# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_MIW006
_database_code_depnum_ccdc_archive 'CCDC 1986812'
loop_
_audit_author_name
_audit_author_address
'Christopher G Hamaker'
;Dept of Chemistry, Illinois State University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'SEH136  [H2MeThiazole][RuCl4(2MeThiazole)2]'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10.67 H14 Cl4 N2.67 Ru S2.67'
_chemical_formula_iupac          ?
_chemical_formula_weight         507.94

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.7554(10)
_cell_length_b                   13.9099(18)
_cell_length_c                   27.058(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.8263(19)
_cell_angle_gamma                90
_cell_volume                     2915.4(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.6973
_cell_measurement_theta_max      27.1280
_cell_measurement_temperature    100(2)

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.127
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508

_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            26970
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         29.44
_diffrn_reflns_theta_full        29.44
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
;

_reflns_number_total             8021
_reflns_number_gt                6795
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0689
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         8021
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+3.0646P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.166
_refine_diff_density_min         -0.915
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'

_computing_data_collection       'Bruker Instrument Service v2016.11.0.2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XM, VERSION 2013/2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru2 1.0 0 0 0.01037(6) Uani d . P S 1 . .
Ru Ru1 0.82920(2) 0.51316(2) 0.17443(2) 0.01240(5) Uani d . . . 1 . .
Cl Cl5 1.15787(7) -0.12467(4) 0.04132(2) 0.01457(11) Uani d . . . 1 . .
Cl Cl6 0.72765(7) -0.06375(4) 0.01929(2) 0.01474(11) Uani d . . . 1 . .
Cl Cl4 1.02103(8) 0.63553(4) 0.20232(2) 0.01893(13) Uani d . . . 1 . .
Cl Cl2 0.63819(9) 0.38893(4) 0.14627(2) 0.02262(14) Uani d . . . 1 . .
S S1 1.14996(9) 0.28367(5) 0.26408(3) 0.02240(14) Uani d . . . 1 . .
Cl Cl3 0.67424(8) 0.53789(4) 0.24563(2) 0.01870(13) Uani d . . . 1 . .
S S4 0.52170(9) 0.14397(5) 0.16617(2) 0.02168(14) Uani d . . . 1 . .
Cl Cl1 0.98544(10) 0.48877(5) 0.10217(2) 0.02600(15) Uani d . . . 1 . .
S S2 0.51285(9) 0.74353(5) 0.08431(3) 0.02680(16) Uani d . . . 1 . .
S S3 0.99137(10) 0.16463(5) 0.14918(3) 0.02618(16) Uani d . . . 1 . .
N N3 1.0065(3) 0.08702(14) 0.06419(7) 0.0128(4) Uani d . . . 1 . .
N N4 0.4225(3) 0.03950(17) 0.09563(8) 0.0197(5) Uani d . . . 1 . .
C C9 0.9691(3) 0.06596(19) 0.11031(9) 0.0178(5) Uani d . . . 1 . .
N N2 0.6621(3) 0.61363(15) 0.13760(8) 0.0151(4) Uani d . . . 1 . .
C C2 0.7973(3) 0.31117(19) 0.26069(10) 0.0214(6) Uani d . . . 1 . .
H H2A 0.778018 0.341918 0.292538 0.032 Uiso calc U . R 1 . .
H H2B 0.797587 0.241175 0.264805 0.032 Uiso calc U . R 1 . .
H H2C 0.704764 0.329609 0.236564 0.032 Uiso calc U . R 1 . .
C C5 0.6950(3) 0.68279(18) 0.10610(10) 0.0184(5) Uani d . . . 1 . .
C C3 1.2746(4) 0.3564(2) 0.22902(11) 0.0260(6) Uani d . . . 1 . .
H H3 1.396678 0.352799 0.228011 0.031 Uiso calc U . R 1 . .
C C14 0.5650(4) 0.1863(2) 0.06490(10) 0.0241(6) Uani d . . . 1 . .
H H14A 0.62905 0.147852 0.041615 0.036 Uiso calc U . R 1 . .
H H14B 0.641266 0.235514 0.079931 0.036 Uiso calc U . R 1 . .
H H14C 0.466728 0.217344 0.047228 0.036 Uiso calc U . R 1 . .
C C1 0.9662(3) 0.34273(18) 0.24275(9) 0.0177(5) Uani d . . . 1 . .
N N1 0.9969(3) 0.41236(15) 0.21100(8) 0.0160(4) Uani d . . . 1 . .
C C15 0.3757(4) -0.0102(2) 0.13693(10) 0.0226(6) Uani d . . . 1 . .
H H15 0.318939 -0.070752 0.135934 0.027 Uiso calc U . R 1 . .
C C10 0.9131(4) -0.0270(2) 0.13029(10) 0.0231(6) Uani d . . . 1 . .
H H10A 0.786899 -0.031277 0.127259 0.035 Uiso calc U . R 1 . .
H H10B 0.951776 -0.031917 0.165228 0.035 Uiso calc U . R 1 . .
H H10C 0.963467 -0.079544 0.111659 0.035 Uiso calc U . R 1 . .
C C8 0.4856(3) 0.6090(2) 0.14528(11) 0.0255(6) Uani d . . . 1 . .
H H8 0.43849 0.563717 0.167201 0.031 Uiso calc U . R 1 . .
C C11 1.0517(4) 0.2356(2) 0.10188(11) 0.0279(6) Uani d . . . 1 . .
H H11 1.080209 0.3019 0.104647 0.034 Uiso calc U . R 1 . .
C C12 1.0529(3) 0.18376(18) 0.05998(10) 0.0191(5) Uani d . . . 1 . .
H H12 1.083302 0.211073 0.029429 0.023 Uiso calc U . R 1 . .
C C16 0.4203(4) 0.03742(19) 0.17870(10) 0.0224(6) Uani d . . . 1 . .
H H16 0.398714 0.015196 0.211009 0.027 Uiso calc U . R 1 . .
C C13 0.5010(3) 0.12251(19) 0.10441(9) 0.0179(5) Uani d . . . 1 . .
C C4 1.1742(3) 0.4191(2) 0.20329(10) 0.0224(6) Uani d . . . 1 . .
H H4 1.219793 0.464876 0.181376 0.027 Uiso calc U . R 1 . .
C C6 0.8655(4) 0.7130(2) 0.08873(12) 0.0309(7) Uani d . . . 1 . .
H H6A 0.947745 0.719695 0.117202 0.046 Uiso calc U . R 1 . .
H H6B 0.853541 0.774716 0.071478 0.046 Uiso calc U . R 1 . .
H H6C 0.90775 0.66435 0.066066 0.046 Uiso calc U . R 1 . .
C C7 0.3869(4) 0.6728(2) 0.11959(12) 0.0315(7) Uani d . . . 1 . .
H H7 0.264991 0.677855 0.120823 0.038 Uiso calc U . R 1 . .
H H4N 0.400(4) 0.023(2) 0.0687(12) 0.024(9) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru2 N3 . 2.1156(19) ?
Ru2 N3 3_755 2.1157(19) ?
Ru2 Cl5 . 2.3709(6) ?
Ru2 Cl5 3_755 2.3709(6) ?
Ru2 Cl6 3_755 2.3725(6) ?
Ru2 Cl6 . 2.3725(6) ?
Ru1 N2 . 2.121(2) ?
Ru1 N1 . 2.123(2) ?
Ru1 Cl3 . 2.3457(7) ?
Ru1 Cl4 . 2.3599(6) ?
Ru1 Cl1 . 2.3749(7) ?
Ru1 Cl2 . 2.3769(7) ?
S1 C3 . 1.717(3) ?
S1 C1 . 1.720(3) ?
S4 C13 . 1.697(3) ?
S4 C16 . 1.719(3) ?
S2 C7 . 1.711(3) ?
S2 C5 . 1.725(3) ?
S3 C11 . 1.700(3) ?
S3 C9 . 1.733(3) ?
N3 C9 . 1.328(3) ?
N3 C12 . 1.399(3) ?
N4 C13 . 1.321(3) ?
N4 C15 . 1.378(4) ?
C9 C10 . 1.475(4) ?
N2 C5 . 1.319(3) ?
N2 C8 . 1.396(3) ?
C2 C1 . 1.485(4) ?
C5 C6 . 1.486(4) ?
C3 C4 . 1.341(4) ?
C14 C13 . 1.493(4) ?
C1 N1 . 1.324(3) ?
N1 C4 . 1.404(3) ?
C15 C16 . 1.341(4) ?
C8 C7 . 1.344(4) ?
C11 C12 . 1.344(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ru2 N3 . 3_755 180.00(6) ?
N3 Ru2 Cl5 . . 92.32(5) ?
N3 Ru2 Cl5 3_755 . 87.68(5) ?
N3 Ru2 Cl5 . 3_755 87.68(5) ?
N3 Ru2 Cl5 3_755 3_755 92.32(5) ?
Cl5 Ru2 Cl5 . 3_755 180.0 ?
N3 Ru2 Cl6 . 3_755 88.94(6) ?
N3 Ru2 Cl6 3_755 3_755 91.06(6) ?
Cl5 Ru2 Cl6 . 3_755 86.13(2) ?
Cl5 Ru2 Cl6 3_755 3_755 93.87(2) ?
N3 Ru2 Cl6 . . 91.06(6) ?
N3 Ru2 Cl6 3_755 . 88.94(6) ?
Cl5 Ru2 Cl6 . . 93.87(2) ?
Cl5 Ru2 Cl6 3_755 . 86.13(2) ?
Cl6 Ru2 Cl6 3_755 . 180.0 ?
N2 Ru1 N1 . . 179.74(9) ?
N2 Ru1 Cl3 . . 87.90(6) ?
N1 Ru1 Cl3 . . 92.35(6) ?
N2 Ru1 Cl4 . . 92.06(6) ?
N1 Ru1 Cl4 . . 88.02(6) ?
Cl3 Ru1 Cl4 . . 88.40(2) ?
N2 Ru1 Cl1 . . 91.84(6) ?
N1 Ru1 Cl1 . . 87.92(6) ?
Cl3 Ru1 Cl1 . . 179.73(2) ?
Cl4 Ru1 Cl1 . . 91.55(3) ?
N2 Ru1 Cl2 . . 88.37(6) ?
N1 Ru1 Cl2 . . 91.55(6) ?
Cl3 Ru1 Cl2 . . 91.92(3) ?
Cl4 Ru1 Cl2 . . 179.47(3) ?
Cl1 Ru1 Cl2 . . 88.13(3) ?
C3 S1 C1 . . 90.74(13) ?
C13 S4 C16 . . 91.18(13) ?
C7 S2 C5 . . 90.47(13) ?
C11 S3 C9 . . 91.49(13) ?
C9 N3 C12 . . 111.0(2) ?
C9 N3 Ru2 . . 130.39(17) ?
C12 N3 Ru2 . . 118.63(16) ?
C13 N4 C15 . . 115.5(2) ?
N3 C9 C10 . . 128.3(2) ?
N3 C9 S3 . . 112.08(19) ?
C10 C9 S3 . . 119.61(19) ?
C5 N2 C8 . . 110.7(2) ?
C5 N2 Ru1 . . 130.62(17) ?
C8 N2 Ru1 . . 118.70(17) ?
N2 C5 C6 . . 127.9(2) ?
N2 C5 S2 . . 113.38(19) ?
C6 C5 S2 . . 118.72(19) ?
C4 C3 S1 . . 110.0(2) ?
N1 C1 C2 . . 128.2(2) ?
N1 C1 S1 . . 113.2(2) ?
C2 C1 S1 . . 118.61(19) ?
C1 N1 C4 . . 110.7(2) ?
C1 N1 Ru1 . . 131.29(18) ?
C4 N1 Ru1 . . 117.92(17) ?
C16 C15 N4 . . 111.6(2) ?
C7 C8 N2 . . 115.5(3) ?
C12 C11 S3 . . 109.7(2) ?
C11 C12 N3 . . 115.8(3) ?
C15 C16 S4 . . 111.2(2) ?
N4 C13 C14 . . 123.9(2) ?
N4 C13 S4 . . 110.6(2) ?
C14 C13 S4 . . 125.6(2) ?
C3 C4 N1 . . 115.3(3) ?
C8 C7 S2 . . 110.0(2) ?


####################################################################### 
# 
# 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_cgh0303
_database_code_depnum_ccdc_archive 'CCDC 1986813'
loop_
_audit_author_name
_audit_author_address
'Christopher G Hamaker'
;Dept of Chemistry, Illinois State University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            'Webb/GKY-41  [HMeThia][RuCl4(dmso)(MeThia)]'
_chemical_formula_moiety         'C6 H11 Cl4 N O Ru S2, C4 H6 N S'
_chemical_formula_sum            'C10 H17 Cl4 N2 O Ru S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         520.30
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.0381(3)
_cell_length_b                   8.1691(3)
_cell_length_c                   8.3951(3)
_cell_angle_alpha                85.2736(16)
_cell_angle_beta                 71.5044(15)
_cell_angle_gamma                61.7748(14)
_cell_volume                     459.11(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.5667
_cell_measurement_theta_max      28.8212
_cell_measurement_temperature    100(2)

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.236
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             259

_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            15598
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_full        28.83
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             4720
_reflns_number_gt                4696
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0495
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         4720
_refine_ls_number_parameters     194
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.1098P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.882
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.037(11)

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'

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XM, VERSION 2013/2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.09672(2) 0.65587(2) 0.32469(2) 0.00825(6) Uani d . . . 1 . .
Cl Cl4 -0.15028(12) 0.74961(11) 0.59102(10) 0.01517(15) Uani d . . . 1 . .
Cl Cl1 0.11801(11) 0.93381(10) 0.31970(10) 0.01274(14) Uani d . . . 1 . .
Cl Cl3 0.08751(12) 0.37222(11) 0.32921(10) 0.01533(15) Uani d . . . 1 . .
Cl Cl2 0.34580(12) 0.56223(12) 0.05789(10) 0.01770(16) Uani d . . . 1 . .
S S1 -0.14248(12) 0.78050(11) 0.19500(10) 0.01122(15) Uani d . . . 1 . .
N N1 0.3279(4) 0.5289(4) 0.4380(3) 0.0111(5) Uani d . . . 1 . .
O O1 -0.1845(3) 0.9634(3) 0.1262(3) 0.0169(4) Uani d . . . 1 . .
C C2 -0.3741(5) 0.7982(6) 0.3239(5) 0.0254(7) Uani d . . . 1 . .
H H2A -0.352815 0.681485 0.371104 0.038 Uiso calc U . R 1 . .
H H2B -0.434096 0.894432 0.413183 0.038 Uiso calc U . R 1 . .
H H2C -0.460647 0.828205 0.257146 0.038 Uiso calc U . R 1 . .
C C1 -0.0884(6) 0.6244(5) 0.0279(5) 0.0220(7) Uani d . . . 1 . .
H H1A -0.060263 0.503591 0.06807 0.033 Uiso calc U . R 1 . .
H H1B -0.201075 0.670225 -0.01181 0.033 Uiso calc U . R 1 . .
H H1C 0.025145 0.615314 -0.062606 0.033 Uiso calc U . R 1 . .
C C3 0.3493(4) 0.5865(4) 0.5694(4) 0.0122(5) Uani d . . . 1 . .
S S2 0.55916(11) 0.42681(11) 0.61569(10) 0.01690(15) Uani d . . . 1 . .
S S3 0.21985(12) 0.23680(11) 0.71337(10) 0.01690(15) Uani d . . . 1 . .
C C4 0.2223(5) 0.7718(4) 0.6696(4) 0.0163(6) Uani d . . . 1 . .
H H4A 0.273553 0.774019 0.757807 0.024 Uiso calc U . R 1 . .
H H4B 0.223659 0.868659 0.597071 0.024 Uiso calc U . R 1 . .
H H4C 0.088193 0.791474 0.718108 0.024 Uiso calc U . R 1 . .
C C5 0.6236(5) 0.2774(4) 0.4493(4) 0.0172(6) Uani d . . . 1 . .
H H5 0.737065 0.162052 0.418192 0.021 Uiso calc U . R 1 . .
C C6 0.4844(4) 0.3529(4) 0.3703(4) 0.0142(5) Uani d . . . 1 . .
H H6 0.492357 0.291812 0.277325 0.017 Uiso calc U . R 1 . .
N N2 0.0597(4) 0.1288(4) 0.9744(3) 0.0156(5) Uani d . . . 1 . .
C C7 0.2322(4) 0.1240(4) 0.8917(4) 0.0141(5) Uani d . . . 1 . .
C C9 -0.0887(5) 0.2222(5) 0.9007(4) 0.0186(6) Uani d . . . 1 . .
H H9 -0.216497 0.235376 0.945205 0.022 Uiso calc U . R 1 . .
C C10 -0.0248(5) 0.2918(5) 0.7556(4) 0.0186(6) Uani d . . . 1 . .
H H10 -0.102766 0.360012 0.688347 0.022 Uiso calc U . R 1 . .
C C8 0.4098(5) 0.0339(5) 0.9480(4) 0.0234(7) Uani d . . . 1 . .
H H8A 0.516741 0.048333 0.867792 0.035 Uiso calc U . R 1 . .
H H8B 0.379262 0.091217 1.055999 0.035 Uiso calc U . R 1 . .
H H8C 0.448797 -0.096274 0.956753 0.035 Uiso calc U . R 1 . .
H H2 0.031(7) 0.079(7) 1.068(6) 0.030(12) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 . 2.137(3) ?
Ru1 S1 . 2.2831(8) ?
Ru1 Cl3 . 2.3499(8) ?
Ru1 Cl1 . 2.3523(8) ?
Ru1 Cl4 . 2.3569(8) ?
Ru1 Cl2 . 2.3662(8) ?
S1 O1 . 1.478(2) ?
S1 C2 . 1.775(3) ?
S1 C1 . 1.779(4) ?
N1 C3 . 1.323(4) ?
N1 C6 . 1.394(4) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C3 C4 . 1.498(4) ?
C3 S2 . 1.717(3) ?
S2 C5 . 1.712(3) ?
S3 C7 . 1.697(3) ?
S3 C10 . 1.715(3) ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 C6 . 1.350(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
N2 C7 . 1.322(4) ?
N2 C9 . 1.385(4) ?
N2 H2 . 0.87(5) ?
C7 C8 . 1.476(4) ?
C9 C10 . 1.355(5) ?
C9 H9 . 0.93 ?
C10 H10 . 0.93 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 S1 . . 177.47(8) ?
N1 Ru1 Cl3 . . 88.66(8) ?
S1 Ru1 Cl3 . . 89.71(3) ?
N1 Ru1 Cl1 . . 89.51(8) ?
S1 Ru1 Cl1 . . 92.08(3) ?
Cl3 Ru1 Cl1 . . 177.94(3) ?
N1 Ru1 Cl4 . . 91.39(8) ?
S1 Ru1 Cl4 . . 90.52(3) ?
Cl3 Ru1 Cl4 . . 88.91(3) ?
Cl1 Ru1 Cl4 . . 92.08(3) ?
N1 Ru1 Cl2 . . 88.37(7) ?
S1 Ru1 Cl2 . . 89.73(3) ?
Cl3 Ru1 Cl2 . . 91.30(3) ?
Cl1 Ru1 Cl2 . . 87.70(3) ?
Cl4 Ru1 Cl2 . . 179.67(4) ?
O1 S1 C2 . . 107.01(16) ?
O1 S1 C1 . . 107.07(15) ?
C2 S1 C1 . . 99.32(19) ?
O1 S1 Ru1 . . 117.62(9) ?
C2 S1 Ru1 . . 112.97(11) ?
C1 S1 Ru1 . . 111.13(12) ?
C3 N1 C6 . . 111.2(3) ?
C3 N1 Ru1 . . 131.0(2) ?
C6 N1 Ru1 . . 117.8(2) ?
S1 C2 H2A . . 109.5 ?
S1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
S1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
S1 C1 H1A . . 109.5 ?
S1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
S1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C3 C4 . . 127.9(3) ?
N1 C3 S2 . . 112.9(2) ?
C4 C3 S2 . . 119.1(2) ?
C5 S2 C3 . . 91.12(15) ?
C7 S3 C10 . . 91.85(15) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 S2 . . 109.6(2) ?
C6 C5 H5 . . 125.2 ?
S2 C5 H5 . . 125.2 ?
C5 C6 N1 . . 115.3(3) ?
C5 C6 H6 . . 122.4 ?
N1 C6 H6 . . 122.4 ?
C7 N2 C9 . . 115.3(3) ?
C7 N2 H2 . . 127.(3) ?
C9 N2 H2 . . 118.(3) ?
N2 C7 C8 . . 124.5(3) ?
N2 C7 S3 . . 110.6(2) ?
C8 C7 S3 . . 125.0(2) ?
C10 C9 N2 . . 111.7(3) ?
C10 C9 H9 . . 124.2 ?
N2 C9 H9 . . 124.2 ?
C9 C10 S3 . . 110.6(2) ?
C9 C10 H10 . . 124.7 ?
S3 C10 H10 . . 124.7 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1A Cl3 . 0.96 2.73 3.361(3) 124.3 ?
C4 H4B Cl1 . 0.96 2.66 3.310(3) 125.8 ?
C4 H4C Cl4 . 0.96 2.63 3.350(3) 132.3 ?
C5 H5 Cl1 1_645 0.93 2.6 3.474(3) 155.7 ?
C10 H10 S2 1_455 0.93 2.77 3.546(3) 142.1 ?
N2 H2 Cl1 1_546 0.87(5) 2.47(5) 3.249(3) 149.(4) ?
N2 H2 O1 1_546 0.87(5) 2.25(5) 2.818(3) 123.(4) ?

####################################################################### 
# 
# 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_cgh0318
_database_code_depnum_ccdc_archive 'CCDC 1986814'
loop_
_audit_author_name
_audit_author_address
'Christopher G Hamaker'
;Dept of Chemistry, Illinois State University
United States of America
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            
'Webb/SF-53-17 [NH2thiazolium][RuCl4(DMSO)(NH2Thiazole)] from MeOH/Ether'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9.44 H19.44 Cl4 N4 O1.78 Ru S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         556.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8050(6)
_cell_length_b                   10.9929(6)
_cell_length_c                   17.0331(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.318(4)
_cell_angle_gamma                90
_cell_volume                     1983.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.2179
_cell_measurement_theta_max      26.4473
_cell_measurement_temperature    100(2)

_exptl_crystal_description       'cut block'
_exptl_crystal_colour            green-black
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.052
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1113

_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            52258
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_full        26.82
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             4237
_reflns_number_gt                3563
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0580
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.002
_refine_ls_number_reflns         4237
_refine_ls_number_parameters     350
_refine_ls_number_restraints     428
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+1.9914P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker Instrument Service v2019.1.0.1'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3731(3) 0.5363(3) 0.35391(17) 0.0298(6) Uani d . . . 1.0 . .
H H1A 0.297145 0.489815 0.331081 0.045 Uiso calc U . R 1.0 . .
H H1B 0.394788 0.522253 0.411796 0.045 Uiso calc U . R 1.0 . .
H H1C 0.357136 0.623192 0.343585 0.045 Uiso calc U . R 1.0 . .
C C2 0.4485(3) 0.5461(3) 0.21075(16) 0.0300(7) Uani d . . . 1.0 . .
H H2A 0.375239 0.499342 0.183667 0.045 Uiso calc U . R 1.0 . .
H H2B 0.424985 0.631841 0.21347 0.045 Uiso calc U . R 1.0 . .
H H2C 0.516879 0.538691 0.180796 0.045 Uiso calc U . R 1.0 . .
N N1 0.5397(2) 0.08965(19) 0.32697(12) 0.0190(5) Uani d . . D 1.0 . .
C C3 0.6151(2) 0.0123(2) 0.29970(15) 0.0217(6) Uani d . . D 1.0 . .
N N3 0.7071(2) 0.0407(2) 0.26094(14) 0.0261(5) Uani d . . D 1.0 . .
H H3A 0.722219 0.11733 0.251332 0.031 Uiso calc U . R 1.0 . .
H H3B 0.752609 -0.01728 0.244974 0.031 Uiso calc U . R 1.0 . .
S S2 0.58853(8) -0.13940(7) 0.32155(5) 0.03589(19) Uani d . . D 1.0 . .
C C4 0.4726(3) -0.0938(3) 0.37076(19) 0.0401(8) Uani d . . D 1.0 . .
H H4 0.424381 -0.147295 0.396685 0.048 Uiso calc U . R 1.0 . .
C C5 0.4587(3) 0.0286(3) 0.36782(17) 0.0291(6) Uani d . . D 1.0 . .
H H5 0.398288 0.069684 0.391814 0.035 Uiso calc U . R 1.0 . .
N N2 0.7829(5) 0.5407(3) 0.4872(3) 0.0239(9) Uani d U P D 0.860(3) A 1
H H2N 0.719678 0.51751 0.44938 0.029 Uiso calc U P R 0.860(3) A 1
C C6 0.8448(4) 0.4644(4) 0.5418(3) 0.0235(9) Uani d U P D 0.860(3) A 1
N N4 0.8196(2) 0.3479(3) 0.54645(16) 0.0281(7) Uani d U P D 0.860(3) A 1
H H4A 0.757559 0.314955 0.511748 0.034 Uiso calc U P R 0.860(3) A 1
H H4B 0.86471 0.302927 0.584291 0.034 Uiso calc U P R 0.860(3) A 1
S S3 0.96149(8) 0.54000(10) 0.60741(6) 0.0305(3) Uani d U P D 0.860(3) A 1
C C7 0.9220(5) 0.6764(4) 0.5565(3) 0.0337(10) Uani d U P D 0.860(3) A 1
H H7 0.962882 0.752067 0.570611 0.04 Uiso calc U P R 0.860(3) A 1
C C8 0.8261(4) 0.6595(4) 0.4948(3) 0.0280(9) Uani d U P D 0.860(3) A 1
H H8 0.790886 0.722933 0.459463 0.034 Uiso calc U P R 0.860(3) A 1
N N2B 0.795(3) 0.5114(19) 0.4848(19) 0.022(3) Uani d U P D 0.140(3) A 2
H H2NB 0.741895 0.48698 0.441497 0.027 Uiso calc U P R 0.140(3) A 2
C C6B 0.815(3) 0.6266(18) 0.5018(15) 0.025(3) Uani d U P D 0.140(3) A 2
N N4B 0.7608(16) 0.7170(14) 0.4570(10) 0.030(4) Uani d U P D 0.140(3) A 2
H H4C 0.706635 0.701596 0.412349 0.036 Uiso calc U P R 0.140(3) A 2
H H4D 0.778634 0.792789 0.471692 0.036 Uiso calc U P R 0.140(3) A 2
S S3B 0.9268(6) 0.6457(6) 0.5891(4) 0.0246(15) Uani d U P D 0.140(3) A 2
C C7B 0.938(2) 0.4892(14) 0.6008(12) 0.023(3) Uani d U P D 0.140(3) A 2
H H7B 0.990254 0.449432 0.644516 0.027 Uiso calc U P R 0.140(3) A 2
C C8B 0.861(3) 0.4305(18) 0.5397(18) 0.024(3) Uani d U P D 0.140(3) A 2
H H8B 0.854507 0.344558 0.535141 0.029 Uiso calc U P R 0.140(3) A 2
O O1 0.61083(17) 0.56316(16) 0.34674(11) 0.0245(4) Uani d . . . 1.0 . .
S S1 0.50006(6) 0.48876(6) 0.30911(4) 0.01856(14) Uani d . . . 1.0 . .
Cl Cl1 0.74891(5) 0.30124(5) 0.35009(4) 0.01763(13) Uani d . . . 1.0 . .
Cl Cl2 0.51798(6) 0.29560(6) 0.45134(4) 0.02202(14) Uani d . . . 1.0 . .
Cl Cl3 0.30825(6) 0.26087(7) 0.27446(4) 0.02925(16) Uani d . . . 1.0 . .
Cl Cl4 0.54770(6) 0.27246(6) 0.17911(4) 0.02302(14) Uani d . . . 1.0 . .
Ru Ru1 0.52567(2) 0.28258(2) 0.31463(2) 0.01386(6) Uani d . . . 1.0 . .
C C9 0.7261(9) 0.513(3) 0.002(3) 0.056(4) Uani d U P D 0.2172(16) B -1
H H9A 0.762366 0.58379 -0.020223 0.084 Uiso calc U P R 0.2172(16) B -1
H H9B 0.721293 0.444423 -0.034532 0.084 Uiso calc U P R 0.2172(16) B -1
H H9C 0.779636 0.491633 0.053861 0.084 Uiso calc U P R 0.2172(16) B -1
C C10 0.5936(10) 0.5450(14) 0.0151(14) 0.053(5) Uani d U P D 0.2172(16) B -1
H H10A 0.595648 0.551997 0.073311 0.063 Uiso calc U P R 0.2172(16) B -1
H H10B 0.569379 0.625473 -0.009261 0.063 Uiso calc U P R 0.2172(16) B -1
O O2 0.4979(8) 0.4570(9) -0.0185(7) 0.053(3) Uani d U P D 0.2172(16) B -1
C C11 0.3691(8) 0.4978(16) -0.0462(11) 0.059(4) Uani d U P D 0.2172(16) B -1
H H11A 0.341633 0.474205 -0.103046 0.071 Uiso calc U P R 0.2172(16) B -1
H H11B 0.367149 0.587701 -0.043418 0.071 Uiso calc U P R 0.2172(16) B -1
C C12 0.2751(12) 0.446(3) 0.0016(17) 0.056(4) Uani d U P D 0.2172(16) B -1
H H12A 0.226196 0.380845 -0.028945 0.067 Uiso calc U P R 0.2172(16) B -1
H H12B 0.217812 0.511012 0.01176 0.067 Uiso calc U P R 0.2172(16) B -1
H H12C 0.321039 0.4141 0.052766 0.067 Uiso calc U P R 0.2172(16) B -1
O O3 0.3721(14) 0.5539(12) 0.0043(9) 0.064(3) Uani d U P D 0.208(3) C 2
H H3 0.350607 0.6 0.038642 0.096 Uiso calc U P R 0.208(3) C 2
C C13 0.303(3) 0.450(3) -0.001(3) 0.049(4) Uani d U P D 0.208(3) C 2
H H13A 0.324998 0.404341 0.049207 0.073 Uiso calc U P R 0.208(3) C 2
H H13B 0.32141 0.399784 -0.045122 0.073 Uiso calc U P R 0.208(3) C 2
H H13C 0.212971 0.469941 -0.011423 0.073 Uiso calc U P R 0.208(3) C 2
O O3B 0.3705(17) 0.4431(16) -0.0505(11) 0.053(3) Uani d U P D 0.179(3) D 3
H H3B1 0.334145 0.380385 -0.071879 0.079 Uiso calc U P R 0.179(3) D 3
C C13B 0.309(4) 0.484(5) 0.010(2) 0.051(5) Uani d U P D 0.179(3) D 3
H H13D 0.371941 0.503822 0.057627 0.076 Uiso calc U P R 0.179(3) D 3
H H13E 0.252796 0.420278 0.022109 0.076 Uiso calc U P R 0.179(3) D 3
H H13F 0.259766 0.556948 -0.009094 0.076 Uiso calc U P R 0.179(3) D 3
O O3C 0.4122(16) 0.4154(16) 0.0104(11) 0.054(4) Uani d U P D 0.178(3) E 4
H H3C 0.418956 0.37367 -0.02985 0.081 Uiso calc U P R 0.178(3) E 4
C C13C 0.308(3) 0.493(4) -0.009(3) 0.050(5) Uani d U P D 0.178(3) E 4
H H13G 0.312903 0.538333 -0.058199 0.074 Uiso calc U P R 0.178(3) E 4
H H13H 0.307554 0.550846 0.034683 0.074 Uiso calc U P R 0.178(3) E 4
H H13I 0.229872 0.445277 -0.018007 0.074 Uiso calc U P R 0.178(3) E 4


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 S1 . 1.775(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 S1 . 1.774(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
N1 C3 . 1.323(3) ?
N1 C5 . 1.393(3) ?
N1 Ru1 . 2.134(2) ?
C3 N3 . 1.333(3) ?
C3 S2 . 1.745(3) ?
N3 H3A . 0.88 ?
N3 H3B . 0.88 ?
S2 C4 . 1.714(4) ?
C4 C5 . 1.353(4) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
N2 C6 . 1.331(5) ?
N2 C8 . 1.384(5) ?
N2 H2N . 0.88 ?
C6 N4 . 1.315(5) ?
C6 S3 . 1.725(4) ?
N4 H4A . 0.88 ?
N4 H4B . 0.88 ?
S3 C7 . 1.743(5) ?
C7 C8 . 1.337(6) ?
C7 H7 . 0.95 ?
C8 H8 . 0.95 ?
N2B C6B . 1.309(16) ?
N2B C8B . 1.386(16) ?
N2B H2NB . 0.88 ?
C6B N4B . 1.320(15) ?
C6B S3B . 1.733(15) ?
N4B H4C . 0.88 ?
N4B H4D . 0.88 ?
S3B C7B . 1.734(14) ?
C7B C8B . 1.357(16) ?
C7B H7B . 0.95 ?
C8B H8B . 0.95 ?
O1 S1 . 1.4870(18) ?
S1 Ru1 . 2.2831(7) ?
Cl1 Ru1 . 2.3777(6) ?
Cl2 Ru1 . 2.3506(6) ?
Cl3 Ru1 . 2.3266(7) ?
Cl4 Ru1 . 2.3692(6) ?
C9 C10 . 1.5300(10) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 O2 . 1.4499(10) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
O2 C11 . 1.4499(10) ?
C11 C12 . 1.5299(10) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
O3 C13 . 1.360(18) ?
O3 H3 . 0.84 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
O3B C13B . 1.40(2) ?
O3B H3B1 . 0.84 ?
C13B H13D . 0.98 ?
C13B H13E . 0.98 ?
C13B H13F . 0.98 ?
O3C C13C . 1.404(19) ?
O3C H3C . 0.84 ?
C13C H13G . 0.98 ?
C13C H13H . 0.98 ?
C13C H13I . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 C1 H1A . . 109.5 ?
S1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
S1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
S1 C2 H2A . . 109.5 ?
S1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
S1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C3 N1 C5 . . 110.9(2) ?
C3 N1 Ru1 . . 129.85(18) ?
C5 N1 Ru1 . . 119.28(18) ?
N1 C3 N3 . . 126.4(2) ?
N1 C3 S2 . . 113.6(2) ?
N3 C3 S2 . . 119.9(2) ?
C3 N3 H3A . . 120.0 ?
C3 N3 H3B . . 120.0 ?
H3A N3 H3B . . 120.0 ?
C4 S2 C3 . . 89.50(14) ?
C5 C4 S2 . . 111.0(2) ?
C5 C4 H4 . . 124.5 ?
S2 C4 H4 . . 124.5 ?
C4 C5 N1 . . 115.0(3) ?
C4 C5 H5 . . 122.5 ?
N1 C5 H5 . . 122.5 ?
C6 N2 C8 . . 114.6(3) ?
C6 N2 H2N . . 122.7 ?
C8 N2 H2N . . 122.7 ?
N4 C6 N2 . . 125.1(3) ?
N4 C6 S3 . . 124.3(3) ?
N2 C6 S3 . . 110.6(3) ?
C6 N4 H4A . . 120.0 ?
C6 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C6 S3 C7 . . 90.9(2) ?
C8 C7 S3 . . 110.4(3) ?
C8 C7 H7 . . 124.8 ?
S3 C7 H7 . . 124.8 ?
C7 C8 N2 . . 113.5(4) ?
C7 C8 H8 . . 123.2 ?
N2 C8 H8 . . 123.2 ?
C6B N2B C8B . . 115.3(16) ?
C6B N2B H2NB . . 122.4 ?
C8B N2B H2NB . . 122.4 ?
N2B C6B N4B . . 124.3(17) ?
N2B C6B S3B . . 111.6(13) ?
N4B C6B S3B . . 124.1(15) ?
C6B N4B H4C . . 120.0 ?
C6B N4B H4D . . 120.0 ?
H4C N4B H4D . . 120.0 ?
C6B S3B C7B . . 89.9(8) ?
C8B C7B S3B . . 111.5(12) ?
C8B C7B H7B . . 124.3 ?
S3B C7B H7B . . 124.3 ?
C7B C8B N2B . . 111.8(16) ?
C7B C8B H8B . . 124.1 ?
N2B C8B H8B . . 124.1 ?
O1 S1 C2 . . 106.78(13) ?
O1 S1 C1 . . 106.11(13) ?
C2 S1 C1 . . 100.11(14) ?
O1 S1 Ru1 . . 116.58(8) ?
C2 S1 Ru1 . . 113.86(10) ?
C1 S1 Ru1 . . 111.87(11) ?
N1 Ru1 S1 . . 175.23(6) ?
N1 Ru1 Cl3 . . 88.57(6) ?
S1 Ru1 Cl3 . . 89.00(2) ?
N1 Ru1 Cl2 . . 88.77(6) ?
S1 Ru1 Cl2 . . 87.30(2) ?
Cl3 Ru1 Cl2 . . 93.88(3) ?
N1 Ru1 Cl4 . . 91.75(6) ?
S1 Ru1 Cl4 . . 92.35(2) ?
Cl3 Ru1 Cl4 . . 89.85(3) ?
Cl2 Ru1 Cl4 . . 176.25(2) ?
N1 Ru1 Cl1 . . 90.68(6) ?
S1 Ru1 Cl1 . . 91.92(2) ?
Cl3 Ru1 Cl1 . . 177.46(3) ?
Cl2 Ru1 Cl1 . . 88.54(2) ?
Cl4 Ru1 Cl1 . . 87.74(2) ?
C10 C9 H9A . . 109.5 ?
C10 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C10 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O2 C10 C9 . . 114.03(11) ?
O2 C10 H10A . . 108.7 ?
C9 C10 H10A . . 108.7 ?
O2 C10 H10B . . 108.7 ?
C9 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
C11 O2 C10 . . 119.11(13) ?
O2 C11 C12 . . 114.04(11) ?
O2 C11 H11A . . 108.7 ?
C12 C11 H11A . . 108.7 ?
O2 C11 H11B . . 108.7 ?
C12 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C13 O3 H3 . . 109.5 ?
O3 C13 H13A . . 109.5 ?
O3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C13B O3B H3B1 . . 109.5 ?
O3B C13B H13D . . 109.5 ?
O3B C13B H13E . . 109.5 ?
H13D C13B H13E . . 109.5 ?
O3B C13B H13F . . 109.5 ?
H13D C13B H13F . . 109.5 ?
H13E C13B H13F . . 109.5 ?
C13C O3C H3C . . 109.5 ?
O3C C13C H13G . . 109.5 ?
O3C C13C H13H . . 109.5 ?
H13G C13C H13H . . 109.5 ?
O3C C13C H13I . . 109.5 ?
H13G C13C H13I . . 109.5 ?
H13H C13C H13I . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C3 N3 . . . . -177.1(2) ?
Ru1 N1 C3 N3 . . . . 4.3(4) ?
C5 N1 C3 S2 . . . . 0.9(3) ?
Ru1 N1 C3 S2 . . . . -177.70(12) ?
N1 C3 S2 C4 . . . . -1.0(2) ?
N3 C3 S2 C4 . . . . 177.2(2) ?
C3 S2 C4 C5 . . . . 0.7(2) ?
S2 C4 C5 N1 . . . . -0.3(3) ?
C3 N1 C5 C4 . . . . -0.4(3) ?
Ru1 N1 C5 C4 . . . . 178.4(2) ?
C8 N2 C6 N4 . . . . 179.5(5) ?
C8 N2 C6 S3 . . . . 0.8(6) ?
N4 C6 S3 C7 . . . . -179.2(4) ?
N2 C6 S3 C7 . . . . -0.5(4) ?
C6 S3 C7 C8 . . . . 0.2(4) ?
S3 C7 C8 N2 . . . . 0.2(6) ?
C6 N2 C8 C7 . . . . -0.7(7) ?
C8B N2B C6B N4B . . . . 180.(3) ?
C8B N2B C6B S3B . . . . 2.(5) ?
N2B C6B S3B C7B . . . . -2.(3) ?
N4B C6B S3B C7B . . . . -180.(3) ?
C6B S3B C7B C8B . . . . 1.(3) ?
S3B C7B C8B N2B . . . . -1.(4) ?
C6B N2B C8B C7B . . . . -1.(5) ?
C9 C10 O2 C11 . . . . -150.(2) ?
C10 O2 C11 C12 . . . . -115.(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1A Cl3 . 0.98 2.71 3.335(3) 122.3 ?
C1 H1B Cl2 . 0.98 2.84 3.345(3) 112.7 ?
C1 H1C Cl3 2 0.98 2.85 3.610(3) 135.1 ?
C2 H2B Cl3 2 0.98 2.93 3.689(3) 134.7 ?
N3 H3A Cl1 . 0.88 2.61 3.232(2) 128.5 ?
N3 H3A Cl4 . 0.88 2.66 3.234(2) 124.0 ?
N3 H3B O1 2_645 0.88 2.51 2.952(3) 111.7 ?
N3 H3B S1 2_645 0.88 2.99 3.639(2) 131.8 ?
N3 H3B Cl1 2_645 0.88 2.57 3.329(2) 145.3 ?
N2^a H2N^a O1 . 0.88 1.97 2.738(4) 144.9 ?
N2^a H2N^a Cl1 . 0.88 2.97 3.490(4) 119.6 ?
N4^a H4A^a Cl1 . 0.88 2.74 3.321(3) 124.7 ?
N4^a H4A^a Cl2 . 0.88 2.60 3.392(3) 150.2 ?
N4^a H4B^a Cl4 4_666 0.88 2.44 3.278(3) 159.5 ?
N2B^b H2NB^b O1 . 0.88 2.10 2.82(2) 138.5 ?
N2B^b H2NB^b Cl1 . 0.88 2.58 3.22(2) 131.1 ?
N4B^b H4C^b S2 1_565 0.88 2.51 3.097(15) 124.7 ?
N4B^b H4C^b O1 . 0.88 2.05 2.796(16) 142.7 ?
C7B^b H7B^b Cl4 4_666 0.95 2.56 3.293(15) 134.4 ?
C9^a H9C^a S2 2_655 0.98 2.72 3.67(4) 162.2 ?
C11^a H11A^a N3 4_565 0.99 2.49 3.432(16) 159.5 ?
C12^a H12A^a Cl1 4_565 0.98 2.92 3.72(3) 140.2 ?
C12^a H12A^a Cl2 4_565 0.98 2.94 3.82(3) 150.0 ?
O3B^c H3B1^c Cl1 4_565 0.84 2.47 3.306(17) 171.1 ?

