#------------------------------------------------------------------------------
#$Date: 2021-10-16 01:59:07 +0300 (Sat, 16 Oct 2021) $
#$Revision: 269973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708570
loop_
_publ_author_name
'Swaminathan, Srividya'
'Haribabu, Jebiti'
'Mohamed Kasim, Mohamed Subarkhan'
'dasararaju, gayathri'
'Balakrishnan, Nithya'
'Bhuvanesh, Nattamai'
'Echeverria, Cesar'
'Karvembu, R.'
_publ_section_title
;
 Impact of aliphatic acyl and aromatic thioamide substituents on the
 anticancer activity of Ru(II)-p-cymene complexes carrying acylthiourea
 ligands -- In vitro and in vivo studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02611A
_journal_year                    2021
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-18 deposited with the CCDC.	2021-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                112.455(3)
_cell_angle_beta                 95.919(3)
_cell_angle_gamma                91.536(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4538(10)
_cell_length_b                   16.6161(15)
_cell_length_c                   18.7518(17)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.056
_cell_measurement_theta_min      2.223
_cell_volume                     2986.4(5)
_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)'
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_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_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.443
_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
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.074
_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_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0302
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12502
_reflns_number_total             13730
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02611a2.cif
_cod_data_source_block           svpncnap
_cod_database_code               7708570
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.781
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . .
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'
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_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_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) . . . . ?
