# 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 2016

####################################################################### 
# 
# 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_gmma
_database_code_depnum_ccdc_archive 'CCDC 1497586'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        gmma
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 N2 S2'
_chemical_formula_sum            'C16 H16 N2 S2'
_chemical_formula_weight         300.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.7900(4)
_cell_length_b                   5.2518(3)
_cell_length_c                   18.1070(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.039(3)
_cell_angle_gamma                90
_cell_volume                     740.32(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4962
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   0.905
_exptl_transmission_factor_max   0.932
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9939
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.040
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1518
_reflns_number_gt                1211
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0594P)²+0.4286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1518
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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
S1 S 0.87538(7) 0.56912(11) 0.56970(3) 0.0501(2) Uani 1 1 d . . . . .
C6 C 0.6959(2) 0.5911(3) 0.62517(10) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.5888(3) 0.2485(4) 0.55068(12) 0.0639(6) Uani 1 1 d . . . . .
C8 C 0.4867(3) 0.0874(4) 0.52975(11) 0.0400(5) Uani 1 1 d . . . . .
H8 H 0.3838 0.0763 0.5540 0.048 Uiso 1 1 calc R U . . .
C1 C 0.5623(3) 0.4191(4) 0.60889(10) 0.0378(5) Uani 1 1 d . . . . .
C3 C 0.3995(3) 0.6015(4) 0.70628(12) 0.0473(5) Uani 1 1 d . . . . .
H3 H 0.3003 0.6059 0.7334 0.057 Uiso 1 1 calc R U . . .
C5 C 0.6788(3) 0.7633(4) 0.68268(11) 0.0420(5) Uani 1 1 d . . . . .
H5 H 0.7673 0.8767 0.6944 0.050 Uiso 1 1 calc R U . . .
C4 C 0.5309(3) 0.7670(4) 0.72259(11) 0.0452(5) Uani 1 1 d . . . . .
H4 H 0.5207 0.8833 0.7609 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4140(3) 0.4283(4) 0.64974(13) 0.0506(6) Uani 1 1 d . . . . .
H2 H 0.3242 0.3165 0.6387 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0031(3) 0.8385(5) 0.59704(15) 0.0582(6) Uani 1 1 d . . . . .
H7A H 0.9382 0.9917 0.5885 0.087 Uiso 1 1 calc R U . . .
H7B H 1.1049 0.8429 0.5687 0.087 Uiso 1 1 calc R U . . .
H7C H 1.0348 0.8253 0.6486 0.087 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
S1 C6 1.7544(19) . ?
S1 C7 1.789(2) . ?
C6 C5 1.389(3) . ?
C6 C1 1.402(3) . ?
N1 C8 1.212(3) . ?
N1 C1 1.404(3) . ?
C8 C8 1.436(4) 3_656 ?
C8 H8 0.9300 . ?
C1 C2 1.394(3) . ?
C3 C4 1.367(3) . ?
C3 C2 1.377(3) . ?
C3 H3 0.9300 . ?
C5 C4 1.381(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
C6 S1 C7 103.67(10) . . ?
C5 C6 C1 119.15(18) . . ?
C5 C6 S1 124.87(15) . . ?
C1 C6 S1 115.98(14) . . ?
C8 N1 C1 124.58(19) . . ?
N1 C8 C8 124.8(2) . 3_656 ?
N1 C8 H8 117.6 . . ?
C8 C8 H8 117.6 3_656 . ?
C2 C1 C6 119.26(18) . . ?
C2 C1 N1 124.55(18) . . ?
C6 C1 N1 116.19(17) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C5 C6 120.35(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C3 C4 C5 120.65(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.212
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.048

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_1_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1497587'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        1_CH2Cl2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cl2 N2 Ni S2'
_chemical_formula_sum            'C17 H18 Cl4 N2 Ni S2'
_chemical_formula_weight         514.96

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   18.1597(19)
_cell_length_b                   16.2161(18)
_cell_length_c                   6.9479(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2046.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6214
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.40

_exptl_crystal_description       prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21735
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.243
_diffrn_reflns_theta_max         27.987
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2541
_reflns_number_gt                2269
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0438P)²+1.2465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2541
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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
Ni1 Ni 0.61082(2) 0.7500 0.36434(4) 0.02535(10) Uani 1 2 d S T P . .
Cl1 Cl 0.51371(3) 0.7500 0.59972(9) 0.03696(15) Uani 1 2 d S T P . .
Cl2 Cl 0.70436(3) 0.7500 0.12352(8) 0.03276(14) Uani 1 2 d S T P . .
S1 S 0.55201(2) 0.62496(3) 0.24547(6) 0.03215(12) Uani 1 1 d . . . . .
N1 N 0.66922(7) 0.66953(8) 0.52797(19) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.66039(9) 0.58354(10) 0.5116(2) 0.0281(3) Uani 1 1 d . . . . .
C2 C 0.70364(11) 0.52640(12) 0.6115(3) 0.0358(4) Uani 1 1 d . . . . .
H2A H 0.7416 0.5446 0.6905 0.043 Uiso 1 1 calc R U . . .
C3 C 0.69002(12) 0.44315(12) 0.5930(3) 0.0427(5) Uani 1 1 d . . . . .
H3A H 0.7194 0.4053 0.6579 0.051 Uiso 1 1 calc R U . . .
C4 C 0.63283(12) 0.41567(12) 0.4784(3) 0.0446(5) Uani 1 1 d . . . . .
H4A H 0.6230 0.3595 0.4692 0.054 Uiso 1 1 calc R U . . .
C5 C 0.59031(11) 0.47146(12) 0.3775(3) 0.0396(4) Uani 1 1 d . . . . .
H5A H 0.5516 0.4527 0.3016 0.048 Uiso 1 1 calc R U . . .
C6 C 0.60495(9) 0.55544(11) 0.3886(2) 0.0307(4) Uani 1 1 d . . . . .
C7 C 0.58319(13) 0.59609(14) 0.0071(3) 0.0451(5) Uani 1 1 d . . . . .
H7A H 0.5586 0.6294 -0.0872 0.068 Uiso 1 1 calc R U . . .
H7B H 0.6354 0.6045 -0.0022 0.068 Uiso 1 1 calc R U . . .
H7C H 0.5721 0.5390 -0.0155 0.068 Uiso 1 1 calc R U . . .
C8 C 0.70955(9) 0.70499(10) 0.6548(2) 0.0291(3) Uani 1 1 d . . . . .
H8A H 0.7374 0.6749 0.7424 0.035 Uiso 1 1 calc R U . . .
C9 C 0.88077(19) 0.7500 0.3586(5) 0.0557(8) Uani 1 2 d S T P . .
H9A H 0.8377 0.7500 0.2759 0.067 Uiso 1 2 calc R U P . .
H9B H 0.9241 0.7500 0.2770 0.067 Uiso 1 2 calc R U P . .
Cl3 Cl 0.88051(4) 0.66048(5) 0.50064(10) 0.06454(18) 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
Ni1 N1 2.0298(14) . ?
Ni1 N1 2.0298(14) 7_575 ?
Ni1 Cl2 2.3844(7) . ?
Ni1 Cl1 2.4051(7) . ?
Ni1 S1 2.4359(5) 7_575 ?
Ni1 S1 2.4360(5) . ?
S1 C6 1.7844(18) . ?
S1 C7 1.812(2) . ?
N1 C8 1.282(2) . ?
N1 C1 1.408(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.379(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.390(3) . ?
C8 C8 1.460(3) 7_575 ?
C9 Cl3 1.7556(19) . ?
C9 Cl3 1.7556(19) 7_575 ?

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 Ni1 N1 80.02(8) . 7_575 ?
N1 Ni1 Cl2 91.19(4) . . ?
N1 Ni1 Cl2 91.19(4) 7_575 . ?
N1 Ni1 Cl1 90.13(4) . . ?
N1 Ni1 Cl1 90.13(4) 7_575 . ?
Cl2 Ni1 Cl1 178.28(3) . . ?
N1 Ni1 S1 162.57(4) . 7_575 ?
N1 Ni1 S1 83.33(4) 7_575 7_575 ?
Cl2 Ni1 S1 94.267(16) . 7_575 ?
Cl1 Ni1 S1 84.785(16) . 7_575 ?
N1 Ni1 S1 83.33(4) . . ?
N1 Ni1 S1 162.57(4) 7_575 . ?
Cl2 Ni1 S1 94.268(16) . . ?
Cl1 Ni1 S1 84.785(16) . . ?
S1 Ni1 S1 112.69(2) 7_575 . ?
C6 S1 C7 100.24(9) . . ?
C6 S1 Ni1 95.78(6) . . ?
C7 S1 Ni1 112.83(7) . . ?
C8 N1 C1 124.37(15) . . ?
C8 N1 Ni1 113.27(11) . . ?
C1 N1 Ni1 122.14(11) . . ?
C6 C1 C2 119.49(16) . . ?
C6 C1 N1 117.02(15) . . ?
C2 C1 N1 123.50(16) . . ?
C3 C2 C1 120.10(18) . . ?
C2 C3 C4 120.28(19) . . ?
C5 C4 C3 120.09(18) . . ?
C4 C5 C6 120.48(18) . . ?
C5 C6 C1 119.42(17) . . ?
C5 C6 S1 119.03(14) . . ?
C1 C6 S1 121.55(13) . . ?
N1 C8 C8 116.65(10) . 7_575 ?
Cl3 C9 Cl3 111.57(18) . 7_575 ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.070

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1497588'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Cl2 N2 Ru S2'
_chemical_formula_sum            'C16 H16 Cl2 N2 Ru S2'
_chemical_formula_weight         472.40

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4899(3)
_cell_length_b                   24.1677(8)
_cell_length_c                   19.6549(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.8400(10)
_cell_angle_gamma                90
_cell_volume                     3494.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.36

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.441
_shelx_estimated_absorpt_T_min   0.010
_shelx_estimated_absorpt_T_max   0.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51316
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.701
_diffrn_reflns_theta_max         26.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7164
_reflns_number_gt                5031
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0168P)²+10.2574P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7164
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
C1 C 0.8449(6) 0.25966(17) 0.8917(2) 0.0278(10) Uani 1 1 d . . . . .
Cl1 Cl 1.30568(16) 0.25406(4) 0.83435(5) 0.0307(3) Uani 1 1 d . . . . .
N1 N 0.9337(5) 0.31850(13) 0.80547(17) 0.0226(8) Uani 1 1 d . . . . .
Ru1 Ru 1.01573(5) 0.25348(2) 0.75812(2) 0.02135(10) Uani 1 1 d . . . . .
S1 S 0.92544(16) 0.20192(4) 0.84872(6) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.7761(7) 0.2518(2) 0.9512(2) 0.0404(12) Uani 1 1 d . . . . .
H2 H 0.7707 0.2163 0.9688 0.048 Uiso 1 1 calc R U . . .
Cl2 Cl 0.72841(16) 0.24400(5) 0.68225(6) 0.0356(3) Uani 1 1 d . . . . .
N2 N 1.0772(5) 0.31362(13) 0.69804(17) 0.0227(8) Uani 1 1 d . . . . .
Ru2 Ru 0.48358(5) 0.49467(2) 0.73899(2) 0.02169(10) Uani 1 1 d . . . . .
S2 S 1.16361(16) 0.19564(4) 0.68939(5) 0.0271(2) Uani 1 1 d . . . . .
C3 C 0.7152(7) 0.2958(2) 0.9850(3) 0.0444(13) Uani 1 1 d . . . . .
H3 H 0.6666 0.2900 1.0246 0.053 Uiso 1 1 calc R U . . .
Cl3 Cl 0.77046(16) 0.50260(5) 0.81544(6) 0.0353(3) Uani 1 1 d . . . . .
N3 N 0.5619(5) 0.43063(14) 0.68845(18) 0.0246(8) Uani 1 1 d . . . . .
S3 S 0.57473(16) 0.54843(4) 0.65088(6) 0.0299(3) Uani 1 1 d . . . . .
C4 C 0.7272(7) 0.3490(2) 0.9594(2) 0.0383(12) Uani 1 1 d . . . . .
H4 H 0.6860 0.3788 0.9820 0.046 Uiso 1 1 calc R U . . .
Cl4 Cl 0.19257(16) 0.49414(5) 0.66391(5) 0.0333(3) Uani 1 1 d . . . . .
N4 N 0.4178(5) 0.43288(14) 0.79558(17) 0.0235(8) Uani 1 1 d . . . . .
S4 S 0.33755(16) 0.55074(4) 0.80993(6) 0.0281(2) Uani 1 1 d . . . . .
C5 C 0.7995(6) 0.35800(18) 0.9009(2) 0.0302(11) Uani 1 1 d . . . . .
H5 H 0.8083 0.3938 0.8845 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8597(6) 0.31316(17) 0.8661(2) 0.0251(10) Uani 1 1 d . . . . .
C7 C 0.9581(6) 0.36658(17) 0.7763(2) 0.0265(10) Uani 1 1 d . . . . .
H7 H 0.9265 0.4000 0.7942 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0348(6) 0.36365(17) 0.7167(2) 0.0270(10) Uani 1 1 d . . . . .
H8 H 1.0547 0.3950 0.6917 0.032 Uiso 1 1 calc R U . . .
C9 C 1.1523(6) 0.30228(18) 0.6385(2) 0.0267(10) Uani 1 1 d . . . . .
C10 C 1.1836(7) 0.34302(19) 0.5913(2) 0.0341(11) Uani 1 1 d . . . . .
H10 H 1.1599 0.3799 0.5995 0.041 Uiso 1 1 calc R U . . .
C11 C 1.2489(8) 0.3286(2) 0.5332(3) 0.0451(14) Uani 1 1 d . . . . .
H11 H 1.2670 0.3558 0.5017 0.054 Uiso 1 1 calc R U . . .
C12 C 1.2883(8) 0.2739(2) 0.5208(2) 0.0451(13) Uani 1 1 d . . . . .
H12 H 1.3320 0.2644 0.4812 0.054 Uiso 1 1 calc R U . . .
C13 C 1.2620(7) 0.2335(2) 0.5681(2) 0.0389(12) Uani 1 1 d . . . . .
H13 H 1.2911 0.1969 0.5605 0.047 Uiso 1 1 calc R U . . .
C14 C 1.1925(6) 0.24723(17) 0.6266(2) 0.0261(9) Uani 1 1 d . . . . .
C15 C 0.7157(7) 0.1633(2) 0.8236(3) 0.0479(14) Uani 1 1 d . . . . .
H15A H 0.6665 0.1548 0.8641 0.072 Uiso 1 1 calc R U . . .
H15B H 0.7397 0.1296 0.8011 0.072 Uiso 1 1 calc R U . . .
H15C H 0.6297 0.1852 0.7924 0.072 Uiso 1 1 calc R U . . .
C16 C 1.0166(7) 0.14646(18) 0.6366(2) 0.0381(11) Uani 1 1 d . . . . .
H16A H 0.9043 0.1642 0.6166 0.057 Uiso 1 1 calc R U . . .
H16B H 0.9923 0.1160 0.6648 0.057 Uiso 1 1 calc R U . . .
H16C H 1.0752 0.1331 0.6004 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6531(6) 0.49205(18) 0.6052(2) 0.0283(10) Uani 1 1 d . . . . .
C18 C 0.7240(7) 0.5022(2) 0.5461(2) 0.0386(12) Uani 1 1 d . . . . .
H18 H 0.7348 0.5383 0.5310 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7785(7) 0.4585(2) 0.5097(3) 0.0436(13) Uani 1 1 d . . . . .
H19 H 0.8272 0.4653 0.4703 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7613(8) 0.4052(2) 0.5314(3) 0.0447(13) Uani 1 1 d . . . . .
H20 H 0.7986 0.3760 0.5065 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6892(7) 0.3943(2) 0.5898(2) 0.0376(12) Uani 1 1 d . . . . .
H21 H 0.6768 0.3580 0.6038 0.045 Uiso 1 1 calc R U . . .
C22 C 0.6353(6) 0.43775(17) 0.6275(2) 0.0240(10) Uani 1 1 d . . . . .
C23 C 0.5353(7) 0.38148(17) 0.7148(2) 0.0274(10) Uani 1 1 d . . . . .
H23 H 0.5663 0.3486 0.6955 0.033 Uiso 1 1 calc R U . . .
C24 C 0.4564(6) 0.38306(17) 0.7744(2) 0.0274(11) Uani 1 1 d . . . . .
H24 H 0.4329 0.3511 0.7975 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3406(6) 0.44266(18) 0.8554(2) 0.0258(10) Uani 1 1 d . . . . .
C26 C 0.3029(7) 0.4010(2) 0.8993(2) 0.0338(11) Uani 1 1 d . . . . .
H26 H 0.3235 0.3642 0.8894 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2352(7) 0.4144(2) 0.9575(3) 0.0435(13) Uani 1 1 d . . . . .
H27 H 0.2106 0.3864 0.9868 0.052 Uiso 1 1 calc R U . . .
C28 C 0.2031(8) 0.4686(2) 0.9733(3) 0.0474(14) Uani 1 1 d . . . . .
H28 H 0.1609 0.4771 1.0136 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2341(7) 0.5102(2) 0.9286(2) 0.0405(12) Uani 1 1 d . . . . .
H29 H 0.2076 0.5467 0.9378 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3051(6) 0.49746(18) 0.8698(2) 0.0289(10) Uani 1 1 d . . . . .
C31 C 0.7828(8) 0.5863(2) 0.6775(3) 0.0493(14) Uani 1 1 d . . . . .
H31A H 0.8689 0.5636 0.7075 0.074 Uiso 1 1 calc R U . . .
H31B H 0.7590 0.6191 0.7017 0.074 Uiso 1 1 calc R U . . .
H31C H 0.8317 0.5963 0.6374 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4852(7) 0.5982(2) 0.8651(3) 0.0432(12) Uani 1 1 d . . . . .
H32A H 0.4276 0.6099 0.9024 0.065 Uiso 1 1 calc R U . . .
H32B H 0.5085 0.6299 0.8386 0.065 Uiso 1 1 calc R U . . .
H32C H 0.5979 0.5801 0.8837 0.065 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
C1 C2 1.377(6) . ?
C1 C6 1.399(6) . ?
C1 S1 1.793(4) . ?
Cl1 Ru1 2.3953(11) . ?
N1 C7 1.324(5) . ?
N1 C6 1.412(5) . ?
N1 Ru1 1.982(3) . ?
Ru1 N2 1.981(3) . ?
Ru1 S2 2.3598(11) . ?
Ru1 S1 2.3736(11) . ?
Ru1 Cl2 2.3875(12) . ?
S1 C15 1.814(5) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
N2 C8 1.319(5) . ?
N2 C9 1.417(5) . ?
Ru2 N4 1.979(3) . ?
Ru2 N3 1.986(3) . ?
Ru2 S4 2.3558(11) . ?
Ru2 S3 2.3661(11) . ?
Ru2 Cl3 2.3868(12) . ?
Ru2 Cl4 2.3915(12) . ?
S2 C14 1.796(4) . ?
S2 C16 1.809(4) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
N3 C23 1.326(5) . ?
N3 C22 1.420(5) . ?
S3 C17 1.791(4) . ?
S3 C31 1.798(5) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
N4 C24 1.323(5) . ?
N4 C25 1.425(6) . ?
S4 C30 1.791(4) . ?
S4 C32 1.807(5) . ?
C5 C6 1.400(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.401(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.393(6) . ?
C9 C10 1.402(6) . ?
C10 C11 1.371(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(6) . ?
C13 H13 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 . ?
C17 C18 1.387(6) . ?
C17 C22 1.398(6) . ?
C18 C19 1.378(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C23 C24 1.409(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.389(6) . ?
C25 C30 1.390(6) . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C2 C1 C6 119.9(4) . . ?
C2 C1 S1 120.4(3) . . ?
C6 C1 S1 119.6(3) . . ?
C7 N1 C6 123.7(4) . . ?
C7 N1 Ru1 114.3(3) . . ?
C6 N1 Ru1 122.0(3) . . ?
N2 Ru1 N1 79.95(15) . . ?
N2 Ru1 S2 84.64(10) . . ?
N1 Ru1 S2 163.51(11) . . ?
N2 Ru1 S1 164.46(10) . . ?
N1 Ru1 S1 84.64(10) . . ?
S2 Ru1 S1 110.43(4) . . ?
N2 Ru1 Cl2 88.93(11) . . ?
N1 Ru1 Cl2 92.68(11) . . ?
S2 Ru1 Cl2 92.90(4) . . ?
S1 Ru1 Cl2 93.88(4) . . ?
N2 Ru1 Cl1 94.79(10) . . ?
N1 Ru1 Cl1 91.51(11) . . ?
S2 Ru1 Cl1 83.89(4) . . ?
S1 Ru1 Cl1 83.48(4) . . ?
Cl2 Ru1 Cl1 174.83(4) . . ?
C1 S1 C15 100.2(2) . . ?
C1 S1 Ru1 96.50(15) . . ?
C15 S1 Ru1 114.85(18) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C8 N2 C9 124.0(4) . . ?
C8 N2 Ru1 114.3(3) . . ?
C9 N2 Ru1 121.5(3) . . ?
N4 Ru2 N3 79.71(15) . . ?
N4 Ru2 S4 84.78(11) . . ?
N3 Ru2 S4 163.30(11) . . ?
N4 Ru2 S3 164.24(11) . . ?
N3 Ru2 S3 84.76(11) . . ?
S4 Ru2 S3 110.32(4) . . ?
N4 Ru2 Cl3 89.81(11) . . ?
N3 Ru2 Cl3 93.55(11) . . ?
S4 Ru2 Cl3 92.55(4) . . ?
S3 Ru2 Cl3 93.85(4) . . ?
N4 Ru2 Cl4 92.78(10) . . ?
N3 Ru2 Cl4 90.45(11) . . ?
S4 Ru2 Cl4 84.12(4) . . ?
S3 Ru2 Cl4 84.61(4) . . ?
Cl3 Ru2 Cl4 175.57(4) . . ?
C14 S2 C16 101.6(2) . . ?
C14 S2 Ru1 96.44(14) . . ?
C16 S2 Ru1 114.65(17) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C23 N3 C22 123.3(4) . . ?
C23 N3 Ru2 115.0(3) . . ?
C22 N3 Ru2 121.7(3) . . ?
C17 S3 C31 100.6(2) . . ?
C17 S3 Ru2 96.67(14) . . ?
C31 S3 Ru2 114.85(19) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C24 N4 C25 123.8(4) . . ?
C24 N4 Ru2 114.7(3) . . ?
C25 N4 Ru2 121.4(3) . . ?
C30 S4 C32 101.8(2) . . ?
C30 S4 Ru2 96.35(15) . . ?
C32 S4 Ru2 114.88(18) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 N1 117.2(4) . . ?
C5 C6 N1 123.7(4) . . ?
N1 C7 C8 115.5(4) . . ?
N1 C7 H7 122.3 . . ?
C8 C7 H7 122.3 . . ?
N2 C8 C7 115.9(4) . . ?
N2 C8 H8 122.1 . . ?
C7 C8 H8 122.1 . . ?
C14 C9 C10 119.4(4) . . ?
C14 C9 N2 117.1(4) . . ?
C10 C9 N2 123.5(4) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.6(4) . . ?
C13 C14 S2 121.0(3) . . ?
C9 C14 S2 119.3(3) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.1(4) . . ?
C18 C17 S3 119.9(4) . . ?
C22 C17 S3 119.8(3) . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 N3 123.8(4) . . ?
C17 C22 N3 116.9(4) . . ?
N3 C23 C24 114.7(4) . . ?
N3 C23 H23 122.6 . . ?
C24 C23 H23 122.6 . . ?
N4 C24 C23 115.9(4) . . ?
N4 C24 H24 122.1 . . ?
C23 C24 H24 122.1 . . ?
C26 C25 C30 119.7(4) . . ?
C26 C25 N4 123.6(4) . . ?
C30 C25 N4 116.7(4) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.3(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.7(4) . . ?
C25 C30 S4 119.8(3) . . ?
C29 C30 S4 120.4(4) . . ?
S3 C31 H31A 109.5 . . ?
S3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
S3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
S4 C32 H32A 109.5 . . ?
S4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3Cl_H2O
_database_code_depnum_ccdc_archive 'CCDC 1497589'
_audit_update_record             
;
2016-08-04 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H31 Cl N2 P Ru S2, Cl, H2 O'
_chemical_formula_sum            'C34 H33 Cl2 N2 O P Ru S2'
_chemical_formula_weight         752.68

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'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   19.963(5)
_cell_length_b                   19.963(5)
_cell_length_c                   15.819(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5460(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9468
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.79

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32957
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4313
_reflns_number_gt                3265
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.1012P)²+4.4103P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4313
_refine_ls_number_parameters     213
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.081
_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 0.65569(2) 0.56816(2) 0.7500 0.04934(18) Uani 1 2 d S T P A .
Cl1 Cl 0.55776(9) 0.42976(9) 0.7500 0.0656(4) Uani 1 2 d S T P . .
C1 C 0.6953(4) 0.4553(3) 0.6093(3) 0.0911(16) Uani 1 1 d . . . . .
H1A H 0.6417 0.4189 0.6197 0.137 Uiso 1 1 calc R U . . .
H1B H 0.7268 0.4452 0.6469 0.137 Uiso 1 1 calc R U . . .
H1C H 0.7078 0.4504 0.5518 0.137 Uiso 1 1 calc R U . . .
S2 S 0.71320(6) 0.55286(6) 0.62690(7) 0.0587(3) Uani 1 1 d . . . . .
C3 C 0.6499(2) 0.5608(2) 0.5523(3) 0.0581(10) Uani 1 1 d . . . . .
C4 C 0.6583(3) 0.5536(3) 0.4670(3) 0.0723(12) Uani 1 1 d . . . . .
H4 H 0.6930 0.5386 0.4479 0.087 Uiso 1 1 calc R U . . .
C5 C 0.6155(3) 0.5686(3) 0.4100(3) 0.0858(15) Uani 1 1 d . . . . .
H5 H 0.6209 0.5630 0.3525 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5654(3) 0.5914(3) 0.4368(3) 0.0847(15) Uani 1 1 d . . . . .
H6 H 0.5379 0.6026 0.3972 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5546(3) 0.5983(3) 0.5222(3) 0.0752(12) Uani 1 1 d . . . . .
H7 H 0.5203 0.6141 0.5403 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5958(2) 0.5811(2) 0.5803(3) 0.0607(9) Uani 1 1 d . . . . .
N9 N 0.58707(18) 0.58356(19) 0.6690(2) 0.0567(7) Uani 1 1 d . . . . .
C10 C 0.5320(3) 0.5904(3) 0.7047(3) 0.0684(11) Uani 1 1 d . . . . .
H10 H 0.4951 0.5950 0.6734 0.082 Uiso 1 1 calc R U . . .
P1 P 0.74969(9) 0.69811(9) 0.7500 0.0565(4) Uani 1 2 d S T P . .
C11 C 0.8513(4) 0.7215(4) 0.7500 0.0699(16) Uani 1 2 d S TU P A .
C12 C 0.9085(5) 0.7979(6) 0.7500 0.115(3) Uani 1 2 d S TU P . .
H12 H 0.8966 0.8374 0.7500 0.138 Uiso 1 2 calc R U P A .
C13 C 0.9898(6) 0.8151(7) 0.7500 0.133(4) Uani 1 2 d S TU P A .
H13 H 1.0304 0.8660 0.7500 0.160 Uiso 1 2 calc R U P . .
C14 C 1.0045(6) 0.7546(7) 0.7500 0.119(3) Uani 1 2 d S TU P . .
H14 H 1.0555 0.7652 0.7500 0.143 Uiso 1 2 calc R U P A .
C15 C 0.9468(4) 0.6806(6) 0.7500 0.090(2) Uani 1 2 d S TU P A .
H15 H 0.9582 0.6407 0.7500 0.108 Uiso 1 2 calc R U P . .
C16 C 0.8714(3) 0.6636(4) 0.7500 0.0663(15) Uani 1 2 d S TU P . .
H16 H 0.8323 0.6121 0.7500 0.080 Uiso 1 2 calc R U P A .
C21 C 0.7424(6) 0.7484(6) 0.8441(4) 0.0758(15) Uani 0.678(15) 1 d G U P A 1
C22 C 0.7791(6) 0.7435(5) 0.9166(5) 0.088(2) Uani 0.678(15) 1 d G U P A 1
H22 H 0.8146 0.7263 0.9129 0.106 Uiso 0.678(15) 1 calc R U P A 1
C23 C 0.7628(7) 0.7643(6) 0.9945(4) 0.111(3) Uani 0.678(15) 1 d G U P A 1
H23 H 0.7874 0.7611 1.0430 0.133 Uiso 0.678(15) 1 calc R U P A 1
C24 C 0.7098(7) 0.7900(6) 0.9999(6) 0.134(4) Uani 0.678(15) 1 d G U P A 1
H24 H 0.6990 0.8039 1.0521 0.161 Uiso 0.678(15) 1 calc R U P A 1
C25 C 0.6731(6) 0.7949(7) 0.9275(8) 0.140(4) Uani 0.678(15) 1 d G U P A 1
H25 H 0.6376 0.8121 0.9312 0.168 Uiso 0.678(15) 1 calc R U P A 1
C26 C 0.6894(7) 0.7741(8) 0.8496(6) 0.121(4) Uani 0.678(15) 1 d G U P A 1
H26 H 0.6648 0.7773 0.8011 0.145 Uiso 0.678(15) 1 calc R U P A 1
C21' C 0.7497(13) 0.7486(14) 0.8457(9) 0.0758(15) Uani 0.322(15) 1 d G U P A 2
C22' C 0.8093(12) 0.7659(11) 0.9026(11) 0.088(2) Uani 0.322(15) 1 d G U P A 2
H22' H 0.8506 0.7596 0.8868 0.106 Uiso 0.322(15) 1 calc R U P A 2
C23' C 0.8070(14) 0.7927(12) 0.9830(10) 0.111(3) Uani 0.322(15) 1 d G U P A 2
H23' H 0.8468 0.8042 1.0211 0.133 Uiso 0.322(15) 1 calc R U P A 2
C24' C 0.7451(15) 0.8021(13) 1.0066(12) 0.134(4) Uani 0.322(15) 1 d G U P A 2
H24' H 0.7436 0.8200 1.0605 0.161 Uiso 0.322(15) 1 calc R U P A 2
C25' C 0.6856(13) 0.7848(17) 0.9497(18) 0.140(4) Uani 0.322(15) 1 d G U P A 2
H25' H 0.6442 0.7912 0.9655 0.168 Uiso 0.322(15) 1 calc R U P A 2
C26' C 0.6879(13) 0.7581(18) 0.8693(16) 0.121(4) Uani 0.322(15) 1 d G U P A 2
H26' H 0.6480 0.7465 0.8312 0.145 Uiso 0.322(15) 1 calc R U P A 2
Cl2 Cl 0.4323(3) 0.6766(3) 0.6013(3) 0.1402(15) Uani 0.5 1 d . . P . .
O30 O 0.5379(6) 0.7922(5) 0.7500 0.112(3) Uani 0.727(11) 2 d S T P B 1
O30' O 0.4797(17) 0.7980(14) 0.7500 0.112(3) Uani 0.273(11) 2 d S T P B 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
Ru1 N9 2.008(3) . ?
Ru1 N9 2.008(3) 10_557 ?
Ru1 P1 2.3202(17) . ?
Ru1 S2 2.3566(12) 10_557 ?
Ru1 S2 2.3567(12) . ?
Ru1 Cl1 2.4606(17) . ?
C1 S2 1.816(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
S2 C3 1.793(4) . ?
C3 C4 1.377(6) . ?
C3 C8 1.401(6) . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9300 . ?
C8 N9 1.418(5) . ?
N9 C10 1.303(5) . ?
C10 C10 1.432(9) 10_557 ?
C10 H10 0.9300 . ?
P1 C21' 1.818(17) . ?
P1 C21' 1.818(17) 10_557 ?
P1 C11 1.839(6) . ?
P1 C21 1.842(8) 10_557 ?
P1 C21 1.842(8) . ?
C11 C12 1.374(11) . ?
C11 C16 1.400(9) . ?
C12 C13 1.483(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.346(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9300 . ?
C24' C25' 1.3900 . ?
C24' H24' 0.9300 . ?
C25' C26' 1.3900 . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?

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
N9 Ru1 N9 79.27(19) . 10_557 ?
N9 Ru1 P1 93.50(10) . . ?
N9 Ru1 P1 93.50(10) 10_557 . ?
N9 Ru1 S2 163.88(10) . 10_557 ?
N9 Ru1 S2 84.63(10) 10_557 10_557 ?
P1 Ru1 S2 88.33(3) . 10_557 ?
N9 Ru1 S2 84.63(10) . . ?
N9 Ru1 S2 163.88(10) 10_557 . ?
P1 Ru1 S2 88.33(3) . . ?
S2 Ru1 S2 111.44(6) 10_557 . ?
N9 Ru1 Cl1 87.25(10) . . ?
N9 Ru1 Cl1 87.25(10) 10_557 . ?
P1 Ru1 Cl1 179.02(6) . . ?
S2 Ru1 Cl1 91.12(4) 10_557 . ?
S2 Ru1 Cl1 91.12(4) . . ?
S2 C1 H1A 109.5 . . ?
S2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 S2 C1 102.9(2) . . ?
C3 S2 Ru1 96.99(15) . . ?
C1 S2 Ru1 114.71(19) . . ?
C4 C3 C8 119.5(4) . . ?
C4 C3 S2 120.5(4) . . ?
C8 C3 S2 119.8(3) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.8(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C7 C8 C3 120.0(4) . . ?
C7 C8 N9 123.3(4) . . ?
C3 C8 N9 116.6(4) . . ?
C10 N9 C8 123.9(4) . . ?
C10 N9 Ru1 114.6(3) . . ?
C8 N9 Ru1 121.4(3) . . ?
N9 C10 C10 115.7(2) . 10_557 ?
N9 C10 H10 122.1 . . ?
C10 C10 H10 122.1 10_557 . ?
C21' P1 C21' 112.7(16) . 10_557 ?
C21' P1 C11 99.5(7) . . ?
C21' P1 C11 99.5(7) 10_557 . ?
C11 P1 C21 103.9(3) . 10_557 ?
C11 P1 C21 103.9(3) . . ?
C21 P1 C21 107.9(7) 10_557 . ?
C21' P1 Ru1 113.3(7) . . ?
C21' P1 Ru1 113.3(7) 10_557 . ?
C11 P1 Ru1 117.2(2) . . ?
C21 P1 Ru1 111.7(3) 10_557 . ?
C21 P1 Ru1 111.6(3) . . ?
C12 C11 C16 119.6(7) . . ?
C12 C11 P1 118.7(6) . . ?
C16 C11 P1 121.7(5) . . ?
C11 C12 C13 117.6(10) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 119.0(10) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 121.5(9) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.3(9) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 122.0(7) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 116.1(6) . . ?
C26 C21 P1 122.3(6) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C22' C21' C26' 120.0 . . ?
C22' C21' P1 116.1(13) . . ?
C26' C21' P1 123.0(12) . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C26' C25' H25' 120.0 . . ?
C24' C25' H25' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C21' C26' H26' 120.0 . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-2




