# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_emto012
_database_code_depnum_ccdc_archive 'CCDC 2296745'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 Cl F N Os S'
_chemical_formula_sum            'C19 H19 Cl F N Os S'
_chemical_formula_weight         538.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   7.8664(6)
_cell_length_b                   12.0681(12)
_cell_length_c                   18.5613(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.276(6)
_cell_angle_gamma                90
_cell_volume                     1739.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    56114
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.311
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    7.616
_exptl_absorpt_correction_T_max  0.0329
_exptl_absorpt_correction_T_min  0.0030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33621
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      '4647 frames, detector distance = 50 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2559
_reflns_number_total             3192
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0985
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C16(H16)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.38532(3) 0.53194(2) 0.64803(2) 0.01253(12) Uani 1 1 d . U . . .
Cl1 Cl 0.6843(2) 0.49639(16) 0.63850(10) 0.0180(4) Uani 1 1 d . U . . .
S1 S 0.5615(3) 0.88901(18) 0.62015(11) 0.0252(5) Uani 1 1 d . U . . .
F1 F 0.5512(6) 0.4402(4) 0.9395(2) 0.0285(11) Uani 1 1 d . U . . .
N1 N 0.4648(7) 0.6975(5) 0.6484(3) 0.0148(12) Uani 1 1 d . U . . .
C1 C 0.4737(9) 0.5600(6) 0.7578(4) 0.0163(14) Uani 1 1 d . U . . .
C2 C 0.4808(9) 0.4844(6) 0.8150(4) 0.0164(15) Uani 1 1 d . U . . .
H2 H 0.438365 0.411187 0.805906 0.020 Uiso 1 1 calc R U . . .
C3 C 0.5500(10) 0.5166(7) 0.8849(4) 0.0197(15) Uani 1 1 d . U . . .
C4 C 0.6156(9) 0.6194(7) 0.9033(4) 0.0207(15) Uani 1 1 d . U . . .
H4 H 0.663502 0.636978 0.952219 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6100(8) 0.6967(7) 0.8482(4) 0.0196(15) Uani 1 1 d . U . . .
H5 H 0.651413 0.769791 0.859061 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5430(9) 0.6671(7) 0.7763(4) 0.0163(14) Uani 1 1 d . U . . .
C7 C 0.5397(9) 0.7432(6) 0.7150(4) 0.0170(14) Uani 1 1 d . U . . .
C8 C 0.5989(9) 0.8471(7) 0.7084(4) 0.0201(15) Uani 1 1 d . U . . .
H8 H 0.654104 0.890787 0.747920 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4691(9) 0.7653(6) 0.5943(4) 0.0188(16) Uani 1 1 d . U . . .
H9 H 0.424687 0.747349 0.545046 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3058(9) 0.3646(6) 0.6099(4) 0.0155(13) Uani 1 1 d . U . . .
C11 C 0.2162(8) 0.3975(6) 0.6658(4) 0.0164(13) Uani 1 1 d . U . . .
H11 H 0.218797 0.351560 0.707486 0.020 Uiso 1 1 calc R U . . .
C12 C 0.1223(9) 0.4973(6) 0.6613(4) 0.0162(14) Uani 1 1 d . U . . .
H12 H 0.060927 0.517318 0.699459 0.019 Uiso 1 1 calc R U . . .
C13 C 0.1191(9) 0.5685(7) 0.5998(4) 0.0169(14) Uani 1 1 d . U . . .
C14 C 0.2018(9) 0.5315(6) 0.5410(4) 0.0164(14) Uani 1 1 d . U . . .
H14 H 0.192557 0.574121 0.497487 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2957(10) 0.4332(6) 0.5470(4) 0.0189(15) Uani 1 1 d . U . . .
H15 H 0.354359 0.411569 0.508380 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4172(10) 0.2615(6) 0.6138(4) 0.0175(15) Uani 1 1 d . U . . .
H16 H 0.525797 0.281953 0.595480 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4683(10) 0.2138(7) 0.6908(4) 0.0243(18) Uani 1 1 d . U . . .
H17A H 0.365028 0.187509 0.708824 0.037 Uiso 1 1 calc R U . . .
H17B H 0.524281 0.271517 0.723377 0.037 Uiso 1 1 calc R U . . .
H17C H 0.548159 0.151817 0.689272 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3256(10) 0.1739(7) 0.5620(4) 0.0243(17) Uani 1 1 d . U . . .
H18A H 0.405608 0.113300 0.556682 0.036 Uiso 1 1 calc R U . . .
H18B H 0.285912 0.207420 0.514118 0.036 Uiso 1 1 calc R U . . .
H18C H 0.226477 0.144789 0.581873 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0298(9) 0.6777(7) 0.5975(4) 0.0202(16) Uani 1 1 d . U . . .
H19A H 0.027896 0.703503 0.647452 0.030 Uiso 1 1 calc R U . . .
H19B H -0.088532 0.669741 0.571820 0.030 Uiso 1 1 calc R U . . .
H19C H 0.091394 0.731631 0.571828 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 Cl1 2.4247(18) . ?
Os1 N1 2.093(6) . ?
Os1 C1 2.072(7) . ?
Os1 C10 2.197(7) . ?
Os1 C11 2.157(7) . ?
Os1 C12 2.163(7) . ?
Os1 C13 2.186(7) . ?
Os1 C14 2.260(7) . ?
Os1 C15 2.237(7) . ?
S1 C8 1.694(7) . ?
S1 C9 1.695(8) . ?
F1 C3 1.370(9) . ?
N1 C7 1.394(9) . ?
N1 C9 1.301(9) . ?
C1 C2 1.394(10) . ?
C1 C6 1.424(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(10) . ?
C3 C4 1.365(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(9) . ?
C6 C7 1.460(10) . ?
C7 C8 1.350(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.403(9) . ?
C10 C15 1.422(10) . ?
C10 C16 1.517(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.426(11) . ?
C13 C14 1.430(10) . ?
C13 C19 1.491(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(10) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.533(10) . ?
C16 C18 1.529(10) . ?
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 . ?

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
N1 Os1 Cl1 82.89(17) . . ?
N1 Os1 C10 161.4(2) . . ?
N1 Os1 C11 155.3(3) . . ?
N1 Os1 C12 118.3(3) . . ?
N1 Os1 C13 94.3(3) . . ?
N1 Os1 C14 98.8(2) . . ?
N1 Os1 C15 124.4(2) . . ?
C1 Os1 Cl1 85.7(2) . . ?
C1 Os1 N1 77.8(3) . . ?
C1 Os1 C10 120.0(3) . . ?
C1 Os1 C11 95.2(3) . . ?
C1 Os1 C12 95.4(3) . . ?
C1 Os1 C13 121.2(3) . . ?
C1 Os1 C14 158.5(3) . . ?
C1 Os1 C15 157.2(3) . . ?
C10 Os1 Cl1 92.45(19) . . ?
C10 Os1 C14 66.8(3) . . ?
C10 Os1 C15 37.4(3) . . ?
C11 Os1 Cl1 120.5(2) . . ?
C11 Os1 C10 37.6(3) . . ?
C11 Os1 C12 38.0(3) . . ?
C11 Os1 C13 68.9(3) . . ?
C11 Os1 C14 79.0(3) . . ?
C11 Os1 C15 67.0(3) . . ?
C12 Os1 Cl1 158.5(2) . . ?
C12 Os1 C10 68.4(3) . . ?
C12 Os1 C13 38.3(3) . . ?
C12 Os1 C14 67.2(3) . . ?
C12 Os1 C15 79.3(3) . . ?
C13 Os1 Cl1 151.91(19) . . ?
C13 Os1 C10 81.3(3) . . ?
C13 Os1 C14 37.5(3) . . ?
C13 Os1 C15 67.2(3) . . ?
C14 Os1 Cl1 115.14(19) . . ?
C15 Os1 Cl1 91.3(2) . . ?
C15 Os1 C14 36.0(3) . . ?
C8 S1 C9 90.6(4) . . ?
C7 N1 Os1 117.7(5) . . ?
C9 N1 Os1 130.0(5) . . ?
C9 N1 C7 112.0(6) . . ?
C2 C1 Os1 127.4(6) . . ?
C2 C1 C6 116.4(6) . . ?
C6 C1 Os1 116.1(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2 120.2 . . ?
F1 C3 C2 117.4(7) . . ?
C4 C3 F1 118.0(7) . . ?
C4 C3 C2 124.5(7) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.7(7) . . ?
C5 C4 H4 121.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 115.2(6) . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 C7 122.7(7) . . ?
N1 C7 C6 113.2(7) . . ?
C8 C7 N1 113.0(6) . . ?
C8 C7 C6 133.8(7) . . ?
S1 C8 H8 124.6 . . ?
C7 C8 S1 110.9(6) . . ?
C7 C8 H8 124.6 . . ?
S1 C9 H9 123.2 . . ?
N1 C9 S1 113.5(5) . . ?
N1 C9 H9 123.2 . . ?
C11 C10 Os1 69.6(4) . . ?
C11 C10 C15 118.2(7) . . ?
C11 C10 C16 123.5(7) . . ?
C15 C10 Os1 72.8(4) . . ?
C15 C10 C16 118.2(6) . . ?
C16 C10 Os1 127.4(5) . . ?
Os1 C11 H11 129.1 . . ?
C10 C11 Os1 72.8(4) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(7) . . ?
C12 C11 Os1 71.2(4) . . ?
C12 C11 H11 119.3 . . ?
Os1 C12 H12 130.3 . . ?
C11 C12 Os1 70.7(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(7) . . ?
C13 C12 Os1 71.7(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 Os1 70.0(4) . . ?
C12 C13 C14 118.2(7) . . ?
C12 C13 C19 120.2(7) . . ?
C14 C13 Os1 74.1(4) . . ?
C14 C13 C19 121.7(7) . . ?
C19 C13 Os1 127.3(5) . . ?
Os1 C14 H14 134.1 . . ?
C13 C14 Os1 68.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 Os1 71.1(4) . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.8 . . ?
Os1 C15 H15 130.8 . . ?
C10 C15 Os1 69.8(4) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 Os1 72.9(4) . . ?
C14 C15 C10 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C10 C16 H16 107.4 . . ?
C10 C16 C17 114.5(6) . . ?
C10 C16 C18 109.1(6) . . ?
C17 C16 H16 107.4 . . ?
C18 C16 H16 107.4 . . ?
C18 C16 C17 110.7(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 N1 C7 C6 -2.9(8) . . . . ?
Os1 N1 C7 C8 175.0(5) . . . . ?
Os1 N1 C9 S1 -174.6(3) . . . . ?
Os1 C1 C2 C3 177.6(5) . . . . ?
Os1 C1 C6 C5 -178.9(5) . . . . ?
Os1 C1 C6 C7 0.9(8) . . . . ?
Os1 C10 C11 C12 54.3(6) . . . . ?
Os1 C10 C15 C14 -53.7(7) . . . . ?
Os1 C10 C16 C17 71.8(8) . . . . ?
Os1 C10 C16 C18 -163.5(5) . . . . ?
Os1 C11 C12 C13 53.9(6) . . . . ?
Os1 C12 C13 C14 58.3(6) . . . . ?
Os1 C12 C13 C19 -122.3(6) . . . . ?
Os1 C13 C14 C15 50.5(6) . . . . ?
Os1 C14 C15 C10 52.3(6) . . . . ?
F1 C3 C4 C5 -178.4(6) . . . . ?
N1 C7 C8 S1 0.3(8) . . . . ?
C1 C2 C3 F1 178.8(7) . . . . ?
C1 C2 C3 C4 -0.7(12) . . . . ?
C1 C6 C7 N1 1.3(9) . . . . ?
C1 C6 C7 C8 -176.0(8) . . . . ?
C2 C1 C6 C5 -1.9(10) . . . . ?
C2 C1 C6 C7 177.8(6) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 C6 -1.8(11) . . . . ?
C4 C5 C6 C1 2.4(11) . . . . ?
C4 C5 C6 C7 -177.4(7) . . . . ?
C5 C6 C7 N1 -179.0(6) . . . . ?
C5 C6 C7 C8 3.8(13) . . . . ?
C6 C1 C2 C3 1.1(10) . . . . ?
C6 C7 C8 S1 177.6(7) . . . . ?
C7 N1 C9 S1 -0.6(8) . . . . ?
C8 S1 C9 N1 0.7(6) . . . . ?
C9 S1 C8 C7 -0.5(6) . . . . ?
C9 N1 C7 C6 -177.7(6) . . . . ?
C9 N1 C7 C8 0.2(9) . . . . ?
C10 C11 C12 Os1 -55.0(6) . . . . ?
C10 C11 C12 C13 -1.1(11) . . . . ?
C11 C10 C15 Os1 54.6(6) . . . . ?
C11 C10 C15 C14 0.9(11) . . . . ?
C11 C10 C16 C17 -17.1(10) . . . . ?
C11 C10 C16 C18 107.6(8) . . . . ?
C11 C12 C13 Os1 -53.5(6) . . . . ?
C11 C12 C13 C14 4.8(10) . . . . ?
C11 C12 C13 C19 -175.8(6) . . . . ?
C12 C13 C14 Os1 -56.2(6) . . . . ?
C12 C13 C14 C15 -5.7(10) . . . . ?
C13 C14 C15 Os1 -49.4(6) . . . . ?
C13 C14 C15 C10 2.9(11) . . . . ?
C15 C10 C11 Os1 -56.1(6) . . . . ?
C15 C10 C11 C12 -1.8(10) . . . . ?
C15 C10 C16 C17 161.1(7) . . . . ?
C15 C10 C16 C18 -74.2(8) . . . . ?
C16 C10 C11 Os1 122.0(6) . . . . ?
C16 C10 C11 C12 176.4(7) . . . . ?
C16 C10 C15 Os1 -123.7(6) . . . . ?
C16 C10 C15 C14 -177.4(7) . . . . ?
C19 C13 C14 Os1 124.4(7) . . . . ?
C19 C13 C14 C15 174.9(7) . . . . ?

####################################################################### 
# 
# 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_page085
_database_code_depnum_ccdc_archive 'CCDC 2296753'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-26 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl N O Ru S'
_chemical_formula_sum            'C20 H22 Cl N O Ru S'
_chemical_formula_weight         460.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.523(2)
_cell_length_b                   9.328(2)
_cell_length_c                   14.748(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.171(11)
_cell_angle_gamma                90
_cell_volume                     1908.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13895
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      1.73
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.738
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.7254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.729
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 2472 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2281
_reflns_number_total             3492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.849
_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)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.42598(2) 0.62496(4) 0.21622(2) 0.01088(10) Uani 1 1 d . . . . .
Cl1 Cl 0.34177(6) 0.42463(11) 0.25826(7) 0.0190(3) Uani 1 1 d . . . . .
S1 S 0.43260(7) 0.82090(12) 0.50297(7) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.74808(17) 0.2754(3) 0.28699(19) 0.0198(7) Uani 1 1 d . . . . .
N1 N 0.4418(2) 0.7004(3) 0.3524(2) 0.0136(8) Uani 1 1 d . . . . .
C1 C 0.5513(2) 0.5232(4) 0.2934(3) 0.0126(10) Uani 1 1 d . . . . .
C2 C 0.6057(2) 0.4286(4) 0.2575(3) 0.0144(10) Uani 1 1 d . . . . .
H2 H 0.585073 0.404054 0.192040 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6907(2) 0.3691(4) 0.3168(3) 0.0139(9) Uani 1 1 d . . . . .
C4 C 0.7215(3) 0.4031(4) 0.4129(3) 0.0150(10) Uani 1 1 d . . . . .
H4 H 0.779442 0.362902 0.452832 0.018 Uiso 1 1 calc R U . . .
C5 C 0.6681(2) 0.4948(4) 0.4497(3) 0.0147(10) Uani 1 1 d . . . . .
H5 H 0.688665 0.516943 0.515491 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5833(3) 0.5562(4) 0.3911(3) 0.0124(9) Uani 1 1 d . . . . .
C7 C 0.5223(2) 0.6535(4) 0.4245(3) 0.0106(9) Uani 1 1 d . . . . .
C8 C 0.5278(3) 0.7095(4) 0.5097(3) 0.0166(10) Uani 1 1 d . . . . .
H8 H 0.577991 0.689753 0.566349 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3885(3) 0.7891(5) 0.3851(3) 0.0174(10) Uani 1 1 d . . . . .
H9 H 0.330786 0.831106 0.346168 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4356(3) 0.8397(4) 0.1621(2) 0.0122(10) Uani 1 1 d . . . . .
C11 C 0.4981(3) 0.7485(4) 0.1338(3) 0.0119(9) Uani 1 1 d . . . . .
H11 H 0.564333 0.772611 0.147393 0.014 Uiso 1 1 calc R U . . .
C12 C 0.4623(3) 0.6189(4) 0.0842(2) 0.0137(9) Uani 1 1 d . . . . .
H12 H 0.505398 0.557242 0.065376 0.016 Uiso 1 1 calc R U . . .
C13 C 0.3651(3) 0.5811(4) 0.0630(2) 0.0152(10) Uani 1 1 d . . . . .
C14 C 0.3010(3) 0.6780(4) 0.0875(2) 0.0151(10) Uani 1 1 d . . . . .
H14 H 0.234284 0.655447 0.071427 0.018 Uiso 1 1 calc R U . . .
C15 C 0.3344(3) 0.8055(4) 0.1347(3) 0.0144(10) Uani 1 1 d . . . . .
H15 H 0.290180 0.870356 0.148956 0.017 Uiso 1 1 calc R U . . .
C16 C 0.4676(3) 0.9777(4) 0.2150(3) 0.0191(10) Uani 1 1 d . . . . .
H16 H 0.428440 0.990383 0.259960 0.023 Uiso 1 1 calc R U . . .
C17 C 0.5736(3) 0.9783(4) 0.2743(3) 0.0210(10) Uani 1 1 d . . . . .
H17A H 0.614376 0.964651 0.232510 0.031 Uiso 1 1 calc R U . . .
H17B H 0.585222 0.900372 0.320829 0.031 Uiso 1 1 calc R U . . .
H17C H 0.589223 1.070262 0.307371 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4441(3) 1.1034(4) 0.1456(3) 0.0281(12) Uani 1 1 d . . . . .
H18A H 0.482998 1.096265 0.101623 0.042 Uiso 1 1 calc R U . . .
H18B H 0.458657 1.193677 0.180883 0.042 Uiso 1 1 calc R U . . .
H18C H 0.375557 1.100738 0.109749 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3292(3) 0.4378(4) 0.0185(3) 0.0186(10) Uani 1 1 d . . . . .
H19A H 0.384285 0.375473 0.021187 0.028 Uiso 1 1 calc R U . . .
H19B H 0.291229 0.452070 -0.047850 0.028 Uiso 1 1 calc R U . . .
H19C H 0.288788 0.392902 0.053267 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7238(3) 0.2461(4) 0.1879(3) 0.0211(11) Uani 1 1 d . . . . .
H20A H 0.724363 0.335587 0.153271 0.032 Uiso 1 1 calc R U . . .
H20B H 0.659340 0.203261 0.166418 0.032 Uiso 1 1 calc R U . . .
H20C H 0.770891 0.179258 0.175826 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4124(11) . ?
Ru1 N1 2.076(3) . ?
Ru1 C1 2.070(3) . ?
Ru1 C10 2.176(4) . ?
Ru1 C11 2.158(4) . ?
Ru1 C12 2.163(4) . ?
Ru1 C13 2.208(4) . ?
Ru1 C14 2.260(3) . ?
Ru1 C15 2.260(4) . ?
S1 C8 1.709(4) . ?
S1 C9 1.692(4) . ?
O1 C3 1.367(4) . ?
O1 C20 1.425(4) . ?
N1 C7 1.397(4) . ?
N1 C9 1.318(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.412(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(5) . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(5) . ?
C6 C7 1.452(5) . ?
C7 C8 1.342(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.395(5) . ?
C10 C15 1.440(5) . ?
C10 C16 1.506(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.429(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(5) . ?
C13 C14 1.419(5) . ?
C13 C19 1.513(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(5) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(5) . ?
C16 C18 1.527(5) . ?
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 . ?

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
N1 Ru1 Cl1 86.22(9) . . ?
N1 Ru1 C10 92.40(13) . . ?
N1 Ru1 C11 115.49(13) . . ?
N1 Ru1 C12 153.23(13) . . ?
N1 Ru1 C13 161.73(13) . . ?
N1 Ru1 C14 124.79(13) . . ?
N1 Ru1 C15 98.15(13) . . ?
C1 Ru1 Cl1 86.20(11) . . ?
C1 Ru1 N1 78.17(14) . . ?
C1 Ru1 C10 118.86(14) . . ?
C1 Ru1 C11 93.48(14) . . ?
C1 Ru1 C12 94.27(15) . . ?
C1 Ru1 C13 119.93(15) . . ?
C1 Ru1 C14 156.90(15) . . ?
C1 Ru1 C15 156.64(14) . . ?
C10 Ru1 Cl1 154.10(10) . . ?
C10 Ru1 C13 81.07(14) . . ?
C10 Ru1 C14 67.23(14) . . ?
C10 Ru1 C15 37.83(13) . . ?
C11 Ru1 Cl1 157.80(10) . . ?
C11 Ru1 C10 37.54(13) . . ?
C11 Ru1 C12 38.63(13) . . ?
C11 Ru1 C13 68.68(14) . . ?
C11 Ru1 C14 79.21(14) . . ?
C11 Ru1 C15 67.00(14) . . ?
C12 Ru1 Cl1 119.20(11) . . ?
C12 Ru1 C10 68.58(14) . . ?
C12 Ru1 C13 37.27(13) . . ?
C12 Ru1 C14 66.33(14) . . ?
C12 Ru1 C15 78.60(14) . . ?
C13 Ru1 Cl1 92.25(11) . . ?
C13 Ru1 C14 37.02(13) . . ?
C13 Ru1 C15 66.35(14) . . ?
C14 Ru1 Cl1 92.46(10) . . ?
C15 Ru1 Cl1 116.78(10) . . ?
C15 Ru1 C14 35.85(13) . . ?
C9 S1 C8 90.4(2) . . ?
C3 O1 C20 117.6(3) . . ?
C7 N1 Ru1 117.3(3) . . ?
C9 N1 Ru1 131.1(2) . . ?
C9 N1 C7 111.6(3) . . ?
C2 C1 Ru1 126.0(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 Ru1 115.6(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
O1 C3 C2 124.1(3) . . ?
O1 C3 C4 115.5(3) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 115.6(3) . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C7 124.1(4) . . ?
N1 C7 C6 113.3(3) . . ?
C8 C7 N1 113.4(4) . . ?
C8 C7 C6 133.4(3) . . ?
S1 C8 H8 124.5 . . ?
C7 C8 S1 111.0(3) . . ?
C7 C8 H8 124.5 . . ?
S1 C9 H9 123.2 . . ?
N1 C9 S1 113.7(3) . . ?
N1 C9 H9 123.2 . . ?
C11 C10 Ru1 70.5(2) . . ?
C11 C10 C15 118.8(4) . . ?
C11 C10 C16 123.2(3) . . ?
C15 C10 Ru1 74.2(2) . . ?
C15 C10 C16 118.0(3) . . ?
C16 C10 Ru1 129.8(3) . . ?
Ru1 C11 H11 129.6 . . ?
C10 C11 Ru1 71.9(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 Ru1 70.9(2) . . ?
C12 C11 H11 120.0 . . ?
Ru1 C12 H12 129.5 . . ?
C11 C12 Ru1 70.5(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 Ru1 73.1(2) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 Ru1 69.6(2) . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C19 121.1(4) . . ?
C14 C13 Ru1 73.5(2) . . ?
C14 C13 C19 120.3(3) . . ?
C19 C13 Ru1 126.2(3) . . ?
Ru1 C14 H14 131.9 . . ?
C13 C14 Ru1 69.48(19) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 Ru1 72.0(2) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
Ru1 C15 H15 133.4 . . ?
C10 C15 Ru1 67.9(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 Ru1 72.1(2) . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C10 C16 H16 107.2 . . ?
C10 C16 C17 113.8(3) . . ?
C10 C16 C18 109.5(3) . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C18 C16 C17 111.6(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C7 C6 -0.2(4) . . . . ?
Ru1 N1 C7 C8 178.9(3) . . . . ?
Ru1 N1 C9 S1 -178.95(19) . . . . ?
Ru1 C1 C2 C3 178.5(3) . . . . ?
Ru1 C1 C6 C5 -179.1(3) . . . . ?
Ru1 C1 C6 C7 1.8(4) . . . . ?
Ru1 C10 C11 C12 54.2(3) . . . . ?
Ru1 C10 C15 C14 -51.5(3) . . . . ?
Ru1 C10 C16 C17 64.5(5) . . . . ?
Ru1 C10 C16 C18 -169.7(3) . . . . ?
Ru1 C11 C12 C13 54.9(3) . . . . ?
Ru1 C12 C13 C14 56.8(3) . . . . ?
Ru1 C12 C13 C19 -120.8(3) . . . . ?
Ru1 C13 C14 C15 52.6(3) . . . . ?
Ru1 C14 C15 C10 49.7(3) . . . . ?
O1 C3 C4 C5 -179.2(3) . . . . ?
N1 C7 C8 S1 0.5(4) . . . . ?
C1 C2 C3 O1 179.9(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C6 C7 N1 -1.1(5) . . . . ?
C1 C6 C7 C8 -179.9(4) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C7 179.6(4) . . . . ?
C5 C6 C7 N1 179.9(3) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C6 C7 C8 S1 179.3(4) . . . . ?
C7 N1 C9 S1 0.4(4) . . . . ?
C8 S1 C9 N1 -0.1(3) . . . . ?
C9 S1 C8 C7 -0.2(3) . . . . ?
C9 N1 C7 C6 -179.6(3) . . . . ?
C9 N1 C7 C8 -0.6(5) . . . . ?
C10 C11 C12 Ru1 -54.7(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C10 C15 Ru1 56.6(3) . . . . ?
C11 C10 C15 C14 5.1(5) . . . . ?
C11 C10 C16 C17 -27.0(5) . . . . ?
C11 C10 C16 C18 98.8(4) . . . . ?
C11 C12 C13 Ru1 -53.7(3) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C11 C12 C13 C19 -174.5(3) . . . . ?
C12 C13 C14 Ru1 -54.9(3) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
C13 C14 C15 Ru1 -51.4(3) . . . . ?
C13 C14 C15 C10 -1.8(6) . . . . ?
C15 C10 C11 Ru1 -58.5(3) . . . . ?
C15 C10 C11 C12 -4.3(5) . . . . ?
C15 C10 C16 C17 156.9(3) . . . . ?
C15 C10 C16 C18 -77.3(4) . . . . ?
C16 C10 C11 Ru1 125.4(3) . . . . ?
C16 C10 C11 C12 179.6(3) . . . . ?
C16 C10 C15 Ru1 -127.1(3) . . . . ?
C16 C10 C15 C14 -178.6(3) . . . . ?
C19 C13 C14 Ru1 122.7(3) . . . . ?
C19 C13 C14 C15 175.3(3) . . . . ?
C20 O1 C3 C2 5.4(5) . . . . ?
C20 O1 C3 C4 -175.1(3) . . . . ?

####################################################################### 
# 
# 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_page052
_database_code_depnum_ccdc_archive 'CCDC 2296750'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 Cl N Ru S'
_chemical_formula_sum            'C19 H20 Cl N Ru S'
_chemical_formula_weight         430.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   7.9520(17)
_cell_length_b                   12.1531(12)
_cell_length_c                   18.037(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.698(15)
_cell_angle_gamma                90
_cell_volume                     1718.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8068
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8266
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      '2282 frames, detector distance = 50 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2279
_reflns_number_total             3149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1284
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.11531(6) 0.97159(3) 0.35020(2) 0.01437(17) Uani 1 1 d . . . . .
Cl1 Cl -0.17906(18) 1.00822(10) 0.36093(7) 0.0188(3) Uani 1 1 d . . . . .
S1 S -0.0532(2) 0.61580(12) 0.37889(9) 0.0318(4) Uani 1 1 d . . . . .
N1 N 0.0426(6) 0.8085(4) 0.3508(2) 0.0201(11) Uani 1 1 d . . . . .
C1 C 0.0230(7) 0.9425(4) 0.2378(3) 0.0178(12) Uani 1 1 d . . . . .
C2 C 0.0159(7) 1.0179(4) 0.1786(3) 0.0229(13) Uani 1 1 d . . . . .
H2 H 0.060558 1.089798 0.188916 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0551(9) 0.9900(5) 0.1049(3) 0.0314(16) Uani 1 1 d . . . . .
H3 H -0.054223 1.041200 0.065170 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1234(7) 0.8920(5) 0.0912(3) 0.0217(13) Uani 1 1 d . . . . .
H4 H -0.179467 0.876418 0.041554 0.026 Uiso 1 1 calc R U . . .
C5 C -0.1182(7) 0.8097(5) 0.1452(3) 0.0226(13) Uani 1 1 d . . . . .
H5 H -0.161244 0.737992 0.132535 0.027 Uiso 1 1 calc R U . . .
C6 C -0.0464(7) 0.8380(4) 0.2191(3) 0.0186(12) Uani 1 1 d . . . . .
C7 C -0.0392(7) 0.7641(4) 0.2824(3) 0.0184(12) Uani 1 1 d . . . . .
C8 C -0.0968(7) 0.6591(4) 0.2888(3) 0.0228(14) Uani 1 1 d . . . . .
H8 H -0.153697 0.616394 0.248020 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0446(8) 0.7394(4) 0.4066(3) 0.0253(14) Uani 1 1 d . . . . .
H9 H 0.094512 0.755612 0.457069 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1952(7) 1.1394(4) 0.3891(3) 0.0138(12) Uani 1 1 d . . . . .
C11 C 0.2841(7) 1.1076(4) 0.3312(3) 0.0188(13) Uani 1 1 d . . . . .
H11 H 0.283409 1.154514 0.288997 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3754(7) 1.0055(4) 0.3349(3) 0.0153(12) Uani 1 1 d . . . . .
H12 H 0.433012 0.985185 0.294932 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3807(7) 0.9343(4) 0.3978(3) 0.0166(12) Uani 1 1 d . . . . .
C14 C 0.3032(7) 0.9715(4) 0.4591(3) 0.0195(13) Uani 1 1 d . . . . .
H14 H 0.315476 0.928937 0.503839 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2095(7) 1.0697(4) 0.4547(3) 0.0156(12) Uani 1 1 d . . . . .
H15 H 0.154596 1.090682 0.495413 0.019 Uiso 1 1 calc R U . . .
C16 C 0.0875(8) 1.2411(4) 0.3865(3) 0.0192(13) Uani 1 1 d . . . . .
H16 H -0.018470 1.221653 0.406638 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1830(8) 1.3292(4) 0.4382(3) 0.0246(14) Uani 1 1 d . . . . .
H17A H 0.222007 1.297765 0.488124 0.037 Uiso 1 1 calc R U . . .
H17B H 0.106464 1.391260 0.442362 0.037 Uiso 1 1 calc R U . . .
H17C H 0.281699 1.354970 0.416969 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0339(7) 1.2882(4) 0.3080(3) 0.0250(14) Uani 1 1 d . . . . .
H18A H 0.135220 1.312713 0.288320 0.037 Uiso 1 1 calc R U . . .
H18B H -0.042676 1.350899 0.310229 0.037 Uiso 1 1 calc R U . . .
H18C H -0.025440 1.231488 0.274869 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4703(7) 0.8274(4) 0.4012(3) 0.0238(14) Uani 1 1 d . . . . .
H19A H 0.439572 0.783259 0.442413 0.036 Uiso 1 1 calc R U . . .
H19B H 0.593778 0.839965 0.410030 0.036 Uiso 1 1 calc R U . . .
H19C H 0.436904 0.788213 0.353561 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4223(16) . ?
Ru1 N1 2.065(4) . ?
Ru1 C1 2.066(5) . ?
Ru1 C10 2.215(5) . ?
Ru1 C11 2.192(5) . ?
Ru1 C12 2.171(5) . ?
Ru1 C13 2.188(5) . ?
Ru1 C14 2.259(5) . ?
Ru1 C15 2.250(5) . ?
S1 C8 1.688(6) . ?
S1 C9 1.727(6) . ?
N1 C7 1.403(6) . ?
N1 C9 1.309(7) . ?
C1 C2 1.401(7) . ?
C1 C6 1.403(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.315(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C6 C7 1.446(7) . ?
C7 C8 1.366(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.411(7) . ?
C10 C15 1.444(7) . ?
C10 C16 1.500(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.433(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.422(7) . ?
C13 C14 1.427(7) . ?
C13 C19 1.477(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(7) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.534(7) . ?
C16 C18 1.521(7) . ?
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 . ?

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
N1 Ru1 Cl1 84.30(13) . . ?
N1 Ru1 C1 77.75(19) . . ?
N1 Ru1 C10 161.37(17) . . ?
N1 Ru1 C11 154.7(2) . . ?
N1 Ru1 C12 117.15(18) . . ?
N1 Ru1 C13 92.93(19) . . ?
N1 Ru1 C14 98.03(18) . . ?
N1 Ru1 C15 123.92(18) . . ?
C1 Ru1 Cl1 85.49(16) . . ?
C1 Ru1 C10 120.26(19) . . ?
C1 Ru1 C11 95.8(2) . . ?
C1 Ru1 C12 95.5(2) . . ?
C1 Ru1 C13 120.6(2) . . ?
C1 Ru1 C14 157.9(2) . . ?
C1 Ru1 C15 157.8(2) . . ?
C10 Ru1 Cl1 92.01(15) . . ?
C10 Ru1 C14 67.18(18) . . ?
C10 Ru1 C15 37.73(17) . . ?
C11 Ru1 Cl1 119.96(15) . . ?
C11 Ru1 C10 37.34(19) . . ?
C11 Ru1 C14 78.67(19) . . ?
C11 Ru1 C15 66.76(19) . . ?
C12 Ru1 Cl1 158.30(13) . . ?
C12 Ru1 C10 68.71(19) . . ?
C12 Ru1 C11 38.34(18) . . ?
C12 Ru1 C13 38.07(19) . . ?
C12 Ru1 C14 66.8(2) . . ?
C12 Ru1 C15 79.4(2) . . ?
C13 Ru1 Cl1 152.62(15) . . ?
C13 Ru1 C10 81.97(19) . . ?
C13 Ru1 C11 69.0(2) . . ?
C13 Ru1 C14 37.39(19) . . ?
C13 Ru1 C15 67.55(19) . . ?
C14 Ru1 Cl1 115.93(15) . . ?
C15 Ru1 Cl1 91.45(15) . . ?
C15 Ru1 C14 36.24(18) . . ?
C8 S1 C9 91.0(3) . . ?
C7 N1 Ru1 117.0(3) . . ?
C9 N1 Ru1 130.8(4) . . ?
C9 N1 C7 111.9(5) . . ?
C2 C1 Ru1 126.7(4) . . ?
C2 C1 C6 116.4(5) . . ?
C6 C1 Ru1 116.8(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.9(5) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(5) . . ?
C6 C5 H5 121.7 . . ?
C1 C6 C7 114.3(5) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 C7 123.7(5) . . ?
N1 C7 C6 113.9(4) . . ?
C8 C7 N1 113.5(5) . . ?
C8 C7 C6 132.6(5) . . ?
S1 C8 H8 124.6 . . ?
C7 C8 S1 110.8(4) . . ?
C7 C8 H8 124.6 . . ?
S1 C9 H9 123.5 . . ?
N1 C9 S1 112.9(4) . . ?
N1 C9 H9 123.5 . . ?
C11 C10 Ru1 70.5(3) . . ?
C11 C10 C15 117.8(5) . . ?
C11 C10 C16 123.9(5) . . ?
C15 C10 Ru1 72.5(3) . . ?
C15 C10 C16 118.3(5) . . ?
C16 C10 Ru1 128.1(4) . . ?
Ru1 C11 H11 131.1 . . ?
C10 C11 Ru1 72.2(3) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(5) . . ?
C12 C11 Ru1 70.0(3) . . ?
C12 C11 H11 119.5 . . ?
Ru1 C12 H12 129.7 . . ?
C11 C12 Ru1 71.6(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 Ru1 71.6(3) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Ru1 70.3(3) . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 C19 121.2(5) . . ?
C14 C13 Ru1 74.0(3) . . ?
C14 C13 C19 121.0(5) . . ?
C19 C13 Ru1 128.7(4) . . ?
Ru1 C14 H14 134.2 . . ?
C13 C14 Ru1 68.6(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 Ru1 71.5(3) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
Ru1 C15 H15 131.2 . . ?
C10 C15 Ru1 69.8(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 Ru1 72.2(3) . . ?
C14 C15 C10 120.9(5) . . ?
C14 C15 H15 119.6 . . ?
C10 C16 H16 107.8 . . ?
C10 C16 C17 109.5(5) . . ?
C10 C16 C18 114.1(4) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C18 C16 C17 109.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C7 C6 5.4(6) . . . . ?
Ru1 N1 C7 C8 -174.5(4) . . . . ?
Ru1 N1 C9 S1 172.9(3) . . . . ?
Ru1 C1 C2 C3 -177.7(4) . . . . ?
Ru1 C1 C6 C5 177.8(4) . . . . ?
Ru1 C1 C6 C7 -1.3(6) . . . . ?
Ru1 C10 C11 C12 -52.3(4) . . . . ?
Ru1 C10 C15 C14 53.3(4) . . . . ?
Ru1 C10 C16 C17 164.7(4) . . . . ?
Ru1 C10 C16 C18 -72.1(6) . . . . ?
Ru1 C11 C12 C13 -54.2(4) . . . . ?
Ru1 C12 C13 C14 -58.7(4) . . . . ?
Ru1 C12 C13 C19 124.0(5) . . . . ?
Ru1 C13 C14 C15 -50.3(5) . . . . ?
Ru1 C14 C15 C10 -52.2(4) . . . . ?
N1 C7 C8 S1 0.8(6) . . . . ?
C1 C2 C3 C4 2.8(9) . . . . ?
C1 C6 C7 N1 -2.6(7) . . . . ?
C1 C6 C7 C8 177.3(6) . . . . ?
C2 C1 C6 C5 0.4(8) . . . . ?
C2 C1 C6 C7 -178.7(5) . . . . ?
C2 C3 C4 C5 -5.1(10) . . . . ?
C3 C4 C5 C6 4.8(9) . . . . ?
C4 C5 C6 C1 -2.3(8) . . . . ?
C4 C5 C6 C7 176.7(5) . . . . ?
C5 C6 C7 N1 178.3(5) . . . . ?
C5 C6 C7 C8 -1.8(10) . . . . ?
C6 C1 C2 C3 -0.5(9) . . . . ?
C6 C7 C8 S1 -179.0(5) . . . . ?
C7 N1 C9 S1 0.1(6) . . . . ?
C8 S1 C9 N1 0.3(5) . . . . ?
C9 S1 C8 C7 -0.7(5) . . . . ?
C9 N1 C7 C6 179.3(5) . . . . ?
C9 N1 C7 C8 -0.6(7) . . . . ?
C10 C11 C12 Ru1 53.3(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C11 C10 C15 Ru1 -55.7(4) . . . . ?
C11 C10 C15 C14 -2.5(7) . . . . ?
C11 C10 C16 C17 -104.5(6) . . . . ?
C11 C10 C16 C18 18.7(7) . . . . ?
C11 C12 C13 Ru1 54.2(4) . . . . ?
C11 C12 C13 C14 -4.6(8) . . . . ?
C11 C12 C13 C19 178.2(5) . . . . ?
C12 C13 C14 Ru1 56.9(4) . . . . ?
C12 C13 C14 C15 6.5(8) . . . . ?
C13 C14 C15 Ru1 49.1(5) . . . . ?
C13 C14 C15 C10 -3.1(8) . . . . ?
C15 C10 C11 Ru1 56.7(4) . . . . ?
C15 C10 C11 C12 4.4(7) . . . . ?
C15 C10 C16 C17 75.4(6) . . . . ?
C15 C10 C16 C18 -161.4(5) . . . . ?
C16 C10 C11 Ru1 -123.4(5) . . . . ?
C16 C10 C11 C12 -175.7(5) . . . . ?
C16 C10 C15 Ru1 124.4(5) . . . . ?
C16 C10 C15 C14 177.6(5) . . . . ?
C19 C13 C14 Ru1 -125.9(5) . . . . ?
C19 C13 C14 C15 -176.2(5) . . . . ?

####################################################################### 
# 
# 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_emto017
_database_code_depnum_ccdc_archive 'CCDC 2296749'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 Cl N Os S'
_chemical_formula_sum            'C19 H20 Cl N Os S'
_chemical_formula_weight         520.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   7.9442(3)
_cell_length_b                   12.0992(4)
_cell_length_c                   18.0987(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.821(3)
_cell_angle_gamma                90
_cell_volume                     1714.13(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49632
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   0.577
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    7.715
_exptl_absorpt_correction_T_max  0.2146
_exptl_absorpt_correction_T_min  0.1129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.655
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
 3175 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3358
_reflns_number_total             4268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.522
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.038
_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)+(0.0310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0569
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.61816(2) 0.52785(2) 0.35002(2) 0.00825(5) Uani 1 1 d . . . . .
Cl1 Cl 0.32322(11) 0.49355(8) 0.36122(5) 0.0130(2) Uani 1 1 d . . . . .
S1 S 0.44397(14) 0.88340(9) 0.37819(6) 0.0247(3) Uani 1 1 d . . . . .
N1 N 0.5397(4) 0.6918(3) 0.34970(17) 0.0116(7) Uani 1 1 d . . . . .
C1 C 0.5241(4) 0.5555(3) 0.2371(2) 0.0113(8) Uani 1 1 d . . . . .
C2 C 0.5173(5) 0.4809(3) 0.1781(2) 0.0180(9) Uani 1 1 d . . . . .
H2 H 0.563904 0.409005 0.187858 0.022 Uiso 1 1 calc R U . . .
C3 C 0.4437(6) 0.5091(4) 0.1049(2) 0.0228(10) Uani 1 1 d . . . . .
H3 H 0.441793 0.456824 0.065592 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3769(5) 0.6081(4) 0.0902(2) 0.0175(9) Uani 1 1 d . . . . .
H4 H 0.323435 0.624501 0.040386 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3815(4) 0.6893(4) 0.1448(2) 0.0180(9) Uani 1 1 d . . . . .
H5 H 0.337126 0.761176 0.132591 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4544(4) 0.6612(3) 0.2186(2) 0.0131(8) Uani 1 1 d . . . . .
C7 C 0.4596(4) 0.7360(3) 0.2816(2) 0.0107(8) Uani 1 1 d . . . . .
C8 C 0.4009(5) 0.8406(3) 0.2881(2) 0.0168(9) Uani 1 1 d . . . . .
H8 H 0.343693 0.883576 0.247533 0.020 Uiso 1 1 calc R U . . .
C9 C 0.5407(5) 0.7607(3) 0.4050(2) 0.0185(9) Uani 1 1 d . . . . .
H9 H 0.590369 0.744133 0.455306 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6969(5) 0.3608(3) 0.3897(2) 0.0109(8) Uani 1 1 d . . . . .
C11 C 0.7093(5) 0.4308(3) 0.4539(2) 0.0113(8) Uani 1 1 d . . . . .
H11 H 0.652599 0.409961 0.493974 0.014 Uiso 1 1 calc R U . . .
C12 C 0.8025(5) 0.5292(3) 0.4594(2) 0.0128(8) Uani 1 1 d . . . . .
H12 H 0.812653 0.572330 0.503785 0.015 Uiso 1 1 calc R U . . .
C13 C 0.8829(4) 0.5656(3) 0.3986(2) 0.0114(8) Uani 1 1 d . . . . .
C14 C 0.8784(5) 0.4942(3) 0.3358(2) 0.0106(8) Uani 1 1 d . . . . .
H14 H 0.936547 0.514680 0.296189 0.013 Uiso 1 1 calc R U . . .
C15 C 0.7869(4) 0.3917(3) 0.3318(2) 0.0103(8) Uani 1 1 d . . . . .
H15 H 0.786647 0.344190 0.290046 0.012 Uiso 1 1 calc R U . . .
C16 C 0.5878(5) 0.2580(3) 0.3869(2) 0.0125(8) Uani 1 1 d . . . . .
H16 H 0.481710 0.278062 0.406651 0.015 Uiso 1 1 calc R U . . .
C17 C 0.5332(5) 0.2122(3) 0.3076(2) 0.0199(9) Uani 1 1 d . . . . .
H17A H 0.477542 0.270650 0.274698 0.030 Uiso 1 1 calc R U . . .
H17B H 0.453183 0.150843 0.308829 0.030 Uiso 1 1 calc R U . . .
H17C H 0.634077 0.185620 0.288359 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6819(5) 0.1694(3) 0.4388(2) 0.0218(10) Uani 1 1 d . . . . .
H18A H 0.782747 0.144447 0.418932 0.033 Uiso 1 1 calc R U . . .
H18B H 0.605478 0.106498 0.441669 0.033 Uiso 1 1 calc R U . . .
H18C H 0.717631 0.200471 0.489041 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9716(5) 0.6744(3) 0.4010(2) 0.0161(9) Uani 1 1 d . . . . .
H19A H 0.951547 0.707538 0.350842 0.024 Uiso 1 1 calc R U . . .
H19B H 1.094529 0.663708 0.417544 0.024 Uiso 1 1 calc R U . . .
H19C H 0.927035 0.723572 0.436134 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 Cl1 2.4219(9) . ?
Os1 N1 2.079(3) . ?
Os1 C1 2.081(4) . ?
Os1 C10 2.200(4) . ?
Os1 C11 2.230(3) . ?
Os1 C12 2.253(4) . ?
Os1 C13 2.185(3) . ?
Os1 C14 2.165(4) . ?
Os1 C15 2.184(3) . ?
S1 C8 1.690(4) . ?
S1 C9 1.704(4) . ?
N1 C7 1.393(4) . ?
N1 C9 1.301(5) . ?
C1 C2 1.393(6) . ?
C1 C6 1.411(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.319(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(5) . ?
C6 C7 1.451(5) . ?
C7 C8 1.360(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.429(5) . ?
C10 C15 1.414(5) . ?
C10 C16 1.512(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.432(5) . ?
C13 C14 1.423(5) . ?
C13 C19 1.490(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.433(5) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.531(5) . ?
C16 C18 1.534(5) . ?
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 . ?

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
N1 Os1 Cl1 82.54(9) . . ?
N1 Os1 C1 77.67(13) . . ?
N1 Os1 C10 161.11(13) . . ?
N1 Os1 C11 123.95(13) . . ?
N1 Os1 C12 98.35(13) . . ?
N1 Os1 C13 93.96(13) . . ?
N1 Os1 C14 118.09(13) . . ?
N1 Os1 C15 155.59(13) . . ?
C1 Os1 Cl1 85.37(10) . . ?
C1 Os1 C10 120.19(14) . . ?
C1 Os1 C11 157.49(15) . . ?
C1 Os1 C12 158.91(14) . . ?
C1 Os1 C13 121.44(14) . . ?
C1 Os1 C14 95.96(15) . . ?
C1 Os1 C15 95.75(14) . . ?
C10 Os1 Cl1 92.33(10) . . ?
C10 Os1 C11 37.64(13) . . ?
C10 Os1 C12 67.29(13) . . ?
C11 Os1 Cl1 91.07(10) . . ?
C11 Os1 C12 36.29(13) . . ?
C12 Os1 Cl1 114.89(10) . . ?
C13 Os1 Cl1 151.72(10) . . ?
C13 Os1 C10 81.95(14) . . ?
C13 Os1 C11 67.60(14) . . ?
C13 Os1 C12 37.62(13) . . ?
C14 Os1 Cl1 159.19(10) . . ?
C14 Os1 C10 69.00(14) . . ?
C14 Os1 C11 79.75(14) . . ?
C14 Os1 C12 67.34(14) . . ?
C14 Os1 C13 38.19(14) . . ?
C14 Os1 C15 38.47(13) . . ?
C15 Os1 Cl1 120.72(10) . . ?
C15 Os1 C10 37.65(13) . . ?
C15 Os1 C11 67.10(14) . . ?
C15 Os1 C12 79.28(13) . . ?
C15 Os1 C13 69.20(14) . . ?
C8 S1 C9 90.8(2) . . ?
C7 N1 Os1 117.4(2) . . ?
C9 N1 Os1 130.3(3) . . ?
C9 N1 C7 112.1(3) . . ?
C2 C1 Os1 127.6(3) . . ?
C2 C1 C6 116.3(3) . . ?
C6 C1 Os1 116.1(3) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.5(4) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C7 114.9(3) . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 C7 123.3(4) . . ?
N1 C7 C6 113.8(3) . . ?
C8 C7 N1 113.1(3) . . ?
C8 C7 C6 133.1(3) . . ?
S1 C8 H8 124.7 . . ?
C7 C8 S1 110.6(3) . . ?
C7 C8 H8 124.7 . . ?
S1 C9 H9 123.3 . . ?
N1 C9 S1 113.3(3) . . ?
N1 C9 H9 123.3 . . ?
C11 C10 Os1 72.4(2) . . ?
C11 C10 C16 118.3(3) . . ?
C15 C10 Os1 70.6(2) . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C16 123.5(3) . . ?
C16 C10 Os1 128.0(2) . . ?
Os1 C11 H11 130.9 . . ?
C10 C11 Os1 70.0(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 Os1 72.7(2) . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
Os1 C12 H12 134.1 . . ?
C11 C12 Os1 71.0(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C13 C12 Os1 68.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 Os1 73.7(2) . . ?
C12 C13 C19 121.4(3) . . ?
C14 C13 Os1 70.1(2) . . ?
C14 C13 C12 118.2(3) . . ?
C14 C13 C19 120.4(3) . . ?
C19 C13 Os1 127.9(3) . . ?
Os1 C14 H14 129.6 . . ?
C13 C14 Os1 71.7(2) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 Os1 71.5(2) . . ?
C15 C14 H14 119.7 . . ?
Os1 C15 H15 131.2 . . ?
C10 C15 Os1 71.8(2) . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 Os1 70.1(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C16 H16 107.6 . . ?
C10 C16 C17 113.5(3) . . ?
C10 C16 C18 109.8(3) . . ?
C17 C16 H16 107.6 . . ?
C17 C16 C18 110.6(3) . . ?
C18 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 N1 C7 C6 -4.5(4) . . . . ?
Os1 N1 C7 C8 175.1(3) . . . . ?
Os1 N1 C9 S1 -173.96(18) . . . . ?
Os1 C1 C2 C3 177.2(3) . . . . ?
Os1 C1 C6 C5 -177.9(3) . . . . ?
Os1 C1 C6 C7 0.4(4) . . . . ?
Os1 C10 C11 C12 -53.5(3) . . . . ?
Os1 C10 C15 C14 52.4(3) . . . . ?
Os1 C10 C16 C17 70.9(4) . . . . ?
Os1 C10 C16 C18 -164.9(3) . . . . ?
Os1 C11 C12 C13 -49.4(3) . . . . ?
Os1 C12 C13 C14 -56.1(3) . . . . ?
Os1 C12 C13 C19 124.8(3) . . . . ?
Os1 C13 C14 C15 -54.2(3) . . . . ?
Os1 C14 C15 C10 -53.1(3) . . . . ?
N1 C7 C8 S1 -0.4(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C1 C6 C7 N1 2.6(5) . . . . ?
C1 C6 C7 C8 -176.8(4) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C3 C4 C5 C6 -2.8(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 C7 -176.7(3) . . . . ?
C5 C6 C7 N1 -179.2(3) . . . . ?
C5 C6 C7 C8 1.4(7) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C6 C7 C8 S1 179.1(3) . . . . ?
C7 N1 C9 S1 0.1(4) . . . . ?
C8 S1 C9 N1 -0.3(3) . . . . ?
C9 S1 C8 C7 0.4(3) . . . . ?
C9 N1 C7 C6 -179.4(3) . . . . ?
C9 N1 C7 C8 0.1(5) . . . . ?
C10 C11 C12 Os1 52.2(3) . . . . ?
C10 C11 C12 C13 2.9(5) . . . . ?
C11 C10 C15 Os1 -56.4(3) . . . . ?
C11 C10 C15 C14 -4.0(5) . . . . ?
C11 C10 C16 C17 159.9(3) . . . . ?
C11 C10 C16 C18 -75.8(4) . . . . ?
C11 C12 C13 Os1 50.4(3) . . . . ?
C11 C12 C13 C14 -5.6(5) . . . . ?
C11 C12 C13 C19 175.2(3) . . . . ?
C12 C13 C14 Os1 57.9(3) . . . . ?
C12 C13 C14 C15 3.6(5) . . . . ?
C13 C14 C15 Os1 54.3(3) . . . . ?
C13 C14 C15 C10 1.2(5) . . . . ?
C15 C10 C11 Os1 55.5(3) . . . . ?
C15 C10 C11 C12 2.0(5) . . . . ?
C15 C10 C16 C17 -19.7(5) . . . . ?
C15 C10 C16 C18 104.5(4) . . . . ?
C16 C10 C11 Os1 -124.2(3) . . . . ?
C16 C10 C11 C12 -177.6(3) . . . . ?
C16 C10 C15 Os1 123.3(3) . . . . ?
C16 C10 C15 C14 175.7(3) . . . . ?
C19 C13 C14 Os1 -123.0(3) . . . . ?
C19 C13 C14 C15 -177.2(3) . . . . ?

####################################################################### 
# 
# 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_page087
_database_code_depnum_ccdc_archive 'CCDC 2296747'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H19 Cl F N Ru S'
_chemical_formula_sum            'C19 H19 Cl F N Ru S'
_chemical_formula_weight         448.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   7.8645(8)
_cell_length_b                   12.1266(14)
_cell_length_c                   18.5026(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.203(8)
_cell_angle_gamma                90
_cell_volume                     1741.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34251
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.01
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48483
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      '5587 frames, detector distance = 50 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3373
_reflns_number_total             5302
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      0.896
_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)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.61245(2) 0.53297(2) 0.35217(2) 0.00869(5) Uani 1 1 d . . . . .
Cl1 Cl 0.31467(7) 0.49467(4) 0.36124(3) 0.01318(13) Uani 1 1 d . . . . .
S1 S 0.44130(9) 0.88995(5) 0.38040(3) 0.02258(15) Uani 1 1 d . . . . .
F1 F 0.44883(18) 0.44012(11) 0.06089(7) 0.0267(4) Uani 1 1 d . . . . .
N1 N 0.5370(2) 0.69700(14) 0.35260(9) 0.0105(4) Uani 1 1 d . . . . .
C1 C 0.5251(3) 0.56134(17) 0.24271(11) 0.0101(5) Uani 1 1 d . . . . .
C2 C 0.5196(3) 0.48624(18) 0.18512(11) 0.0142(5) Uani 1 1 d . . . . .
H2 H 0.563569 0.413727 0.194243 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4502(3) 0.5178(2) 0.11496(12) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.3850(3) 0.6173(2) 0.09782(11) 0.0156(5) Uani 1 1 d . . . . .
H4 H 0.336367 0.634154 0.048713 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3886(3) 0.69609(18) 0.15218(12) 0.0152(5) Uani 1 1 d . . . . .
H5 H 0.345895 0.768344 0.140728 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4562(3) 0.66736(18) 0.22433(11) 0.0116(5) Uani 1 1 d . . . . .
C7 C 0.4606(3) 0.74237(18) 0.28575(11) 0.0125(5) Uani 1 1 d . . . . .
C8 C 0.4028(3) 0.84689(18) 0.29173(11) 0.0147(5) Uani 1 1 d . . . . .
H8 H 0.348201 0.890139 0.251848 0.018 Uiso 1 1 calc R U . . .
C9 C 0.5358(3) 0.76668(19) 0.40679(12) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.583152 0.750029 0.456084 0.020 Uiso 1 1 calc R U . . .
C10 C 0.6930(3) 0.36491(18) 0.38976(11) 0.0113(5) Uani 1 1 d . . . . .
C11 C 0.7833(3) 0.39811(18) 0.33370(11) 0.0115(5) Uani 1 1 d . . . . .
H11 H 0.783004 0.351882 0.292231 0.014 Uiso 1 1 calc R U . . .
C12 C 0.8749(3) 0.49924(17) 0.33788(12) 0.0120(5) Uani 1 1 d . . . . .
H12 H 0.933600 0.520246 0.298972 0.014 Uiso 1 1 calc R U . . .
C13 C 0.8798(3) 0.56875(18) 0.39899(11) 0.0118(5) Uani 1 1 d . . . . .
C14 C 0.7993(3) 0.53205(19) 0.45857(11) 0.0127(5) Uani 1 1 d . . . . .
H14 H 0.809197 0.574724 0.502101 0.015 Uiso 1 1 calc R U . . .
C15 C 0.7064(3) 0.43396(17) 0.45307(11) 0.0111(5) Uani 1 1 d . . . . .
H15 H 0.650258 0.412181 0.492573 0.013 Uiso 1 1 calc R U . . .
C16 C 0.5840(3) 0.26223(18) 0.38619(11) 0.0123(5) Uani 1 1 d . . . . .
H16 H 0.475458 0.282235 0.404780 0.015 Uiso 1 1 calc R U . . .
C17 C 0.5322(3) 0.21540(18) 0.30947(11) 0.0180(5) Uani 1 1 d . . . . .
H17A H 0.471917 0.272186 0.277430 0.027 Uiso 1 1 calc R U . . .
H17B H 0.455797 0.151977 0.311379 0.027 Uiso 1 1 calc R U . . .
H17C H 0.635468 0.191896 0.290224 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6755(3) 0.17467(18) 0.43792(12) 0.0198(6) Uani 1 1 d . . . . .
H18A H 0.596912 0.112910 0.441444 0.030 Uiso 1 1 calc R U . . .
H18B H 0.710873 0.206946 0.486558 0.030 Uiso 1 1 calc R U . . .
H18C H 0.777418 0.148085 0.418879 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9708(3) 0.67782(18) 0.40256(11) 0.0169(5) Uani 1 1 d . . . . .
H19A H 0.962461 0.708497 0.353120 0.025 Uiso 1 1 calc R U . . .
H19B H 1.092283 0.667540 0.423536 0.025 Uiso 1 1 calc R U . . .
H19C H 0.917086 0.728664 0.433365 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4195(6) . ?
Ru1 N1 2.0760(18) . ?
Ru1 C1 2.061(2) . ?
Ru1 C10 2.213(2) . ?
Ru1 C11 2.178(2) . ?
Ru1 C12 2.162(2) . ?
Ru1 C13 2.186(2) . ?
Ru1 C14 2.2605(19) . ?
Ru1 C15 2.243(2) . ?
S1 C8 1.702(2) . ?
S1 C9 1.706(2) . ?
F1 C3 1.373(2) . ?
N1 C7 1.399(2) . ?
N1 C9 1.312(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.415(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C3 C4 1.329(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.452(3) . ?
C7 C8 1.357(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.407(3) . ?
C10 C15 1.430(3) . ?
C10 C16 1.507(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(3) . ?
C13 C14 1.427(3) . ?
C13 C19 1.500(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 1.0000 . ?
C16 C17 1.523(3) . ?
C16 C18 1.530(3) . ?
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 . ?

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
N1 Ru1 Cl1 84.46(5) . . ?
N1 Ru1 C10 161.58(7) . . ?
N1 Ru1 C11 154.66(8) . . ?
N1 Ru1 C12 117.44(7) . . ?
N1 Ru1 C13 93.76(7) . . ?
N1 Ru1 C14 98.50(7) . . ?
N1 Ru1 C15 124.47(7) . . ?
C1 Ru1 Cl1 85.75(6) . . ?
C1 Ru1 N1 78.07(7) . . ?
C1 Ru1 C10 119.75(8) . . ?
C1 Ru1 C11 95.06(8) . . ?
C1 Ru1 C12 94.95(8) . . ?
C1 Ru1 C13 120.32(8) . . ?
C1 Ru1 C14 157.64(8) . . ?
C1 Ru1 C15 157.06(8) . . ?
C10 Ru1 Cl1 91.89(6) . . ?
C10 Ru1 C14 66.94(8) . . ?
C10 Ru1 C15 37.43(7) . . ?
C11 Ru1 Cl1 119.67(6) . . ?
C11 Ru1 C10 37.36(7) . . ?
C11 Ru1 C13 68.45(8) . . ?
C11 Ru1 C14 78.55(8) . . ?
C11 Ru1 C15 66.37(8) . . ?
C12 Ru1 Cl1 157.81(6) . . ?
C12 Ru1 C10 68.49(8) . . ?
C12 Ru1 C11 38.14(7) . . ?
C12 Ru1 C13 37.73(8) . . ?
C12 Ru1 C14 66.74(8) . . ?
C12 Ru1 C15 78.84(8) . . ?
C13 Ru1 Cl1 153.01(6) . . ?
C13 Ru1 C10 81.34(8) . . ?
C13 Ru1 C14 37.40(7) . . ?
C13 Ru1 C15 66.94(8) . . ?
C14 Ru1 Cl1 116.12(6) . . ?
C15 Ru1 Cl1 91.91(6) . . ?
C15 Ru1 C14 35.98(7) . . ?
C8 S1 C9 90.54(11) . . ?
C7 N1 Ru1 117.14(13) . . ?
C9 N1 Ru1 131.05(15) . . ?
C9 N1 C7 111.58(19) . . ?
C2 C1 Ru1 127.26(16) . . ?
C2 C1 C6 116.42(19) . . ?
C6 C1 Ru1 116.26(15) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
F1 C3 C2 116.8(2) . . ?
C4 C3 F1 119.4(2) . . ?
C4 C3 C2 123.8(2) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 114.88(19) . . ?
C5 C6 C1 121.8(2) . . ?
C5 C6 C7 123.3(2) . . ?
N1 C7 C6 113.52(19) . . ?
C8 C7 N1 113.42(19) . . ?
C8 C7 C6 133.0(2) . . ?
S1 C8 H8 124.6 . . ?
C7 C8 S1 110.78(16) . . ?
C7 C8 H8 124.6 . . ?
S1 C9 H9 123.2 . . ?
N1 C9 S1 113.68(17) . . ?
N1 C9 H9 123.2 . . ?
C11 C10 Ru1 69.97(12) . . ?
C11 C10 C15 117.2(2) . . ?
C11 C10 C16 123.71(19) . . ?
C15 C10 Ru1 72.43(12) . . ?
C15 C10 C16 119.13(19) . . ?
C16 C10 Ru1 127.95(15) . . ?
Ru1 C11 H11 130.4 . . ?
C10 C11 Ru1 72.67(12) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 Ru1 70.30(12) . . ?
C12 C11 H11 119.4 . . ?
Ru1 C12 H12 129.1 . . ?
C11 C12 Ru1 71.56(12) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 Ru1 72.06(12) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Ru1 70.21(12) . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C19 121.0(2) . . ?
C14 C13 Ru1 74.15(12) . . ?
C14 C13 C19 120.5(2) . . ?
C19 C13 Ru1 127.91(15) . . ?
Ru1 C14 H14 133.6 . . ?
C13 C14 Ru1 68.45(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 Ru1 71.33(11) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
Ru1 C15 H15 131.1 . . ?
C10 C15 Ru1 70.14(11) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 Ru1 72.69(12) . . ?
C14 C15 C10 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C10 C16 H16 107.2 . . ?
C10 C16 C17 114.50(18) . . ?
C10 C16 C18 109.79(17) . . ?
C17 C16 H16 107.2 . . ?
C17 C16 C18 110.69(18) . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C7 C6 -3.8(2) . . . . ?
Ru1 N1 C7 C8 175.04(15) . . . . ?
Ru1 N1 C9 S1 -173.76(11) . . . . ?
Ru1 C1 C2 C3 177.34(16) . . . . ?
Ru1 C1 C6 C5 -178.34(17) . . . . ?
Ru1 C1 C6 C7 1.3(3) . . . . ?
Ru1 C10 C11 C12 52.92(18) . . . . ?
Ru1 C10 C15 C14 -53.22(19) . . . . ?
Ru1 C10 C16 C17 71.7(2) . . . . ?
Ru1 C10 C16 C18 -163.06(15) . . . . ?
Ru1 C11 C12 C13 54.85(18) . . . . ?
Ru1 C12 C13 C14 58.36(17) . . . . ?
Ru1 C12 C13 C19 -123.1(2) . . . . ?
Ru1 C13 C14 C15 51.12(18) . . . . ?
Ru1 C14 C15 C10 52.10(18) . . . . ?
F1 C3 C4 C5 -179.1(2) . . . . ?
N1 C7 C8 S1 -0.3(3) . . . . ?
C1 C2 C3 F1 179.97(19) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C6 C7 N1 1.6(3) . . . . ?
C1 C6 C7 C8 -177.0(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C1 C6 C7 178.72(19) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 -177.8(2) . . . . ?
C5 C6 C7 N1 -178.8(2) . . . . ?
C5 C6 C7 C8 2.7(4) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C7 C8 S1 178.2(2) . . . . ?
C7 N1 C9 S1 0.5(2) . . . . ?
C8 S1 C9 N1 -0.59(18) . . . . ?
C9 S1 C8 C7 0.51(18) . . . . ?
C9 N1 C7 C6 -178.91(18) . . . . ?
C9 N1 C7 C8 -0.1(3) . . . . ?
C10 C11 C12 Ru1 -53.99(18) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C10 C15 Ru1 55.52(16) . . . . ?
C11 C10 C15 C14 2.3(3) . . . . ?
C11 C10 C16 C17 -18.2(3) . . . . ?
C11 C10 C16 C18 107.0(2) . . . . ?
C11 C12 C13 Ru1 -54.62(18) . . . . ?
C11 C12 C13 C14 3.7(3) . . . . ?
C11 C12 C13 C19 -177.68(19) . . . . ?
C12 C13 C14 Ru1 -56.38(17) . . . . ?
C12 C13 C14 C15 -5.3(3) . . . . ?
C13 C14 C15 Ru1 -49.83(18) . . . . ?
C13 C14 C15 C10 2.3(3) . . . . ?
C15 C10 C11 Ru1 -56.76(17) . . . . ?
C15 C10 C11 C12 -3.8(3) . . . . ?
C15 C10 C16 C17 161.52(18) . . . . ?
C15 C10 C16 C18 -73.3(2) . . . . ?
C16 C10 C11 Ru1 122.9(2) . . . . ?
C16 C10 C11 C12 175.85(19) . . . . ?
C16 C10 C15 Ru1 -124.19(19) . . . . ?
C16 C10 C15 C14 -177.42(19) . . . . ?
C19 C13 C14 Ru1 125.0(2) . . . . ?
C19 C13 C14 C15 176.1(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_page086
_database_code_depnum_ccdc_archive 'CCDC 2296751'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl N Ru S'
_chemical_formula_sum            'C20 H22 Cl N Ru S'
_chemical_formula_weight         444.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ru Ru 0.0552 3.2960 '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'

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

_cell_length_a                   19.8894(2)
_cell_length_b                   12.58130(10)
_cell_length_c                   14.9003(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.4200(10)
_cell_angle_gamma                90
_cell_volume                     3705.19(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    177754
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.44
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.412
_shelx_estimated_absorpt_T_min   0.212
_exptl_absorpt_coefficient_mu    9.219
_exptl_absorpt_correction_T_max  0.0953
_exptl_absorpt_correction_T_min  0.0611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            81007
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.234
_diffrn_reflns_theta_min         4.165
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
 14164 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6569
_reflns_number_total             6764
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.069
_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)+(0.0462P)²+5.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H16A)=Sof(C17C)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18C)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H16B)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C16A(H16C), C16B(H16B), C16B(H16A)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C2B(H2B), C4B(H4B), C5B(H5B), C8B(H8B), C9B(H9B),
 C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B)
3.c Idealised Me refined as rotating group:
 C17A(H17G,H17H,H17I), C18A(H18G,H18H,H18I), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C19B(H19A,H19B,H19C), C20B(H20A,H20B,H20C), C17B(H17A,H17B,H17C),
 C18B(H18A,H18B,H18C), C17C(H17D,H17E,H17F), C18C(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.42426(2) 0.31481(2) 0.82120(2) 0.01477(7) Uani 1 1 d . . . . .
Cl1A Cl 0.41815(3) 0.14730(5) 0.74138(5) 0.02324(14) Uani 1 1 d . . . . .
S1A S 0.21140(3) 0.24563(6) 0.89770(5) 0.02807(16) Uani 1 1 d . . . . .
N1A N 0.32392(11) 0.28888(17) 0.84192(16) 0.0191(5) Uani 1 1 d . . . . .
C1A C 0.37396(13) 0.3774(2) 0.70468(19) 0.0187(5) Uani 1 1 d . . . . .
C2A C 0.40175(14) 0.4195(2) 0.63022(19) 0.0218(6) Uani 1 1 d . . . . .
H2A H 0.449555 0.419912 0.630767 0.026 Uiso 1 1 calc R U . . .
C3A C 0.36193(16) 0.4612(2) 0.5547(2) 0.0259(6) Uani 1 1 d . . . . .
C4A C 0.29144(16) 0.4598(2) 0.5531(2) 0.0307(7) Uani 1 1 d . . . . .
H4A H 0.263775 0.488113 0.502676 0.037 Uiso 1 1 calc R U . . .
C5A C 0.26195(14) 0.4174(2) 0.6249(2) 0.0281(6) Uani 1 1 d . . . . .
H5A H 0.214101 0.416663 0.623756 0.034 Uiso 1 1 calc R U . . .
C6A C 0.30251(13) 0.3757(2) 0.69913(19) 0.0200(5) Uani 1 1 d . . . . .
C7A C 0.27511(13) 0.3273(2) 0.7760(2) 0.0204(6) Uani 1 1 d . . . . .
C8A C 0.21089(14) 0.3106(2) 0.7968(2) 0.0245(6) Uani 1 1 d . . . . .
H8A H 0.171108 0.332100 0.760021 0.029 Uiso 1 1 calc R U . . .
C9A C 0.29781(13) 0.2444(2) 0.9090(2) 0.0235(6) Uani 1 1 d . . . . .
H9A H 0.324383 0.214037 0.959532 0.028 Uiso 1 1 calc R U . . .
C10A C 0.53583(12) 0.3013(2) 0.8502(2) 0.0194(5) Uani 1 1 d . . . . .
C11A C 0.50750(13) 0.2650(2) 0.9292(2) 0.0229(6) Uani 1 1 d . . . . .
H11A H 0.520566 0.197645 0.954254 0.028 Uiso 1 1 calc R U . . .
C12A C 0.46121(13) 0.3266(2) 0.96978(19) 0.0239(6) Uani 1 1 d . . . . .
H12A H 0.443552 0.301278 1.022466 0.029 Uiso 1 1 calc R U . . .
C13A C 0.44003(13) 0.4277(2) 0.93279(19) 0.0217(6) Uani 1 1 d . . . . .
C14A C 0.47045(13) 0.4663(2) 0.85749(19) 0.0206(5) Uani 1 1 d . . . . .
H14A H 0.458578 0.534757 0.833898 0.025 Uiso 1 1 calc R U . . .
C15A C 0.51856(12) 0.4039(2) 0.81677(18) 0.0181(5) Uani 1 1 d . . . . .
H15A H 0.539060 0.431325 0.767025 0.022 Uiso 1 1 calc R U . . .
C16A C 0.58435(13) 0.2293(2) 0.8076(2) 0.0261(6) Uani 1 1 d . . . . .
H16C H 0.566548 0.155099 0.809387 0.031 Uiso 1 1 calc R U . . .
C17A C 0.65314(15) 0.2325(3) 0.8667(3) 0.0385(8) Uani 1 1 d . . . . .
H17G H 0.672326 0.304166 0.865096 0.058 Uiso 1 1 calc R U . . .
H17H H 0.684099 0.181413 0.843435 0.058 Uiso 1 1 calc R U . . .
H17I H 0.646701 0.214066 0.929036 0.058 Uiso 1 1 calc R U . . .
C18A C 0.59229(15) 0.2554(3) 0.7102(2) 0.0315(7) Uani 1 1 d . . . . .
H18G H 0.547755 0.255325 0.674665 0.047 Uiso 1 1 calc R U . . .
H18H H 0.621238 0.201909 0.685995 0.047 Uiso 1 1 calc R U . . .
H18I H 0.613030 0.325703 0.706927 0.047 Uiso 1 1 calc R U . . .
C19A C 0.38641(14) 0.4909(3) 0.9728(2) 0.0298(7) Uani 1 1 d . . . . .
H19D H 0.368544 0.545586 0.929769 0.045 Uiso 1 1 calc R U . . .
H19E H 0.406145 0.524732 1.028857 0.045 Uiso 1 1 calc R U . . .
H19F H 0.349652 0.443378 0.985767 0.045 Uiso 1 1 calc R U . . .
C20A C 0.39385(18) 0.5036(3) 0.4744(2) 0.0354(7) Uani 1 1 d . . . . .
H20D H 0.390474 0.450038 0.426406 0.053 Uiso 1 1 calc R U . . .
H20E H 0.441580 0.520043 0.492734 0.053 Uiso 1 1 calc R U . . .
H20F H 0.370167 0.568371 0.452124 0.053 Uiso 1 1 calc R U . . .
Ru1B Ru 0.05616(2) 0.95206(2) 0.73882(2) 0.01157(7) Uani 1 1 d . . . . .
Cl1B Cl -0.04025(3) 0.86122(5) 0.78933(4) 0.01700(13) Uani 1 1 d . . . . .
S1B S 0.04790(3) 1.15219(5) 0.99395(4) 0.01666(13) Uani 1 1 d . . . . .
N007 N 0.06313(10) 1.03252(16) 0.86068(14) 0.0144(4) Uani 1 1 d . . . . .
C1B C 0.11243(12) 0.8479(2) 0.82360(18) 0.0156(5) Uani 1 1 d . . . . .
C2B C 0.14009(13) 0.7509(2) 0.79974(19) 0.0194(5) Uani 1 1 d . . . . .
H2B H 0.130779 0.726734 0.739233 0.023 Uiso 1 1 calc R U . . .
C3B C 0.18083(13) 0.6884(2) 0.8613(2) 0.0210(6) Uani 1 1 d . . . . .
C4B C 0.19247(13) 0.7223(2) 0.95073(19) 0.0232(6) Uani 1 1 d . . . . .
H4B H 0.220138 0.680778 0.993464 0.028 Uiso 1 1 calc R U . . .
C5B C 0.16401(13) 0.8162(2) 0.97809(19) 0.0207(5) Uani 1 1 d . . . . .
H5B H 0.171560 0.837958 1.039446 0.025 Uiso 1 1 calc R U . . .
C6B C 0.12436(12) 0.8785(2) 0.91524(17) 0.0152(5) Uani 1 1 d . . . . .
C7B C 0.09409(12) 0.9798(2) 0.93629(17) 0.0144(5) Uani 1 1 d . . . . .
C8B C 0.08948(12) 1.0333(2) 1.01474(18) 0.0162(5) Uani 1 1 d . . . . .
H8B H 0.106842 1.008516 1.072967 0.019 Uiso 1 1 calc R U . . .
C9B C 0.03814(12) 1.1249(2) 0.88136(17) 0.0155(5) Uani 1 1 d . . . . .
H9B H 0.016566 1.172096 0.837459 0.019 Uiso 1 1 calc R U . . .
C10B C 0.13582(13) 1.0191(2) 0.66446(17) 0.0165(5) Uani 1 1 d . . . . .
C11B C 0.08268(13) 1.0952(2) 0.66844(17) 0.0168(5) Uani 1 1 d . . . . .
H11B H 0.093612 1.162408 0.695169 0.020 Uiso 1 1 calc R U . . .
C12B C 0.01447(13) 1.0747(2) 0.63431(18) 0.0187(5) Uani 1 1 d . . . . .
H12B H -0.018440 1.129509 0.633404 0.022 Uiso 1 1 calc R U . . .
C13B C -0.00401(13) 0.9733(2) 0.60201(17) 0.0176(5) Uani 1 1 d . . . . .
C14B C 0.04750(13) 0.8937(2) 0.59926(17) 0.0174(5) Uani 1 1 d . . . . .
H14B H 0.035600 0.824781 0.576837 0.021 Uiso 1 1 calc R U . . .
C15B C 0.11572(13) 0.9172(2) 0.62966(17) 0.0168(5) Uani 1 1 d . . . . .
H15B H 0.149054 0.863641 0.626778 0.020 Uiso 1 1 calc R U . . .
C16B C 0.20826(13) 1.0510(2) 0.69313(19) 0.0201(6) Uani 1 1 d . . . . .
H16B H 0.207845 1.120712 0.725366 0.024 Uiso 0.50(4) 1 calc R U P A 1
H16A H 0.207242 1.104176 0.742872 0.024 Uiso 0.50(4) 1 calc R U P A 2
C19B C -0.07676(13) 0.9442(2) 0.5757(2) 0.0245(6) Uani 1 1 d . . . . .
H19A H -0.094284 0.906566 0.625755 0.037 Uiso 1 1 calc R U . . .
H19B H -0.080136 0.898024 0.522363 0.037 Uiso 1 1 calc R U . . .
H19C H -0.103327 1.008854 0.561699 0.037 Uiso 1 1 calc R U . . .
C20B C 0.21260(15) 0.5882(2) 0.8302(2) 0.0297(7) Uani 1 1 d . . . . .
H20A H 0.180619 0.552280 0.785391 0.045 Uiso 1 1 calc R U . . .
H20B H 0.224094 0.541060 0.881992 0.045 Uiso 1 1 calc R U . . .
H20C H 0.253779 0.606204 0.803000 0.045 Uiso 1 1 calc R U . . .
C17B C 0.2458(8) 1.0667(19) 0.6085(8) 0.030(3) Uani 0.50(4) 1 d . . P A 1
H17A H 0.291588 1.093419 0.626953 0.045 Uiso 0.50(4) 1 calc R U P A 1
H17B H 0.221111 1.118002 0.567802 0.045 Uiso 0.50(4) 1 calc R U P A 1
H17C H 0.248621 0.998540 0.577306 0.045 Uiso 0.50(4) 1 calc R U P A 1
C18B C 0.2489(14) 0.970(2) 0.7570(13) 0.034(4) Uani 0.50(4) 1 d . . P A 1
H18A H 0.249109 0.900890 0.727193 0.051 Uiso 0.50(4) 1 calc R U P A 1
H18B H 0.227743 0.963673 0.813009 0.051 Uiso 0.50(4) 1 calc R U P A 1
H18C H 0.295532 0.995554 0.770925 0.051 Uiso 0.50(4) 1 calc R U P A 1
C17C C 0.2335(7) 1.1093(17) 0.6136(9) 0.032(3) Uani 0.50(4) 1 d . . P A 2
H17D H 0.280260 1.132703 0.630277 0.048 Uiso 0.50(4) 1 calc R U P A 2
H17E H 0.204763 1.171352 0.597992 0.048 Uiso 0.50(4) 1 calc R U P A 2
H17F H 0.231780 1.061428 0.561574 0.048 Uiso 0.50(4) 1 calc R U P A 2
C18C C 0.2538(13) 0.9646(18) 0.729(2) 0.043(5) Uani 0.50(4) 1 d . . P A 2
H18D H 0.298795 0.993720 0.747850 0.064 Uiso 0.50(4) 1 calc R U P A 2
H18E H 0.257094 0.911415 0.681245 0.064 Uiso 0.50(4) 1 calc R U P A 2
H18F H 0.235728 0.931219 0.780294 0.064 Uiso 0.50(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A Cl1A 2.4164(6) . ?
Ru1A N1A 2.079(2) . ?
Ru1A C1A 2.061(3) . ?
Ru1A C10A 2.219(2) . ?
Ru1A C11A 2.264(3) . ?
Ru1A C12A 2.258(3) . ?
Ru1A C13A 2.182(3) . ?
Ru1A C14A 2.158(3) . ?
Ru1A C15A 2.192(2) . ?
S1A C8A 1.711(3) . ?
S1A C9A 1.708(3) . ?
N1A C7A 1.389(4) . ?
N1A C9A 1.303(4) . ?
C1A C2A 1.398(4) . ?
C1A C6A 1.415(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.403(4) . ?
C3A C4A 1.400(5) . ?
C3A C20A 1.513(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(4) . ?
C6A C7A 1.455(4) . ?
C7A C8A 1.364(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.436(4) . ?
C10A C15A 1.412(4) . ?
C10A C16A 1.514(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.392(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.431(4) . ?
C13A C14A 1.419(4) . ?
C13A C19A 1.506(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.425(4) . ?
C15A H15A 0.9500 . ?
C16A H16C 1.0000 . ?
C16A C17A 1.543(4) . ?
C16A C18A 1.513(4) . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
Ru1B Cl1B 2.4232(6) . ?
Ru1B N007 2.070(2) . ?
Ru1B C1B 2.061(2) . ?
Ru1B C10B 2.200(2) . ?
Ru1B C11B 2.178(2) . ?
Ru1B C12B 2.281(3) . ?
Ru1B C13B 2.261(3) . ?
Ru1B C14B 2.194(2) . ?
Ru1B C15B 2.161(2) . ?
S1B C8B 1.720(3) . ?
S1B C9B 1.702(3) . ?
N007 C7B 1.391(3) . ?
N007 C9B 1.314(3) . ?
C1B C2B 1.400(4) . ?
C1B C6B 1.413(4) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.397(4) . ?
C3B C4B 1.393(4) . ?
C3B C20B 1.506(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.395(4) . ?
C6B C7B 1.458(4) . ?
C7B C8B 1.362(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.432(4) . ?
C10B C15B 1.423(4) . ?
C10B C16B 1.511(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.418(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.397(4) . ?
C13B C14B 1.437(4) . ?
C13B C19B 1.502(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.413(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 1.0000 . ?
C16B H16A 1.0000 . ?
C16B C17B 1.548(13) . ?
C16B C18B 1.55(3) . ?
C16B C17C 1.525(14) . ?
C16B C18C 1.47(2) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Ru1A Cl1A 86.56(6) . . ?
N1A Ru1A C10A 156.15(10) . . ?
N1A Ru1A C11A 119.25(10) . . ?
N1A Ru1A C12A 94.43(9) . . ?
N1A Ru1A C13A 92.72(9) . . ?
N1A Ru1A C14A 119.35(9) . . ?
N1A Ru1A C15A 157.43(9) . . ?
C1A Ru1A Cl1A 85.74(7) . . ?
C1A Ru1A N1A 78.55(10) . . ?
C1A Ru1A C10A 125.02(11) . . ?
C1A Ru1A C11A 162.17(10) . . ?
C1A Ru1A C12A 151.04(10) . . ?
C1A Ru1A C13A 114.08(10) . . ?
C1A Ru1A C14A 91.52(10) . . ?
C1A Ru1A C15A 96.64(10) . . ?
C10A Ru1A Cl1A 91.33(7) . . ?
C10A Ru1A C11A 37.33(10) . . ?
C10A Ru1A C12A 66.76(10) . . ?
C11A Ru1A Cl1A 95.78(8) . . ?
C12A Ru1A Cl1A 122.19(8) . . ?
C12A Ru1A C11A 35.86(11) . . ?
C13A Ru1A Cl1A 159.64(8) . . ?
C13A Ru1A C10A 81.15(10) . . ?
C13A Ru1A C11A 66.88(11) . . ?
C13A Ru1A C12A 37.54(11) . . ?
C13A Ru1A C15A 68.89(10) . . ?
C14A Ru1A Cl1A 152.89(8) . . ?
C14A Ru1A C10A 68.32(10) . . ?
C14A Ru1A C11A 79.03(10) . . ?
C14A Ru1A C12A 67.28(11) . . ?
C14A Ru1A C13A 38.16(11) . . ?
C14A Ru1A C15A 38.23(10) . . ?
C15A Ru1A Cl1A 115.28(7) . . ?
C15A Ru1A C10A 37.32(10) . . ?
C15A Ru1A C11A 66.61(10) . . ?
C15A Ru1A C12A 79.06(10) . . ?
C9A S1A C8A 89.90(14) . . ?
C7A N1A Ru1A 116.55(18) . . ?
C9A N1A Ru1A 130.7(2) . . ?
C9A N1A C7A 112.7(2) . . ?
C2A C1A Ru1A 128.0(2) . . ?
C2A C1A C6A 116.3(3) . . ?
C6A C1A Ru1A 115.7(2) . . ?
C1A C2A H2A 118.6 . . ?
C1A C2A C3A 122.7(3) . . ?
C3A C2A H2A 118.6 . . ?
C2A C3A C20A 121.1(3) . . ?
C4A C3A C2A 118.9(3) . . ?
C4A C3A C20A 120.0(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(3) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 115.0(2) . . ?
C5A C6A C1A 121.9(3) . . ?
C5A C6A C7A 123.1(2) . . ?
N1A C7A C6A 114.1(2) . . ?
C8A C7A N1A 112.6(3) . . ?
C8A C7A C6A 133.3(3) . . ?
S1A C8A H8A 124.4 . . ?
C7A C8A S1A 111.1(2) . . ?
C7A C8A H8A 124.4 . . ?
S1A C9A H9A 123.1 . . ?
N1A C9A S1A 113.8(2) . . ?
N1A C9A H9A 123.1 . . ?
C11A C10A Ru1A 73.04(14) . . ?
C11A C10A C16A 118.7(2) . . ?
C15A C10A Ru1A 70.30(14) . . ?
C15A C10A C11A 118.6(2) . . ?
C15A C10A C16A 122.7(3) . . ?
C16A C10A Ru1A 129.39(19) . . ?
Ru1A C11A H11A 132.2 . . ?
C10A C11A Ru1A 69.63(14) . . ?
C10A C11A H11A 119.4 . . ?
C12A C11A Ru1A 71.83(16) . . ?
C12A C11A C10A 121.2(3) . . ?
C12A C11A H11A 119.4 . . ?
Ru1A C12A H12A 132.7 . . ?
C11A C12A Ru1A 72.32(17) . . ?
C11A C12A H12A 119.7 . . ?
C11A C12A C13A 120.5(3) . . ?
C13A C12A Ru1A 68.35(16) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A Ru1A 74.11(17) . . ?
C12A C13A C19A 120.5(3) . . ?
C14A C13A Ru1A 70.01(15) . . ?
C14A C13A C12A 118.4(2) . . ?
C14A C13A C19A 121.0(3) . . ?
C19A C13A Ru1A 126.69(18) . . ?
Ru1A C14A H14A 128.8 . . ?
C13A C14A Ru1A 71.83(15) . . ?
C13A C14A H14A 119.5 . . ?
C13A C14A C15A 120.9(2) . . ?
C15A C14A Ru1A 72.17(15) . . ?
C15A C14A H14A 119.5 . . ?
Ru1A C15A H15A 130.7 . . ?
C10A C15A Ru1A 72.39(14) . . ?
C10A C15A C14A 120.1(2) . . ?
C10A C15A H15A 119.9 . . ?
C14A C15A Ru1A 69.60(14) . . ?
C14A C15A H15A 119.9 . . ?
C10A C16A H16C 107.7 . . ?
C10A C16A C17A 108.1(3) . . ?
C17A C16A H16C 107.7 . . ?
C18A C16A C10A 114.4(2) . . ?
C18A C16A H16C 107.7 . . ?
C18A C16A C17A 111.1(2) . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C16A C18A H18G 109.5 . . ?
C16A C18A H18H 109.5 . . ?
C16A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C13A C19A H19D 109.5 . . ?
C13A C19A H19E 109.5 . . ?
C13A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C3A C20A H20D 109.5 . . ?
C3A C20A H20E 109.5 . . ?
C3A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N007 Ru1B Cl1B 86.33(6) . . ?
N007 Ru1B C10B 105.83(9) . . ?
N007 Ru1B C11B 91.26(9) . . ?
N007 Ru1B C12B 104.58(9) . . ?
N007 Ru1B C13B 135.21(9) . . ?
N007 Ru1B C14B 170.26(9) . . ?
N007 Ru1B C15B 140.41(9) . . ?
C1B Ru1B Cl1B 84.49(7) . . ?
C1B Ru1B N007 78.16(9) . . ?
C1B Ru1B C10B 100.38(9) . . ?
C1B Ru1B C11B 132.57(10) . . ?
C1B Ru1B C12B 168.31(9) . . ?
C1B Ru1B C13B 145.49(10) . . ?
C1B Ru1B C14B 110.36(10) . . ?
C1B Ru1B C15B 91.53(10) . . ?
C10B Ru1B Cl1B 167.55(7) . . ?
C10B Ru1B C12B 67.93(9) . . ?
C10B Ru1B C13B 80.73(9) . . ?
C11B Ru1B Cl1B 141.45(7) . . ?
C11B Ru1B C10B 38.17(10) . . ?
C11B Ru1B C12B 36.99(9) . . ?
C11B Ru1B C13B 66.44(10) . . ?
C11B Ru1B C14B 79.49(10) . . ?
C12B Ru1B Cl1B 106.93(7) . . ?
C13B Ru1B Cl1B 88.77(6) . . ?
C13B Ru1B C12B 35.83(10) . . ?
C14B Ru1B Cl1B 98.95(7) . . ?
C14B Ru1B C10B 68.63(9) . . ?
C14B Ru1B C12B 66.11(10) . . ?
C14B Ru1B C13B 37.58(10) . . ?
C15B Ru1B Cl1B 131.11(7) . . ?
C15B Ru1B C10B 38.06(10) . . ?
C15B Ru1B C11B 67.82(9) . . ?
C15B Ru1B C12B 79.12(9) . . ?
C15B Ru1B C13B 67.98(9) . . ?
C15B Ru1B C14B 37.86(9) . . ?
C9B S1B C8B 90.08(12) . . ?
C7B N007 Ru1B 117.21(16) . . ?
C9B N007 Ru1B 130.41(18) . . ?
C9B N007 C7B 112.2(2) . . ?
C2B C1B Ru1B 126.9(2) . . ?
C2B C1B C6B 117.0(2) . . ?
C6B C1B Ru1B 116.11(18) . . ?
C1B C2B H2B 118.7 . . ?
C3B C2B C1B 122.6(3) . . ?
C3B C2B H2B 118.7 . . ?
C2B C3B C20B 120.1(3) . . ?
C4B C3B C2B 118.6(2) . . ?
C4B C3B C20B 121.3(3) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B C3B 120.7(3) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.9(3) . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C7B 114.6(2) . . ?
C5B C6B C1B 121.1(2) . . ?
C5B C6B C7B 124.2(2) . . ?
N007 C7B C6B 113.5(2) . . ?
C8B C7B N007 113.1(2) . . ?
C8B C7B C6B 133.4(2) . . ?
S1B C8B H8B 124.7 . . ?
C7B C8B S1B 110.67(19) . . ?
C7B C8B H8B 124.7 . . ?
S1B C9B H9B 123.0 . . ?
N007 C9B S1B 113.91(19) . . ?
N007 C9B H9B 123.0 . . ?
C11B C10B Ru1B 70.06(14) . . ?
C11B C10B C16B 119.7(2) . . ?
C15B C10B Ru1B 69.49(14) . . ?
C15B C10B C11B 116.0(2) . . ?
C15B C10B C16B 124.2(2) . . ?
C16B C10B Ru1B 132.63(18) . . ?
Ru1B C11B H11B 126.2 . . ?
C10B C11B Ru1B 71.77(14) . . ?
C10B C11B H11B 118.5 . . ?
C12B C11B Ru1B 75.47(15) . . ?
C12B C11B C10B 123.0(2) . . ?
C12B C11B H11B 118.5 . . ?
Ru1B C12B H12B 134.3 . . ?
C11B C12B Ru1B 67.54(14) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B Ru1B 71.31(15) . . ?
C13B C12B C11B 119.6(2) . . ?
C13B C12B H12B 120.2 . . ?
C12B C13B Ru1B 72.86(15) . . ?
C12B C13B C14B 119.0(2) . . ?
C12B C13B C19B 121.4(2) . . ?
C14B C13B Ru1B 68.65(14) . . ?
C14B C13B C19B 119.4(2) . . ?
C19B C13B Ru1B 127.15(18) . . ?
Ru1B C14B H14B 129.0 . . ?
C13B C14B Ru1B 73.77(14) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B Ru1B 69.84(14) . . ?
C15B C14B C13B 120.5(2) . . ?
C15B C14B H14B 119.8 . . ?
Ru1B C15B H15B 128.4 . . ?
C10B C15B Ru1B 72.45(14) . . ?
C10B C15B H15B 119.1 . . ?
C14B C15B Ru1B 72.31(14) . . ?
C14B C15B C10B 121.7(2) . . ?
C14B C15B H15B 119.1 . . ?
C10B C16B H16B 108.1 . . ?
C10B C16B H16A 106.8 . . ?
C10B C16B C17B 109.6(5) . . ?
C10B C16B C18B 114.4(10) . . ?
C10B C16B C17C 107.2(5) . . ?
C17B C16B H16B 108.1 . . ?
C17B C16B C18B 108.4(8) . . ?
C18B C16B H16B 108.1 . . ?
C17C C16B H16A 106.8 . . ?
C18C C16B C10B 115.7(9) . . ?
C18C C16B H16A 106.8 . . ?
C18C C16B C17C 113.0(8) . . ?
C13B C19B H19A 109.5 . . ?
C13B C19B H19B 109.5 . . ?
C13B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C3B C20B H20A 109.5 . . ?
C3B C20B H20B 109.5 . . ?
C3B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16B C18B H18A 109.5 . . ?
C16B C18B H18B 109.5 . . ?
C16B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C16B C17C H17D 109.5 . . ?
C16B C17C H17E 109.5 . . ?
C16B C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C16B C18C H18D 109.5 . . ?
C16B C18C H18E 109.5 . . ?
C16B C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A N1A C7A C6A 3.1(3) . . . . ?
Ru1A N1A C7A C8A -177.57(18) . . . . ?
Ru1A N1A C9A S1A 177.65(13) . . . . ?
Ru1A C1A C2A C3A -179.3(2) . . . . ?
Ru1A C1A C6A C5A 178.7(2) . . . . ?
Ru1A C1A C6A C7A -1.5(3) . . . . ?
Ru1A C10A C11A C12A -52.1(2) . . . . ?
Ru1A C10A C15A C14A 52.6(2) . . . . ?
Ru1A C10A C16A C17A -166.9(2) . . . . ?
Ru1A C10A C16A C18A 68.7(3) . . . . ?
Ru1A C11A C12A C13A -50.4(2) . . . . ?
Ru1A C12A C13A C14A -56.1(2) . . . . ?
Ru1A C12A C13A C19A 123.6(2) . . . . ?
Ru1A C13A C14A C15A -55.1(2) . . . . ?
Ru1A C14A C15A C10A -53.9(2) . . . . ?
N1A C7A C8A S1A -0.7(3) . . . . ?
C1A C2A C3A C4A -0.6(4) . . . . ?
C1A C2A C3A C20A -178.5(3) . . . . ?
C1A C6A C7A N1A -1.0(3) . . . . ?
C1A C6A C7A C8A 179.8(3) . . . . ?
C2A C1A C6A C5A -2.4(4) . . . . ?
C2A C1A C6A C7A 177.5(2) . . . . ?
C2A C3A C4A C5A -0.4(4) . . . . ?
C3A C4A C5A C6A -0.1(4) . . . . ?
C4A C5A C6A C1A 1.5(4) . . . . ?
C4A C5A C6A C7A -178.4(3) . . . . ?
C5A C6A C7A N1A 178.8(2) . . . . ?
C5A C6A C7A C8A -0.4(5) . . . . ?
C6A C1A C2A C3A 1.9(4) . . . . ?
C6A C7A C8A S1A 178.5(2) . . . . ?
C7A N1A C9A S1A -0.1(3) . . . . ?
C8A S1A C9A N1A -0.3(2) . . . . ?
C9A S1A C8A C7A 0.5(2) . . . . ?
C9A N1A C7A C6A -178.8(2) . . . . ?
C9A N1A C7A C8A 0.5(3) . . . . ?
C10A C11A C12A Ru1A 51.2(2) . . . . ?
C10A C11A C12A C13A 0.8(4) . . . . ?
C11A C10A C15A Ru1A -56.8(2) . . . . ?
C11A C10A C15A C14A -4.2(4) . . . . ?
C11A C10A C16A C17A -75.8(3) . . . . ?
C11A C10A C16A C18A 159.8(3) . . . . ?
C11A C12A C13A Ru1A 52.1(2) . . . . ?
C11A C12A C13A C14A -3.9(4) . . . . ?
C11A C12A C13A C19A 175.7(3) . . . . ?
C12A C13A C14A Ru1A 58.1(2) . . . . ?
C12A C13A C14A C15A 3.0(4) . . . . ?
C13A C14A C15A Ru1A 54.9(2) . . . . ?
C13A C14A C15A C10A 1.1(4) . . . . ?
C15A C10A C11A Ru1A 55.4(2) . . . . ?
C15A C10A C11A C12A 3.3(4) . . . . ?
C15A C10A C16A C17A 102.6(3) . . . . ?
C15A C10A C16A C18A -21.8(4) . . . . ?
C16A C10A C11A Ru1A -126.1(2) . . . . ?
C16A C10A C11A C12A -178.2(3) . . . . ?
C16A C10A C15A Ru1A 124.8(3) . . . . ?
C16A C10A C15A C14A 177.4(2) . . . . ?
C19A C13A C14A Ru1A -121.5(2) . . . . ?
C19A C13A C14A C15A -176.6(2) . . . . ?
C20A C3A C4A C5A 177.6(3) . . . . ?
Ru1B N007 C7B C6B 6.9(3) . . . . ?
Ru1B N007 C7B C8B -172.82(16) . . . . ?
Ru1B N007 C9B S1B 172.19(12) . . . . ?
Ru1B C1B C2B C3B 176.33(19) . . . . ?
Ru1B C1B C6B C5B -177.48(19) . . . . ?
Ru1B C1B C6B C7B 0.6(3) . . . . ?
Ru1B C10B C11B C12B -58.1(2) . . . . ?
Ru1B C10B C15B C14B 55.2(2) . . . . ?
Ru1B C10B C16B C17B 165.7(10) . . . . ?
Ru1B C10B C16B C18B 43.7(9) . . . . ?
Ru1B C10B C16B C17C -170.7(9) . . . . ?
Ru1B C10B C16B C18C 62.3(13) . . . . ?
Ru1B C11B C12B C13B -50.7(2) . . . . ?
Ru1B C12B C13B C14B -52.7(2) . . . . ?
Ru1B C12B C13B C19B 123.5(2) . . . . ?
Ru1B C13B C14B C15B -54.0(2) . . . . ?
Ru1B C14B C15B C10B -55.3(2) . . . . ?
N007 C7B C8B S1B -1.4(3) . . . . ?
C1B C2B C3B C4B 2.2(4) . . . . ?
C1B C2B C3B C20B -176.2(2) . . . . ?
C1B C6B C7B N007 -4.8(3) . . . . ?
C1B C6B C7B C8B 174.8(3) . . . . ?
C2B C1B C6B C5B 2.2(4) . . . . ?
C2B C1B C6B C7B -179.7(2) . . . . ?
C2B C3B C4B C5B 0.1(4) . . . . ?
C3B C4B C5B C6B -1.2(4) . . . . ?
C4B C5B C6B C1B 0.0(4) . . . . ?
C4B C5B C6B C7B -178.0(2) . . . . ?
C5B C6B C7B N007 173.3(2) . . . . ?
C5B C6B C7B C8B -7.1(4) . . . . ?
C6B C1B C2B C3B -3.3(4) . . . . ?
C6B C7B C8B S1B 179.0(2) . . . . ?
C7B N007 C9B S1B -2.0(3) . . . . ?
C8B S1B C9B N007 1.0(2) . . . . ?
C9B S1B C8B C7B 0.25(19) . . . . ?
C9B N007 C7B C6B -178.1(2) . . . . ?
C9B N007 C7B C8B 2.2(3) . . . . ?
C10B C11B C12B Ru1B 56.4(2) . . . . ?
C10B C11B C12B C13B 5.7(4) . . . . ?
C11B C10B C15B Ru1B -54.0(2) . . . . ?
C11B C10B C15B C14B 1.2(4) . . . . ?
C11B C10B C16B C17B -104.7(10) . . . . ?
C11B C10B C16B C18B 133.3(9) . . . . ?
C11B C10B C16B C17C -81.2(9) . . . . ?
C11B C10B C16B C18C 151.8(13) . . . . ?
C11B C12B C13B Ru1B 49.0(2) . . . . ?
C11B C12B C13B C14B -3.6(4) . . . . ?
C11B C12B C13B C19B 172.5(2) . . . . ?
C12B C13B C14B Ru1B 54.6(2) . . . . ?
C12B C13B C14B C15B 0.7(4) . . . . ?
C13B C14B C15B Ru1B 55.8(2) . . . . ?
C13B C14B C15B C10B 0.5(4) . . . . ?
C15B C10B C11B Ru1B 53.7(2) . . . . ?
C15B C10B C11B C12B -4.3(4) . . . . ?
C15B C10B C16B C17B 72.8(10) . . . . ?
C15B C10B C16B C18B -49.1(9) . . . . ?
C15B C10B C16B C17C 96.4(9) . . . . ?
C15B C10B C16B C18C -30.6(13) . . . . ?
C16B C10B C11B Ru1B -128.5(2) . . . . ?
C16B C10B C11B C12B 173.4(2) . . . . ?
C16B C10B C15B Ru1B 128.3(2) . . . . ?
C16B C10B C15B C14B -176.5(2) . . . . ?
C19B C13B C14B Ru1B -121.6(2) . . . . ?
C19B C13B C14B C15B -175.6(2) . . . . ?
C20B C3B C4B C5B 178.5(3) . . . . ?

####################################################################### 
# 
# 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_emto018
_database_code_depnum_ccdc_archive 'CCDC 2296746'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cl N Os S'
_chemical_formula_sum            'C20 H22 Cl N Os S'
_chemical_formula_weight         534.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.8295(5)
_cell_length_b                   12.5808(2)
_cell_length_c                   14.9234(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.974(2)
_cell_angle_gamma                90
_cell_volume                     3702.74(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    78847
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.13
_cell_measurement_theta_min      1.92
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    7.146
_exptl_absorpt_correction_T_max  0.0626
_exptl_absorpt_correction_T_min  0.0451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 2804 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8016
_reflns_number_total             10822
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          
;
_olex2_refinement_description

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H16A)=Sof(C17C)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18C)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H16B)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18B)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C16A(H16C), C16B(H16B), C16B(H16A)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C4A(H4A), C5A(H5A), C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A),
 C14A(H14A), C15A(H15A), C2B(H2B), C4B(H4B), C5B(H5B), C8B(H8B), C9B(H9B),
 C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B)
3.c Idealised Me refined as rotating group:
 C17A(H17G,H17H,H17I), C18A(H18G,H18H,H18I), C19A(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C19B(H19A,H19B,H19C), C20B(H20A,H20B,H20C), C17B(H17A,H17B,H17C),
 C18B(H18A,H18B,H18C), C17C(H17D,H17E,H17F), C18C(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1A Os 0.57456(2) 0.68335(2) 0.17855(2) 0.01421(3) Uani 1 1 d . . . . .
Cl1A Cl 0.58199(4) 0.85206(6) 0.25625(5) 0.02303(17) Uani 1 1 d . . . . .
S1A S 0.78757(4) 0.75705(7) 0.10177(6) 0.0271(2) Uani 1 1 d . . . . .
N1A N 0.67554(12) 0.71059(18) 0.15898(15) 0.0166(6) Uani 1 1 d . . . . .
C1A C 0.62649(15) 0.6223(2) 0.29533(19) 0.0178(7) Uani 1 1 d . . . . .
C2A C 0.59872(16) 0.5791(2) 0.37036(18) 0.0202(7) Uani 1 1 d . . . . .
H2A H 0.550807 0.577239 0.370066 0.024 Uiso 1 1 calc R U . . .
C3A C 0.63899(18) 0.5387(2) 0.44560(19) 0.0243(8) Uani 1 1 d . . . . .
C4A C 0.70841(18) 0.5409(2) 0.4456(2) 0.0294(8) Uani 1 1 d . . . . .
H4A H 0.736326 0.512328 0.495341 0.035 Uiso 1 1 calc R U . . .
C5A C 0.73789(17) 0.5840(3) 0.3744(2) 0.0267(8) Uani 1 1 d . . . . .
H5A H 0.785871 0.586257 0.375763 0.032 Uiso 1 1 calc R U . . .
C6A C 0.69728(15) 0.6245(2) 0.30014(18) 0.0164(7) Uani 1 1 d . . . . .
C7A C 0.72441(16) 0.6735(2) 0.2238(2) 0.0192(7) Uani 1 1 d . . . . .
C8A C 0.78897(16) 0.6915(2) 0.2019(2) 0.0231(7) Uani 1 1 d . . . . .
H8A H 0.829085 0.670314 0.237842 0.028 Uiso 1 1 calc R U . . .
C9A C 0.70099(15) 0.7566(2) 0.0914(2) 0.0209(7) Uani 1 1 d . . . . .
H9A H 0.673968 0.786779 0.041499 0.025 Uiso 1 1 calc R U . . .
C10A C 0.46306(14) 0.6988(2) 0.15045(19) 0.0173(7) Uani 1 1 d . . . . .
C11A C 0.47961(14) 0.5959(2) 0.18314(18) 0.0159(6) Uani 1 1 d . . . . .
H11A H 0.458483 0.568464 0.232537 0.019 Uiso 1 1 calc R U . . .
C12A C 0.52788(15) 0.5328(2) 0.14250(19) 0.0182(7) Uani 1 1 d . . . . .
H12A H 0.539122 0.464256 0.166271 0.022 Uiso 1 1 calc R U . . .
C13A C 0.55953(15) 0.5700(2) 0.06730(18) 0.0197(7) Uani 1 1 d . . . . .
C14A C 0.53932(15) 0.6721(3) 0.03156(19) 0.0223(7) Uani 1 1 d . . . . .
H14A H 0.558182 0.697841 -0.020239 0.027 Uiso 1 1 calc R U . . .
C15A C 0.49230(15) 0.7347(3) 0.07147(19) 0.0226(7) Uani 1 1 d . . . . .
H15A H 0.479502 0.801883 0.046038 0.027 Uiso 1 1 calc R U . . .
C16A C 0.41471(16) 0.7714(3) 0.1919(2) 0.0259(8) Uani 1 1 d . . . . .
H16C H 0.432915 0.845376 0.189844 0.031 Uiso 1 1 calc R U . . .
C17A C 0.40658(17) 0.7448(3) 0.2911(2) 0.0316(8) Uani 1 1 d . . . . .
H17G H 0.387345 0.673415 0.294825 0.047 Uiso 1 1 calc R U . . .
H17H H 0.376214 0.796778 0.314910 0.047 Uiso 1 1 calc R U . . .
H17I H 0.451004 0.747455 0.326570 0.047 Uiso 1 1 calc R U . . .
C18A C 0.34575(16) 0.7689(3) 0.1347(2) 0.0373(9) Uani 1 1 d . . . . .
H18G H 0.351611 0.789623 0.072704 0.056 Uiso 1 1 calc R U . . .
H18H H 0.314691 0.818697 0.159893 0.056 Uiso 1 1 calc R U . . .
H18I H 0.326925 0.696937 0.135093 0.056 Uiso 1 1 calc R U . . .
C19A C 0.61358(16) 0.5082(3) 0.02773(19) 0.0279(8) Uani 1 1 d . . . . .
H19D H 0.651719 0.555320 0.018989 0.042 Uiso 1 1 calc R U . . .
H19E H 0.595239 0.478489 -0.030452 0.042 Uiso 1 1 calc R U . . .
H19F H 0.629233 0.450374 0.068693 0.042 Uiso 1 1 calc R U . . .
C20A C 0.60663(19) 0.4954(3) 0.52474(19) 0.0351(9) Uani 1 1 d . . . . .
H20D H 0.609707 0.548351 0.573149 0.053 Uiso 1 1 calc R U . . .
H20E H 0.630227 0.430393 0.546394 0.053 Uiso 1 1 calc R U . . .
H20F H 0.558866 0.479158 0.506261 0.053 Uiso 1 1 calc R U . . .
Os1B Os 0.94373(2) 0.04936(2) 0.26309(2) 0.01067(3) Uani 1 1 d . . . . .
Cl1B Cl 1.04129(4) 0.13566(6) 0.20965(4) 0.01666(16) Uani 1 1 d . . . . .
S1B S 0.95154(4) -0.14967(6) 0.00763(4) 0.01608(16) Uani 1 1 d . . . . .
N1B N 0.93701(12) -0.02985(18) 0.14029(14) 0.0123(5) Uani 1 1 d . . . . .
C1B C 0.88786(14) 0.1548(2) 0.17786(17) 0.0122(6) Uani 1 1 d . . . . .
C2B C 0.85999(15) 0.2516(2) 0.20084(18) 0.0171(7) Uani 1 1 d . . . . .
H2B H 0.869395 0.276077 0.261054 0.021 Uiso 1 1 calc R U . . .
C3B C 0.81930(15) 0.3140(2) 0.14066(19) 0.0188(7) Uani 1 1 d . . . . .
C4B C 0.80738(15) 0.2796(2) 0.05112(19) 0.0199(7) Uani 1 1 d . . . . .
H4B H 0.779570 0.320766 0.008557 0.024 Uiso 1 1 calc R U . . .
C5B C 0.83576(15) 0.1866(2) 0.02462(18) 0.0189(7) Uani 1 1 d . . . . .
H5B H 0.828315 0.164690 -0.036526 0.023 Uiso 1 1 calc R U . . .
C6B C 0.87513(14) 0.1247(2) 0.08639(17) 0.0118(6) Uani 1 1 d . . . . .
C7B C 0.90550(14) 0.0231(2) 0.06527(17) 0.0116(6) Uani 1 1 d . . . . .
C8B C 0.91012(14) -0.0319(2) -0.01240(17) 0.0138(6) Uani 1 1 d . . . . .
H8B H 0.892493 -0.007755 -0.070468 0.017 Uiso 1 1 calc R U . . .
C9B C 0.96192(14) -0.1220(2) 0.11967(17) 0.0136(6) Uani 1 1 d . . . . .
H9B H 0.983749 -0.169072 0.163280 0.016 Uiso 1 1 calc R U . . .
C10B C 0.86451(14) -0.0195(2) 0.33708(16) 0.0125(6) Uani 1 1 d . . . . .
C11B C 0.88372(14) 0.0827(2) 0.37125(16) 0.0126(6) Uani 1 1 d . . . . .
H11B H 0.849924 0.135931 0.373414 0.015 Uiso 1 1 calc R U . . .
C12B C 0.95155(15) 0.1075(2) 0.40204(16) 0.0150(6) Uani 1 1 d . . . . .
H12B H 0.962378 0.176271 0.425528 0.018 Uiso 1 1 calc R U . . .
C13B C 1.00392(15) 0.0311(2) 0.39846(17) 0.0152(7) Uani 1 1 d . . . . .
C14B C 0.98688(16) -0.0725(2) 0.36593(17) 0.0167(7) Uani 1 1 d . . . . .
H14B H 1.020496 -0.126380 0.366349 0.020 Uiso 1 1 calc R U . . .
C15B C 0.91829(15) -0.0940(2) 0.33265(16) 0.0142(6) Uani 1 1 d . . . . .
H15B H 0.907819 -0.161464 0.306139 0.017 Uiso 1 1 calc R U . . .
C16B C 0.79177(15) -0.0520(2) 0.30849(18) 0.0174(7) Uani 1 1 d . . . . .
H16B H 0.793087 -0.121642 0.276361 0.021 Uiso 0.60(3) 1 calc R U P A 1
H16A H 0.792487 -0.101489 0.256137 0.021 Uiso 0.40(3) 1 calc R U P A 2
C19B C 1.07676(14) 0.0612(2) 0.42341(18) 0.0218(7) Uani 1 1 d . . . . .
H19A H 1.104083 -0.003314 0.434454 0.033 Uiso 1 1 calc R U . . .
H19B H 1.080393 0.104905 0.478043 0.033 Uiso 1 1 calc R U . . .
H19C H 1.093327 0.101589 0.374003 0.033 Uiso 1 1 calc R U . . .
C20B C 0.78740(17) 0.4138(2) 0.1712(2) 0.0272(8) Uani 1 1 d . . . . .
H20A H 0.745292 0.396218 0.196915 0.041 Uiso 1 1 calc R U . . .
H20B H 0.777313 0.461607 0.119671 0.041 Uiso 1 1 calc R U . . .
H20C H 0.818739 0.449002 0.216995 0.041 Uiso 1 1 calc R U . . .
C17B C 0.7553(6) -0.0698(13) 0.3907(7) 0.031(3) Uani 0.60(3) 1 d . . P A 1
H17A H 0.752233 -0.002464 0.423039 0.047 Uiso 0.60(3) 1 calc R U P A 1
H17B H 0.780401 -0.121694 0.430234 0.047 Uiso 0.60(3) 1 calc R U P A 1
H17C H 0.709612 -0.096807 0.372406 0.047 Uiso 0.60(3) 1 calc R U P A 1
C18B C 0.7507(7) 0.0258(13) 0.2447(9) 0.032(3) Uani 0.60(3) 1 d . . P A 1
H18A H 0.703630 0.001518 0.234325 0.047 Uiso 0.60(3) 1 calc R U P A 1
H18B H 0.770431 0.028893 0.187226 0.047 Uiso 0.60(3) 1 calc R U P A 1
H18C H 0.752027 0.096748 0.272065 0.047 Uiso 0.60(3) 1 calc R U P A 1
C17C C 0.7657(10) -0.1168(15) 0.3875(11) 0.024(3) Uani 0.40(3) 1 d . . P A 2
H17D H 0.765862 -0.071288 0.440810 0.036 Uiso 0.40(3) 1 calc R U P A 2
H17E H 0.795421 -0.178086 0.401680 0.036 Uiso 0.40(3) 1 calc R U P A 2
H17F H 0.719410 -0.141702 0.369520 0.036 Uiso 0.40(3) 1 calc R U P A 2
C18C C 0.7463(11) 0.0376(17) 0.2788(15) 0.031(4) Uani 0.40(3) 1 d . . P A 2
H18D H 0.765025 0.076076 0.229917 0.047 Uiso 0.40(3) 1 calc R U P A 2
H18E H 0.742614 0.085909 0.329549 0.047 Uiso 0.40(3) 1 calc R U P A 2
H18F H 0.701322 0.010004 0.257301 0.047 Uiso 0.40(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1A Cl1A 2.4157(7) . ?
Os1A N1A 2.082(2) . ?
Os1A C1A 2.077(3) . ?
Os1A C10A 2.216(3) . ?
Os1A C11A 2.188(3) . ?
Os1A C12A 2.152(3) . ?
Os1A C13A 2.185(3) . ?
Os1A C14A 2.236(3) . ?
Os1A C15A 2.256(3) . ?
S1A C8A 1.705(3) . ?
S1A C9A 1.708(3) . ?
N1A C7A 1.377(3) . ?
N1A C9A 1.309(3) . ?
C1A C2A 1.407(4) . ?
C1A C6A 1.398(4) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.404(4) . ?
C3A C4A 1.377(4) . ?
C3A C20A 1.504(4) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.376(4) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.396(4) . ?
C6A C7A 1.447(4) . ?
C7A C8A 1.372(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.410(4) . ?
C10A C15A 1.439(4) . ?
C10A C16A 1.503(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.427(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.421(4) . ?
C13A C14A 1.432(4) . ?
C13A C19A 1.494(4) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.400(4) . ?
C15A H15A 0.9500 . ?
C16A H16C 1.0000 . ?
C16A C17A 1.542(4) . ?
C16A C18A 1.535(4) . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
Os1B Cl1B 2.4245(7) . ?
Os1B N1B 2.078(2) . ?
Os1B C1B 2.076(3) . ?
Os1B C10B 2.191(3) . ?
Os1B C11B 2.144(2) . ?
Os1B C12B 2.189(2) . ?
Os1B C13B 2.249(3) . ?
Os1B C14B 2.273(3) . ?
Os1B C15B 2.167(3) . ?
S1B C8B 1.705(3) . ?
S1B C9B 1.699(3) . ?
N1B C7B 1.394(3) . ?
N1B C9B 1.310(3) . ?
C1B C2B 1.395(4) . ?
C1B C6B 1.414(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.387(4) . ?
C3B C4B 1.401(4) . ?
C3B C20B 1.498(4) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.374(4) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.385(4) . ?
C6B C7B 1.461(4) . ?
C7B C8B 1.361(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.421(4) . ?
C10B C15B 1.427(4) . ?
C10B C16B 1.517(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.410(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.420(4) . ?
C13B C14B 1.419(4) . ?
C13B C19B 1.502(4) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.424(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 1.0000 . ?
C16B H16A 1.0000 . ?
C16B C17B 1.504(11) . ?
C16B C18B 1.538(15) . ?
C16B C17C 1.565(16) . ?
C16B C18C 1.48(2) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Os1A Cl1A 84.91(6) . . ?
N1A Os1A C10A 156.12(10) . . ?
N1A Os1A C11A 158.53(10) . . ?
N1A Os1A C12A 120.32(10) . . ?
N1A Os1A C13A 93.32(10) . . ?
N1A Os1A C14A 94.57(10) . . ?
N1A Os1A C15A 119.25(10) . . ?
C1A Os1A Cl1A 85.52(8) . . ?
C1A Os1A N1A 77.20(11) . . ?
C1A Os1A C10A 126.09(11) . . ?
C1A Os1A C11A 98.11(11) . . ?
C1A Os1A C12A 92.70(11) . . ?
C1A Os1A C13A 114.38(11) . . ?
C1A Os1A C14A 151.24(11) . . ?
C1A Os1A C15A 163.55(11) . . ?
C10A Os1A Cl1A 91.35(8) . . ?
C10A Os1A C14A 67.43(11) . . ?
C10A Os1A C15A 37.54(10) . . ?
C11A Os1A Cl1A 115.87(8) . . ?
C11A Os1A C10A 37.34(10) . . ?
C11A Os1A C14A 79.44(10) . . ?
C11A Os1A C15A 66.73(10) . . ?
C12A Os1A Cl1A 153.71(8) . . ?
C12A Os1A C10A 68.60(11) . . ?
C12A Os1A C11A 38.38(10) . . ?
C12A Os1A C13A 38.24(10) . . ?
C12A Os1A C14A 67.46(11) . . ?
C12A Os1A C15A 79.31(11) . . ?
C13A Os1A Cl1A 159.17(8) . . ?
C13A Os1A C10A 81.89(11) . . ?
C13A Os1A C11A 69.27(11) . . ?
C13A Os1A C14A 37.77(10) . . ?
C13A Os1A C15A 67.50(11) . . ?
C14A Os1A Cl1A 121.58(8) . . ?
C14A Os1A C15A 36.32(10) . . ?
C15A Os1A Cl1A 95.27(8) . . ?
C8A S1A C9A 90.13(15) . . ?
C7A N1A Os1A 117.55(19) . . ?
C9A N1A Os1A 129.4(2) . . ?
C9A N1A C7A 113.0(3) . . ?
C2A C1A Os1A 127.6(2) . . ?
C6A C1A Os1A 116.3(2) . . ?
C6A C1A C2A 116.2(3) . . ?
C1A C2A H2A 118.7 . . ?
C3A C2A C1A 122.6(3) . . ?
C3A C2A H2A 118.7 . . ?
C2A C3A C20A 120.4(3) . . ?
C4A C3A C2A 118.5(3) . . ?
C4A C3A C20A 121.1(3) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A C3A 120.9(3) . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0(3) . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C7A 114.9(3) . . ?
C5A C6A C1A 121.8(3) . . ?
C5A C6A C7A 123.3(3) . . ?
N1A C7A C6A 113.9(3) . . ?
C8A C7A N1A 112.5(3) . . ?
C8A C7A C6A 133.6(3) . . ?
S1A C8A H8A 124.5 . . ?
C7A C8A S1A 111.0(2) . . ?
C7A C8A H8A 124.5 . . ?
S1A C9A H9A 123.3 . . ?
N1A C9A S1A 113.3(2) . . ?
N1A C9A H9A 123.3 . . ?
C11A C10A Os1A 70.25(16) . . ?
C11A C10A C15A 118.2(3) . . ?
C11A C10A C16A 123.4(3) . . ?
C15A C10A Os1A 72.75(17) . . ?
C15A C10A C16A 118.4(3) . . ?
C16A C10A Os1A 130.0(2) . . ?
Os1A C11A H11A 131.1 . . ?
C10A C11A Os1A 72.40(17) . . ?
C10A C11A H11A 119.8 . . ?
C10A C11A C12A 120.4(3) . . ?
C12A C11A Os1A 69.45(16) . . ?
C12A C11A H11A 119.8 . . ?
Os1A C12A H12A 128.9 . . ?
C11A C12A Os1A 72.17(16) . . ?
C11A C12A H12A 119.2 . . ?
C13A C12A Os1A 72.15(16) . . ?
C13A C12A C11A 121.6(3) . . ?
C13A C12A H12A 119.2 . . ?
C12A C13A Os1A 69.61(16) . . ?
C12A C13A C14A 117.4(3) . . ?
C12A C13A C19A 122.3(3) . . ?
C14A C13A Os1A 73.05(17) . . ?
C14A C13A C19A 120.2(3) . . ?
C19A C13A Os1A 126.4(2) . . ?
Os1A C14A H14A 131.9 . . ?
C13A C14A Os1A 69.18(15) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A Os1A 72.61(17) . . ?
C15A C14A C13A 121.3(3) . . ?
C15A C14A H14A 119.4 . . ?
Os1A C15A H15A 132.9 . . ?
C10A C15A Os1A 69.71(16) . . ?
C10A C15A H15A 119.5 . . ?
C14A C15A Os1A 71.08(17) . . ?
C14A C15A C10A 121.0(3) . . ?
C14A C15A H15A 119.5 . . ?
C10A C16A H16C 107.8 . . ?
C10A C16A C17A 113.5(3) . . ?
C10A C16A C18A 109.2(3) . . ?
C17A C16A H16C 107.8 . . ?
C18A C16A H16C 107.8 . . ?
C18A C16A C17A 110.7(3) . . ?
C16A C17A H17G 109.5 . . ?
C16A C17A H17H 109.5 . . ?
C16A C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C16A C18A H18G 109.5 . . ?
C16A C18A H18H 109.5 . . ?
C16A C18A H18I 109.5 . . ?
H18G C18A H18H 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C13A C19A H19D 109.5 . . ?
C13A C19A H19E 109.5 . . ?
C13A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C3A C20A H20D 109.5 . . ?
C3A C20A H20E 109.5 . . ?
C3A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1B Os1B Cl1B 84.54(6) . . ?
N1B Os1B C10B 105.75(9) . . ?
N1B Os1B C11B 140.18(10) . . ?
N1B Os1B C12B 170.86(9) . . ?
N1B Os1B C13B 136.26(10) . . ?
N1B Os1B C14B 104.90(9) . . ?
N1B Os1B C15B 91.52(9) . . ?
C1B Os1B Cl1B 84.58(8) . . ?
C1B Os1B N1B 77.58(10) . . ?
C1B Os1B C10B 101.33(10) . . ?
C1B Os1B C11B 91.92(10) . . ?
C1B Os1B C12B 110.34(11) . . ?
C1B Os1B C13B 144.61(10) . . ?
C1B Os1B C14B 169.74(10) . . ?
C1B Os1B C15B 133.57(11) . . ?
C10B Os1B Cl1B 168.97(7) . . ?
C10B Os1B C13B 81.26(10) . . ?
C10B Os1B C14B 68.42(10) . . ?
C11B Os1B Cl1B 133.17(8) . . ?
C11B Os1B C10B 38.25(10) . . ?
C11B Os1B C12B 37.96(10) . . ?
C11B Os1B C13B 68.16(10) . . ?
C11B Os1B C14B 79.82(10) . . ?
C11B Os1B C15B 68.12(10) . . ?
C12B Os1B Cl1B 100.47(7) . . ?
C12B Os1B C10B 68.80(10) . . ?
C12B Os1B C13B 37.30(10) . . ?
C12B Os1B C14B 66.49(10) . . ?
C13B Os1B Cl1B 88.53(7) . . ?
C13B Os1B C14B 36.58(10) . . ?
C14B Os1B Cl1B 105.49(8) . . ?
C15B Os1B Cl1B 139.81(8) . . ?
C15B Os1B C10B 38.22(10) . . ?
C15B Os1B C12B 79.71(10) . . ?
C15B Os1B C13B 67.21(10) . . ?
C15B Os1B C14B 37.33(10) . . ?
C9B S1B C8B 90.09(13) . . ?
C7B N1B Os1B 117.48(17) . . ?
C9B N1B Os1B 129.84(19) . . ?
C9B N1B C7B 112.5(2) . . ?
C2B C1B Os1B 127.4(2) . . ?
C2B C1B C6B 115.8(2) . . ?
C6B C1B Os1B 116.8(2) . . ?
C1B C2B H2B 118.2 . . ?
C3B C2B C1B 123.6(3) . . ?
C3B C2B H2B 118.2 . . ?
C2B C3B C4B 118.1(3) . . ?
C2B C3B C20B 120.9(3) . . ?
C4B C3B C20B 121.0(3) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B C3B 120.3(3) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.5(3) . . ?
C6B C5B H5B 119.8 . . ?
C1B C6B C7B 114.0(2) . . ?
C5B C6B C1B 121.6(3) . . ?
C5B C6B C7B 124.4(2) . . ?
N1B C7B C6B 113.9(2) . . ?
C8B C7B N1B 112.1(2) . . ?
C8B C7B C6B 134.0(3) . . ?
S1B C8B H8B 124.2 . . ?
C7B C8B S1B 111.5(2) . . ?
C7B C8B H8B 124.3 . . ?
S1B C9B H9B 123.1 . . ?
N1B C9B S1B 113.7(2) . . ?
N1B C9B H9B 123.1 . . ?
C11B C10B Os1B 69.11(15) . . ?
C11B C10B C15B 116.0(3) . . ?
C11B C10B C16B 123.8(3) . . ?
C15B C10B Os1B 69.99(15) . . ?
C15B C10B C16B 120.2(3) . . ?
C16B C10B Os1B 132.50(18) . . ?
Os1B C11B H11B 127.8 . . ?
C10B C11B Os1B 72.64(15) . . ?
C10B C11B H11B 119.1 . . ?
C12B C11B Os1B 72.74(15) . . ?
C12B C11B C10B 121.8(3) . . ?
C12B C11B H11B 119.1 . . ?
Os1B C12B H12B 130.2 . . ?
C11B C12B Os1B 69.30(14) . . ?
C11B C12B H12B 119.5 . . ?
C11B C12B C13B 121.0(3) . . ?
C13B C12B Os1B 73.63(15) . . ?
C13B C12B H12B 119.5 . . ?
C12B C13B Os1B 69.07(15) . . ?
C12B C13B C19B 120.5(3) . . ?
C14B C13B Os1B 72.64(15) . . ?
C14B C13B C12B 119.0(3) . . ?
C14B C13B C19B 120.3(3) . . ?
C19B C13B Os1B 127.13(18) . . ?
Os1B C14B H14B 134.4 . . ?
C13B C14B Os1B 70.78(16) . . ?
C13B C14B H14B 120.7 . . ?
C13B C14B C15B 118.6(3) . . ?
C15B C14B Os1B 67.29(15) . . ?
C15B C14B H14B 120.7 . . ?
Os1B C15B H15B 126.6 . . ?
C10B C15B Os1B 71.79(15) . . ?
C10B C15B H15B 118.3 . . ?
C14B C15B Os1B 75.38(16) . . ?
C14B C15B C10B 123.4(3) . . ?
C14B C15B H15B 118.3 . . ?
C10B C16B H16B 107.4 . . ?
C10B C16B H16A 107.3 . . ?
C10B C16B C18B 115.4(6) . . ?
C10B C16B C17C 107.9(7) . . ?
C17B C16B C10B 109.5(5) . . ?
C17B C16B H16B 107.4 . . ?
C17B C16B C18B 109.3(6) . . ?
C18B C16B H16B 107.4 . . ?
C17C C16B H16A 107.3 . . ?
C18C C16B C10B 114.2(9) . . ?
C18C C16B H16A 107.3 . . ?
C18C C16B C17C 112.5(9) . . ?
C13B C19B H19A 109.5 . . ?
C13B C19B H19B 109.5 . . ?
C13B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C3B C20B H20A 109.5 . . ?
C3B C20B H20B 109.5 . . ?
C3B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C16B C18B H18A 109.5 . . ?
C16B C18B H18B 109.5 . . ?
C16B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C16B C17C H17D 109.5 . . ?
C16B C17C H17E 109.5 . . ?
C16B C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C16B C18C H18D 109.5 . . ?
C16B C18C H18E 109.5 . . ?
C16B C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1A N1A C7A C6A -3.0(3) . . . . ?
Os1A N1A C7A C8A 177.17(19) . . . . ?
Os1A N1A C9A S1A -177.58(13) . . . . ?
Os1A C1A C2A C3A 179.2(2) . . . . ?
Os1A C1A C6A C5A -178.8(2) . . . . ?
Os1A C1A C6A C7A 2.4(3) . . . . ?
Os1A C10A C11A C12A -52.2(2) . . . . ?
Os1A C10A C15A C14A 51.3(3) . . . . ?
Os1A C10A C16A C17A -68.8(4) . . . . ?
Os1A C10A C16A C18A 167.3(2) . . . . ?
Os1A C11A C12A C13A -54.9(2) . . . . ?
Os1A C12A C13A C14A -57.1(2) . . . . ?
Os1A C12A C13A C19A 120.9(3) . . . . ?
Os1A C13A C14A C15A -52.8(3) . . . . ?
Os1A C14A C15A C10A -50.7(3) . . . . ?
N1A C7A C8A S1A 1.3(3) . . . . ?
C1A C2A C3A C4A -0.4(4) . . . . ?
C1A C2A C3A C20A 178.8(3) . . . . ?
C1A C6A C7A N1A 0.4(4) . . . . ?
C1A C6A C7A C8A -179.9(3) . . . . ?
C2A C1A C6A C5A 1.3(4) . . . . ?
C2A C1A C6A C7A -177.4(2) . . . . ?
C2A C3A C4A C5A 1.5(5) . . . . ?
C3A C4A C5A C6A -1.2(5) . . . . ?
C4A C5A C6A C1A -0.3(5) . . . . ?
C4A C5A C6A C7A 178.4(3) . . . . ?
C5A C6A C7A N1A -178.4(3) . . . . ?
C5A C6A C7A C8A 1.4(5) . . . . ?
C6A C1A C2A C3A -1.0(4) . . . . ?
C6A C7A C8A S1A -178.5(3) . . . . ?
C7A N1A C9A S1A 0.5(3) . . . . ?
C8A S1A C9A N1A 0.2(2) . . . . ?
C9A S1A C8A C7A -0.9(2) . . . . ?
C9A N1A C7A C6A 178.7(2) . . . . ?
C9A N1A C7A C8A -1.2(4) . . . . ?
C10A C11A C12A Os1A 53.5(2) . . . . ?
C10A C11A C12A C13A -1.4(4) . . . . ?
C11A C10A C15A Os1A -55.4(2) . . . . ?
C11A C10A C15A C14A -4.1(4) . . . . ?
C11A C10A C16A C17A 22.6(4) . . . . ?
C11A C10A C16A C18A -101.3(3) . . . . ?
C11A C12A C13A Os1A 54.9(2) . . . . ?
C11A C12A C13A C14A -2.2(4) . . . . ?
C11A C12A C13A C19A 175.8(3) . . . . ?
C12A C13A C14A Os1A 55.4(2) . . . . ?
C12A C13A C14A C15A 2.6(4) . . . . ?
C13A C14A C15A Os1A 51.2(3) . . . . ?
C13A C14A C15A C10A 0.5(4) . . . . ?
C15A C10A C11A Os1A 56.6(2) . . . . ?
C15A C10A C11A C12A 4.5(4) . . . . ?
C15A C10A C16A C17A -159.5(3) . . . . ?
C15A C10A C16A C18A 76.5(3) . . . . ?
C16A C10A C11A Os1A -125.5(3) . . . . ?
C16A C10A C11A C12A -177.7(3) . . . . ?
C16A C10A C15A Os1A 126.6(3) . . . . ?
C16A C10A C15A C14A 177.9(3) . . . . ?
C19A C13A C14A Os1A -122.7(3) . . . . ?
C19A C13A C14A C15A -175.4(3) . . . . ?
C20A C3A C4A C5A -177.7(3) . . . . ?
Os1B N1B C7B C6B -6.0(3) . . . . ?
Os1B N1B C7B C8B 173.84(19) . . . . ?
Os1B N1B C9B S1B -173.36(13) . . . . ?
Os1B C1B C2B C3B -175.4(2) . . . . ?
Os1B C1B C6B C5B 176.9(2) . . . . ?
Os1B C1B C6B C7B -1.6(3) . . . . ?
Os1B C10B C11B C12B -55.9(2) . . . . ?
Os1B C10B C15B C14B 57.6(2) . . . . ?
Os1B C10B C16B C17B -166.2(7) . . . . ?
Os1B C10B C16B C18B -42.4(7) . . . . ?
Os1B C10B C16B C17C 168.9(8) . . . . ?
Os1B C10B C16B C18C -65.2(10) . . . . ?
Os1B C11B C12B C13B -54.7(2) . . . . ?
Os1B C12B C13B C14B -54.7(2) . . . . ?
Os1B C12B C13B C19B 121.6(2) . . . . ?
Os1B C13B C14B C15B -49.1(2) . . . . ?
Os1B C14B C15B C10B -56.0(2) . . . . ?
N1B C7B C8B S1B 1.3(3) . . . . ?
C1B C2B C3B C4B -2.2(4) . . . . ?
C1B C2B C3B C20B 176.1(3) . . . . ?
C1B C6B C7B N1B 4.8(3) . . . . ?
C1B C6B C7B C8B -175.0(3) . . . . ?
C2B C1B C6B C5B -1.7(4) . . . . ?
C2B C1B C6B C7B 179.7(2) . . . . ?
C2B C3B C4B C5B -0.2(4) . . . . ?
C3B C4B C5B C6B 1.5(4) . . . . ?
C4B C5B C6B C1B -0.4(4) . . . . ?
C4B C5B C6B C7B 177.9(3) . . . . ?
C5B C6B C7B N1B -173.7(3) . . . . ?
C5B C6B C7B C8B 6.6(5) . . . . ?
C6B C1B C2B C3B 3.1(4) . . . . ?
C6B C7B C8B S1B -178.9(3) . . . . ?
C7B N1B C9B S1B 2.0(3) . . . . ?
C8B S1B C9B N1B -1.1(2) . . . . ?
C9B S1B C8B C7B -0.2(2) . . . . ?
C9B N1B C7B C6B 178.0(2) . . . . ?
C9B N1B C7B C8B -2.2(3) . . . . ?
C10B C11B C12B Os1B 55.9(2) . . . . ?
C10B C11B C12B C13B 1.2(4) . . . . ?
C11B C10B C15B Os1B -53.2(2) . . . . ?
C11B C10B C15B C14B 4.5(4) . . . . ?
C11B C10B C16B C17B -74.4(8) . . . . ?
C11B C10B C16B C18B 49.4(7) . . . . ?
C11B C10B C16B C17C -99.2(8) . . . . ?
C11B C10B C16B C18C 26.7(10) . . . . ?
C11B C12B C13B Os1B 52.7(2) . . . . ?
C11B C12B C13B C14B -2.0(4) . . . . ?
C11B C12B C13B C19B 174.3(2) . . . . ?
C12B C13B C14B Os1B 53.0(2) . . . . ?
C12B C13B C14B C15B 3.9(4) . . . . ?
C13B C14B C15B Os1B 50.6(2) . . . . ?
C13B C14B C15B C10B -5.4(4) . . . . ?
C15B C10B C11B Os1B 53.6(2) . . . . ?
C15B C10B C11B C12B -2.3(4) . . . . ?
C15B C10B C16B C17B 104.0(7) . . . . ?
C15B C10B C16B C18B -132.2(6) . . . . ?
C15B C10B C16B C17C 79.1(8) . . . . ?
C15B C10B C16B C18C -154.9(10) . . . . ?
C16B C10B C11B Os1B -127.9(2) . . . . ?
C16B C10B C11B C12B 176.1(2) . . . . ?
C16B C10B C15B Os1B 128.3(2) . . . . ?
C16B C10B C15B C14B -174.0(2) . . . . ?
C19B C13B C14B Os1B -123.4(2) . . . . ?
C19B C13B C14B C15B -172.4(2) . . . . ?
C20B C3B C4B C5B -178.5(3) . . . . ?

