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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_KR963_AhMa
_audit_block_doi                 10.5517/ccdc.csd.cc23421d
_database_code_depnum_ccdc_archive 'CCDC 1940322'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2019.114175 2019
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Institute of Inorganic Chemistry, Wuerzburg University, Am Hubland, Wuerzburg
Germany
;
_audit_update_record             
;
2019-07-13 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_vrf_PLAT971_KR963_AhMa          
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Ru1             4.85 eA-3  
RESPONSE: It seems that this is caused by absorption correction as the 
2nd highest residual peak is placed near the Cl atom with similar
distance/direction. Also the negative residual density is located 
on in similar distance but opposite side of the Ru1 atom.
;
_vrf_PLAT097_KR963_AhMa          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.60 eA-3  
RESPONSE: see PLAT971 above.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H25 Cl N3 Ru S2, Cl'
_chemical_formula_sum            'C24 H25 Cl2 N3 Ru S2'
_chemical_formula_weight         591.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.2608(18)
_cell_length_b                   10.320(2)
_cell_length_c                   12.223(3)
_cell_angle_alpha                74.779(6)
_cell_angle_beta                 77.127(6)
_cell_angle_gamma                76.006(8)
_cell_volume                     1194.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9851
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.44


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_T_max  0.6478

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40484
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6942
_reflns_number_gt                6435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+3.6589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6942
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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 0.80025(2) 0.22293(2) 0.30759(2) 0.01730(6) Uani 1 1 d . . . . .
Cl1 Cl 0.74303(7) 0.11868(7) 0.50853(5) 0.02555(13) Uani 1 1 d . . . . .
Cl2 Cl 0.31056(7) 0.62495(7) 0.07585(6) 0.02771(14) Uani 1 1 d . . . . .
C1_1 C 0.9366(3) 0.0566(3) 0.2322(2) 0.0233(5) Uani 1 1 d . . . . .
C2_1 C 1.0035(3) 0.0926(3) 0.3062(2) 0.0248(5) Uani 1 1 d . . . . .
H2_1 H 1.040093 0.023354 0.365880 0.030 Uiso 1 1 calc R U . . .
C3_1 C 1.0174(3) 0.2298(3) 0.2934(2) 0.0246(5) Uani 1 1 d . . . . .
H3_1 H 1.063296 0.250746 0.344103 0.030 Uiso 1 1 calc R U . . .
C4_1 C 0.9635(3) 0.3354(3) 0.2058(2) 0.0240(5) Uani 1 1 d . . . . .
C5_1 C 0.8961(3) 0.3015(3) 0.1305(2) 0.0218(5) Uani 1 1 d . . . . .
H5_1 H 0.860486 0.370702 0.070293 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.8823(3) 0.1654(3) 0.1451(2) 0.0222(5) Uani 1 1 d . . . . .
H6_1 H 0.834909 0.145131 0.095062 0.027 Uiso 1 1 calc R U . . .
C7_1 C 0.9120(3) -0.0866(3) 0.2464(3) 0.0289(6) Uani 1 1 d . . . . .
H7_1 H 0.811523 -0.080177 0.255049 0.035 Uiso 1 1 calc R U . . .
C8_1 C 0.9590(4) -0.1844(4) 0.3524(4) 0.0461(9) Uani 1 1 d . . . . .
H8A_1 H 0.937054 -0.273939 0.359781 0.069 Uiso 1 1 calc R U . . .
H8B_1 H 0.912720 -0.148399 0.420638 0.069 Uiso 1 1 calc R U . . .
H8C_1 H 1.057753 -0.194263 0.345483 0.069 Uiso 1 1 calc R U . . .
C9_1 C 0.9800(4) -0.1415(3) 0.1385(3) 0.0379(7) Uani 1 1 d . . . . .
H9A_1 H 0.959861 -0.232192 0.147300 0.057 Uiso 1 1 calc R U . . .
H9B_1 H 1.078818 -0.148608 0.127602 0.057 Uiso 1 1 calc R U . . .
H9C_1 H 0.944898 -0.078960 0.071368 0.057 Uiso 1 1 calc R U . . .
C10_1 C 0.9728(4) 0.4817(3) 0.1934(3) 0.0340(7) Uani 1 1 d . . . . .
H10A_1 H 1.062902 0.496904 0.151134 0.051 Uiso 1 1 calc R U . . .
H10B_1 H 0.959327 0.501261 0.269845 0.051 Uiso 1 1 calc R U . . .
H10C_1 H 0.902324 0.542531 0.151167 0.051 Uiso 1 1 calc R U . . .
S1_2 S 0.59507(6) 0.16484(6) 0.29019(6) 0.01996(12) Uani 1 1 d . . . . .
C2_2 C 0.5087(2) 0.3088(3) 0.2143(2) 0.0184(5) Uani 1 1 d . . . . .
N3_2 N 0.4142(2) 0.3105(2) 0.15427(19) 0.0205(4) Uani 1 1 d . . . . .
H3_2 H 0.364742 0.391600 0.130492 0.025 Uiso 1 1 calc R U . . .
N4_2 N 0.5238(2) 0.4381(2) 0.2116(2) 0.0207(4) Uani 1 1 d . . . . .
H4_2 H 0.473(4) 0.499(4) 0.175(3) 0.025 Uiso 1 1 d . U . . .
C5_2 C 0.5759(3) 0.4775(3) 0.2892(2) 0.0188(5) Uani 1 1 d . . . . .
N6_2 N 0.6766(2) 0.4079(2) 0.34345(18) 0.0190(4) Uani 1 1 d . . . . .
S7_2 S 0.50339(7) 0.63873(7) 0.31632(6) 0.02223(13) Uani 1 1 d . . . . .
C8_2 C 0.6159(3) 0.6119(3) 0.4107(2) 0.0218(5) Uani 1 1 d . . . . .
C9_2 C 0.6998(3) 0.4823(3) 0.4161(2) 0.0206(5) Uani 1 1 d . . . . .
C10_2 C 0.7960(3) 0.4379(3) 0.4896(2) 0.0239(5) Uani 1 1 d . . . . .
H10_2 H 0.854347 0.350468 0.493973 0.029 Uiso 1 1 calc R U . . .
C11_2 C 0.8038(3) 0.5250(3) 0.5562(3) 0.0282(6) Uani 1 1 d . . . . .
H11_2 H 0.868160 0.496218 0.607147 0.034 Uiso 1 1 calc R U . . .
C12_2 C 0.7196(3) 0.6536(3) 0.5500(3) 0.0290(6) Uani 1 1 d . . . . .
H12_2 H 0.727307 0.710751 0.596795 0.035 Uiso 1 1 calc R U . . .
C13_2 C 0.6246(3) 0.6997(3) 0.4768(3) 0.0266(6) Uani 1 1 d . . . . .
H13_2 H 0.567568 0.787781 0.471936 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.3822(3) 0.1999(3) 0.1234(2) 0.0200(5) Uani 1 1 d . . . . .
C2_3 C 0.3656(3) 0.2204(3) 0.0097(2) 0.0283(6) Uani 1 1 d . . . . .
H2_3 H 0.376819 0.304488 -0.042901 0.034 Uiso 1 1 calc R U . . .
C3_3 C 0.3324(3) 0.1173(4) -0.0265(3) 0.0343(7) Uani 1 1 d . . . . .
H3_3 H 0.321514 0.130533 -0.104123 0.041 Uiso 1 1 calc R U . . .
C4_3 C 0.3152(3) -0.0046(3) 0.0507(3) 0.0336(7) Uani 1 1 d . . . . .
H4_3 H 0.295075 -0.076002 0.025478 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.3274(3) -0.0227(3) 0.1644(3) 0.0305(6) Uani 1 1 d . . . . .
H5_3 H 0.312490 -0.105544 0.217510 0.037 Uiso 1 1 calc R U . . .
C6_3 C 0.3613(3) 0.0795(3) 0.2019(2) 0.0237(5) Uani 1 1 d . . . . .
H6_3 H 0.369981 0.066766 0.280018 0.028 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 N6_2 2.113(2) . ?
Ru1 C6_1 2.154(3) . ?
Ru1 C2_1 2.191(3) . ?
Ru1 C5_1 2.197(3) . ?
Ru1 C1_1 2.202(3) . ?
Ru1 C3_1 2.213(3) . ?
Ru1 C4_1 2.226(3) . ?
Ru1 S1_2 2.3903(8) . ?
Ru1 Cl1 2.4105(8) . ?
C1_1 C2_1 1.416(4) . ?
C1_1 C6_1 1.428(4) . ?
C1_1 C7_1 1.518(4) . ?
C2_1 C3_1 1.422(4) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.414(4) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.421(4) . ?
C4_1 C10_1 1.502(4) . ?
C5_1 C6_1 1.406(4) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.513(5) . ?
C7_1 C9_1 1.529(5) . ?
C7_1 H7_1 1.0000 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
S1_2 C2_2 1.691(3) . ?
C2_2 N3_2 1.335(3) . ?
C2_2 N4_2 1.371(3) . ?
N3_2 C1_3 1.419(3) . ?
N3_2 H3_2 0.8800 . ?
N4_2 C5_2 1.373(3) . ?
N4_2 H4_2 0.82(4) . ?
C5_2 N6_2 1.311(3) . ?
C5_2 S7_2 1.735(3) . ?
N6_2 C9_2 1.406(3) . ?
S7_2 C8_2 1.735(3) . ?
C8_2 C13_2 1.392(4) . ?
C8_2 C9_2 1.398(4) . ?
C9_2 C10_2 1.398(3) . ?
C10_2 C11_2 1.388(4) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C12_2 1.391(4) . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.384(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C1_3 C6_3 1.386(4) . ?
C1_3 C2_3 1.393(4) . ?
C2_3 C3_3 1.391(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.383(5) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.383(5) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.395(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?

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
N6_2 Ru1 C6_1 129.91(9) . . ?
N6_2 Ru1 C2_1 145.19(10) . . ?
C6_1 Ru1 C2_1 67.68(10) . . ?
N6_2 Ru1 C5_1 99.02(9) . . ?
C6_1 Ru1 C5_1 37.70(10) . . ?
C2_1 Ru1 C5_1 79.96(10) . . ?
N6_2 Ru1 C1_1 167.66(10) . . ?
C6_1 Ru1 C1_1 38.27(10) . . ?
C2_1 Ru1 C1_1 37.60(10) . . ?
C5_1 Ru1 C1_1 68.81(10) . . ?
N6_2 Ru1 C3_1 109.67(10) . . ?
C6_1 Ru1 C3_1 79.80(10) . . ?
C2_1 Ru1 C3_1 37.66(11) . . ?
C5_1 Ru1 C3_1 67.13(10) . . ?
C1_1 Ru1 C3_1 68.27(10) . . ?
N6_2 Ru1 C4_1 90.16(10) . . ?
C6_1 Ru1 C4_1 67.92(10) . . ?
C2_1 Ru1 C4_1 67.77(11) . . ?
C5_1 Ru1 C4_1 37.46(10) . . ?
C1_1 Ru1 C4_1 81.28(10) . . ?
C3_1 Ru1 C4_1 37.14(10) . . ?
N6_2 Ru1 S1_2 86.31(6) . . ?
C6_1 Ru1 S1_2 85.27(7) . . ?
C2_1 Ru1 S1_2 127.83(8) . . ?
C5_1 Ru1 S1_2 105.33(7) . . ?
C1_1 Ru1 S1_2 94.82(8) . . ?
C3_1 Ru1 S1_2 162.91(8) . . ?
C4_1 Ru1 S1_2 141.37(8) . . ?
N6_2 Ru1 Cl1 87.95(6) . . ?
C6_1 Ru1 Cl1 139.89(8) . . ?
C2_1 Ru1 Cl1 88.81(8) . . ?
C5_1 Ru1 Cl1 168.12(7) . . ?
C1_1 Ru1 Cl1 104.39(8) . . ?
C3_1 Ru1 Cl1 101.51(8) . . ?
C4_1 Ru1 Cl1 133.74(7) . . ?
S1_2 Ru1 Cl1 84.61(3) . . ?
C2_1 C1_1 C6_1 116.6(2) . . ?
C2_1 C1_1 C7_1 123.7(3) . . ?
C6_1 C1_1 C7_1 119.6(3) . . ?
C2_1 C1_1 Ru1 70.78(15) . . ?
C6_1 C1_1 Ru1 69.05(15) . . ?
C7_1 C1_1 Ru1 127.06(19) . . ?
C1_1 C2_1 C3_1 121.6(3) . . ?
C1_1 C2_1 Ru1 71.62(15) . . ?
C3_1 C2_1 Ru1 72.02(15) . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C3_1 C2_1 H2_1 119.2 . . ?
Ru1 C2_1 H2_1 129.8 . . ?
C4_1 C3_1 C2_1 120.6(2) . . ?
C4_1 C3_1 Ru1 71.94(15) . . ?
C2_1 C3_1 Ru1 70.32(15) . . ?
C4_1 C3_1 H3_1 119.7 . . ?
C2_1 C3_1 H3_1 119.7 . . ?
Ru1 C3_1 H3_1 130.8 . . ?
C3_1 C4_1 C5_1 118.7(3) . . ?
C3_1 C4_1 C10_1 121.4(3) . . ?
C5_1 C4_1 C10_1 119.9(3) . . ?
C3_1 C4_1 Ru1 70.93(16) . . ?
C5_1 C4_1 Ru1 70.16(15) . . ?
C10_1 C4_1 Ru1 129.3(2) . . ?
C6_1 C5_1 C4_1 119.9(2) . . ?
C6_1 C5_1 Ru1 69.48(15) . . ?
C4_1 C5_1 Ru1 72.38(15) . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
Ru1 C5_1 H5_1 130.7 . . ?
C5_1 C6_1 C1_1 122.5(2) . . ?
C5_1 C6_1 Ru1 72.82(15) . . ?
C1_1 C6_1 Ru1 72.68(15) . . ?
C5_1 C6_1 H6_1 118.7 . . ?
C1_1 C6_1 H6_1 118.7 . . ?
Ru1 C6_1 H6_1 128.1 . . ?
C8_1 C7_1 C1_1 112.5(3) . . ?
C8_1 C7_1 C9_1 110.8(3) . . ?
C1_1 C7_1 C9_1 110.3(3) . . ?
C8_1 C7_1 H7_1 107.7 . . ?
C1_1 C7_1 H7_1 107.7 . . ?
C9_1 C7_1 H7_1 107.7 . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C7_1 C9_1 H9A_1 109.5 . . ?
C7_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C7_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C4_1 C10_1 H10A_1 109.5 . . ?
C4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C2_2 S1_2 Ru1 105.56(9) . . ?
N3_2 C2_2 N4_2 112.1(2) . . ?
N3_2 C2_2 S1_2 124.2(2) . . ?
N4_2 C2_2 S1_2 123.59(19) . . ?
C2_2 N3_2 C1_3 129.1(2) . . ?
C2_2 N3_2 H3_2 115.5 . . ?
C1_3 N3_2 H3_2 115.5 . . ?
C2_2 N4_2 C5_2 127.2(2) . . ?
C2_2 N4_2 H4_2 114(2) . . ?
C5_2 N4_2 H4_2 115(2) . . ?
N6_2 C5_2 N4_2 127.1(2) . . ?
N6_2 C5_2 S7_2 116.24(19) . . ?
N4_2 C5_2 S7_2 116.61(19) . . ?
C5_2 N6_2 C9_2 110.3(2) . . ?
C5_2 N6_2 Ru1 123.56(17) . . ?
C9_2 N6_2 Ru1 125.67(17) . . ?
C8_2 S7_2 C5_2 89.06(13) . . ?
C13_2 C8_2 C9_2 122.1(2) . . ?
C13_2 C8_2 S7_2 127.7(2) . . ?
C9_2 C8_2 S7_2 110.20(19) . . ?
C10_2 C9_2 C8_2 119.8(2) . . ?
C10_2 C9_2 N6_2 126.0(2) . . ?
C8_2 C9_2 N6_2 114.2(2) . . ?
C11_2 C10_2 C9_2 118.1(3) . . ?
C11_2 C10_2 H10_2 120.9 . . ?
C9_2 C10_2 H10_2 120.9 . . ?
C10_2 C11_2 C12_2 121.4(3) . . ?
C10_2 C11_2 H11_2 119.3 . . ?
C12_2 C11_2 H11_2 119.3 . . ?
C13_2 C12_2 C11_2 121.2(3) . . ?
C13_2 C12_2 H12_2 119.4 . . ?
C11_2 C12_2 H12_2 119.4 . . ?
C12_2 C13_2 C8_2 117.4(3) . . ?
C12_2 C13_2 H13_2 121.3 . . ?
C8_2 C13_2 H13_2 121.3 . . ?
C6_3 C1_3 C2_3 120.6(3) . . ?
C6_3 C1_3 N3_2 122.9(2) . . ?
C2_3 C1_3 N3_2 116.5(2) . . ?
C3_3 C2_3 C1_3 119.8(3) . . ?
C3_3 C2_3 H2_3 120.1 . . ?
C1_3 C2_3 H2_3 120.1 . . ?
C4_3 C3_3 C2_3 119.8(3) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C3_3 C4_3 C5_3 120.2(3) . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C4_3 C5_3 C6_3 120.6(3) . . ?
C4_3 C5_3 H5_3 119.7 . . ?
C6_3 C5_3 H5_3 119.7 . . ?
C1_3 C6_3 C5_3 119.0(3) . . ?
C1_3 C6_3 H6_3 120.5 . . ?
C5_3 C6_3 H6_3 120.5 . . ?

_refine_diff_density_max         4.597
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.108


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/Hexane'
