# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jovana07db
_database_code_depnum_ccdc_archive 'CCDC 2045190'
loop_
_audit_author_name
_audit_author_address
'Dirk Bockfeld'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_jovana07db          
;
PROBLEM: Short Intra D-H..H-X
RESPONSE: The hydrogen atom H5 has been placed in this position by HFIX based on
 analytic evidence and by consideration of charge balance. However, based only
 on this crystal structure the assignment of this hydrogen atom and thus also the
 oxidation state of the osmium centre is not unequivocally.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H31 Cl2 N5 O Os S, C2 H6 O S, H2 O'
_chemical_formula_sum            'C23 H39 Cl2 N5 O3 Os S2'
_chemical_formula_weight         758.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.0149(3)
_cell_length_b                   19.5277(5)
_cell_length_c                   29.9561(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5858.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20866
_cell_measurement_theta_min      4.5220
_cell_measurement_theta_max      76.5550

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    11.510
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.874
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 17 0.0111
0 5 -17 0.0009
7 0 0 0.0343
-7 0 0 0.0445
1 -12 -2 0.0088
-1 8 15 0.0120
0 -8 -15 0.0021
3 8 12 0.0167
-1 -13 0 0.0112
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3998 -5.4802 17.4883 0.0080 -0.0048 1.0000
-0.3998 5.4802 -17.4883 -0.0080 0.0048 -1.0000
6.5007 -0.0484 0.3602 0.7917 -0.6067 0.0716
-6.5020 -0.0532 -0.0363 -0.7926 0.6074 -0.0532
0.7811 -12.4876 -2.3576 -0.4939 -0.8065 0.3249
-0.5174 8.2471 14.6893 0.4804 0.7841 0.3929
0.4916 -7.7543 -15.3157 -0.4687 -0.7665 -0.4390
3.1432 7.5770 12.4275 0.8683 0.3599 0.3412
-1.0538 -12.5054 0.0567 -0.6892 -0.5889 0.4222
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.763
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            66071
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         4.529
_diffrn_reflns_theta_max         77.572
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6158
_reflns_number_gt                5211
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'

_computing_structure_solution    
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as rigid bodies and allowed to
 rotate around the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+13.1732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6158
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Os1 Os 0.55757(2) 0.34879(2) 0.64230(2) 0.01707(8) Uani 1 1 d . . . . .
Cl1 Cl 0.38477(10) 0.43095(5) 0.64912(3) 0.0236(2) Uani 1 1 d . . . . .
Cl2 Cl 0.71463(10) 0.25936(5) 0.63590(3) 0.0228(2) Uani 1 1 d . . . . .
S1 S 0.59451(11) 0.37992(6) 0.57018(3) 0.0236(2) Uani 1 1 d . . . . .
O1 O 0.5150(4) 0.35031(19) 0.53336(12) 0.0386(9) Uani 1 1 d . . . . .
N1 N 0.3269(4) 0.24080(18) 0.61423(12) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.333383 0.243970 0.585006 0.026 Uiso 1 1 calc R U . . .
N2 N 0.4064(4) 0.27395(18) 0.64286(11) 0.0191(7) Uani 1 1 d . . . . .
N3 N 0.5332(3) 0.32885(17) 0.70832(11) 0.0166(7) Uani 1 1 d . . . . .
N4 N 0.6915(3) 0.41297(17) 0.66867(11) 0.0189(7) Uani 1 1 d . . . . .
N5 N 0.7704(3) 0.46320(17) 0.65263(12) 0.0197(7) Uani 1 1 d . . . . .
H5 H 0.781173 0.474432 0.624413 0.024 Uiso 1 1 calc R U . . .
C1 C 0.1332(5) 0.1601(2) 0.61021(15) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.0609(5) 0.2068(3) 0.57731(18) 0.0356(11) Uani 1 1 d . . . . .
H2A H 0.018256 0.244453 0.593612 0.053 Uiso 1 1 calc R U . . .
H2B H -0.007317 0.180536 0.561288 0.053 Uiso 1 1 calc R U . . .
H2C H 0.125261 0.225533 0.555901 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2057(5) 0.1016(3) 0.58515(18) 0.0357(11) Uani 1 1 d . . . . .
H3A H 0.275600 0.120947 0.566058 0.054 Uiso 1 1 calc R U . . .
H3B H 0.141325 0.076529 0.566692 0.054 Uiso 1 1 calc R U . . .
H3C H 0.246055 0.070207 0.606830 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0331(5) 0.1294(3) 0.64313(17) 0.0319(11) Uani 1 1 d . . . . .
H4A H 0.079315 0.097607 0.663147 0.048 Uiso 1 1 calc R U . . .
H4B H -0.036517 0.104850 0.626650 0.048 Uiso 1 1 calc R U . . .
H4C H -0.007706 0.166238 0.660706 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2354(4) 0.2019(2) 0.63555(14) 0.0207(8) Uani 1 1 d . . . . .
C6 C 0.2584(4) 0.2101(2) 0.68084(14) 0.0211(8) Uani 1 1 d . . . . .
H6 H 0.210669 0.189201 0.704634 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3653(4) 0.2551(2) 0.68440(13) 0.0184(8) Uani 1 1 d . . . . .
C8 C 0.4359(4) 0.2856(2) 0.72196(14) 0.0191(8) Uani 1 1 d . . . . .
C9 C 0.4124(4) 0.2762(2) 0.76699(14) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.343717 0.246267 0.776856 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4911(4) 0.3113(2) 0.79757(14) 0.0202(8) Uani 1 1 d . . . . .
H10 H 0.475901 0.305474 0.828648 0.024 Uiso 1 1 calc R U . . .
C11 C 0.5926(4) 0.3552(2) 0.78293(15) 0.0209(8) Uani 1 1 d . . . . .
H11 H 0.648136 0.378317 0.803770 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6106(4) 0.36419(19) 0.73739(13) 0.0171(8) Uani 1 1 d . . . . .
C13 C 0.6995(4) 0.4117(2) 0.71494(13) 0.0173(8) Uani 1 1 d . . . . .
C14 C 0.7894(4) 0.4610(2) 0.72780(14) 0.0202(8) Uani 1 1 d . . . . .
H14 H 0.818442 0.471497 0.757203 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8288(4) 0.4926(2) 0.68768(14) 0.0212(8) Uani 1 1 d . . . . .
C16 C 0.9202(4) 0.5543(2) 0.68279(15) 0.0226(9) Uani 1 1 d . . . . .
C17 C 0.8661(6) 0.6109(2) 0.71339(17) 0.0368(12) Uani 1 1 d . . . . .
H17A H 0.772286 0.619721 0.706154 0.055 Uiso 1 1 calc R U . . .
H17B H 0.918243 0.652797 0.708983 0.055 Uiso 1 1 calc R U . . .
H17C H 0.873372 0.596185 0.744579 0.055 Uiso 1 1 calc R U . . .
C18 C 1.0612(5) 0.5357(3) 0.6965(2) 0.0467(15) Uani 1 1 d . . . . .
H18A H 1.060818 0.518479 0.727239 0.070 Uiso 1 1 calc R U . . .
H18B H 1.118211 0.576414 0.694689 0.070 Uiso 1 1 calc R U . . .
H18C H 1.095837 0.500223 0.676491 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9194(5) 0.5806(3) 0.63488(17) 0.0325(11) Uani 1 1 d . . . . .
H19A H 0.953774 0.544909 0.614936 0.049 Uiso 1 1 calc R U . . .
H19B H 0.976006 0.621358 0.632689 0.049 Uiso 1 1 calc R U . . .
H19C H 0.827851 0.592312 0.626196 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5815(5) 0.4701(3) 0.56388(17) 0.0323(11) Uani 1 1 d . . . . .
H20A H 0.598980 0.482505 0.532720 0.048 Uiso 1 1 calc R U . . .
H20B H 0.647014 0.492638 0.583242 0.048 Uiso 1 1 calc R U . . .
H20C H 0.491400 0.484924 0.572191 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7658(5) 0.3706(3) 0.55538(17) 0.0354(11) Uani 1 1 d . . . . .
H21A H 0.788800 0.321804 0.554412 0.053 Uiso 1 1 calc R U . . .
H21B H 0.821666 0.393673 0.577615 0.053 Uiso 1 1 calc R U . . .
H21C H 0.781180 0.391060 0.525964 0.053 Uiso 1 1 calc R U . . .
S2 S 0.62904(13) 0.07320(7) 0.50978(5) 0.0392(3) Uani 1 1 d . . . . .
O2 O 0.4879(4) 0.0936(2) 0.51849(13) 0.0430(9) Uani 1 1 d . . . . .
C22 C 0.7278(7) 0.1467(3) 0.5223(2) 0.0510(15) Uani 1 1 d . . . . .
H22A H 0.692663 0.186425 0.506109 0.076 Uiso 1 1 calc R U . . .
H22B H 0.820432 0.138423 0.513195 0.076 Uiso 1 1 calc R U . . .
H22C H 0.724728 0.155715 0.554465 0.076 Uiso 1 1 calc R U . . .
C23 C 0.6478(7) 0.0735(4) 0.4506(2) 0.0626(19) Uani 1 1 d . . . . .
H23A H 0.594148 0.036488 0.437696 0.094 Uiso 1 1 calc R U . . .
H23B H 0.741995 0.066499 0.442998 0.094 Uiso 1 1 calc R U . . .
H23C H 0.617638 0.117535 0.438680 0.094 Uiso 1 1 calc R U . . .
O3 O 0.3924(4) 0.22709(19) 0.52661(12) 0.0344(8) Uani 1 1 d G . . . .
H3D H 0.452576 0.257420 0.523279 0.052 Uiso 1 1 d G U . . .
H3E H 0.431299 0.189540 0.520589 0.052 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N4 1.998(3) . ?
Os1 N3 2.031(3) . ?
Os1 N2 2.104(4) . ?
Os1 S1 2.2743(10) . ?
Os1 Cl2 2.3581(10) . ?
Os1 Cl1 2.3687(10) . ?
S1 O1 1.478(4) . ?
S1 C20 1.776(5) . ?
S1 C21 1.781(5) . ?
N1 N2 1.337(5) . ?
N1 C5 1.351(6) . ?
N1 H1 0.8800 . ?
N2 C7 1.361(5) . ?
N3 C8 1.352(5) . ?
N3 C12 1.355(5) . ?
N4 N5 1.348(5) . ?
N4 C13 1.389(5) . ?
N5 C15 1.332(5) . ?
N5 H5 0.8800 . ?
C1 C5 1.514(6) . ?
C1 C2 1.526(7) . ?
C1 C4 1.528(7) . ?
C1 C3 1.548(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.386(6) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.457(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.451(6) . ?
C13 C14 1.374(6) . ?
C14 C15 1.407(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.520(6) . ?
C16 C18 1.516(6) . ?
C16 C19 1.524(7) . ?
C16 C17 1.533(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
S2 O2 1.492(4) . ?
S2 C23 1.782(7) . ?
S2 C22 1.784(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O3 H3D 0.8509 . ?
O3 H3E 0.8497 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Os1 N3 79.39(14) . . ?
N4 Os1 N2 156.24(13) . . ?
N3 Os1 N2 76.85(13) . . ?
N4 Os1 S1 95.67(10) . . ?
N3 Os1 S1 174.85(10) . . ?
N2 Os1 S1 108.07(9) . . ?
N4 Os1 Cl2 92.80(10) . . ?
N3 Os1 Cl2 91.00(10) . . ?
N2 Os1 Cl2 88.07(10) . . ?
S1 Os1 Cl2 90.70(4) . . ?
N4 Os1 Cl1 91.80(10) . . ?
N3 Os1 Cl1 87.58(10) . . ?
N2 Os1 Cl1 86.79(10) . . ?
S1 Os1 Cl1 91.13(4) . . ?
Cl2 Os1 Cl1 174.85(4) . . ?
O1 S1 C20 105.6(2) . . ?
O1 S1 C21 107.0(2) . . ?
C20 S1 C21 98.4(3) . . ?
O1 S1 Os1 121.11(15) . . ?
C20 S1 Os1 110.74(17) . . ?
C21 S1 Os1 111.45(18) . . ?
N2 N1 C5 111.9(3) . . ?
N2 N1 H1 124.1 . . ?
C5 N1 H1 124.1 . . ?
N1 N2 C7 106.0(3) . . ?
N1 N2 Os1 139.4(3) . . ?
C7 N2 Os1 114.4(3) . . ?
C8 N3 C12 122.4(4) . . ?
C8 N3 Os1 120.0(3) . . ?
C12 N3 Os1 117.4(3) . . ?
N5 N4 C13 109.6(3) . . ?
N5 N4 Os1 135.1(3) . . ?
C13 N4 Os1 114.9(3) . . ?
C15 N5 N4 106.9(3) . . ?
C15 N5 H5 126.6 . . ?
N4 N5 H5 126.6 . . ?
C5 C1 C2 108.8(4) . . ?
C5 C1 C4 109.3(4) . . ?
C2 C1 C4 109.9(4) . . ?
C5 C1 C3 108.9(4) . . ?
C2 C1 C3 110.5(4) . . ?
C4 C1 C3 109.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 106.6(4) . . ?
N1 C5 C1 121.7(4) . . ?
C6 C5 C1 131.7(4) . . ?
C5 C6 C7 106.0(4) . . ?
C5 C6 H6 127.0 . . ?
C7 C6 H6 127.0 . . ?
N2 C7 C6 109.5(4) . . ?
N2 C7 C8 116.7(3) . . ?
C6 C7 C8 133.8(4) . . ?
N3 C8 C9 120.1(4) . . ?
N3 C8 C7 111.8(4) . . ?
C9 C8 C7 128.1(4) . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N3 C12 C11 119.6(4) . . ?
N3 C12 C13 112.2(3) . . ?
C11 C12 C13 128.1(4) . . ?
C14 C13 N4 107.7(3) . . ?
C14 C13 C12 136.1(4) . . ?
N4 C13 C12 116.1(3) . . ?
C13 C14 C15 104.6(4) . . ?
C13 C14 H14 127.7 . . ?
C15 C14 H14 127.7 . . ?
N5 C15 C14 111.2(4) . . ?
N5 C15 C16 122.0(4) . . ?
C14 C15 C16 126.8(4) . . ?
C18 C16 C15 110.1(4) . . ?
C18 C16 C19 109.9(4) . . ?
C15 C16 C19 110.8(4) . . ?
C18 C16 C17 109.8(4) . . ?
C15 C16 C17 107.5(4) . . ?
C19 C16 C17 108.6(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 S2 C23 105.9(3) . . ?
O2 S2 C22 105.9(3) . . ?
C23 S2 C22 98.5(3) . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H3D O3 H3E 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 N2 C7 0.6(5) . . . . ?
C5 N1 N2 Os1 -173.0(3) . . . . ?
C13 N4 N5 C15 0.9(4) . . . . ?
Os1 N4 N5 C15 173.8(3) . . . . ?
N2 N1 C5 C6 -0.5(5) . . . . ?
N2 N1 C5 C1 179.3(4) . . . . ?
C2 C1 C5 N1 -52.6(5) . . . . ?
C4 C1 C5 N1 -172.6(4) . . . . ?
C3 C1 C5 N1 67.9(5) . . . . ?
C2 C1 C5 C6 127.2(5) . . . . ?
C4 C1 C5 C6 7.2(7) . . . . ?
C3 C1 C5 C6 -112.2(5) . . . . ?
N1 C5 C6 C7 0.2(5) . . . . ?
C1 C5 C6 C7 -179.6(4) . . . . ?
N1 N2 C7 C6 -0.4(5) . . . . ?
Os1 N2 C7 C6 175.0(3) . . . . ?
N1 N2 C7 C8 -179.0(3) . . . . ?
Os1 N2 C7 C8 -3.6(4) . . . . ?
C5 C6 C7 N2 0.1(5) . . . . ?
C5 C6 C7 C8 178.4(4) . . . . ?
C12 N3 C8 C9 0.0(6) . . . . ?
Os1 N3 C8 C9 -174.9(3) . . . . ?
C12 N3 C8 C7 178.8(3) . . . . ?
Os1 N3 C8 C7 3.8(4) . . . . ?
N2 C7 C8 N3 0.0(5) . . . . ?
C6 C7 C8 N3 -178.2(4) . . . . ?
N2 C7 C8 C9 178.7(4) . . . . ?
C6 C7 C8 C9 0.5(8) . . . . ?
N3 C8 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 C10 -179.1(4) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C8 N3 C12 C11 1.4(6) . . . . ?
Os1 N3 C12 C11 176.5(3) . . . . ?
C8 N3 C12 C13 -174.8(3) . . . . ?
Os1 N3 C12 C13 0.2(4) . . . . ?
C10 C11 C12 N3 -2.2(6) . . . . ?
C10 C11 C12 C13 173.4(4) . . . . ?
N5 N4 C13 C14 -2.1(5) . . . . ?
Os1 N4 C13 C14 -176.5(3) . . . . ?
N5 N4 C13 C12 174.6(3) . . . . ?
Os1 N4 C13 C12 0.2(4) . . . . ?
N3 C12 C13 C14 175.2(5) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
N3 C12 C13 N4 -0.3(5) . . . . ?
C11 C12 C13 N4 -176.1(4) . . . . ?
N4 C13 C14 C15 2.3(4) . . . . ?
C12 C13 C14 C15 -173.4(5) . . . . ?
N4 N5 C15 C14 0.6(5) . . . . ?
N4 N5 C15 C16 -176.7(4) . . . . ?
C13 C14 C15 N5 -1.8(5) . . . . ?
C13 C14 C15 C16 175.3(4) . . . . ?
N5 C15 C16 C18 -115.1(5) . . . . ?
C14 C15 C16 C18 68.1(6) . . . . ?
N5 C15 C16 C19 6.7(6) . . . . ?
C14 C15 C16 C19 -170.1(4) . . . . ?
N5 C15 C16 C17 125.2(4) . . . . ?
C14 C15 C16 C17 -51.6(6) . . . . ?

_refine_diff_density_max         1.458
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.142



