.6 . . ?
C10B C9B H9BA 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
C10C C9B H9BC 110.3 . . ?
C10C C9B H9BD 110.3 . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B C11B 110.7(4) . . ?
H10A C10B H10B 108.1 . . ?
C11B C10B H10A 109.5 . . ?
C11B C10B H10B 109.5 . . ?
C10B C11B H11A 110.6 . . ?
C10B C11B H11B 110.6 . . ?
C10B C11B C12B 105.7(4) . . ?
H11A C11B H11B 108.7 . . ?
C12B C11B H11A 110.6 . . ?
C12B C11B H11B 110.6 . . ?
C11B C12B H12A 109.8 . . ?
C11B C12B H12B 109.8 . . ?
H12A C12B H12B 108.2 . . ?
C13B C12B C11B 109.5(5) . . ?
C13B C12B H12A 109.8 . . ?
C13B C12B H12B 109.8 . . ?
C12B C13B H13A 109.9 . . ?
C12B C13B H13B 109.9 . . ?
C12B C13B C14B 108.7(5) . . ?
H13A C13B H13B 108.3 . . ?
C14B C13B H13A 109.9 . . ?
C14B C13B H13B 109.9 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C9B C10C H10C 110.8 . . ?
C9B C10C H10D 110.8 . . ?
H10C C10C H10D 108.9 . . ?
C11C C10C C9B 104.7(9) . . ?
C11C C10C H10C 110.8 . . ?
C11C C10C H10D 110.8 . . ?
C10C C11C H11C 110.9 . . ?
C10C C11C H11D 110.9 . . ?
C10C C11C C12C 104.2(9) . . ?
H11C C11C H11D 108.9 . . ?
C12C C11C H11C 110.9 . . ?
C12C C11C H11D 110.9 . . ?
C11C C12C H12C 111.4 . . ?
C11C C12C H12D 111.4 . . ?
H12C C12C H12D 109.2 . . ?
C13C C12C C11C 102.0(9) . . ?
C13C C12C H12C 111.4 . . ?
C13C C12C H12D 111.4 . . ?
C12C C13C H13C 109.1 . . ?
C12C C13C H13D 109.1 . . ?
C12C C13C C14C 112.6(11) . . ?
H13C C13C H13D 107.8 . . ?
C14C C13C H13C 109.1 . . ?
C14C C13C H13D 109.1 . . ?
C13C C14C H14D 109.5 . . ?
C13C C14C H14E 109.5 . . ?
C13C C14C H14F 109.5 . . ?
H14D C14C H14E 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?

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
N1 H1 O1 0.88 2.00 2.681(5) 133.4 . yes
N1 H1 O3B 0.88 2.33 3.044(5) 137.9 . yes
N2 H2 S2 0.88 2.52 3.397(4) 172.3 1_565 yes
N1B H1B O1 0.88 2.34 3.009(5) 133.4 . yes
N1B H1B O3B 0.88 1.98 2.660(5) 133.6 . yes
N2B H2B S1 0.88 2.55 3.408(4) 166.8 1_545 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
O1 C8 C9 C10 28.7(7) . . . . ?
N1 C1 C2 C3 178.8(5) . . . . ?
N1 C1 C6 C5 -178.3(5) . . . . ?
N2 C8 C9 C10 -151.9(4) . . . . ?
C1 N1 C7 S1 -0.8(6) . . . . ?
C1 N1 C7 N2 178.7(4) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C7 N1 C1 C2 65.5(6) . . . . ?
C7 N1 C1 C6 -116.6(5) . . . . ?
C7 N2 C8 O1 0.7(7) . . . . ?
C7 N2 C8 C9 -178.7(4) . . . . ?
C8 N2 C7 S1 -172.1(4) . . . . ?
C8 N2 C7 N1 8.4(7) . . . . ?
C8 C9 C10 C11 -163.1(5) . . . . ?
C8 C9 C10 C11A 154.5(6) . . . . ?
C9 C10 C11 C12 -64.4(8) . . . . ?
C9 C10 C11A C12A 75.3(11) . . . . ?
C10 C11 C12 C13 -173.4(6) . . . . ?
C10 C11A C12A C13 -179.4(9) . . . . ?
C14 C13 C12 C11 -177.9(6) . . . . ?
C14 C13 C12A C11A 73.0(14) . . . . ?
O3B C8B C9B C10B 13.4(7) . . . . ?
O3B C8B C9B C10C 62.8(7) . . . . ?
N1B C1B C2B C3B 177.7(4) . . . . ?
N1B C1B C6B C5B -178.2(4) . . . . ?
N2B C8B C9B C10B -166.9(5) . . . . ?
N2B C8B C9B C10C -117.5(5) . . . . ?
C1B N1B C7B S2 1.7(6) . . . . ?
C1B N1B C7B N2B -178.8(4) . . . . ?
C1B C2B C3B C4B -0.5(7) . . . . ?
C2B C1B C6B C5B -1.8(7) . . . . ?
C2B C3B C4B C5B 0.2(8) . . . . ?
C3B C4B C5B C6B -0.7(8) . . . . ?
C4B C5B C6B C1B 1.4(7) . . . . ?
C6B C1B C2B C3B 1.3(7) . . . . ?
C7B N1B C1B C2B 77.7(6) . . . . ?
C7B N1B C1B C6B -105.9(5) . . . . ?
C7B N2B C8B O3B 2.6(7) . . . . ?
C7B N2B C8B C9B -177.1(4) . . . . ?
C8B N2B C7B S2 171.6(4) . . . . ?
C8B N2B C7B N1B -7.9(7) . . . . ?
C8B C9B C10B C11B 80.5(9) . . . . ?
C8B C9B C10C C11C -87.8(9) . . . . ?
C9B C10B C11B C12B -163.8(10) . . . . ?
C9B C10C C11C C12C -174.2(11) . . . . ?
C10B C11B C12B C13B -169.9(12) . . . . ?
C11B C12B C13B C14B 176.0(15) . . . . ?
C10C C11C C12C C13C 179.1(12) . . . . ?
C11C C12C C13C C14C 167.2(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_svshcan             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No reflections were observed above 45 degrees 2-theta,
to which final least squares refinements were limited.
;
####################################################################### 
# 
# 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_svncan
_database_code_depnum_ccdc_archive 'CCDC 2085267'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-02-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H24 N2 O S'
_chemical_formula_sum            'C16 H24 N2 O S'
_chemical_formula_weight         292.43
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.4780(13)
_cell_length_b                   5.2020(2)
_cell_length_c                   18.8610(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.9433(18)
_cell_angle_gamma                90
_cell_volume                     3380.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.131
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1007 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.8875. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.204
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10181
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.227
_diffrn_reflns_theta_max         23.227
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON II'
_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                1907
_reflns_number_total             2410
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       'APEX 3 (Bruker AXS)'
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.040
_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)+(0.0367P)²+1.4937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0899
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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
S1 S 0.45214(2) 0.58892(11) 0.42788(3) 0.0690(2) Uani 1 1 d . . . . .
O1 O 0.52242(4) -0.0280(3) 0.32043(7) 0.0722(4) Uani 1 1 d . . . . .
N1 N 0.45876(4) 0.2608(3) 0.32197(8) 0.0552(4) Uani 1 1 d . . . . .
H1 H 0.472663 0.153708 0.299127 0.066 Uiso 1 1 calc R . . . .
N2 N 0.50763(4) 0.2507(3) 0.40835(8) 0.0554(4) Uani 1 1 d . . . . .
H2 H 0.516641 0.314150 0.447662 0.067 Uiso 1 1 calc R . . . .
C1 C 0.42115(5) 0.3260(4) 0.29286(9) 0.0498(5) Uani 1 1 d . . . . .
C2 C 0.39033(6) 0.1748(4) 0.30919(11) 0.0681(6) Uani 1 1 d . . . . .
H2A H 0.393868 0.034413 0.339255 0.082 Uiso 1 1 calc R . . . .
C3 C 0.35401(6) 0.2313(5) 0.28088(13) 0.0826(7) Uani 1 1 d . . . . .
H3 H 0.333022 0.127786 0.291659 0.099 Uiso 1 1 calc R . . . .
C4 C 0.34856(7) 0.4372(5) 0.23732(12) 0.0774(7) Uani 1 1 d . . . . .
H4 H 0.323887 0.475854 0.218866 0.093 Uiso 1 1 calc R . . . .
C5 C 0.37933(7) 0.5861(4) 0.22088(12) 0.0776(7) Uani 1 1 d . . . . .
H5 H 0.375636 0.726592 0.190900 0.093 Uiso 1 1 calc R . . . .
C6 C 0.41608(6) 0.5311(4) 0.24825(11) 0.0664(6) Uani 1 1 d . . . . .
H6 H 0.437119 0.632467 0.236447 0.080 Uiso 1 1 calc R . . . .
C7 C 0.47323(5) 0.3567(3) 0.38217(9) 0.0499(5) Uani 1 1 d . . . . .
C8 C 0.52938(5) 0.0563(4) 0.37962(11) 0.0554(5) Uani 1 1 d . . . . .
C9 C 0.56251(5) -0.0335(4) 0.42658(10) 0.0596(5) Uani 1 1 d . . . . .
H9A H 0.571121 -0.200181 0.410249 0.071 Uiso 1 1 calc R . . . .
H9B H 0.553621 -0.054222 0.474483 0.071 Uiso 1 1 calc R . . . .
C10 C 0.59649(5) 0.1513(4) 0.42765(10) 0.0598(5) Uani 1 1 d . . . . .
H10A H 0.587215 0.322321 0.438616 0.072 Uiso 1 1 calc R . . . .
H10B H 0.607183 0.156926 0.380765 0.072 Uiso 1 1 calc R . . . .
C11 C 0.62840(6) 0.0783(4) 0.48117(12) 0.0697(6) Uani 1 1 d . . . . .
H11A H 0.616720 0.030053 0.525303 0.084 Uiso 1 1 calc R . . . .
H11B H 0.642018 -0.070808 0.463717 0.084 Uiso 1 1 calc R . . . .
C12 C 0.65735(6) 0.2906(4) 0.49587(13) 0.0778(7) Uani 1 1 d . . . . .
H12A H 0.670302 0.329662 0.452298 0.093 Uiso 1 1 calc R . . . .
H12B H 0.643373 0.443630 0.509587 0.093 Uiso 1 1 calc R . . . .
C13 C 0.68763(6) 0.2311(5) 0.55266(13) 0.0835(7) Uani 1 1 d . . . . .
H13A H 0.674638 0.180328 0.595281 0.100 Uiso 1 1 calc R . . . .
H13B H 0.702772 0.085297 0.537411 0.100 Uiso 1 1 calc R . . . .
C14 C 0.71478(7) 0.4477(5) 0.57086(14) 0.0876(7) Uani 1 1 d . . . . .
H14A H 0.699609 0.594409 0.585360 0.105 Uiso 1 1 calc R . . . .
H14B H 0.728092 0.496547 0.528420 0.105 Uiso 1 1 calc R . . . .
C15 C 0.74467(8) 0.3894(5) 0.62851(16) 0.1053(9) Uani 1 1 d . . . . .
H15A H 0.731421 0.335455 0.670554 0.126 Uiso 1 1 calc R . . . .
H15B H 0.760423 0.246245 0.613407 0.126 Uiso 1 1 calc R . . . .
C16 C 0.77073(10) 0.6081(6) 0.6477(2) 0.1443(14) Uani 1 1 d . . . . .
H16A H 0.784210 0.662384 0.606626 0.216 Uiso 1 1 calc GR . . . .
H16B H 0.789200 0.554673 0.684025 0.216 Uiso 1 1 calc GR . . . .
H16C H 0.755599 0.748309 0.664974 0.216 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
S1 C7 1.6653(19) . ?
O1 C8 1.216(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.432(2) . ?
N1 C7 1.322(2) . ?
N2 H2 0.8600 . ?
N2 C7 1.384(2) . ?
N2 C8 1.380(2) . ?
C1 C2 1.366(3) . ?
C1 C6 1.366(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.496(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.508(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.503(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.497(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.503(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.487(4) . ?
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
C1 N1 H1 118.3 . . ?
C7 N1 H1 118.3 . . ?
C7 N1 C1 123.37(15) . . ?
C7 N2 H2 115.8 . . ?
C8 N2 H2 115.8 . . ?
C8 N2 C7 128.48(16) . . ?
C2 C1 N1 118.58(17) . . ?
C2 C1 C6 120.31(18) . . ?
C6 C1 N1 121.09(18) . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 S1 124.04(14) . . ?
N1 C7 N2 116.71(16) . . ?
N2 C7 S1 119.24(14) . . ?
O1 C8 N2 122.12(18) . . ?
O1 C8 C9 123.64(18) . . ?
N2 C8 C9 114.22(17) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.60(16) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.16(16) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.57(17) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 114.81(19) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.0(2) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C13 C14 C15 115.0(2) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.6(2) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
N1 H1 O1 0.86 1.99 2.6605(19) 134.3 . yes
N1 H1 O1 0.86 2.46 3.164(2) 140.0 2_655 yes
N2 H2 S1 0.86 2.60 3.4453(15) 168.5 5_666 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
O1 C8 C9 C10 101.8(2) . . . . ?
N1 C1 C2 C3 -178.93(19) . . . . ?
N1 C1 C6 C5 179.48(18) . . . . ?
N2 C8 C9 C10 -76.4(2) . . . . ?
C1 N1 C7 S1 -7.0(3) . . . . ?
C1 N1 C7 N2 171.69(16) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C7 N1 C1 C2 -92.7(2) . . . . ?
C7 N1 C1 C6 88.9(2) . . . . ?
C7 N2 C8 O1 9.0(3) . . . . ?
C7 N2 C8 C9 -172.78(17) . . . . ?
C8 N2 C7 S1 179.09(15) . . . . ?
C8 N2 C7 N1 0.4(3) . . . . ?
C8 C9 C10 C11 173.53(17) . . . . ?
C9 C10 C11 C12 -165.69(18) . . . . ?
C10 C11 C12 C13 175.66(19) . . . . ?
C11 C12 C13 C14 -176.1(2) . . . . ?
C12 C13 C14 C15 179.1(2) . . . . ?
C13 C14 C15 C16 -178.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_svncan              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data was collected at room temperature. No reflections
were observed above a resolution of 0.93 Angstrom. Our trials to
collect the data at low temperature resulted in severe crystal
cracking.
;
####################################################################### 
# 
# 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_svs_acana
_database_code_depnum_ccdc_archive 'CCDC 2085263'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 N2 O S'
_chemical_formula_sum            'C9 H10 N2 O S'
_chemical_formula_weight         194.25
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9321(6)
_cell_length_b                   22.3757(14)
_cell_length_c                   8.8529(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.405(2)
_cell_angle_gamma                90
_cell_volume                     1831.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      25.056
_cell_measurement_theta_min      2.383
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1598 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7830.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31733
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-II'
_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                2539
_reflns_number_total             3271
_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       'APEX 3 (Bruker AXS)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.095
_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)+2.5457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N2B(H2B), N2(H2), N1(H1), C2(H2A), C5(H5), C6(H6), C6B(H6B),
 C2B(H2BA), C3(H3), C4(H4), C3B(H3B), C5B(H5B), C4B(H4B)
2.b Idealised Me refined as rotating group:
 C9B(H9BA,H9BB,H9BC), C9(H9A,H9B,H9C)
;
_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
S1B S 0.28736(7) 0.38404(3) 0.07767(8) 0.01751(18) Uani 1 1 d . . . . .
S1 S 1.19349(7) 0.54920(3) 0.82279(8) 0.02011(18) Uani 1 1 d . . . . .
O1B O 0.59607(19) 0.52237(7) 0.4005(2) 0.0183(4) Uani 1 1 d . . . . .
O1 O 0.77075(18) 0.44544(8) 0.6482(2) 0.0204(4) Uani 1 1 d . . . . .
N1B N 0.5236(2) 0.40814(9) 0.3389(2) 0.0141(5) Uani 1 1 d . . . . .
H1B H 0.583250 0.435367 0.398882 0.017 Uiso 1 1 calc R U . . .
N2B N 0.4139(2) 0.48785(9) 0.1760(2) 0.0144(5) Uani 1 1 d . . . . .
H2B H 0.347440 0.499512 0.084073 0.017 Uiso 1 1 calc R U . . .
N2 N 1.0063(2) 0.46376(9) 0.8035(2) 0.0138(5) Uani 1 1 d . . . . .
H2 H 1.081452 0.448398 0.881279 0.017 Uiso 1 1 calc R U . . .
N1 N 0.9108(2) 0.54616(9) 0.6418(2) 0.0135(5) Uani 1 1 d . . . . .
H1 H 0.830790 0.524910 0.604739 0.016 Uiso 1 1 calc R U . . .
C1 C 0.9054(3) 0.60582(11) 0.5799(3) 0.0121(5) Uani 1 1 d . . . . .
C1B C 0.5519(3) 0.34753(11) 0.3922(3) 0.0132(6) Uani 1 1 d . . . . .
C8B C 0.5022(3) 0.53247(11) 0.2694(3) 0.0142(6) Uani 1 1 d . . . . .
C8 C 0.8837(3) 0.42848(11) 0.7502(3) 0.0143(6) Uani 1 1 d . . . . .
C2 C 0.8383(3) 0.61439(11) 0.4147(3) 0.0141(6) Uani 1 1 d . . . . .
H2A H 0.805336 0.581114 0.344110 0.017 Uiso 1 1 calc R U . . .
C7 C 1.0264(3) 0.52026(11) 0.7505(3) 0.0145(6) Uani 1 1 d . . . . .
C7B C 0.4170(3) 0.42737(11) 0.2087(3) 0.0132(6) Uani 1 1 d . . . . .
C5 C 0.9381(3) 0.71102(11) 0.6190(3) 0.0169(6) Uani 1 1 d . . . . .
H5 H 0.973931 0.744183 0.689301 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9552(3) 0.65406(11) 0.6825(3) 0.0152(6) Uani 1 1 d . . . . .
H6 H 1.000865 0.648022 0.796090 0.018 Uiso 1 1 calc R U . . .
C6B C 0.4528(3) 0.31472(11) 0.4347(3) 0.0174(6) Uani 1 1 d . . . . .
H6B H 0.361114 0.331205 0.421653 0.021 Uiso 1 1 calc R U . . .
C2B C 0.6859(3) 0.32381(11) 0.4110(3) 0.0153(6) Uani 1 1 d . . . . .
H2BA H 0.753607 0.346716 0.382552 0.018 Uiso 1 1 calc R U . . .
C9B C 0.4744(3) 0.59285(11) 0.1924(3) 0.0172(6) Uani 1 1 d . . . . .
H9BA H 0.498956 0.623596 0.276987 0.026 Uiso 1 1 calc R U . . .
H9BB H 0.372059 0.596314 0.123274 0.026 Uiso 1 1 calc R U . . .
H9BC H 0.534110 0.598269 0.126361 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8197(3) 0.67191(11) 0.3529(3) 0.0161(6) Uani 1 1 d . . . . .
H3 H 0.772148 0.678023 0.239577 0.019 Uiso 1 1 calc R U . . .
C4 C 0.8694(3) 0.72046(11) 0.4541(3) 0.0172(6) Uani 1 1 d . . . . .
H4 H 0.856680 0.759851 0.411088 0.021 Uiso 1 1 calc R U . . .
C3B C 0.7204(3) 0.26640(11) 0.4717(3) 0.0190(6) Uani 1 1 d . . . . .
H3B H 0.811645 0.249675 0.483510 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9018(3) 0.36824(11) 0.8280(3) 0.0190(6) Uani 1 1 d . . . . .
H9A H 0.883377 0.371011 0.929244 0.028 Uiso 1 1 calc R U . . .
H9B H 1.000655 0.354004 0.851472 0.028 Uiso 1 1 calc R U . . .
H9C H 0.833076 0.340194 0.754214 0.028 Uiso 1 1 calc R U . . .
C5B C 0.4891(3) 0.25748(12) 0.4965(3) 0.0212(6) Uani 1 1 d . . . . .
H5B H 0.421855 0.234678 0.526063 0.025 Uiso 1 1 calc R U . . .
C4B C 0.6225(3) 0.23342(12) 0.5152(3) 0.0209(6) Uani 1 1 d . . . . .
H4B H 0.646781 0.194253 0.557876 0.025 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
S1B C7B 1.689(3) . ?
S1 C7 1.676(3) . ?
O1B C8B 1.216(3) . ?
O1 C8 1.216(3) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.430(3) . ?
N1B C7B 1.321(3) . ?
N2B H2B 0.8800 . ?
N2B C8B 1.386(3) . ?
N2B C7B 1.382(3) . ?
N2 H2 0.8800 . ?
N2 C8 1.381(3) . ?
N2 C7 1.388(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.437(3) . ?
N1 C7 1.332(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.381(3) . ?
C1B C6B 1.385(3) . ?
C1B C2B 1.386(3) . ?
C8B C9B 1.493(3) . ?
C8 C9 1.494(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(3) . ?
C5 C4 1.384(4) . ?
C6 H6 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.388(4) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.386(3) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(3) . ?
C4 H4 0.9500 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.383(4) . ?
C4B H4B 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
C1B N1B H1B 116.7 . . ?
C7B N1B H1B 116.7 . . ?
C7B N1B C1B 126.5(2) . . ?
C8B N2B H2B 115.8 . . ?
C7B N2B H2B 115.8 . . ?
C7B N2B C8B 128.3(2) . . ?
C8 N2 H2 115.7 . . ?
C8 N2 C7 128.5(2) . . ?
C7 N2 H2 115.7 . . ?
C1 N1 H1 117.2 . . ?
C7 N1 H1 117.2 . . ?
C7 N1 C1 125.6(2) . . ?
C2 C1 N1 118.0(2) . . ?
C6 C1 N1 121.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
C6B C1B N1B 121.3(2) . . ?
C6B C1B C2B 120.7(2) . . ?
C2B C1B N1B 117.9(2) . . ?
O1B C8B N2B 122.2(2) . . ?
O1B C8B C9B 123.6(2) . . ?
N2B C8B C9B 114.1(2) . . ?
O1 C8 N2 122.3(2) . . ?
O1 C8 C9 123.1(2) . . ?
N2 C8 C9 114.5(2) . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C3 C2 H2A 120.3 . . ?
N2 C7 S1 117.88(19) . . ?
N1 C7 S1 125.47(19) . . ?
N1 C7 N2 116.6(2) . . ?
N1B C7B S1B 125.43(19) . . ?
N1B C7B N2B 116.8(2) . . ?
N2B C7B S1B 117.73(18) . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C1B C6B H6B 120.4 . . ?
C1B C6B C5B 119.2(2) . . ?
C5B C6B H6B 120.4 . . ?
C1B C2B H2BA 120.2 . . ?
C1B C2B C3B 119.5(2) . . ?
C3B C2B H2BA 120.2 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B C2B 120.2(2) . . ?
C4B C3B H3B 119.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B C6B 120.4(2) . . ?
C4B C5B H5B 119.8 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0(2) . . ?
C5B C4B H4B 120.0 . . ?

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
N1B C1B C6B C5B -175.5(2) . . . . ?
N1B C1B C2B C3B 176.2(2) . . . . ?
N1 C1 C2 C3 174.2(2) . . . . ?
N1 C1 C6 C5 -175.1(2) . . . . ?
C1 N1 C7 S1 -6.8(3) . . . . ?
C1 N1 C7 N2 175.4(2) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C1B N1B C7B S1B 1.4(4) . . . . ?
C1B N1B C7B N2B -177.1(2) . . . . ?
C1B C6B C5B C4B -0.1(4) . . . . ?
C1B C2B C3B C4B -0.9(4) . . . . ?
C8B N2B C7B S1B 175.73(19) . . . . ?
C8B N2B C7B N1B -5.7(4) . . . . ?
C8 N2 C7 S1 -173.01(19) . . . . ?
C8 N2 C7 N1 5.0(4) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C7 N2 C8 O1 -3.1(4) . . . . ?
C7 N2 C8 C9 176.9(2) . . . . ?
C7 N1 C1 C2 135.0(2) . . . . ?
C7 N1 C1 C6 -50.1(3) . . . . ?
C7B N1B C1B C6B -62.0(3) . . . . ?
C7B N1B C1B C2B 122.4(3) . . . . ?
C7B N2B C8B O1B -1.6(4) . . . . ?
C7B N2B C8B C9B 176.6(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C6B C1B C2B C3B 0.6(4) . . . . ?
C6B C5B C4B C3B -0.2(4) . . . . ?
C2B C1B C6B C5B -0.1(4) . . . . ?
C2B C3B C4B C5B 0.7(4) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT430_svs_acana           
;
PROBLEM: Short Inter D...A Contact  O1       ..O1B      .       2.83 Ang.  
RESPONSE: No special instructions were added or BUMP instructions 
were used to keep inter O1 .. O1B closer or bump apart. No efforts
were made other than to get the refined positions. It should be noted
that the data intensity decreased rapidly with increasing 2-theta
and hence data integration and the final least squares refinement 
were restrained to 50 degrees.
;
####################################################################### 
# 
# 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_svphcnap
_database_code_depnum_ccdc_archive 'CCDC 2085266'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H36 Cl2 N2 O Ru S'
_chemical_formula_sum            'C28 H36 Cl2 N2 O Ru S'
_chemical_formula_weight         620.62
_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'
Cl Cl 0.1484 0.1585 '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                   10.3251(3)
_cell_length_b                   14.2609(4)
_cell_length_c                   20.2233(6)
_cell_angle_alpha                72.4080(10)
_cell_angle_beta                 75.7970(10)
_cell_angle_gamma                85.5710(10)
_cell_volume                     2751.74(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.498
_cell_measurement_theta_min      2.997
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7877.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.542
_exptl_crystal_size_min          0.278
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137278
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-III'
_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                14619
_reflns_number_total             16752
_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       'APEX 3 (Bruker AXS)'
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         16752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+1.9438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0656
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C25B(H25B)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,
 H17b), C13B(H13c,H13d), C14B(H14c,H14d), C15B(H15c,H15d), C16B(H16c,H16d),
 C17B(H17c,H17d)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C20(H20), C21(H21), C23(H23), C24(H24), N1B(H1B), N2B(H2B), C3B(H3B), C4B(H4B),
  C5B(H5B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C20B(H20B), C21B(H21B),
 C23B(H23B), C24B(H24B)
2.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c), C18B(H18d,H18e,H18f), C26B(H26d,H26e,H26f), C27B(H27d,H27e,H27f),
 C28B(H28d,H28e,H28f)
;
_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 0.71327(2) 0.95302(2) 0.64503(2) 0.01221(3) Uani 1 1 d . . . . .
Cl1 Cl 0.78581(4) 0.86650(2) 0.75516(2) 0.01854(7) Uani 1 1 d . . . . .
Cl2 Cl 0.83066(3) 0.82908(2) 0.59171(2) 0.01792(7) Uani 1 1 d . . . . .
S1 S 0.51596(3) 0.85541(2) 0.67186(2) 0.01583(7) Uani 1 1 d . . . . .
O1 O 0.57671(12) 0.53379(8) 0.78976(7) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.45096(12) 0.66866(9) 0.70596(7) 0.0171(2) Uani 1 1 d . . . . .
H1 H 0.457164 0.606393 0.729982 0.021 Uiso 1 1 calc R U . . .
N2 N 0.62305(12) 0.69825(9) 0.75224(7) 0.0164(2) Uani 1 1 d . . . . .
H2 H 0.677499 0.741934 0.753430 0.020 Uiso 1 1 calc R U . . .
C1 C 0.53132(14) 0.73285(10) 0.71127(8) 0.0143(2) Uani 1 1 d . . . . .
C2 C 0.35459(14) 0.69552(10) 0.66314(8) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.22790(15) 0.72301(11) 0.69209(8) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.206542 0.729111 0.739055 0.022 Uiso 1 1 calc R U . . .
C4 C 0.12960(15) 0.74217(11) 0.65185(9) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.042391 0.762021 0.671553 0.024 Uiso 1 1 calc R U . . .
C5 C 0.15978(15) 0.73218(11) 0.58455(9) 0.0196(3) Uani 1 1 d . . . . .
H5 H 0.092405 0.743924 0.558326 0.024 Uiso 1 1 calc R U . . .
C6 C 0.29013(15) 0.70453(10) 0.55318(8) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.39088(14) 0.68748(10) 0.59270(8) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.32336(17) 0.69231(12) 0.48408(9) 0.0233(3) Uani 1 1 d . . . . .
H8 H 0.257263 0.703364 0.457098 0.028 Uiso 1 1 calc R U . . .
C9 C 0.44962(19) 0.66477(13) 0.45567(10) 0.0285(3) Uani 1 1 d . . . . .
H9 H 0.469987 0.655677 0.409582 0.034 Uiso 1 1 calc R U . . .
C10 C 0.54952(18) 0.64982(14) 0.49440(10) 0.0296(4) Uani 1 1 d . . . . .
H10 H 0.637185 0.631698 0.473899 0.036 Uiso 1 1 calc R U . . .
C11 C 0.52146(16) 0.66116(12) 0.56124(9) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.589817 0.651351 0.586709 0.027 Uiso 1 1 calc R U . . .
C12 C 0.63871(15) 0.60221(10) 0.79170(8) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.73695(15) 0.58865(11) 0.83805(8) 0.0173(3) Uani 1 1 d . . . . .
H13A H 0.698848 0.542378 0.885381 0.021 Uiso 1 1 calc R U . . .
H13B H 0.750220 0.652613 0.845184 0.021 Uiso 1 1 calc R U . . .
C14 C 0.87245(15) 0.54938(11) 0.80641(8) 0.0175(3) Uani 1 1 d . . . . .
H14A H 0.860628 0.484758 0.799907 0.021 Uiso 1 1 calc R U . . .
H14B H 0.911740 0.595265 0.759102 0.021 Uiso 1 1 calc R U . . .
C15 C 0.96634(15) 0.53846(11) 0.85604(8) 0.0182(3) Uani 1 1 d . . . . .
H15A H 0.978544 0.603861 0.861202 0.022 Uiso 1 1 calc R U . . .
H15B H 0.923512 0.495250 0.903774 0.022 Uiso 1 1 calc R U . . .
C16 C 1.10323(15) 0.49623(11) 0.83089(8) 0.0195(3) Uani 1 1 d . . . . .
H16A H 1.142828 0.535435 0.781316 0.023 Uiso 1 1 calc R U . . .
H16B H 1.092291 0.427992 0.830626 0.023 Uiso 1 1 calc R U . . .
C17 C 1.19914(16) 0.49587(12) 0.87779(9) 0.0237(3) Uani 1 1 d . . . . .
H17A H 1.290536 0.481517 0.853278 0.028 Uiso 1 1 calc R U . . .
H17B H 1.199953 0.562257 0.883662 0.028 Uiso 1 1 calc R U . . .
C18 C 1.16238(17) 0.42084(14) 0.95129(10) 0.0284(3) Uani 1 1 d . . . . .
H18A H 1.168375 0.354393 0.946111 0.043 Uiso 1 1 calc R U . . .
H18B H 1.070930 0.433222 0.975358 0.043 Uiso 1 1 calc R U . . .
H18C H 1.224214 0.426648 0.979666 0.043 Uiso 1 1 calc R U . . .
C19 C 0.84510(14) 1.07853(10) 0.62661(8) 0.0153(2) Uani 1 1 d . . . . .
C20 C 0.72032(14) 1.08553(10) 0.67546(8) 0.0163(3) Uani 1 1 d . . . . .
H20 H 0.721045 1.091068 0.721021 0.020 Uiso 1 1 calc R U . . .
C21 C 0.59690(14) 1.08444(10) 0.65776(8) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.516020 1.090830 0.690756 0.020 Uiso 1 1 calc R U . . .
C22 C 0.59307(14) 1.07373(10) 0.59026(8) 0.0166(3) Uani 1 1 d . . . . .
C23 C 0.71498(14) 1.06218(10) 0.54312(8) 0.0166(3) Uani 1 1 d . . . . .
H23 H 0.714088 1.051880 0.498966 0.020 Uiso 1 1 calc R U . . .
C24 C 0.83963(14) 1.06580(10) 0.56105(8) 0.0163(3) Uani 1 1 d . . . . .
H24 H 0.920478 1.059490 0.528002 0.020 Uiso 1 1 calc R U . . .
C25 C 0.97418(15) 1.08222(11) 0.64820(8) 0.0187(3) Uani 1 1 d . . . . .
H25 H 0.955540 1.058422 0.701465 0.022 Uiso 1 1 calc R U . . .
C26 C 1.01991(18) 1.18923(12) 0.62432(11) 0.0292(4) Uani 1 1 d . . . . .
H26A H 1.044712 1.212902 0.572083 0.044 Uiso 1 1 calc R U . . .
H26B H 1.097318 1.193526 0.643221 0.044 Uiso 1 1 calc R U . . .
H26C H 0.947003 1.229831 0.642338 0.044 Uiso 1 1 calc R U . . .
C27 C 1.08425(16) 1.01743(13) 0.61900(11) 0.0283(4) Uani 1 1 d . . . . .
H27A H 1.049497 0.951054 0.629992 0.042 Uiso 1 1 calc R U . . .
H27B H 1.159651 1.014230 0.641080 0.042 Uiso 1 1 calc R U . . .
H27C H 1.114236 1.045445 0.567181 0.042 Uiso 1 1 calc R U . . .
C28 C 0.46149(15) 1.07260(12) 0.57145(9) 0.0228(3) Uani 1 1 d . . . . .
H28A H 0.460427 1.018163 0.551431 0.034 Uiso 1 1 calc R U . . .
H28B H 0.448987 1.134974 0.536193 0.034 Uiso 1 1 calc R U . . .
H28C H 0.389125 1.063934 0.614461 0.034 Uiso 1 1 calc R U . . .
Ru1B Ru 0.31240(2) 0.02350(2) 0.86756(2) 0.01115(3) Uani 1 1 d . . . . .
Cl1B Cl 0.18948(3) 0.15075(2) 0.91511(2) 0.01431(6) Uani 1 1 d . . . . .
Cl2B Cl 0.24513(3) 0.10322(2) 0.75450(2) 0.01531(6) Uani 1 1 d . . . . .
S1B S 0.50986(3) 0.12294(2) 0.84107(2) 0.01386(6) Uani 1 1 d . . . . .
O1B O 0.41293(11) 0.44129(8) 0.72733(6) 0.0198(2) Uani 1 1 d . . . . .
N1B N 0.56076(12) 0.31419(8) 0.80601(7) 0.0143(2) Uani 1 1 d . . . . .
H1B H 0.543427 0.375784 0.784658 0.017 Uiso 1 1 calc R U . . .
N2B N 0.38804(12) 0.27421(9) 0.76558(7) 0.0155(2) Uani 1 1 d . . . . .
H2B H 0.339462 0.226768 0.764648 0.019 Uiso 1 1 calc R U . . .
C1B C 0.48561(13) 0.24520(10) 0.80273(7) 0.0128(2) Uani 1 1 d . . . . .
C2B C 0.66804(13) 0.29595(10) 0.84171(8) 0.0138(2) Uani 1 1 d . . . . .
C3B C 0.78796(14) 0.25950(10) 0.81213(8) 0.0172(3) Uani 1 1 d . . . . .
H3B H 0.798000 0.241591 0.769545 0.021 Uiso 1 1 calc R U . . .
C4B C 0.89635(14) 0.24864(10) 0.84500(9) 0.0188(3) Uani 1 1 d . . . . .
H4B H 0.978769 0.222316 0.824978 0.023 Uiso 1 1 calc R U . . .
C5B C 0.88282(14) 0.27597(10) 0.90564(8) 0.0178(3) Uani 1 1 d . . . . .
H5B H 0.957044 0.270096 0.926616 0.021 Uiso 1 1 calc R U . . .
C6B C 0.75975(14) 0.31295(10) 0.93768(8) 0.0158(3) Uani 1 1 d . . . . .
C7B C 0.64879(14) 0.32149(10) 0.90605(8) 0.0140(2) Uani 1 1 d . . . . .
C8B C 0.74259(16) 0.33971(11) 1.00152(8) 0.0203(3) Uani 1 1 d . . . . .
H8B H 0.816348 0.335791 1.022564 0.024 Uiso 1 1 calc R U . . .
C9B C 0.62118(17) 0.37106(12) 1.03304(9) 0.0232(3) Uani 1 1 d . . . . .
H9B H 0.611000 0.388602 1.075776 0.028 Uiso 1 1 calc R U . . .
C10B C 0.51086(16) 0.37736(12) 1.00207(9) 0.0225(3) Uani 1 1 d . . . . .
H10B H 0.426446 0.398104 1.024676 0.027 Uiso 1 1 calc R U . . .
C11B C 0.52420(14) 0.35395(11) 0.93999(8) 0.0175(3) Uani 1 1 d . . . . .
H11B H 0.449436 0.359486 0.919461 0.021 Uiso 1 1 calc R U . . .
C12B C 0.35596(14) 0.36843(10) 0.72934(7) 0.0146(2) Uani 1 1 d . . . . .
C13B C 0.24502(14) 0.37027(10) 0.69231(8) 0.0166(3) Uani 1 1 d . . . . .
H13C H 0.159158 0.356365 0.728396 0.020 Uiso 1 1 calc R U . . .
H13D H 0.260894 0.317564 0.668671 0.020 Uiso 1 1 calc R U . . .
C14B C 0.23446(15) 0.46835(11) 0.63705(8) 0.0175(3) Uani 1 1 d . . . . .
H14C H 0.322325 0.484512 0.603005 0.021 Uiso 1 1 calc R U . . .
H14D H 0.212202 0.520316 0.661281 0.021 Uiso 1 1 calc R U . . .
C15B C 0.12890(15) 0.46837(11) 0.59570(8) 0.0181(3) Uani 1 1 d . . . . .
H15C H 0.138130 0.529584 0.555392 0.022 Uiso 1 1 calc R U . . .
H15D H 0.146911 0.412378 0.575334 0.022 Uiso 1 1 calc R U . . .
C16B C -0.01402(16) 0.46110(13) 0.63956(8) 0.0226(3) Uani 1 1 d . . . . .
H16C H -0.030298 0.513181 0.663783 0.027 Uiso 1 1 calc R U . . .
H16D H -0.026763 0.396694 0.676803 0.027 Uiso 1 1 calc R U . . .
C17B C -0.11532(16) 0.47172(13) 0.59425(9) 0.0240(3) Uani 1 1 d . . . . .
H17C H -0.108310 0.538782 0.560340 0.029 Uiso 1 1 calc R U . . .
H17D H -0.092273 0.424449 0.565951 0.029 Uiso 1 1 calc R U . . .
C18B C -0.25859(18) 0.45432(18) 0.63701(11) 0.0381(5) Uani 1 1 d . . . . .
H18D H -0.318316 0.465925 0.604402 0.057 Uiso 1 1 calc R U . . .
H18E H -0.281725 0.499501 0.666296 0.057 Uiso 1 1 calc R U . . .
H18F H -0.268364 0.386298 0.667980 0.057 Uiso 1 1 calc R U . . .
C19B C 0.17907(14) -0.09945(10) 0.88530(8) 0.0146(2) Uani 1 1 d . . . . .
C20B C 0.17972(14) -0.08456(10) 0.95096(8) 0.0151(2) Uani 1 1 d . . . . .
H20B H 0.097489 -0.075082 0.981861 0.018 Uiso 1 1 calc R U . . .
C21B C 0.30225(14) -0.08346(10) 0.97194(8) 0.0158(3) Uani 1 1 d . . . . .
H21B H 0.300171 -0.073009 1.016412 0.019 Uiso 1 1 calc R U . . .
C22B C 0.42640(14) -0.09775(10) 0.92726(8) 0.0162(3) Uani 1 1 d . . . . .
C23B C 0.42660(14) -0.11057(10) 0.85995(8) 0.0170(3) Uani 1 1 d . . . . .
H23B H 0.508886 -0.118779 0.828611 0.020 Uiso 1 1 calc R U . . .
C24B C 0.30583(14) -0.11112(10) 0.83967(8) 0.0161(3) Uani 1 1 d . . . . .
H24B H 0.308237 -0.119461 0.794516 0.019 Uiso 1 1 calc R U . . .
C25B C 0.05260(15) -0.09942(10) 0.85992(8) 0.0172(3) Uani 1 1 d . . . . .
H25B H 0.077307 -0.079674 0.806593 0.021 Uiso 1 1 calc R U . . .
C26B C -0.00137(19) -0.20442(12) 0.88627(11) 0.0308(4) Uani 1 1 d . . . . .
H26D H 0.069316 -0.249078 0.871767 0.046 Uiso 1 1 calc R U . . .
H26E H -0.076883 -0.207114 0.865524 0.046 Uiso 1 1 calc R U . . .
H26F H -0.031127 -0.224362 0.938411 0.046 Uiso 1 1 calc R U . . .
C27B C -0.05418(16) -0.02770(12) 0.88259(10) 0.0241(3) Uani 1 1 d . . . . .
H27D H -0.090092 -0.051070 0.934299 0.036 Uiso 1 1 calc R U . . .
H27E H -0.126455 -0.023506 0.858166 0.036 Uiso 1 1 calc R U . . .
H27F H -0.014512 0.037478 0.869833 0.036 Uiso 1 1 calc R U . . .
C28B C 0.55585(15) -0.09802(11) 0.94844(9) 0.0214(3) Uani 1 1 d . . . . .
H28D H 0.621739 -0.058438 0.907854 0.032 Uiso 1 1 calc R U . . .
H28E H 0.588759 -0.165715 0.962917 0.032 Uiso 1 1 calc R U . . .
H28F H 0.541658 -0.070089 0.988395 0.032 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 Cl1 2.4614(4) . ?
Ru1 Cl2 2.4363(3) . ?
Ru1 S1 2.4128(4) . ?
Ru1 C19 2.2181(13) . ?
Ru1 C20 2.1684(14) . ?
Ru1 C21 2.1942(14) . ?
Ru1 C22 2.2188(14) . ?
Ru1 C23 2.1722(14) . ?
Ru1 C24 2.1816(14) . ?
S1 C1 1.7007(14) . ?
O1 C12 1.2228(18) . ?
N1 H1 0.8800 . ?
N1 C1 1.3260(17) . ?
N1 C2 1.4319(18) . ?
N2 H2 0.8800 . ?
N2 C1 1.3757(18) . ?
N2 C12 1.3811(18) . ?
C2 C3 1.375(2) . ?
C2 C7 1.419(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(2) . ?
C6 C7 1.425(2) . ?
C6 C8 1.416(2) . ?
C7 C11 1.417(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.5072(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.436(2) . ?
C19 C24 1.406(2) . ?
C19 C25 1.510(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.408(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.429(2) . ?
C22 C23 1.412(2) . ?
C22 C28 1.500(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.429(2) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.529(2) . ?
C25 C27 1.527(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ru1B Cl1B 2.4350(3) . ?
Ru1B Cl2B 2.4675(3) . ?
Ru1B S1B 2.4302(3) . ?
Ru1B C19B 2.2018(13) . ?
Ru1B C20B 2.1720(14) . ?
Ru1B C21B 2.1826(14) . ?
Ru1B C22B 2.2258(14) . ?
Ru1B C23B 2.1932(14) . ?
Ru1B C24B 2.1685(14) . ?
S1B C1B 1.7072(14) . ?
O1B C12B 1.2183(17) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.3255(17) . ?
N1B C2B 1.4320(17) . ?
N2B H2B 0.8800 . ?
N2B C1B 1.3673(17) . ?
N2B C12B 1.3811(17) . ?
C2B C3B 1.373(2) . ?
C2B C7B 1.419(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.412(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.368(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.418(2) . ?
C6B C7B 1.4239(18) . ?
C6B C8B 1.421(2) . ?
C7B C11B 1.417(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.368(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.414(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.367(2) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.5093(19) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.5193(19) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.5279(19) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.517(2) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.523(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.516(2) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.408(2) . ?
C19B C24B 1.435(2) . ?
C19B C25B 1.5157(19) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.4322(19) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.416(2) . ?
C22B C23B 1.427(2) . ?
C22B C28B 1.500(2) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.406(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.529(2) . ?
C25B C27B 1.527(2) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 88.604(13) . . ?
S1 Ru1 Cl1 96.177(12) . . ?
S1 Ru1 Cl2 85.924(13) . . ?
C19 Ru1 Cl1 90.27(4) . . ?
C19 Ru1 Cl2 111.56(4) . . ?
C19 Ru1 S1 161.56(4) . . ?
C19 Ru1 C22 81.07(5) . . ?
C20 Ru1 Cl1 85.80(4) . . ?
C20 Ru1 Cl2 149.03(4) . . ?
C20 Ru1 S1 124.95(4) . . ?
C20 Ru1 C19 38.19(5) . . ?
C20 Ru1 C21 37.66(5) . . ?
C20 Ru1 C22 68.16(5) . . ?
C20 Ru1 C23 80.66(5) . . ?
C20 Ru1 C24 67.84(6) . . ?
C21 Ru1 Cl1 110.15(4) . . ?
C21 Ru1 Cl2 161.21(4) . . ?
C21 Ru1 S1 92.99(4) . . ?
C21 Ru1 C19 68.57(5) . . ?
C21 Ru1 C22 37.78(6) . . ?
C22 Ru1 Cl1 147.64(4) . . ?
C22 Ru1 Cl2 123.61(4) . . ?
C22 Ru1 S1 84.31(4) . . ?
C23 Ru1 Cl1 158.14(4) . . ?
C23 Ru1 Cl2 94.21(4) . . ?
C23 Ru1 S1 105.64(4) . . ?
C23 Ru1 C19 68.52(5) . . ?
C23 Ru1 C21 67.99(6) . . ?
C23 Ru1 C22 37.50(5) . . ?
C23 Ru1 C24 38.31(5) . . ?
C24 Ru1 Cl1 120.24(4) . . ?
C24 Ru1 Cl2 89.19(4) . . ?
C24 Ru1 S1 143.13(4) . . ?
C24 Ru1 C19 37.27(5) . . ?
C24 Ru1 C21 80.44(5) . . ?
C24 Ru1 C22 68.29(5) . . ?
C1 S1 Ru1 116.03(5) . . ?
C1 N1 H1 118.3 . . ?
C1 N1 C2 123.34(12) . . ?
C2 N1 H1 118.3 . . ?
C1 N2 H2 116.6 . . ?
C1 N2 C12 126.87(12) . . ?
C12 N2 H2 116.6 . . ?
N1 C1 S1 120.75(10) . . ?
N1 C1 N2 118.32(12) . . ?
N2 C1 S1 120.85(10) . . ?
C3 C2 N1 119.71(14) . . ?
C3 C2 C7 121.67(13) . . ?
C7 C2 N1 118.53(13) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.86(14) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.11(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.16(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.11(14) . . ?
C8 C6 C5 122.25(14) . . ?
C8 C6 C7 118.63(14) . . ?
C2 C7 C6 118.03(13) . . ?
C11 C7 C2 122.68(13) . . ?
C11 C7 C6 119.28(14) . . ?
C6 C8 H8 119.6 . . ?
C9 C8 C6 120.78(15) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.37(16) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.60(16) . . ?
C11 C10 H10 119.7 . . ?
C7 C11 H11 119.8 . . ?
C10 C11 C7 120.31(15) . . ?
C10 C11 H11 119.8 . . ?
O1 C12 N2 122.65(13) . . ?
O1 C12 C13 122.70(13) . . ?
N2 C12 C13 114.65(12) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 113.11(12) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.92(12) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.37(13) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C15 C16 C17 112.92(13) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.30(13) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Ru1 69.03(8) . . ?
C20 C19 C25 119.32(13) . . ?
C24 C19 Ru1 69.96(8) . . ?
C24 C19 C20 117.31(13) . . ?
C24 C19 C25 123.34(13) . . ?
C25 C19 Ru1 130.83(10) . . ?
Ru1 C20 H20 128.3 . . ?
C19 C20 Ru1 72.78(8) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 Ru1 72.17(8) . . ?
C21 C20 C19 121.86(13) . . ?
C21 C20 H20 119.1 . . ?
Ru1 C21 H21 130.4 . . ?
C20 C21 Ru1 70.18(8) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.13(13) . . ?
C22 C21 Ru1 72.04(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 Ru1 70.18(8) . . ?
C21 C22 C28 120.07(14) . . ?
C23 C22 Ru1 69.46(8) . . ?
C23 C22 C21 118.47(13) . . ?
C23 C22 C28 121.44(14) . . ?
C28 C22 Ru1 131.21(10) . . ?
Ru1 C23 H23 128.4 . . ?
C22 C23 Ru1 73.04(8) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.78(13) . . ?
C24 C23 Ru1 71.20(8) . . ?
C24 C23 H23 119.6 . . ?
Ru1 C24 H24 130.0 . . ?
C19 C24 Ru1 72.77(8) . . ?
C19 C24 C23 121.35(13) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 Ru1 70.49(8) . . ?
C23 C24 H24 119.3 . . ?
C19 C25 H25 107.9 . . ?
C19 C25 C26 108.79(12) . . ?
C19 C25 C27 113.38(13) . . ?
C26 C25 H25 107.9 . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 110.78(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1B Ru1B Cl2B 88.460(12) . . ?
S1B Ru1B Cl1B 86.282(12) . . ?
S1B Ru1B Cl2B 96.631(12) . . ?
C19B Ru1B Cl1B 110.30(4) . . ?
C19B Ru1B Cl2B 88.30(4) . . ?
C19B Ru1B S1B 162.88(4) . . ?
C19B Ru1B C22B 81.35(5) . . ?
C20B Ru1B Cl1B 88.35(4) . . ?
C20B Ru1B Cl2B 118.65(4) . . ?
C20B Ru1B S1B 144.15(4) . . ?
C20B Ru1B C19B 37.56(5) . . ?
C20B Ru1B C21B 38.40(5) . . ?
C20B Ru1B C22B 68.54(5) . . ?
C20B Ru1B C23B 80.70(5) . . ?
C21B Ru1B Cl1B 94.72(4) . . ?
C21B Ru1B Cl2B 156.45(4) . . ?
C21B Ru1B S1B 106.85(4) . . ?
C21B Ru1B C19B 68.69(5) . . ?
C21B Ru1B C22B 37.44(5) . . ?
C21B Ru1B C23B 67.78(6) . . ?
C22B Ru1B Cl1B 124.56(4) . . ?
C22B Ru1B Cl2B 146.96(4) . . ?
C22B Ru1B S1B 85.71(4) . . ?
C23B Ru1B Cl1B 161.88(4) . . ?
C23B Ru1B Cl2B 109.45(4) . . ?
C23B Ru1B S1B 94.14(4) . . ?
C23B Ru1B C19B 68.79(5) . . ?
C23B Ru1B C22B 37.66(6) . . ?
C24B Ru1B Cl1B 147.83(4) . . ?
C24B Ru1B Cl2B 84.44(4) . . ?
C24B Ru1B S1B 125.66(4) . . ?
C24B Ru1B C19B 38.33(5) . . ?
C24B Ru1B C20B 68.10(5) . . ?
C24B Ru1B C21B 80.48(5) . . ?
C24B Ru1B C22B 68.05(5) . . ?
C24B Ru1B C23B 37.61(5) . . ?
C1B S1B Ru1B 113.51(5) . . ?
C1B N1B H1B 117.6 . . ?
C1B N1B C2B 124.86(11) . . ?
C2B N1B H1B 117.6 . . ?
C1B N2B H2B 115.8 . . ?
C1B N2B C12B 128.30(12) . . ?
C12B N2B H2B 115.8 . . ?
N1B C1B S1B 122.26(10) . . ?
N1B C1B N2B 118.00(12) . . ?
N2B C1B S1B 119.72(10) . . ?
C3B C2B N1B 120.42(13) . . ?
C3B C2B C7B 121.46(13) . . ?
C7B C2B N1B 118.04(12) . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.00(14) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.09(14) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121.06(13) . . ?
C6B C5B H5B 119.5 . . ?
C5B C6B C7B 119.23(13) . . ?
C5B C6B C8B 122.01(13) . . ?
C8B C6B C7B 118.75(13) . . ?
C2B C7B C6B 118.09(13) . . ?
C11B C7B C2B 122.75(12) . . ?
C11B C7B C6B 119.16(13) . . ?
C6B C8B H8B 119.6 . . ?
C9B C8B C6B 120.83(14) . . ?
C9B C8B H8B 119.6 . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.03(15) . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 119.6 . . ?
C11B C10B C9B 120.78(15) . . ?
C11B C10B H10B 119.6 . . ?
C7B C11B H11B 119.8 . . ?
C10B C11B C7B 120.43(13) . . ?
C10B C11B H11B 119.8 . . ?
O1B C12B N2B 123.00(13) . . ?
O1B C12B C13B 124.40(12) . . ?
N2B C12B C13B 112.59(12) . . ?
C12B C13B H13C 109.1 . . ?
C12B C13B H13D 109.1 . . ?
C12B C13B C14B 112.65(11) . . ?
H13C C13B H13D 107.8 . . ?
C14B C13B H13C 109.1 . . ?
C14B C13B H13D 109.1 . . ?
C13B C14B H14C 109.0 . . ?
C13B C14B H14D 109.0 . . ?
C13B C14B C15B 112.91(12) . . ?
H14C C14B H14D 107.8 . . ?
C15B C14B H14C 109.0 . . ?
C15B C14B H14D 109.0 . . ?
C14B C15B H15C 108.6 . . ?
C14B C15B H15D 108.6 . . ?
H15C C15B H15D 107.6 . . ?
C16B C15B C14B 114.66(13) . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 108.6 . . ?
C15B C16B H16C 109.1 . . ?
C15B C16B H16D 109.1 . . ?
C15B C16B C17B 112.38(13) . . ?
H16C C16B H16D 107.9 . . ?
C17B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C16B C17B H17C 108.8 . . ?
C16B C17B H17D 108.8 . . ?
H17C C17B H17D 107.6 . . ?
C18B C17B C16B 114.01(14) . . ?
C18B C17B H17C 108.8 . . ?
C18B C17B H17D 108.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B Ru1B 70.07(8) . . ?
C20B C19B C24B 117.46(12) . . ?
C20B C19B C25B 123.26(13) . . ?
C24B C19B Ru1B 69.58(8) . . ?
C24B C19B C25B 119.23(13) . . ?
C25B C19B Ru1B 129.44(9) . . ?
Ru1B C20B H20B 129.5 . . ?
C19B C20B Ru1B 72.37(8) . . ?
C19B C20B H20B 119.4 . . ?
C19B C20B C21B 121.11(13) . . ?
C21B C20B Ru1B 71.20(8) . . ?
C21B C20B H20B 119.4 . . ?
Ru1B C21B H21B 129.6 . . ?
C20B C21B Ru1B 70.40(8) . . ?
C20B C21B H21B 119.6 . . ?
C22B C21B Ru1B 72.94(8) . . ?
C22B C21B C20B 120.84(13) . . ?
C22B C21B H21B 119.6 . . ?
C21B C22B Ru1B 69.62(8) . . ?
C21B C22B C23B 118.28(13) . . ?
C21B C22B C28B 121.81(14) . . ?
C23B C22B Ru1B 69.93(8) . . ?
C23B C22B C28B 119.90(14) . . ?
C28B C22B Ru1B 131.52(10) . . ?
Ru1B C23B H23B 130.2 . . ?
C22B C23B Ru1B 72.41(8) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B Ru1B 70.24(8) . . ?
C24B C23B C22B 120.46(13) . . ?
C24B C23B H23B 119.8 . . ?
Ru1B C24B H24B 129.1 . . ?
C19B C24B Ru1B 72.10(8) . . ?
C19B C24B H24B 119.1 . . ?
C23B C24B Ru1B 72.15(8) . . ?
C23B C24B C19B 121.80(13) . . ?
C23B C24B H24B 119.1 . . ?
C19B C25B H25B 107.7 . . ?
C19B C25B C26B 108.53(12) . . ?
C19B C25B C27B 113.83(12) . . ?
C26B C25B H25B 107.7 . . ?
C27B C25B H25B 107.7 . . ?
C27B C25B C26B 111.05(14) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C22B C28B H28D 109.5 . . ?
C22B C28B H28E 109.5 . . ?
C22B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 N1 -156.16(10) . . . . ?
Ru1 S1 C1 N2 26.97(14) . . . . ?
Ru1 C19 C20 C21 -55.24(12) . . . . ?
Ru1 C19 C24 C23 53.24(12) . . . . ?
Ru1 C19 C25 C26 -177.56(12) . . . . ?
Ru1 C19 C25 C27 58.70(19) . . . . ?
Ru1 C20 C21 C22 -53.97(12) . . . . ?
Ru1 C21 C22 C23 -51.70(11) . . . . ?
Ru1 C21 C22 C28 126.91(13) . . . . ?
Ru1 C22 C23 C24 -54.98(12) . . . . ?
Ru1 C23 C24 C19 -54.28(12) . . . . ?
O1 C12 C13 C14 78.97(19) . . . . ?
N1 C2 C3 C4 -175.10(13) . . . . ?
N1 C2 C7 C6 173.60(12) . . . . ?
N1 C2 C7 C11 -4.9(2) . . . . ?
N2 C12 C13 C14 -101.79(15) . . . . ?
C1 N1 C2 C3 -88.91(18) . . . . ?
C1 N1 C2 C7 94.65(17) . . . . ?
C1 N2 C12 O1 6.1(2) . . . . ?
C1 N2 C12 C13 -173.14(14) . . . . ?
C2 N1 C1 S1 5.1(2) . . . . ?
C2 N1 C1 N2 -177.97(14) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C7 C11 C10 176.83(15) . . . . ?
C3 C2 C7 C6 -2.8(2) . . . . ?
C3 C2 C7 C11 178.73(14) . . . . ?
C3 C4 C5 C6 -1.3(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C4 C5 C6 C8 179.06(14) . . . . ?
C5 C6 C7 C2 2.3(2) . . . . ?
C5 C6 C7 C11 -179.18(13) . . . . ?
C5 C6 C8 C9 -179.41(15) . . . . ?
C6 C7 C11 C10 -1.7(2) . . . . ?
C6 C8 C9 C10 -1.2(3) . . . . ?
C7 C2 C3 C4 1.2(2) . . . . ?
C7 C6 C8 C9 0.0(2) . . . . ?
C8 C6 C7 C2 -177.11(13) . . . . ?
C8 C6 C7 C11 1.4(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C7 0.5(3) . . . . ?
C12 N2 C1 S1 174.41(12) . . . . ?
C12 N2 C1 N1 -2.5(2) . . . . ?
C12 C13 C14 C15 179.57(12) . . . . ?
C13 C14 C15 C16 177.94(12) . . . . ?
C14 C15 C16 C17 174.26(13) . . . . ?
C15 C16 C17 C18 70.73(18) . . . . ?
C19 C20 C21 Ru1 55.52(12) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C20 C19 C24 Ru1 -51.89(11) . . . . ?
C20 C19 C24 C23 1.4(2) . . . . ?
C20 C19 C25 C26 -90.84(17) . . . . ?
C20 C19 C25 C27 145.43(14) . . . . ?
C20 C21 C22 Ru1 53.11(12) . . . . ?
C20 C21 C22 C23 1.4(2) . . . . ?
C20 C21 C22 C28 -179.98(13) . . . . ?
C21 C22 C23 Ru1 52.04(11) . . . . ?
C21 C22 C23 C24 -2.9(2) . . . . ?
C22 C23 C24 Ru1 55.84(12) . . . . ?
C22 C23 C24 C19 1.6(2) . . . . ?
C24 C19 C20 Ru1 52.34(11) . . . . ?
C24 C19 C20 C21 -2.9(2) . . . . ?
C24 C19 C25 C26 90.93(17) . . . . ?
C24 C19 C25 C27 -32.8(2) . . . . ?
C25 C19 C20 Ru1 -126.00(12) . . . . ?
C25 C19 C20 C21 178.75(13) . . . . ?
C25 C19 C24 Ru1 126.38(13) . . . . ?
C25 C19 C24 C23 179.62(13) . . . . ?
C28 C22 C23 Ru1 -126.55(13) . . . . ?
C28 C22 C23 C24 178.47(13) . . . . ?
Ru1B S1B C1B N1B 156.80(10) . . . . ?
Ru1B S1B C1B N2B -24.94(13) . . . . ?
Ru1B C19B C20B C21B -54.07(11) . . . . ?
Ru1B C19B C24B C23B 54.59(12) . . . . ?
Ru1B C19B C25B C26B 179.46(12) . . . . ?
Ru1B C19B C25B C27B -56.33(18) . . . . ?
Ru1B C20B C21B C22B -54.87(12) . . . . ?
Ru1B C21B C22B C23B -52.00(11) . . . . ?
Ru1B C21B C22B C28B 126.99(13) . . . . ?
Ru1B C22B C23B C24B -53.28(12) . . . . ?
Ru1B C23B C24B C19B -54.57(12) . . . . ?
O1B C12B C13B C14B 14.6(2) . . . . ?
N1B C2B C3B C4B 175.29(12) . . . . ?
N1B C2B C7B C6B -173.61(12) . . . . ?
N1B C2B C7B C11B 6.99(19) . . . . ?
N2B C12B C13B C14B -164.60(13) . . . . ?
C1B N1B C2B C3B 74.86(19) . . . . ?
C1B N1B C2B C7B -108.42(16) . . . . ?
C1B N2B C12B O1B -1.5(2) . . . . ?
C1B N2B C12B C13B 177.71(14) . . . . ?
C2B N1B C1B S1B -0.7(2) . . . . ?
C2B N1B C1B N2B -178.99(13) . . . . ?
C2B C3B C4B C5B -1.1(2) . . . . ?
C2B C7B C11B C10B 179.79(14) . . . . ?
C3B C2B C7B C6B 3.1(2) . . . . ?
C3B C2B C7B C11B -176.32(13) . . . . ?
C3B C4B C5B C6B 1.7(2) . . . . ?
C4B C5B C6B C7B 0.1(2) . . . . ?
C4B C5B C6B C8B 178.57(14) . . . . ?
C5B C6B C7B C2B -2.42(19) . . . . ?
C5B C6B C7B C11B 176.99(13) . . . . ?
C5B C6B C8B C9B -177.07(14) . . . . ?
C6B C7B C11B C10B 0.4(2) . . . . ?
C6B C8B C9B C10B -0.1(2) . . . . ?
C7B C2B C3B C4B -1.3(2) . . . . ?
C7B C6B C8B C9B 1.4(2) . . . . ?
C8B C6B C7B C2B 179.03(12) . . . . ?
C8B C6B C7B C11B -1.55(19) . . . . ?
C8B C9B C10B C11B -1.1(2) . . . . ?
C9B C10B C11B C7B 0.9(2) . . . . ?
C12B N2B C1B S1B -177.90(12) . . . . ?
C12B N2B C1B N1B 0.4(2) . . . . ?
C12B C13B C14B C15B 175.95(13) . . . . ?
C13B C14B C15B C16B 68.17(17) . . . . ?
C14B C15B C16B C17B 174.29(13) . . . . ?
C15B C16B C17B C18B 173.96(16) . . . . ?
C19B C20B C21B Ru1B 54.61(12) . . . . ?
C19B C20B C21B C22B -0.3(2) . . . . ?
C20B C19B C24B Ru1B -52.88(11) . . . . ?
C20B C19B C24B C23B 1.7(2) . . . . ?
C20B C19B C25B C26B -89.87(17) . . . . ?
C20B C19B C25B C27B 34.33(19) . . . . ?
C20B C21B C22B Ru1B 53.70(11) . . . . ?
C20B C21B C22B C23B 1.7(2) . . . . ?
C20B C21B C22B C28B -179.31(13) . . . . ?
C21B C22B C23B Ru1B 51.86(11) . . . . ?
C21B C22B C23B C24B -1.4(2) . . . . ?
C22B C23B C24B Ru1B 54.28(12) . . . . ?
C22B C23B C24B C19B -0.3(2) . . . . ?
C24B C19B C20B Ru1B 52.65(11) . . . . ?
C24B C19B C20B C21B -1.43(19) . . . . ?
C24B C19B C25B C26B 92.76(17) . . . . ?
C24B C19B C25B C27B -143.04(14) . . . . ?
C25B C19B C20B Ru1B -124.77(13) . . . . ?
C25B C19B C20B C21B -178.84(12) . . . . ?
C25B C19B C24B Ru1B 124.64(12) . . . . ?
C25B C19B C24B C23B 179.23(12) . . . . ?
C28B C22B C23B Ru1B -127.16(12) . . . . ?
C28B C22B C23B C24B 179.56(13) . . . . ?

_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_svpacnap
_database_code_depnum_ccdc_archive 'CCDC 2085262'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 Cl2 N2 O Ru S'
_chemical_formula_sum            'C23 H26 Cl2 N2 O Ru S'
_chemical_formula_weight         550.49
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1825(4)
_cell_length_b                   12.6851(5)
_cell_length_c                   19.9700(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.235(2)
_cell_angle_gamma                90
_cell_volume                     2324.35(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      23.964
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.4279
_exptl_absorpt_correction_T_min  0.3531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0976 before and 0.0698 after correction. The Ratio of minimum to maximum transmission is 0.8252. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22497
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        23.907
_diffrn_reflns_theta_max         23.907
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3193
_reflns_number_total             3494
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3, BRUKER AXS'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.967
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.310
_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)+11.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.50217(4) 0.22530(3) 0.26275(2) 0.01564(13) Uani 1 1 d . . . . .
Cl1 Cl 0.70841(13) 0.11100(9) 0.24291(6) 0.0215(3) Uani 1 1 d . . . . .
Cl2 Cl 0.45538(14) 0.12047(10) 0.36115(6) 0.0226(3) Uani 1 1 d . . . . .
S1 S 0.65463(15) 0.34609(10) 0.32925(7) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.9643(4) 0.1537(3) 0.4654(2) 0.0372(10) Uani 1 1 d . . . . .
N1 N 0.8776(5) 0.3403(3) 0.4177(2) 0.0254(10) Uani 1 1 d . . . . .
H1 H 0.938512 0.304757 0.444265 0.030 Uiso 1 1 calc R . . . .
N2 N 0.7792(5) 0.1789(3) 0.3883(2) 0.0253(11) Uani 1 1 d . . . . .
H2 H 0.712692 0.145048 0.363743 0.030 Uiso 1 1 calc R . . . .
C1 C 0.7784(6) 0.2860(4) 0.3822(3) 0.0233(12) Uani 1 1 d . . . . .
C2 C 0.8702(6) 0.1171(4) 0.4277(3) 0.0247(12) Uani 1 1 d . . . . .
C3 C 0.8444(7) 0.0015(4) 0.4185(3) 0.0390(16) Uani 1 1 d . . . . .
H3A H 0.910190 -0.037950 0.449188 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.863087 -0.018275 0.372203 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.743173 -0.015147 0.428211 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.8933(6) 0.4541(4) 0.4161(2) 0.0217(12) Uani 1 1 d . . . . .
C5 C 0.9866(6) 0.4985(4) 0.3744(3) 0.0258(13) Uani 1 1 d . . . . .
H5 H 1.037589 0.455584 0.344144 0.031 Uiso 1 1 calc R . . . .
C6 C 1.0099(6) 0.6090(4) 0.3751(3) 0.0264(13) Uani 1 1 d . . . . .
H6 H 1.075438 0.639883 0.345142 0.032 Uiso 1 1 calc R . . . .
C7 C 0.9377(5) 0.6711(4) 0.4190(2) 0.0217(12) Uani 1 1 d . . . . .
H7 H 0.954228 0.745004 0.419897 0.026 Uiso 1 1 calc R . . . .
C8 C 0.8378(5) 0.6251(4) 0.4635(2) 0.0186(11) Uani 1 1 d . . . . .
C9 C 0.8161(5) 0.5138(4) 0.4622(2) 0.0195(11) Uani 1 1 d . . . . .
C10 C 0.7616(6) 0.6858(4) 0.5096(3) 0.0265(13) Uani 1 1 d . . . . .
H10 H 0.775805 0.759984 0.510743 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6689(6) 0.6415(5) 0.5524(3) 0.0316(14) Uani 1 1 d . . . . .
H11 H 0.618557 0.684282 0.582981 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6476(6) 0.5340(5) 0.5515(3) 0.0327(14) Uani 1 1 d . . . . .
H12 H 0.582659 0.503754 0.581961 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7165(6) 0.4696(4) 0.5083(3) 0.0273(13) Uani 1 1 d . . . . .
H13 H 0.698830 0.395795 0.508732 0.033 Uiso 1 1 calc R . . . .
C14 C 0.4989(5) 0.2854(4) 0.1598(2) 0.0210(11) Uani 1 1 d . . . . .
C15 C 0.4287(5) 0.1859(4) 0.1618(2) 0.0206(12) Uani 1 1 d . . . . .
H15 H 0.460526 0.131679 0.132961 0.025 Uiso 1 1 calc R . . . .
C16 C 0.3148(5) 0.1636(4) 0.2042(3) 0.0225(12) Uani 1 1 d . . . . .
H16 H 0.271471 0.095549 0.203695 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2640(6) 0.2425(4) 0.2481(2) 0.0225(12) Uani 1 1 d . . . . .
C18 C 0.3319(5) 0.3429(4) 0.2467(3) 0.0220(12) Uani 1 1 d . . . . .
H18 H 0.299319 0.397232 0.275284 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4471(6) 0.3636(4) 0.2037(2) 0.0218(12) Uani 1 1 d . . . . .
H19 H 0.490830 0.431497 0.204217 0.026 Uiso 1 1 calc R . . . .
C20 C 0.6251(6) 0.3019(4) 0.1150(3) 0.0281(13) Uani 1 1 d . . . . .
H20 H 0.664665 0.230796 0.103923 0.034 Uiso 1 1 calc R . . . .
C21 C 0.5683(7) 0.3518(6) 0.0497(3) 0.0454(17) Uani 1 1 d . . . . .
H21A H 0.489815 0.308178 0.029888 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.647691 0.356917 0.018520 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.530729 0.422488 0.058838 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.7494(6) 0.3658(5) 0.1468(3) 0.0360(14) Uani 1 1 d . . . . .
H22A H 0.714901 0.437096 0.156633 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.829321 0.369941 0.115808 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.784038 0.331778 0.188490 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1444(6) 0.2190(5) 0.2948(3) 0.0311(13) Uani 1 1 d . . . . .
H23A H 0.146748 0.144072 0.306688 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.050026 0.236070 0.272830 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.158082 0.261604 0.335545 0.047 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 Cl1 2.4299(13) . ?
Ru1 Cl2 2.4248(13) . ?
Ru1 S1 2.4345(13) . ?
Ru1 C14 2.193(5) . ?
Ru1 C15 2.159(5) . ?
Ru1 C16 2.187(5) . ?
Ru1 C17 2.206(5) . ?
Ru1 C18 2.176(5) . ?
Ru1 C19 2.163(5) . ?
S1 C1 1.702(5) . ?
O1 C2 1.216(6) . ?
N1 H1 0.8800 . ?
N1 C1 1.327(6) . ?
N1 C4 1.451(6) . ?
N2 H2 0.8800 . ?
N2 C1 1.363(6) . ?
N2 C2 1.371(6) . ?
C2 C3 1.496(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.342(7) . ?
C4 C9 1.405(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.417(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(7) . ?
C8 C9 1.427(7) . ?
C8 C10 1.407(7) . ?
C9 C13 1.437(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(7) . ?
C14 C19 1.419(7) . ?
C14 C20 1.505(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.422(7) . ?
C17 C18 1.418(7) . ?
C17 C23 1.499(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(7) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.523(8) . ?
C20 C22 1.519(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 S1 91.67(5) . . ?
Cl2 Ru1 Cl1 88.21(4) . . ?
Cl2 Ru1 S1 91.11(5) . . ?
C14 Ru1 Cl1 92.10(14) . . ?
C14 Ru1 Cl2 162.64(13) . . ?
C14 Ru1 S1 106.22(13) . . ?
C14 Ru1 C17 82.18(19) . . ?
C15 Ru1 Cl1 85.79(13) . . ?
C15 Ru1 Cl2 124.80(14) . . ?
C15 Ru1 S1 143.82(15) . . ?
C15 Ru1 C14 38.05(19) . . ?
C15 Ru1 C16 37.58(19) . . ?
C15 Ru1 C17 68.10(19) . . ?
C15 Ru1 C18 79.93(19) . . ?
C15 Ru1 C19 67.74(19) . . ?
C16 Ru1 Cl1 107.52(14) . . ?
C16 Ru1 Cl2 94.37(14) . . ?
C16 Ru1 S1 160.17(14) . . ?
C16 Ru1 C14 68.99(19) . . ?
C16 Ru1 C17 37.76(19) . . ?
C17 Ru1 Cl1 144.34(14) . . ?
C17 Ru1 Cl2 87.47(14) . . ?
C17 Ru1 S1 123.78(14) . . ?
C18 Ru1 Cl1 160.98(15) . . ?
C18 Ru1 Cl2 110.25(15) . . ?
C18 Ru1 S1 92.48(13) . . ?
C18 Ru1 C14 68.92(19) . . ?
C18 Ru1 C16 67.74(19) . . ?
C18 Ru1 C17 37.77(19) . . ?
C19 Ru1 Cl1 124.22(14) . . ?
C19 Ru1 Cl2 147.30(14) . . ?
C19 Ru1 S1 84.49(14) . . ?
C19 Ru1 C14 38.03(19) . . ?
C19 Ru1 C16 80.61(19) . . ?
C19 Ru1 C17 68.75(19) . . ?
C19 Ru1 C18 38.01(19) . . ?
C1 S1 Ru1 114.36(18) . . ?
C1 N1 H1 117.6 . . ?
C1 N1 C4 124.9(4) . . ?
C4 N1 H1 117.6 . . ?
C1 N2 H2 115.8 . . ?
C1 N2 C2 128.4(4) . . ?
C2 N2 H2 115.8 . . ?
N1 C1 S1 121.8(4) . . ?
N1 C1 N2 118.0(5) . . ?
N2 C1 S1 120.2(4) . . ?
O1 C2 N2 122.7(5) . . ?
O1 C2 C3 123.7(5) . . ?
N2 C2 C3 113.6(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 119.9(5) . . ?
C5 C4 C9 122.1(5) . . ?
C9 C4 N1 117.9(5) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.1(5) . . ?
C10 C8 C7 122.2(5) . . ?
C10 C8 C9 118.7(5) . . ?
C4 C9 C8 118.1(5) . . ?
C4 C9 C13 124.1(5) . . ?
C8 C9 C13 117.8(5) . . ?
C8 C10 H10 119.1 . . ?
C11 C10 C8 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(5) . . ?
C13 C12 H12 118.9 . . ?
C9 C13 H13 120.2 . . ?
C12 C13 C9 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 Ru1 69.7(3) . . ?
C15 C14 C19 116.1(5) . . ?
C15 C14 C20 120.1(5) . . ?
C19 C14 Ru1 69.9(3) . . ?
C19 C14 C20 123.7(5) . . ?
C20 C14 Ru1 128.5(3) . . ?
Ru1 C15 H15 129.9 . . ?
C14 C15 Ru1 72.2(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 Ru1 72.3(3) . . ?
C16 C15 C14 123.2(5) . . ?
C16 C15 H15 118.4 . . ?
Ru1 C16 H16 130.7 . . ?
C15 C16 Ru1 70.2(3) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(5) . . ?
C17 C16 Ru1 71.9(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 Ru1 70.4(3) . . ?
C16 C17 C23 120.6(5) . . ?
C18 C17 Ru1 70.0(3) . . ?
C18 C17 C16 117.8(5) . . ?
C18 C17 C23 121.6(5) . . ?
C23 C17 Ru1 130.1(4) . . ?
Ru1 C18 H18 130.6 . . ?
C17 C18 Ru1 72.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 Ru1 70.5(3) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
Ru1 C19 H19 129.8 . . ?
C14 C19 Ru1 72.1(3) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 Ru1 71.5(3) . . ?
C18 C19 C14 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C20 H20 107.5 . . ?
C14 C20 C21 108.7(5) . . ?
C14 C20 C22 114.1(4) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 111.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 S1 C1 N1 174.3(4) . . . . ?
Ru1 S1 C1 N2 -4.7(5) . . . . ?
Ru1 C14 C15 C16 53.7(4) . . . . ?
Ru1 C14 C19 C18 -53.9(4) . . . . ?
Ru1 C14 C20 C21 -176.4(4) . . . . ?
Ru1 C14 C20 C22 -51.6(6) . . . . ?
Ru1 C15 C16 C17 53.7(4) . . . . ?
Ru1 C16 C17 C18 53.2(4) . . . . ?
Ru1 C16 C17 C23 -125.7(5) . . . . ?
Ru1 C17 C18 C19 52.9(4) . . . . ?
Ru1 C18 C19 C14 54.2(4) . . . . ?
N1 C4 C5 C6 -176.1(4) . . . . ?
N1 C4 C9 C8 176.3(4) . . . . ?
N1 C4 C9 C13 -3.6(7) . . . . ?
C1 N1 C4 C5 -93.5(7) . . . . ?
C1 N1 C4 C9 90.8(6) . . . . ?
C1 N2 C2 O1 2.1(10) . . . . ?
C1 N2 C2 C3 -176.6(6) . . . . ?
C2 N2 C1 S1 179.6(5) . . . . ?
C2 N2 C1 N1 0.6(9) . . . . ?
C4 N1 C1 S1 -0.1(8) . . . . ?
C4 N1 C1 N2 178.8(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C4 C9 C13 C12 179.5(5) . . . . ?
C5 C4 C9 C8 0.7(7) . . . . ?
C5 C4 C9 C13 -179.2(5) . . . . ?
C5 C6 C7 C8 -0.8(7) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C6 C7 C8 C10 179.8(5) . . . . ?
C7 C8 C9 C4 -0.9(7) . . . . ?
C7 C8 C9 C13 179.0(4) . . . . ?
C7 C8 C10 C11 -178.9(5) . . . . ?
C8 C9 C13 C12 -0.4(7) . . . . ?
C8 C10 C11 C12 0.2(8) . . . . ?
C9 C4 C5 C6 -0.6(8) . . . . ?
C9 C8 C10 C11 -0.1(8) . . . . ?
C10 C8 C9 C4 -179.8(4) . . . . ?
C10 C8 C9 C13 0.1(7) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C9 0.5(9) . . . . ?
C14 C15 C16 Ru1 -53.7(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C14 C19 Ru1 53.7(4) . . . . ?
C15 C14 C19 C18 -0.1(7) . . . . ?
C15 C14 C20 C21 96.5(6) . . . . ?
C15 C14 C20 C22 -138.7(5) . . . . ?
C15 C16 C17 Ru1 -52.9(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C23 -178.7(4) . . . . ?
C16 C17 C18 Ru1 -53.4(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C17 C18 C19 Ru1 -53.7(4) . . . . ?
C17 C18 C19 C14 0.5(7) . . . . ?
C19 C14 C15 Ru1 -53.8(4) . . . . ?
C19 C14 C15 C16 -0.1(7) . . . . ?
C19 C14 C20 C21 -86.3(6) . . . . ?
C19 C14 C20 C22 38.5(7) . . . . ?
C20 C14 C15 Ru1 123.6(4) . . . . ?
C20 C14 C15 C16 177.3(5) . . . . ?
C20 C14 C19 Ru1 -123.5(5) . . . . ?
C20 C14 C19 C18 -177.4(4) . . . . ?
C23 C17 C18 Ru1 125.5(5) . . . . ?
C23 C17 C18 C19 178.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form
_vrf_THETM01_svpacnap            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal used was not of great quality (can be 
verified with broader peaks with rocking curve). Even though 
the crystal was of reasonable size, the intensity of the 
reflections rapidly decreased with increasing 2-theta. The 
Unit cell was collected at 5 seconds/frame. Based on the data, 
we accepted the data resolution suggested by APEX3 for data 
collection (0.87 \~A?). To increase the intensity at higher 
angles, we increased the data collection time to 15 seconds/frame. 
Even with the increased time, the reflections at the resolution 
of 0.87 \~A? the I/sigma(I) was only ~ 11. No efforts were made to collect the data at higher resolution.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_svpncana
_database_code_depnum_ccdc_archive 'CCDC 2085268'
loop_
_audit_author_name
_audit_author_address
'Nattamai S.P. Bhuvanesh'
;Texas A and M university
United States of America
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Cl2 N2 O Ru S'
_chemical_formula_sum            'C26 H38 Cl2 N2 O Ru S'
_chemical_formula_weight         598.61
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.5533(13)
_cell_length_b                   13.3945(13)
_cell_length_c                   24.754(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.562(5)
_cell_angle_gamma                90
_cell_volume                     5484.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.576
_cell_measurement_theta_min      2.884
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1436 before and 0.0889 after correction. The Ratio of minimum to maximum transmission is 0.7159. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.405
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             6343
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       'APEX 3 (Bruker AXS)'
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+19.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C10 = C11-C10 = C12A-C11A = C12-C11 = C13A-C12A = C13-C12 = C14A-C13A =
 C14-C13 = C15A-C14A = C15-C14 = C16A-C15A = C16-C15
 1.54 with sigma of 0.01
 N1-C2 \\sim N1-C2A
 with sigma of 0.02
 C11A-C10 \\sim C11-C10 \\sim C12A-C11A \\sim C12-C11 \\sim C13A-C12A \\sim
C13-C12 \\sim C14A-C13A ~
 C14-C13 \\sim C15A-C14A \\sim C15-C14 \\sim C16A-C15A \\sim C16-C15
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C2 \\sim C7 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2A \\sim C7A \\sim C6A
\\sim C5A \\sim C4A \\sim C3A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C11A \\sim C12A
\\sim C13A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C2) = Uanis(C2A)
Uanis(C16) = Uanis(C16A)
Uanis(C11) = Uanis(C11A)
4. Rigid body (RIGU) restrains
 C2, C7, C6, C5, C4, C3, C2A, C7A, C6A, C5A, C4A, C3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C12, C13, C14, C15, C16, C11A, C12A, C13A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Same fragment restrains
{C11, C12, C13, C14, C15, C16} sigma for 1-2: 0.02, 1-3: 0.04
as
{C11A, C12A, C13A, C14A, C15A, C16A}
6. Others
 Sof(H1B)=Sof(H10C)=Sof(H10D)=Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=Sof(C11A)=Sof(H11C)=
 Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H1A)=Sof(H10A)=Sof(H10B)=Sof(C2)=Sof(C7)=Sof(H7)=Sof(C6)=Sof(H6)=Sof(C5)=
 Sof(H5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C23(H23)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C11A(H11C,H11D), C12A(H12C,
 H12D), C13A(H13C,H13D), C14A(H14C,H14D), C15A(H15C,H15D)
7.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), N1(H1B), N2(H2), C18(H18), C19(H19), C21(H21), C22(H22), C7(H7),
 C6(H6), C5(H5), C4(H4), C3(H3), C7A(H7A), C6A(H6A), C5A(H5A), C4A(H4A),
 C3A(H3A)
7.d Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3), C2A(C7A,C6A,C5A,C4A,C3A)
7.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C16(H16A,H16B,
 H16C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.29019(2) 0.35491(2) 0.25101(2) 0.01871(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42279(3) 0.31398(5) 0.31965(3) 0.02539(12) Uani 1 1 d . . . . .
Cl2 Cl 0.28207(4) 0.48979(4) 0.31399(2) 0.02479(12) Uani 1 1 d . . . . .
S1 S 0.21858(3) 0.25217(4) 0.29734(2) 0.02119(12) Uani 1 1 d . . . . .
O1 O 0.32013(12) 0.2933(2) 0.49056(8) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.20102(11) 0.23308(15) 0.39882(8) 0.0213(4) Uani 1 1 d D . . . .
H1A H 0.220911 0.234361 0.436507 0.026 Uiso 0.756(4) 1 calc R . P A 1
H1B H 0.218422 0.245406 0.435878 0.026 Uiso 0.244(4) 1 calc R . P A 2
N2 N 0.32093(12) 0.30564(16) 0.39956(8) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.349836 0.326943 0.378887 0.028 Uiso 1 1 calc R . . . .
C1 C 0.24714(13) 0.26531(17) 0.36982(10) 0.0197(4) Uani 1 1 d . . . . .
C8 C 0.35502(15) 0.3167(2) 0.45761(11) 0.0302(6) Uani 1 1 d . . . . .
C9 C 0.44061(16) 0.3569(2) 0.47767(12) 0.0364(7) Uani 1 1 d . . . . .
H9A H 0.445599 0.411748 0.505463 0.044 Uiso 1 1 calc R . . . .
H9B H 0.453740 0.383889 0.444595 0.044 Uiso 1 1 calc R . . . .
C10 C 0.49914(17) 0.2733(3) 0.50582(17) 0.0523(9) Uani 1 1 d D . . . .
H10A H 0.500805 0.224207 0.476317 0.063 Uiso 0.756(4) 1 calc R . P A 1
H10B H 0.479893 0.238403 0.534086 0.063 Uiso 0.756(4) 1 calc R . P A 1
H10C H 0.481442 0.250662 0.537811 0.063 Uiso 0.244(4) 1 calc R . P A 2
H10D H 0.484662 0.218466 0.477343 0.063 Uiso 0.244(4) 1 calc R . P A 2
C17 C 0.20990(16) 0.43772(19) 0.17805(10) 0.0276(5) Uani 1 1 d . . . . .
C18 C 0.18759(16) 0.33653(18) 0.17276(10) 0.0253(5) Uani 1 1 d . . . . .
H18 H 0.133070 0.319048 0.167303 0.030 Uiso 1 1 calc R . . . .
C19 C 0.24451(15) 0.25963(18) 0.17536(10) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.227476 0.191910 0.171995 0.030 Uiso 1 1 calc R . . . .
C20 C 0.32563(16) 0.2822(2) 0.18283(10) 0.0269(5) Uani 1 1 d . . . . .
C21 C 0.34862(17) 0.3857(2) 0.18791(11) 0.0291(5) Uani 1 1 d . . . . .
H21 H 0.403065 0.403014 0.192987 0.035 Uiso 1 1 calc R . . . .
C22 C 0.29280(17) 0.4615(2) 0.18555(11) 0.0296(5) Uani 1 1 d . . . . .
H22 H 0.309742 0.529219 0.188922 0.036 Uiso 1 1 calc R . . . .
C23 C 0.15051(18) 0.5205(2) 0.17641(12) 0.0343(6) Uani 1 1 d . . . . .
H23 H 0.181489 0.576608 0.200542 0.041 Uiso 1 1 calc R . . . .
C24 C 0.08377(18) 0.4912(2) 0.19958(14) 0.0410(7) Uani 1 1 d . . . . .
H24A H 0.048868 0.441034 0.174359 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.051633 0.550266 0.201144 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.107731 0.463367 0.238202 0.062 Uiso 1 1 calc GR . . . .
C25 C 0.1151(2) 0.5588(2) 0.11421(14) 0.0505(9) Uani 1 1 d . . . . .
H25A H 0.159222 0.579926 0.100849 0.076 Uiso 1 1 calc GR . . . .
H25B H 0.079314 0.615618 0.112792 0.076 Uiso 1 1 calc GR . . . .
H25C H 0.084326 0.505223 0.089486 0.076 Uiso 1 1 calc GR . . . .
C26 C 0.38605(17) 0.2016(2) 0.18721(12) 0.0342(6) Uani 1 1 d . . . . .
H26A H 0.434673 0.214437 0.220296 0.051 Uiso 1 1 calc GR . . . .
H26B H 0.400312 0.200463 0.152177 0.051 Uiso 1 1 calc GR . . . .
H26C H 0.362877 0.137067 0.192045 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.12051(19) 0.1962(3) 0.3724(3) 0.0223(7) Uani 0.756(4) 1 d D U P A 1
C7 C 0.0613(2) 0.2557(3) 0.3348(2) 0.0265(9) Uani 0.756(4) 1 d G U P A 1
H7 H 0.073997 0.321641 0.326580 0.032 Uiso 0.756(4) 1 calc R . P A 1
C6 C -0.01646(19) 0.2186(3) 0.30924(15) 0.0348(10) Uani 0.756(4) 1 d G U P A 1
H6 H -0.056917 0.259200 0.283558 0.042 Uiso 0.756(4) 1 calc R . P A 1
C5 C -0.03502(17) 0.1220(3) 0.32127(14) 0.0384(11) Uani 0.756(4) 1 d G U P A 1
H5 H -0.088174 0.096673 0.303804 0.046 Uiso 0.756(4) 1 calc R . P A 1
C4 C 0.0242(2) 0.0626(2) 0.35885(17) 0.0354(11) Uani 0.756(4) 1 d G U P A 1
H4 H 0.011483 -0.003414 0.367074 0.043 Uiso 0.756(4) 1 calc R . P A 1
C3 C 0.1019(2) 0.0997(3) 0.3844(2) 0.0274(10) Uani 0.756(4) 1 d G U P A 1
H3 H 0.142399 0.059025 0.410097 0.033 Uiso 0.756(4) 1 calc R . P A 1
C2A C 0.1271(7) 0.1812(11) 0.3772(9) 0.0223(7) Uani 0.244(4) 1 d D U P A 2
C7A C 0.0595(8) 0.2256(8) 0.3379(8) 0.028(3) Uani 0.244(4) 1 d G U P A 2
H7A H 0.062839 0.291713 0.325000 0.033 Uiso 0.244(4) 1 calc R . P A 2
C6A C -0.0129(6) 0.1733(8) 0.3177(5) 0.023(2) Uani 0.244(4) 1 d G U P A 2
H6A H -0.059065 0.203578 0.290879 0.028 Uiso 0.244(4) 1 calc R . P A 2
C5A C -0.0177(5) 0.0765(7) 0.3366(5) 0.027(3) Uani 0.244(4) 1 d G U P A 2
H5A H -0.067171 0.040749 0.322771 0.032 Uiso 0.244(4) 1 calc R . P A 2
C4A C 0.0499(6) 0.0322(7) 0.3758(5) 0.029(3) Uani 0.244(4) 1 d G U P A 2
H4A H 0.046627 -0.033946 0.388786 0.034 Uiso 0.244(4) 1 calc R . P A 2
C3A C 0.1223(6) 0.0845(10) 0.3961(7) 0.026(3) Uani 0.244(4) 1 d G U P A 2
H3A H 0.168532 0.054188 0.422908 0.031 Uiso 0.244(4) 1 calc R . P A 2
C11 C 0.5854(2) 0.3148(4) 0.5364(2) 0.0457(9) Uani 0.756(4) 1 d D U P A 1
H11A H 0.581043 0.370028 0.561790 0.055 Uiso 0.756(4) 1 calc R . P A 1
H11B H 0.617845 0.261417 0.561181 0.055 Uiso 0.756(4) 1 calc R . P A 1
C12 C 0.6321(3) 0.3533(5) 0.4987(2) 0.0433(11) Uani 0.756(4) 1 d D U P A 1
H12A H 0.602615 0.410449 0.475699 0.052 Uiso 0.756(4) 1 calc R . P A 1
H12B H 0.635187 0.299951 0.471841 0.052 Uiso 0.756(4) 1 calc R . P A 1
C13 C 0.7176(3) 0.3863(4) 0.5341(3) 0.0482(10) Uani 0.756(4) 1 d D U P A 1
H13A H 0.744898 0.331624 0.560369 0.058 Uiso 0.756(4) 1 calc R . P A 1
H13B H 0.714407 0.444722 0.557801 0.058 Uiso 0.756(4) 1 calc R . P A 1
C14 C 0.7683(2) 0.4143(4) 0.4960(2) 0.0517(10) Uani 0.756(4) 1 d D U P A 1
H14A H 0.767508 0.357565 0.470140 0.062 Uiso 0.756(4) 1 calc R . P A 1
H14B H 0.742790 0.472104 0.471782 0.062 Uiso 0.756(4) 1 calc R . P A 1
C15 C 0.8537(3) 0.4395(3) 0.5288(2) 0.0520(11) Uani 0.756(4) 1 d D U P A 1
H15A H 0.875884 0.385463 0.556974 0.062 Uiso 0.756(4) 1 calc R . P A 1
H15B H 0.884385 0.438939 0.501787 0.062 Uiso 0.756(4) 1 calc R . P A 1
C16 C 0.8702(4) 0.5357(4) 0.5602(3) 0.096(2) Uani 0.756(4) 1 d D U P A 1
H16A H 0.888689 0.584778 0.537932 0.144 Uiso 0.756(4) 1 calc GR . P A 1
H16B H 0.912183 0.525995 0.597561 0.144 Uiso 0.756(4) 1 calc GR . P A 1
H16C H 0.820634 0.559828 0.565700 0.144 Uiso 0.756(4) 1 calc GR . P A 1
C11A C 0.5905(5) 0.2699(12) 0.5302(7) 0.0457(9) Uani 0.244(4) 1 d D U P A 2
H11C H 0.610392 0.207483 0.518088 0.055 Uiso 0.244(4) 1 calc R . P A 2
H11D H 0.608331 0.270828 0.572584 0.055 Uiso 0.244(4) 1 calc R . P A 2
C12A C 0.6254(9) 0.3598(16) 0.5087(10) 0.0483(16) Uani 0.244(4) 1 d D U P A 2
H12C H 0.604850 0.422277 0.520192 0.058 Uiso 0.244(4) 1 calc R . P A 2
H12D H 0.608672 0.358174 0.466364 0.058 Uiso 0.244(4) 1 calc R . P A 2
C13A C 0.7180(9) 0.3561(11) 0.5348(10) 0.0477(15) Uani 0.244(4) 1 d D U P A 2
H13C H 0.732773 0.339584 0.576054 0.057 Uiso 0.244(4) 1 calc R . P A 2
H13D H 0.737880 0.301314 0.516277 0.057 Uiso 0.244(4) 1 calc R . P A 2
C14A C 0.7615(6) 0.4521(9) 0.5292(6) 0.0472(15) Uani 0.244(4) 1 d D U P A 2
H14C H 0.757696 0.455826 0.488412 0.057 Uiso 0.244(4) 1 calc R . P A 2
H14D H 0.727820 0.507271 0.535318 0.057 Uiso 0.244(4) 1 calc R . P A 2
C15A C 0.8480(7) 0.4796(12) 0.5634(7) 0.0545(17) Uani 0.244(4) 1 d D U P A 2
H15C H 0.882374 0.419431 0.574800 0.065 Uiso 0.244(4) 1 calc R . P A 2
H15D H 0.871322 0.524664 0.541321 0.065 Uiso 0.244(4) 1 calc R . P A 2
C16A C 0.8391(12) 0.5320(14) 0.6150(8) 0.096(2) Uani 0.244(4) 1 d D U P A 2
H16D H 0.855677 0.601870 0.615200 0.144 Uiso 0.244(4) 1 calc GR . P A 2
H16E H 0.873259 0.498962 0.650048 0.144 Uiso 0.244(4) 1 calc GR . P A 2
H16F H 0.782477 0.529079 0.613178 0.144 Uiso 0.244(4) 1 calc GR . 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 Cl1 2.4406(6) . ?
Ru1 Cl2 2.4213(6) . ?
Ru1 S1 2.3987(6) . ?
Ru1 C17 2.185(2) . ?
Ru1 C18 2.173(2) . ?
Ru1 C19 2.185(2) . ?
Ru1 C20 2.211(2) . ?
Ru1 C21 2.176(3) . ?
Ru1 C22 2.171(3) . ?
S1 C1 1.703(2) . ?
O1 C8 1.214(3) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.321(3) . ?
N1 C2 1.432(3) . ?
N1 C2A 1.409(7) . ?
N2 H2 0.8800 . ?
N2 C1 1.369(3) . ?
N2 C8 1.367(3) . ?
C8 C9 1.515(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.551(5) . ?
C10 C11A 1.513(8) . ?
C17 C18 1.405(3) . ?
C17 C22 1.440(4) . ?
C17 C23 1.513(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.421(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(4) . ?
C20 C21 1.437(4) . ?
C20 C26 1.491(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(4) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.518(4) . ?
C23 C25 1.543(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C2A C7A 1.3900 . ?
C2A C3A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.545(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.485(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.481(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C11A C12A 1.524(9) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.536(8) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C13A C14A 1.526(8) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.515(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.511(9) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 88.13(2) . . ?
S1 Ru1 Cl1 93.94(2) . . ?
S1 Ru1 Cl2 88.12(2) . . ?
C17 Ru1 Cl1 152.91(7) . . ?
C17 Ru1 Cl2 89.58(7) . . ?
C17 Ru1 S1 112.96(7) . . ?
C17 Ru1 C20 82.01(10) . . ?
C18 Ru1 Cl1 155.21(7) . . ?
C18 Ru1 Cl2 116.66(7) . . ?
C18 Ru1 S1 87.17(7) . . ?
C18 Ru1 C17 37.61(9) . . ?
C18 Ru1 C19 38.08(9) . . ?
C18 Ru1 C20 68.32(10) . . ?
C18 Ru1 C21 80.25(10) . . ?
C19 Ru1 Cl1 117.14(7) . . ?
C19 Ru1 Cl2 154.67(7) . . ?
C19 Ru1 S1 88.51(7) . . ?
C19 Ru1 C17 68.78(9) . . ?
C19 Ru1 C20 37.30(9) . . ?
C20 Ru1 Cl1 89.19(7) . . ?
C20 Ru1 Cl2 155.84(7) . . ?
C20 Ru1 S1 116.02(7) . . ?
C21 Ru1 Cl1 88.47(8) . . ?
C21 Ru1 Cl2 117.67(7) . . ?
C21 Ru1 S1 154.19(7) . . ?
C21 Ru1 C17 68.84(11) . . ?
C21 Ru1 C19 67.74(9) . . ?
C21 Ru1 C20 38.24(9) . . ?
C22 Ru1 Cl1 114.43(7) . . ?
C22 Ru1 Cl2 90.60(7) . . ?
C22 Ru1 S1 151.55(8) . . ?
C22 Ru1 C17 38.59(10) . . ?
C22 Ru1 C18 68.12(10) . . ?
C22 Ru1 C19 80.65(10) . . ?
C22 Ru1 C20 68.78(10) . . ?
C22 Ru1 C21 37.53(10) . . ?
C1 S1 Ru1 115.33(8) . . ?
C1 N1 H1A 118.1 . . ?
C1 N1 H1B 116.3 . . ?
C1 N1 C2 123.7(3) . . ?
C1 N1 C2A 127.4(10) . . ?
C2 N1 H1A 118.1 . . ?
C2A N1 H1B 116.3 . . ?
C1 N2 H2 116.2 . . ?
C8 N2 H2 116.2 . . ?
C8 N2 C1 127.6(2) . . ?
N1 C1 S1 121.39(17) . . ?
N1 C1 N2 118.6(2) . . ?
N2 C1 S1 119.95(18) . . ?
O1 C8 N2 122.4(2) . . ?
O1 C8 C9 122.7(2) . . ?
N2 C8 C9 114.8(2) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.4(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 H10C 104.3 . . ?
C9 C10 H10D 104.3 . . ?
C9 C10 C11 111.0(3) . . ?
H10A C10 H10B 108.0 . . ?
H10C C10 H10D 105.6 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11A C10 C9 131.8(7) . . ?
C11A C10 H10C 104.3 . . ?
C11A C10 H10D 104.3 . . ?
C18 C17 Ru1 70.72(14) . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C23 122.4(2) . . ?
C22 C17 Ru1 70.19(14) . . ?
C22 C17 C23 120.0(2) . . ?
C23 C17 Ru1 129.95(18) . . ?
Ru1 C18 H18 130.5 . . ?
C17 C18 Ru1 71.67(14) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(2) . . ?
C19 C18 Ru1 71.43(14) . . ?
C19 C18 H18 119.2 . . ?
Ru1 C19 H19 130.3 . . ?
C18 C19 Ru1 70.49(13) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 Ru1 72.35(14) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 Ru1 70.34(14) . . ?
C19 C20 C21 117.5(2) . . ?
C19 C20 C26 121.2(2) . . ?
C21 C20 Ru1 69.57(14) . . ?
C21 C20 C26 121.3(2) . . ?
C26 C20 Ru1 129.66(18) . . ?
Ru1 C21 H21 130.3 . . ?
C20 C21 Ru1 72.19(14) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 Ru1 71.05(15) . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
Ru1 C22 H22 130.3 . . ?
C17 C22 Ru1 71.21(14) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 Ru1 71.42(15) . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C23 H23 107.6 . . ?
C17 C23 C24 114.4(2) . . ?
C17 C23 C25 108.3(2) . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 111.1(3) . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C2 N1 120.7(3) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 N1 119.3(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C7A C2A N1 121.1(8) . . ?
C7A C2A C3A 120.0 . . ?
C3A C2A N1 118.9(8) . . ?
C2A C7A H7A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C10 C11 H11A 107.9 . . ?
C10 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 C10 117.4(4) . . ?
C12 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 111.9(4) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.1(5) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 C13 113.8(4) . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 107.8 . . ?
C14 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 H15A 107.8 . . ?
C16 C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11A H11C 109.8 . . ?
C10 C11A H11D 109.8 . . ?
C10 C11A C12A 109.5(10) . . ?
H11C C11A H11D 108.2 . . ?
C12A C11A H11C 109.8 . . ?
C12A C11A H11D 109.8 . . ?
C11A C12A H12C 110.0 . . ?
C11A C12A H12D 110.0 . . ?
C11A C12A C13A 108.7(11) . . ?
H12C C12A H12D 108.3 . . ?
C13A C12A H12C 110.0 . . ?
C13A C12A H12D 110.0 . . ?
C12A C13A H13C 108.5 . . ?
C12A C13A H13D 108.4 . . ?
H13C C13A H13D 107.5 . . ?
C14A C13A C12A 115.3(11) . . ?
C14A C13A H13C 108.4 . . ?
C14A C13A H13D 108.4 . . ?
C13A C14A H14C 105.7 . . ?
C13A C14A H14D 105.7 . . ?
H14C C14A H14D 106.2 . . ?
C15A C14A C13A 126.4(12) . . ?
C15A C14A H14C 105.7 . . ?
C15A C14A H14D 105.7 . . ?
C14A C15A H15C 111.3 . . ?
C14A C15A H15D 111.3 . . ?
H15C C15A H15D 109.2 . . ?
C16A C15A C14A 102.6(11) . . ?
C16A C15A H15C 111.3 . . ?
C16A C15A H15D 111.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
N1 H1A O1 0.88 2.19 2.905(3) 138.4 7_556 yes
N1 H1B O1 0.88 1.95 2.645(3) 134.6 . yes
N2 H2 Cl1 0.88 2.25 3.081(2) 156.5 . yes
N2 H2 Cl2 0.88 2.73 3.173(2) 112.2 . 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 S1 C1 N1 163.20(17) . . . . ?
Ru1 S1 C1 N2 -20.0(2) . . . . ?
Ru1 C17 C18 C19 -53.2(2) . . . . ?
Ru1 C17 C22 C21 53.7(2) . . . . ?
Ru1 C17 C23 C24 -60.6(3) . . . . ?
Ru1 C17 C23 C25 175.0(2) . . . . ?
Ru1 C18 C19 C20 -53.9(2) . . . . ?
Ru1 C19 C20 C21 -52.9(2) . . . . ?
Ru1 C19 C20 C26 125.2(2) . . . . ?
Ru1 C20 C21 C22 -53.3(2) . . . . ?
Ru1 C21 C22 C17 -53.6(2) . . . . ?
O1 C8 C9 C10 70.7(4) . . . . ?
N1 C2 C7 C6 179.6(6) . . . . ?
N1 C2 C3 C4 -179.7(6) . . . . ?
N1 C2A C7A C6A -179(2) . . . . ?
N1 C2A C3A C4A 179.3(19) . . . . ?
N2 C8 C9 C10 -107.2(3) . . . . ?
C1 N1 C2 C7 -58.2(5) . . . . ?
C1 N1 C2 C3 121.5(3) . . . . ?
C1 N1 C2A C7A -64.0(15) . . . . ?
C1 N1 C2A C3A 116.6(9) . . . . ?
C1 N2 C8 O1 -2.5(5) . . . . ?
C1 N2 C8 C9 175.4(2) . . . . ?
C8 N2 C1 S1 -176.3(2) . . . . ?
C8 N2 C1 N1 0.7(4) . . . . ?
C8 C9 C10 C11 -170.0(3) . . . . ?
C8 C9 C10 C11A 176.3(10) . . . . ?
C9 C10 C11 C12 -70.6(6) . . . . ?
C9 C10 C11A C12A -16(2) . . . . ?
C10 C11 C12 C13 -176.7(4) . . . . ?
C10 C11A C12A C13A 178.9(16) . . . . ?
C17 C18 C19 Ru1 53.3(2) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C17 C22 Ru1 -54.2(2) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C18 C17 C23 C24 30.6(3) . . . . ?
C18 C17 C23 C25 -93.8(3) . . . . ?
C18 C19 C20 Ru1 53.1(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C19 C20 C26 178.3(2) . . . . ?
C19 C20 C21 Ru1 53.3(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 Ru1 53.8(2) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 Ru1 54.0(2) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C22 C17 C23 C24 -149.1(2) . . . . ?
C22 C17 C23 C25 86.5(3) . . . . ?
C23 C17 C18 Ru1 -125.7(2) . . . . ?
C23 C17 C18 C19 -178.9(2) . . . . ?
C23 C17 C22 Ru1 125.5(2) . . . . ?
C23 C17 C22 C21 179.1(2) . . . . ?
C26 C20 C21 Ru1 -124.8(2) . . . . ?
C26 C20 C21 C22 -178.1(2) . . . . ?
C2 N1 C1 S1 -7.8(4) . . . . ?
C2 N1 C1 N2 175.3(3) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2A N1 C1 S1 3.3(9) . . . . ?
C2A N1 C1 N2 -173.6(9) . . . . ?
C2A C7A C6A C5A 0.0 . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C11 C12 C13 C14 173.6(5) . . . . ?
C12 C13 C14 C15 -175.7(5) . . . . ?
C13 C14 C15 C16 -72.2(7) . . . . ?
C11A C12A C13A C14A -166.4(18) . . . . ?
C12A C13A C14A C15A 162.7(18) . . . . ?
C13A C14A C15A C16A -89(2) . . . . ?

