# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_sa-02
_database_code_depnum_ccdc_archive 'CCDC 2052798'
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H76 Cl12 N8 Ru4 S4'
_chemical_formula_weight         1963.28

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.4729(2)
_cell_length_b                   11.1879(2)
_cell_length_c                   9.71000(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1898.16(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33838
_cell_measurement_theta_min      1.8150
_cell_measurement_theta_max      27.3080

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.360
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42451
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.162
_diffrn_reflns_theta_max         27.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4133
_reflns_number_gt                3999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+0.4002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1776 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4133
_refine_ls_number_parameters     224
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.61487(2) 0.46798(2) 0.53272(3) 0.02546(7) Uani 1 1 d . . . . .
Cl1 Cl 0.67261(4) 0.27131(7) 0.55911(9) 0.03549(19) Uani 1 1 d . . . . .
S1 S 0.37548(4) 0.26076(7) 0.56147(9) 0.03120(19) Uani 1 1 d . . . . .
Cl2 Cl 0.60316(5) 0.46680(8) 0.78339(10) 0.0379(2) Uani 1 1 d . . . . .
N2 N 0.50790(14) 0.2246(2) 0.6706(3) 0.0293(6) Uani 1 1 d . . . . .
H2 H 0.555752 0.230055 0.690356 0.035 Uiso 1 1 calc R U . . .
N1 N 0.50644(15) 0.3855(2) 0.5169(3) 0.0309(6) Uani 1 1 d . . . . .
C15 C 0.5951(2) 0.5427(3) 0.3315(4) 0.0339(8) Uani 1 1 d . . . . .
H15 H 0.560129 0.520259 0.264199 0.041 Uiso 1 1 calc R U . . .
C009 C 0.46039(18) 0.1402(3) 0.7302(3) 0.0280(7) Uani 1 1 d . . . . .
C1 C 0.47318(16) 0.2982(3) 0.5786(3) 0.0261(6) Uani 1 1 d . . . . .
C16 C 0.5732(2) 0.6285(3) 0.4324(4) 0.0348(7) Uani 1 1 d . . . . .
H16 H 0.524447 0.661722 0.428272 0.042 Uiso 1 1 calc R U . . .
C2 C 0.38475(16) 0.1465(3) 0.6842(3) 0.0277(7) Uani 1 1 d . . . . .
C4 C 0.3501(2) -0.0133(4) 0.8316(4) 0.0422(9) Uani 1 1 d . . . . .
H4 H 0.313485 -0.065641 0.866037 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4797(2) 0.0550(3) 0.8267(4) 0.0395(8) Uani 1 1 d . . . . .
C13 C 0.7201(2) 0.5296(3) 0.4387(5) 0.0399(9) Uani 1 1 d . . . . .
H13 H 0.769290 0.497915 0.441726 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6686(2) 0.4913(3) 0.3315(4) 0.0356(8) Uani 1 1 d . . . . .
C7 C 0.5981(3) 0.7495(4) 0.6474(5) 0.0557(10) Uani 1 1 d . . . . .
H7A H 0.545373 0.735195 0.669490 0.084 Uiso 1 1 calc R U . . .
H7B H 0.604050 0.829946 0.614732 0.084 Uiso 1 1 calc R U . . .
H7C H 0.628928 0.738160 0.728210 0.084 Uiso 1 1 calc R U . . .
C12 C 0.69829(18) 0.6126(3) 0.5375(5) 0.0422(7) Uani 1 1 d . . . . .
H12 H 0.733212 0.635318 0.604923 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4253(3) -0.0231(3) 0.8768(5) 0.0458(10) Uani 1 1 d . . . . .
H5 H 0.438764 -0.081666 0.940220 0.055 Uiso 1 1 calc R U . . .
C11 C 0.62310(17) 0.6642(3) 0.5381(6) 0.0388(7) Uani 1 1 d . . . . .
C8 C 0.6924(2) 0.3957(3) 0.2302(4) 0.0432(9) Uani 1 1 d . . . . .
H8 H 0.726170 0.339919 0.278758 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3286(2) 0.0724(3) 0.7367(4) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.277836 0.079933 0.708985 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6266(3) 0.3249(5) 0.1734(6) 0.0633(13) Uani 1 1 d . . . . .
H10A H 0.599879 0.286449 0.247619 0.095 Uiso 1 1 calc R U . . .
H10B H 0.645504 0.265601 0.110694 0.095 Uiso 1 1 calc R U . . .
H10C H 0.592188 0.377542 0.125724 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7384(3) 0.4521(4) 0.1137(5) 0.0629(13) Uani 1 1 d . . . . .
H9A H 0.705442 0.501545 0.058847 0.094 Uiso 1 1 calc R U . . .
H9B H 0.760040 0.390364 0.057187 0.094 Uiso 1 1 calc R U . . .
H9C H 0.778789 0.500056 0.151813 0.094 Uiso 1 1 calc R U . . .
H1 H 0.483(2) 0.406(4) 0.467(4) 0.032(12) Uiso 1 1 d . . . . .
Cl3 Cl 0.57356(7) 0.04994(13) 0.88558(17) 0.0778(4) Uani 1 1 d . . . . .


_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 N1 2.113(3) . ?
Ru1 C15 2.153(3) . ?
Ru1 C13 2.166(4) . ?
Ru1 C16 2.169(3) . ?
Ru1 C12 2.179(3) . ?
Ru1 C14 2.184(3) . ?
Ru1 C11 2.200(3) . ?
Ru1 Cl1 2.4341(8) . ?
Ru1 Cl2 2.4426(10) . ?
S1 C2 1.755(3) . ?
S1 C1 1.766(3) . ?
N2 C1 1.358(4) . ?
N2 C009 1.384(4) . ?
N2 H2 0.8600 . ?
N1 C1 1.284(4) . ?
N1 H1 0.68(4) . ?
C15 C14 1.407(5) . ?
C15 C16 1.423(5) . ?
C15 H15 0.9300 . ?
C009 C6 1.379(5) . ?
C009 C2 1.397(4) . ?
C16 C11 1.405(6) . ?
C16 H16 0.9300 . ?
C2 C3 1.383(5) . ?
C4 C3 1.383(5) . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C6 C5 1.380(6) . ?
C6 Cl3 1.737(4) . ?
C13 C12 1.389(6) . ?
C13 C14 1.442(6) . ?
C13 H13 0.9300 . ?
C14 C8 1.512(5) . ?
C7 C11 1.493(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 C11 1.435(5) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C8 C10 1.501(6) . ?
C8 C9 1.525(5) . ?
C8 H8 0.9800 . ?
C3 H3 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 C15 87.72(13) . . ?
N1 Ru1 C13 150.43(15) . . ?
C15 Ru1 C13 68.27(15) . . ?
N1 Ru1 C16 91.60(12) . . ?
C15 Ru1 C16 38.46(14) . . ?
C13 Ru1 C16 80.35(14) . . ?
N1 Ru1 C12 157.81(12) . . ?
C15 Ru1 C12 80.68(16) . . ?
C13 Ru1 C12 37.29(16) . . ?
C16 Ru1 C12 67.63(13) . . ?
N1 Ru1 C14 111.88(13) . . ?
C15 Ru1 C14 37.85(14) . . ?
C13 Ru1 C14 38.71(15) . . ?
C16 Ru1 C14 69.12(14) . . ?
C12 Ru1 C14 69.07(17) . . ?
N1 Ru1 C11 119.74(11) . . ?
C15 Ru1 C11 69.16(17) . . ?
C13 Ru1 C11 68.70(14) . . ?
C16 Ru1 C11 37.50(16) . . ?
C12 Ru1 C11 38.25(12) . . ?
C14 Ru1 C11 82.75(17) . . ?
N1 Ru1 Cl1 89.11(8) . . ?
C15 Ru1 Cl1 120.88(10) . . ?
C13 Ru1 Cl1 88.87(10) . . ?
C16 Ru1 Cl1 159.22(11) . . ?
C12 Ru1 Cl1 113.08(9) . . ?
C14 Ru1 Cl1 91.38(10) . . ?
C11 Ru1 Cl1 150.72(9) . . ?
N1 Ru1 Cl2 89.70(9) . . ?
C15 Ru1 Cl2 153.23(11) . . ?
C13 Ru1 Cl2 119.54(12) . . ?
C16 Ru1 Cl2 115.08(10) . . ?
C12 Ru1 Cl2 92.22(14) . . ?
C14 Ru1 Cl2 158.20(10) . . ?
C11 Ru1 Cl2 89.28(14) . . ?
Cl1 Ru1 Cl2 85.70(3) . . ?
C2 S1 C1 91.12(14) . . ?
C1 N2 C009 114.9(3) . . ?
C1 N2 H2 122.6 . . ?
C009 N2 H2 122.6 . . ?
C1 N1 Ru1 134.8(2) . . ?
C1 N1 H1 108(3) . . ?
Ru1 N1 H1 117(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 Ru1 72.3(2) . . ?
C16 C15 Ru1 71.4(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
Ru1 C15 H15 129.7 . . ?
C6 C009 N2 127.5(3) . . ?
C6 C009 C2 119.0(3) . . ?
N2 C009 C2 113.5(3) . . ?
N1 C1 N2 124.4(3) . . ?
N1 C1 S1 125.0(2) . . ?
N2 C1 S1 110.5(2) . . ?
C11 C16 C15 121.8(3) . . ?
C11 C16 Ru1 72.48(19) . . ?
C15 C16 Ru1 70.16(19) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
Ru1 C16 H16 131.2 . . ?
C3 C2 C009 121.6(3) . . ?
C3 C2 S1 128.4(3) . . ?
C009 C2 S1 110.0(2) . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C009 C6 C5 120.5(4) . . ?
C009 C6 Cl3 118.5(3) . . ?
C5 C6 Cl3 120.9(3) . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 Ru1 71.8(2) . . ?
C14 C13 Ru1 71.3(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
Ru1 C13 H13 130.5 . . ?
C15 C14 C13 116.6(3) . . ?
C15 C14 C8 122.7(3) . . ?
C13 C14 C8 120.6(3) . . ?
C15 C14 Ru1 69.9(2) . . ?
C13 C14 Ru1 70.0(2) . . ?
C8 C14 Ru1 128.0(2) . . ?
C11 C7 H7A 109.5 . . ?
C11 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C11 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 Ru1 70.86(19) . . ?
C11 C12 Ru1 71.70(16) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
Ru1 C12 H12 131.1 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C16 C11 C12 116.9(4) . . ?
C16 C11 C7 121.3(3) . . ?
C12 C11 C7 121.8(4) . . ?
C16 C11 Ru1 70.03(19) . . ?
C12 C11 Ru1 70.05(17) . . ?
C7 C11 Ru1 129.5(3) . . ?
C10 C8 C14 113.7(3) . . ?
C10 C8 C9 110.5(4) . . ?
C14 C8 C9 109.5(3) . . ?
C10 C8 H8 107.6 . . ?
C14 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C1 N2 C009 C6 -179.6(3) . . . . ?
C1 N2 C009 C2 -0.1(4) . . . . ?
Ru1 N1 C1 N2 -6.9(5) . . . . ?
Ru1 N1 C1 S1 170.33(18) . . . . ?
C009 N2 C1 N1 176.8(3) . . . . ?
C009 N2 C1 S1 -0.8(3) . . . . ?
C2 S1 C1 N1 -176.4(3) . . . . ?
C2 S1 C1 N2 1.1(2) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
Ru1 C15 C16 C11 53.1(3) . . . . ?
C14 C15 C16 Ru1 -54.3(3) . . . . ?
C6 C009 C2 C3 2.2(5) . . . . ?
N2 C009 C2 C3 -177.3(3) . . . . ?
C6 C009 C2 S1 -179.5(3) . . . . ?
N2 C009 C2 S1 0.9(3) . . . . ?
C1 S1 C2 C3 176.9(3) . . . . ?
C1 S1 C2 C009 -1.1(2) . . . . ?
N2 C009 C6 C5 179.7(4) . . . . ?
C2 C009 C6 C5 0.3(5) . . . . ?
N2 C009 C6 Cl3 0.7(5) . . . . ?
C2 C009 C6 Cl3 -178.7(3) . . . . ?
C16 C15 C14 C13 0.1(5) . . . . ?
Ru1 C15 C14 C13 -53.8(3) . . . . ?
C16 C15 C14 C8 176.9(3) . . . . ?
Ru1 C15 C14 C8 123.0(3) . . . . ?
C16 C15 C14 Ru1 53.9(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
Ru1 C13 C14 C15 53.7(3) . . . . ?
C12 C13 C14 C8 -176.5(3) . . . . ?
Ru1 C13 C14 C8 -123.1(3) . . . . ?
C12 C13 C14 Ru1 -53.4(3) . . . . ?
C14 C13 C12 C11 0.2(5) . . . . ?
Ru1 C13 C12 C11 -53.0(3) . . . . ?
C14 C13 C12 Ru1 53.1(3) . . . . ?
C009 C6 C5 C4 -1.6(6) . . . . ?
Cl3 C6 C5 C4 177.4(3) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C15 C16 C11 C12 1.7(5) . . . . ?
Ru1 C16 C11 C12 53.8(3) . . . . ?
C15 C16 C11 C7 -176.9(3) . . . . ?
Ru1 C16 C11 C7 -124.8(4) . . . . ?
C15 C16 C11 Ru1 -52.1(3) . . . . ?
C13 C12 C11 C16 -1.2(5) . . . . ?
Ru1 C12 C11 C16 -53.8(3) . . . . ?
C13 C12 C11 C7 177.4(4) . . . . ?
Ru1 C12 C11 C7 124.8(4) . . . . ?
C13 C12 C11 Ru1 52.6(3) . . . . ?
C15 C14 C8 C10 -24.6(5) . . . . ?
C13 C14 C8 C10 152.0(4) . . . . ?
Ru1 C14 C8 C10 64.5(4) . . . . ?
C15 C14 C8 C9 99.5(4) . . . . ?
C13 C14 C8 C9 -83.8(4) . . . . ?
Ru1 C14 C8 C9 -171.4(3) . . . . ?
C5 C4 C3 C2 1.9(6) . . . . ?
C009 C2 C3 C4 -3.3(5) . . . . ?
S1 C2 C3 C4 178.8(3) . . . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_ov_sa15
_database_code_depnum_ccdc_archive 'CCDC 2058579'
_audit_update_record             
;
2021-01-23 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H19 Cl2 F N2 Ru S'
_chemical_formula_sum            'C17 H19 Cl2 F N2 Ru S'
_chemical_formula_weight         474.37
_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                   13.4970(3)
_cell_length_b                   7.3836(2)
_cell_length_c                   21.9509(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.312(2)
_cell_angle_gamma                90
_cell_volume                     2109.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15345
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      1.9190
_cell_measurement_theta_max      25.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_min  0.53111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59877
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3580
_reflns_number_total             4588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.035
_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)+(0.0354P)²+4.9287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N2(H2A,H2B)
2.b Ternary CH refined with riding coordinates:
 C14(H14)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C9(H9), C10(H10), C6(H6), C3(H3), C5(H5)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ru1 Ru 0.20047(2) 0.65475(4) 0.53670(2) 0.03605(11) Uani 1 1 d . . . . .
Cl1 Cl 0.22382(8) 0.37853(14) 0.59909(5) 0.0478(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18432(8) 0.44737(16) 0.44835(5) 0.0505(3) Uani 1 1 d . . . . .
S1 S 0.56209(8) 0.67146(18) 0.58030(6) 0.0560(3) Uani 1 1 d . . . . .
N1 N 0.3626(2) 0.6669(5) 0.54047(16) 0.0421(8) Uani 1 1 d . . . . .
F1 F 0.5399(2) 0.9008(5) 0.35622(17) 0.0902(11) Uani 1 1 d . . . . .
N2 N 0.4333(3) 0.5704(6) 0.64619(18) 0.0620(11) Uani 1 1 d . . . . .
H2A H 0.447315 0.655491 0.674400 0.074 Uiso 1 1 d R U . . .
H2B H 0.371105 0.533120 0.642670 0.074 Uiso 1 1 d R U . . .
C8 C 0.1594(3) 0.8074(5) 0.6120(2) 0.0413(10) Uani 1 1 d . . . . .
C7 C 0.3992(3) 0.7320(6) 0.4902(2) 0.0422(10) Uani 1 1 d . . . . .
C13 C 0.0726(3) 0.7133(6) 0.5756(2) 0.0438(10) Uani 1 1 d . . . . .
H13 H 0.037127 0.636549 0.596008 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0385(3) 0.7316(6) 0.5105(2) 0.0467(10) Uani 1 1 d . . . . .
H12 H -0.018694 0.667090 0.488081 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2108(3) 0.9207(6) 0.5799(2) 0.0445(10) Uani 1 1 d . . . . .
H9 H 0.268410 0.983962 0.602529 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0910(3) 0.8494(6) 0.4778(2) 0.0462(10) Uani 1 1 d . . . . .
C1 C 0.4398(3) 0.6336(6) 0.5897(2) 0.0469(10) Uani 1 1 d . . . . .
C10 C 0.1768(3) 0.9416(6) 0.5129(2) 0.0490(11) Uani 1 1 d . . . . .
H10 H 0.212598 1.018092 0.492612 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5068(3) 0.7403(6) 0.5037(2) 0.0485(11) Uani 1 1 d . . . . .
C14 C 0.1922(4) 0.7784(7) 0.6830(2) 0.0551(12) Uani 1 1 d . . . . .
H14 H 0.200876 0.647877 0.690560 0.066 Uiso 1 1 calc R U . . .
C4 C 0.4948(4) 0.8447(7) 0.4019(3) 0.0633(14) Uani 1 1 d . . . . .
C6 C 0.3407(4) 0.7826(7) 0.4318(2) 0.0543(12) Uani 1 1 d . . . . .
H6 H 0.269382 0.777660 0.422646 0.065 Uiso 1 1 calc R U . . .
C3 C 0.5554(4) 0.7962(7) 0.4592(3) 0.0595(13) Uani 1 1 d . . . . .
H3 H 0.626654 0.800458 0.468103 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0550(4) 0.8626(8) 0.4073(2) 0.0654(14) Uani 1 1 d . . . . .
H17A H 0.095572 0.950949 0.392632 0.098 Uiso 1 1 calc R U . . .
H17B H -0.015831 0.898471 0.395134 0.098 Uiso 1 1 calc R U . . .
H17C H 0.062331 0.746947 0.389010 0.098 Uiso 1 1 calc R U . . .
C5 C 0.3880(4) 0.8417(7) 0.3862(3) 0.0629(13) Uani 1 1 d . . . . .
H5 H 0.349362 0.877970 0.346496 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2946(4) 0.8701(9) 0.7152(2) 0.0777(17) Uani 1 1 d . . . . .
H15A H 0.347112 0.826321 0.696762 0.117 Uiso 1 1 calc R U . . .
H15B H 0.312926 0.842462 0.759475 0.117 Uiso 1 1 calc R U . . .
H15C H 0.287801 0.998803 0.709429 0.117 Uiso 1 1 calc R U . . .
C16 C 0.1082(5) 0.8433(9) 0.7132(3) 0.086(2) Uani 1 1 d . . . . .
H16A H 0.100214 0.972098 0.708136 0.130 Uiso 1 1 calc R U . . .
H16B H 0.127335 0.813775 0.757324 0.130 Uiso 1 1 calc R U . . .
H16C H 0.044518 0.784738 0.692956 0.130 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 2.4303(11) . ?
Ru1 Cl2 2.4352(11) . ?
Ru1 N1 2.170(3) . ?
Ru1 C8 2.189(4) . ?
Ru1 C13 2.162(4) . ?
Ru1 C12 2.183(4) . ?
Ru1 C9 2.169(4) . ?
Ru1 C11 2.216(4) . ?
Ru1 C10 2.185(4) . ?
S1 C1 1.739(4) . ?
S1 C2 1.726(5) . ?
N1 C7 1.407(5) . ?
N1 C1 1.312(5) . ?
F1 C4 1.367(5) . ?
N2 H2A 0.8671 . ?
N2 H2B 0.8669 . ?
N2 C1 1.349(6) . ?
C8 C13 1.414(6) . ?
C8 C9 1.391(6) . ?
C8 C14 1.518(6) . ?
C7 C2 1.405(6) . ?
C7 C6 1.368(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.387(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.429(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.428(6) . ?
C11 C10 1.389(6) . ?
C11 C17 1.497(6) . ?
C10 H10 0.9300 . ?
C2 C3 1.375(7) . ?
C14 H14 0.9800 . ?
C14 C15 1.534(7) . ?
C14 C16 1.533(7) . ?
C4 C3 1.356(8) . ?
C4 C5 1.391(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(6) . ?
C3 H3 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 83.81(4) . . ?
N1 Ru1 Cl1 91.94(10) . . ?
N1 Ru1 Cl2 86.20(9) . . ?
N1 Ru1 C8 113.82(15) . . ?
N1 Ru1 C12 158.24(16) . . ?
N1 Ru1 C11 120.38(15) . . ?
N1 Ru1 C10 92.95(15) . . ?
C8 Ru1 Cl1 91.59(11) . . ?
C8 Ru1 Cl2 159.66(12) . . ?
C8 Ru1 C11 81.02(15) . . ?
C13 Ru1 Cl1 86.77(12) . . ?
C13 Ru1 Cl2 121.84(12) . . ?
C13 Ru1 N1 151.52(15) . . ?
C13 Ru1 C8 37.92(16) . . ?
C13 Ru1 C12 37.23(16) . . ?
C13 Ru1 C9 67.17(16) . . ?
C13 Ru1 C11 67.79(16) . . ?
C13 Ru1 C10 79.55(16) . . ?
C12 Ru1 Cl1 109.78(13) . . ?
C12 Ru1 Cl2 94.64(12) . . ?
C12 Ru1 C8 68.25(16) . . ?
C12 Ru1 C11 37.90(16) . . ?
C12 Ru1 C10 67.17(17) . . ?
C9 Ru1 Cl1 121.96(12) . . ?
C9 Ru1 Cl2 154.09(12) . . ?
C9 Ru1 N1 89.89(14) . . ?
C9 Ru1 C8 37.21(15) . . ?
C9 Ru1 C12 79.87(16) . . ?
C9 Ru1 C11 67.94(17) . . ?
C9 Ru1 C10 38.30(17) . . ?
C11 Ru1 Cl1 147.17(13) . . ?
C11 Ru1 Cl2 92.14(12) . . ?
C10 Ru1 Cl1 159.58(13) . . ?
C10 Ru1 Cl2 116.29(13) . . ?
C10 Ru1 C8 68.33(16) . . ?
C10 Ru1 C11 36.79(17) . . ?
C2 S1 C1 89.1(2) . . ?
C7 N1 Ru1 122.9(3) . . ?
C1 N1 Ru1 126.7(3) . . ?
C1 N1 C7 110.1(3) . . ?
H2A N2 H2B 108.5 . . ?
C1 N2 H2A 110.5 . . ?
C1 N2 H2B 109.0 . . ?
C13 C8 Ru1 70.0(2) . . ?
C13 C8 C14 118.9(4) . . ?
C9 C8 Ru1 70.6(2) . . ?
C9 C8 C13 117.4(4) . . ?
C9 C8 C14 123.7(4) . . ?
C14 C8 Ru1 129.7(3) . . ?
C2 C7 N1 114.0(4) . . ?
C6 C7 N1 126.3(4) . . ?
C6 C7 C2 119.7(4) . . ?
Ru1 C13 H13 129.4 . . ?
C8 C13 Ru1 72.1(2) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 Ru1 72.2(2) . . ?
C12 C13 C8 122.3(4) . . ?
C12 C13 H13 118.9 . . ?
Ru1 C12 H12 129.8 . . ?
C13 C12 Ru1 70.5(2) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C11 C12 Ru1 72.3(2) . . ?
C11 C12 H12 119.9 . . ?
Ru1 C9 H9 129.5 . . ?
C8 C9 Ru1 72.2(2) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 Ru1 71.4(2) . . ?
C10 C9 H9 119.4 . . ?
C12 C11 Ru1 69.8(2) . . ?
C12 C11 C17 119.4(4) . . ?
C10 C11 Ru1 70.4(2) . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C17 122.5(4) . . ?
C17 C11 Ru1 129.0(3) . . ?
N1 C1 S1 116.3(3) . . ?
N1 C1 N2 126.3(4) . . ?
N2 C1 S1 117.4(3) . . ?
Ru1 C10 H10 129.9 . . ?
C9 C10 Ru1 70.3(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 Ru1 72.8(3) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.6 . . ?
C7 C2 S1 110.4(3) . . ?
C3 C2 S1 128.0(4) . . ?
C3 C2 C7 121.6(5) . . ?
C8 C14 H14 107.6 . . ?
C8 C14 C15 113.2(4) . . ?
C8 C14 C16 110.6(4) . . ?
C15 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.0(5) . . ?
F1 C4 C5 117.2(5) . . ?
C3 C4 F1 119.0(5) . . ?
C3 C4 C5 123.8(5) . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 H3 121.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 C2 175.8(3) . . . . ?
Ru1 N1 C7 C6 -5.1(6) . . . . ?
Ru1 N1 C1 S1 -175.14(19) . . . . ?
Ru1 N1 C1 N2 6.1(7) . . . . ?
Ru1 C8 C13 C12 -54.3(4) . . . . ?
Ru1 C8 C9 C10 54.1(4) . . . . ?
Ru1 C8 C14 C15 85.7(5) . . . . ?
Ru1 C8 C14 C16 -150.4(4) . . . . ?
Ru1 C13 C12 C11 -54.6(3) . . . . ?
Ru1 C12 C11 C10 -53.0(3) . . . . ?
Ru1 C12 C11 C17 124.3(4) . . . . ?
Ru1 C9 C10 C11 54.6(4) . . . . ?
Ru1 C11 C10 C9 -53.4(4) . . . . ?
S1 C2 C3 C4 -179.8(4) . . . . ?
N1 C7 C2 S1 -1.4(5) . . . . ?
N1 C7 C2 C3 178.2(4) . . . . ?
N1 C7 C6 C5 -178.9(4) . . . . ?
F1 C4 C3 C2 -179.9(4) . . . . ?
F1 C4 C5 C6 179.1(5) . . . . ?
C8 C13 C12 Ru1 54.2(3) . . . . ?
C8 C13 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 Ru1 -54.5(4) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C7 N1 C1 S1 -1.4(5) . . . . ?
C7 N1 C1 N2 179.8(4) . . . . ?
C7 C2 C3 C4 0.7(7) . . . . ?
C7 C6 C5 C4 0.8(8) . . . . ?
C13 C8 C9 Ru1 -53.8(3) . . . . ?
C13 C8 C9 C10 0.3(6) . . . . ?
C13 C8 C14 C15 172.9(4) . . . . ?
C13 C8 C14 C16 -63.2(6) . . . . ?
C13 C12 C11 Ru1 53.8(3) . . . . ?
C13 C12 C11 C10 0.7(6) . . . . ?
C13 C12 C11 C17 178.0(4) . . . . ?
C12 C11 C10 Ru1 52.8(3) . . . . ?
C12 C11 C10 C9 -0.6(6) . . . . ?
C9 C8 C13 Ru1 54.1(3) . . . . ?
C9 C8 C13 C12 -0.2(6) . . . . ?
C9 C8 C14 C15 -6.4(6) . . . . ?
C9 C8 C14 C16 117.6(5) . . . . ?
C1 S1 C2 C7 0.5(3) . . . . ?
C1 S1 C2 C3 -179.1(5) . . . . ?
C1 N1 C7 C2 1.8(5) . . . . ?
C1 N1 C7 C6 -179.1(5) . . . . ?
C2 S1 C1 N1 0.5(4) . . . . ?
C2 S1 C1 N2 179.4(4) . . . . ?
C2 C7 C6 C5 0.2(7) . . . . ?
C14 C8 C13 Ru1 -125.1(3) . . . . ?
C14 C8 C13 C12 -179.5(4) . . . . ?
C14 C8 C9 Ru1 125.4(4) . . . . ?
C14 C8 C9 C10 179.5(4) . . . . ?
C6 C7 C2 S1 179.4(4) . . . . ?
C6 C7 C2 C3 -0.9(7) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C17 C11 C10 Ru1 -124.4(4) . . . . ?
C17 C11 C10 C9 -177.8(4) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.838 0.250 236.7 59.2 '2 methanol,2 water'
2 -0.250 -0.520 0.750 236.7 59.2 '2 methanol,2 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
