# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_complex1-[Ru2(amp)4Cl2]
_database_code_depnum_ccdc_archive 'CCDC 1916683'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kataoka'
;Shimane University
Japan
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H32 Cl2 N8 O2 Ru2 S2'
_chemical_formula_weight         801.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.052(2)
_cell_length_b                   8.533(2)
_cell_length_c                   19.979(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.023(4)
_cell_angle_gamma                90
_cell_volume                     1509.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4836
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      29.60

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.354
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'VariMax Mo ratating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            10461
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.170
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             2917
_reflns_number_gt                2518
_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       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_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)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2917
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.46560(2) 0.11454(2) 0.46859(2) 0.01278(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43824(8) 0.37344(8) 0.40409(4) 0.02262(17) Uani 1 1 d . . . . .
S1 S -0.25005(9) 0.37615(9) 0.27313(4) 0.02495(18) Uani 1 1 d . . . . .
O1 O -0.2683(3) 0.2141(3) 0.29931(12) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.3349(2) -0.0139(3) 0.38923(11) 0.0145(5) Uani 1 1 d . . . . .
N2 N 0.5760(2) 0.2350(3) 0.54964(11) 0.0169(5) Uani 1 1 d . . . . .
H2A H 0.5693 0.3378 0.5474 0.020 Uiso 1 1 calc R U . . .
N3 N 0.2708(2) 0.1384(3) 0.50634(11) 0.0151(5) Uani 1 1 d . . . . .
N4 N 0.6478(2) 0.0803(3) 0.42870(12) 0.0162(5) Uani 1 1 d . . . . .
H4A H 0.6618 0.1473 0.3971 0.019 Uiso 1 1 calc R U . . .
C1 C 0.3416(3) -0.1745(3) 0.39348(14) 0.0145(6) Uani 1 1 d . . . . .
C2 C 0.2561(3) -0.2662(3) 0.33904(14) 0.0168(6) Uani 1 1 d . . . . .
H2 H 0.2646 -0.3771 0.3402 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1627(3) -0.1951(3) 0.28566(14) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.1045 -0.2560 0.2499 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1530(3) -0.0302(3) 0.28381(14) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.0870 0.0217 0.2473 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2402(3) 0.0531(3) 0.33544(14) 0.0182(6) Uani 1 1 d . . . . .
H5 H 0.2343 0.1642 0.3336 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2490(3) 0.0335(3) 0.55525(14) 0.0165(6) Uani 1 1 d . . . . .
C7 C 0.1209(3) 0.0456(4) 0.58555(15) 0.0209(6) Uani 1 1 d . . . . .
H7 H 0.1077 -0.0250 0.6206 0.025 Uiso 1 1 calc R U . . .
C8 C 0.0174(3) 0.1599(4) 0.56360(15) 0.0245(7) Uani 1 1 d . . . . .
H8 H -0.0693 0.1686 0.5832 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0378(3) 0.2652(4) 0.51222(16) 0.0247(7) Uani 1 1 d . . . . .
H9A H -0.0350 0.3440 0.4960 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1647(3) 0.2512(3) 0.48638(15) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.1801 0.3241 0.4526 0.025 Uiso 1 1 calc R U . . .
C11 C -0.0800(4) 0.3737(4) 0.2408(2) 0.0433(10) Uani 1 1 d . . . . .
H11A H -0.0629 0.4777 0.2230 0.052 Uiso 1 1 calc R U . . .
H11B H 0.0053 0.3460 0.2778 0.052 Uiso 1 1 calc R U . . .
H11C H -0.0892 0.2962 0.2040 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1829(5) 0.4921(4) 0.34690(18) 0.0466(10) Uani 1 1 d . . . . .
H12A H -0.1686 0.6003 0.3330 0.056 Uiso 1 1 calc R U . . .
H12B H -0.2566 0.4902 0.3765 0.056 Uiso 1 1 calc R U . . .
H12C H -0.0863 0.4500 0.3719 0.056 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 N4 1.997(2) . ?
Ru1 N2 2.001(2) . ?
Ru1 N3 2.068(2) . ?
Ru1 N1 2.082(2) . ?
Ru1 Ru1 2.3364(6) 3_656 ?
Ru1 Cl1 2.5434(8) . ?
S1 O1 1.499(2) . ?
S1 C12 1.774(4) . ?
S1 C11 1.789(3) . ?
N1 C5 1.354(3) . ?
N1 C1 1.374(4) . ?
N2 C1 1.327(3) 3_656 ?
N2 H2A 0.8800 . ?
N3 C10 1.359(3) . ?
N3 C6 1.370(3) . ?
N4 C6 1.339(3) 3_656 ?
N4 H4A 0.8800 . ?
C1 N2 1.327(3) 3_656 ?
C1 C2 1.430(4) . ?
C2 C3 1.358(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 N4 1.339(3) 3_656 ?
C6 C7 1.419(4) . ?
C7 C8 1.360(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(4) . ?
C9 H9A 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ru1 N2 94.78(9) . . ?
N4 Ru1 N3 176.46(9) . . ?
N2 Ru1 N3 88.53(9) . . ?
N4 Ru1 N1 90.27(9) . . ?
N2 Ru1 N1 174.69(8) . . ?
N3 Ru1 N1 86.38(9) . . ?
N4 Ru1 Ru1 86.67(7) . 3_656 ?
N2 Ru1 Ru1 87.86(7) . 3_656 ?
N3 Ru1 Ru1 92.22(6) . 3_656 ?
N1 Ru1 Ru1 90.83(6) . 3_656 ?
N4 Ru1 Cl1 85.78(7) . . ?
N2 Ru1 Cl1 86.76(7) . . ?
N3 Ru1 Cl1 95.67(6) . . ?
N1 Ru1 Cl1 95.24(6) . . ?
Ru1 Ru1 Cl1 170.33(2) 3_656 . ?
O1 S1 C12 105.56(16) . . ?
O1 S1 C11 106.30(15) . . ?
C12 S1 C11 97.72(19) . . ?
C5 N1 C1 118.9(2) . . ?
C5 N1 Ru1 123.22(19) . . ?
C1 N1 Ru1 117.85(18) . . ?
C1 N2 Ru1 126.2(2) 3_656 . ?
C1 N2 H2A 116.9 3_656 . ?
Ru1 N2 H2A 116.9 . . ?
C10 N3 C6 118.3(2) . . ?
C10 N3 Ru1 124.53(19) . . ?
C6 N3 Ru1 117.13(18) . . ?
C6 N4 Ru1 127.12(19) 3_656 . ?
C6 N4 H4A 116.4 3_656 . ?
Ru1 N4 H4A 116.4 . . ?
N2 C1 N1 116.8(3) 3_656 . ?
N2 C1 C2 123.9(3) 3_656 . ?
N1 C1 C2 119.3(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N4 C6 N3 116.6(2) 3_656 . ?
N4 C6 C7 122.8(3) 3_656 . ?
N3 C6 C7 120.6(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9A 120.9 . . ?
C8 C9 H9A 120.9 . . ?
N3 C10 C9 123.5(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C5 N1 C1 N2 -173.3(2) . . . 3_656 ?
Ru1 N1 C1 N2 4.3(3) . . . 3_656 ?
C5 N1 C1 C2 3.9(4) . . . . ?
Ru1 N1 C1 C2 -178.48(18) . . . . ?
N2 C1 C2 C3 173.3(2) 3_656 . . . ?
N1 C1 C2 C3 -3.7(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C1 N1 C5 C4 -1.7(4) . . . . ?
Ru1 N1 C5 C4 -179.2(2) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C10 N3 C6 N4 177.0(2) . . . 3_656 ?
Ru1 N3 C6 N4 -3.6(3) . . . 3_656 ?
C10 N3 C6 C7 -1.8(4) . . . . ?
Ru1 N3 C6 C7 177.6(2) . . . . ?
N4 C6 C7 C8 -176.5(3) 3_656 . . . ?
N3 C6 C7 C8 2.2(4) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C6 N3 C10 C9 -0.2(4) . . . . ?
Ru1 N3 C10 C9 -179.6(2) . . . . ?
C8 C9 C10 N3 1.7(5) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.091




_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_complex2-[Ru2(ammp)4Cl2]
_database_code_depnum_ccdc_archive 'CCDC 1916684'
loop_
_audit_author_name
_audit_author_address
'Yusuke Kataoka'
;Shimane University
Japan
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 Cl2 N8 O2 Ru2'
_chemical_formula_weight         817.74

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'
O O 0.0106 0.0060 '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                   8.8746(3)
_cell_length_b                   9.9417(3)
_cell_length_c                   10.5840(4)
_cell_angle_alpha                85.558(3)
_cell_angle_beta                 85.197(3)
_cell_angle_gamma                65.274(3)
_cell_volume                     844.29(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6733
_cell_measurement_theta_min      2.2200
_cell_measurement_theta_max      30.0410

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.105
_exptl_absorpt_coefficient_mu    1.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9038
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         25.999
_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             3311
_reflns_number_gt                2887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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)+(0.0938P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3311
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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 0.07403(3) 0.07316(3) 0.47848(3) 0.01576(18) Uani 1 1 d . . . . .
Cl1 Cl 0.27246(13) 0.19502(12) 0.42800(11) 0.0250(3) Uani 1 1 d . . . . .
O16 O 0.3210(5) 0.0889(5) 0.0980(3) 0.0492(11) Uani 1 1 d . . . . .
N1 N -0.1370(4) 0.2546(4) 0.4213(3) 0.0157(7) Uani 1 1 d . . . . .
N2 N -0.2732(4) 0.1027(4) 0.4614(3) 0.0178(7) Uani 1 1 d . . . . .
H2A H -0.3643 0.0916 0.4622 0.021 Uiso 1 1 calc R U . . .
N3 N -0.0139(4) -0.1500(4) 0.3391(3) 0.0170(7) Uani 1 1 d . . . . .
N4 N 0.1136(4) 0.0093(4) 0.2997(3) 0.0183(7) Uani 1 1 d . . . . .
H4A H 0.1646 0.0486 0.2470 0.022 Uiso 1 1 calc R U . . .
C1 C -0.2792(5) 0.2334(5) 0.4208(4) 0.0193(9) Uani 1 1 d . . . . .
C2 C -0.4258(5) 0.3518(4) 0.3771(4) 0.0188(9) Uani 1 1 d . . . . .
H2 H -0.5233 0.3381 0.3775 0.023 Uiso 1 1 calc R U . . .
C3 C -0.4258(5) 0.4847(4) 0.3347(4) 0.0239(9) Uani 1 1 d . . . . .
C4 C -0.2777(5) 0.5031(5) 0.3381(4) 0.0226(10) Uani 1 1 d . . . . .
H4 H -0.2739 0.5930 0.3111 0.027 Uiso 1 1 calc R U . . .
C5 C -0.1392(5) 0.3881(5) 0.3814(4) 0.0249(10) Uani 1 1 d . . . . .
H5 H -0.0422 0.4021 0.3836 0.030 Uiso 1 1 calc R U . . .
C6 C -0.5785(5) 0.6080(5) 0.2857(5) 0.0317(11) Uani 1 1 d . . . . .
H6A H -0.5549 0.6924 0.2603 0.038 Uiso 1 1 calc R U . . .
H6B H -0.6125 0.5762 0.2140 0.038 Uiso 1 1 calc R U . . .
H6C H -0.6661 0.6347 0.3512 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0680(5) -0.0883(4) 0.2553(4) 0.0166(9) Uani 1 1 d . . . . .
C8 C 0.1023(5) -0.1299(5) 0.1271(4) 0.0214(9) Uani 1 1 d . . . . .
H8 H 0.1503 -0.0818 0.0692 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0654(5) -0.2401(4) 0.0879(4) 0.0234(9) Uani 1 1 d . . . . .
C10 C -0.0074(5) -0.3096(5) 0.1779(4) 0.0269(10) Uani 1 1 d . . . . .
H10 H -0.0297 -0.3877 0.1553 0.032 Uiso 1 1 calc R U . . .
C11 C -0.0452(5) -0.2618(5) 0.2985(4) 0.0232(10) Uani 1 1 d . . . . .
H11 H -0.0952 -0.3082 0.3563 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1068(6) -0.2882(5) -0.0468(4) 0.0319(11) Uani 1 1 d . . . . .
H12A H 0.0724 -0.3661 -0.0573 0.038 Uiso 1 1 calc R U . . .
H12B H 0.0499 -0.2056 -0.1038 0.038 Uiso 1 1 calc R U . . .
H12C H 0.2245 -0.3238 -0.0652 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4316(6) 0.1222(7) 0.1183(5) 0.0411(13) Uani 1 1 d . . . . .
C14 C 0.4336(10) 0.2609(8) 0.0730(8) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.5319 0.2666 0.0990 0.094 Uiso 1 1 calc R U . . .
H14B H 0.4334 0.2686 -0.0179 0.094 Uiso 1 1 calc R U . . .
H14C H 0.3371 0.3406 0.1078 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5796(7) 0.0185(8) 0.1881(5) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.6539 0.0651 0.1948 0.080 Uiso 1 1 calc R U . . .
H15B H 0.5437 -0.0053 0.2716 0.080 Uiso 1 1 calc R U . . .
H15C H 0.6360 -0.0707 0.1428 0.080 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 N4 1.999(3) . ?
Ru1 N2 2.004(3) 2_556 ?
Ru1 N3 2.076(4) 2_556 ?
Ru1 N1 2.079(3) . ?
Ru1 Ru1 2.3336(6) 2_556 ?
Ru1 Cl1 2.5262(11) . ?
O16 C13 1.199(6) . ?
N1 C5 1.354(5) . ?
N1 C1 1.364(5) . ?
N2 C1 1.318(5) . ?
N2 Ru1 2.004(3) 2_556 ?
N2 H2A 0.8600 . ?
N3 C11 1.360(5) . ?
N3 C7 1.368(6) . ?
N3 Ru1 2.076(4) 2_556 ?
N4 C7 1.325(5) . ?
N4 H4A 0.8600 . ?
C1 C2 1.424(5) . ?
C2 C3 1.362(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(6) . ?
C3 C6 1.496(5) . ?
C4 C5 1.365(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.421(6) . ?
C8 C9 1.368(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(6) . ?
C9 C12 1.506(6) . ?
C10 C11 1.363(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.431(9) . ?
C13 C15 1.499(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
N4 Ru1 N2 93.38(13) . 2_556 ?
N4 Ru1 N3 175.52(11) . 2_556 ?
N2 Ru1 N3 90.86(13) 2_556 2_556 ?
N4 Ru1 N1 87.92(13) . . ?
N2 Ru1 N1 178.16(12) 2_556 . ?
N3 Ru1 N1 87.81(13) 2_556 . ?
N4 Ru1 Ru1 88.19(11) . 2_556 ?
N2 Ru1 Ru1 86.82(10) 2_556 2_556 ?
N3 Ru1 Ru1 90.57(10) 2_556 2_556 ?
N1 Ru1 Ru1 91.93(10) . 2_556 ?
N4 Ru1 Cl1 88.58(11) . . ?
N2 Ru1 Cl1 85.36(10) 2_556 . ?
N3 Ru1 Cl1 93.24(10) 2_556 . ?
N1 Ru1 Cl1 95.97(10) . . ?
Ru1 Ru1 Cl1 171.35(3) 2_556 . ?
C5 N1 C1 119.2(3) . . ?
C5 N1 Ru1 124.1(3) . . ?
C1 N1 Ru1 116.7(3) . . ?
C1 N2 Ru1 126.9(3) . 2_556 ?
C1 N2 H2A 116.6 . . ?
Ru1 N2 H2A 116.6 2_556 . ?
C11 N3 C7 117.6(4) . . ?
C11 N3 Ru1 124.2(3) . 2_556 ?
C7 N3 Ru1 118.1(3) . 2_556 ?
C7 N4 Ru1 125.6(3) . . ?
C7 N4 H4A 117.2 . . ?
Ru1 N4 H4A 117.2 . . ?
N2 C1 N1 117.6(3) . . ?
N2 C1 C2 123.2(4) . . ?
N1 C1 C2 119.2(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 118.1(4) . . ?
C2 C3 C6 121.3(4) . . ?
C4 C3 C6 120.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N3 117.1(4) . . ?
N4 C7 C8 122.6(4) . . ?
N3 C7 C8 120.3(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 C12 120.8(4) . . ?
C10 C9 C12 121.1(4) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N3 C11 C10 123.6(4) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O16 C13 C14 122.1(6) . . ?
O16 C13 C15 122.0(6) . . ?
C14 C13 C15 115.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 N2 C1 N1 -1.4(6) 2_556 . . . ?
Ru1 N2 C1 C2 178.6(3) 2_556 . . . ?
C5 N1 C1 N2 -179.3(3) . . . . ?
Ru1 N1 C1 N2 2.8(5) . . . . ?
C5 N1 C1 C2 0.7(6) . . . . ?
Ru1 N1 C1 C2 -177.2(3) . . . . ?
N2 C1 C2 C3 -179.3(4) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
C1 C2 C3 C4 -1.5(7) . . . . ?
C1 C2 C3 C6 178.4(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C6 C3 C4 C5 -178.9(4) . . . . ?
C1 N1 C5 C4 -1.2(7) . . . . ?
Ru1 N1 C5 C4 176.5(3) . . . . ?
C3 C4 C5 N1 0.4(7) . . . . ?
Ru1 N4 C7 N3 0.4(5) . . . . ?
Ru1 N4 C7 C8 -179.2(2) . . . . ?
C11 N3 C7 N4 -173.0(3) . . . . ?
Ru1 N3 C7 N4 4.6(4) 2_556 . . . ?
C11 N3 C7 C8 6.5(5) . . . . ?
Ru1 N3 C7 C8 -175.8(2) 2_556 . . . ?
N4 C7 C8 C9 174.5(3) . . . . ?
N3 C7 C8 C9 -5.0(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C12 -177.9(3) . . . . ?
C8 C9 C10 C11 2.7(6) . . . . ?
C12 C9 C10 C11 -179.1(4) . . . . ?
C7 N3 C11 C10 -3.6(6) . . . . ?
Ru1 N3 C11 C10 178.9(3) 2_556 . . . ?
C9 C10 C11 N3 -1.1(6) . . . . ?

_refine_diff_density_max         1.867
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.275





_exptl_crystal_preparation       'Magnetic properties'
