# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_AM_221214_1
_database_code_depnum_ccdc_archive 'CCDC 1866863'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Cl2 N4 O4 Ru'
_chemical_formula_weight         708.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4288(6)
_cell_length_b                   11.9755(4)
_cell_length_c                   8.8550(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.424(4)
_cell_angle_gamma                90
_cell_volume                     1474.97(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2968
_cell_measurement_theta_min      3.1710
_cell_measurement_theta_max      66.2210

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    6.344
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5495
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.873
_diffrn_reflns_theta_max         66.220
_diffrn_reflns_theta_full        66.220
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2573
_reflns_number_gt                2354
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0566P)²+0.0788P] 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         2573
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
C15 C 0.5170(2) 0.7900(3) 0.1884(4) 0.0385(8) Uani 1 1 d . . . . .
H15A H 0.525808 0.712815 0.166489 0.058 Uiso 1 1 calc R U . . .
H15B H 0.450666 0.803289 0.183319 0.058 Uiso 1 1 calc R U . . .
H15C H 0.556084 0.808098 0.291306 0.058 Uiso 1 1 calc R U . . .
C6 C 0.63728(19) 0.8506(2) 0.0683(3) 0.0244(6) Uani 1 1 d . . . . .
C5 C 0.70483(19) 0.7755(2) 0.1537(3) 0.0239(6) Uani 1 1 d . . . . .
H5 H 0.687587 0.725008 0.221238 0.029 Uiso 1 1 calc R U . . .
C4 C 0.79811(19) 0.7761(2) 0.1377(3) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.842939 0.725185 0.193478 0.027 Uiso 1 1 calc R U . . .
C3 C 0.82466(18) 0.8525(2) 0.0388(3) 0.0211(6) Uani 1 1 d . . . . .
C8 C 0.75652(18) 0.9275(2) -0.0468(3) 0.0202(5) Uani 1 1 d . . . . .
H8 H 0.774029 0.979127 -0.112660 0.024 Uiso 1 1 calc R U . . .
C7 C 0.66309(18) 0.9252(2) -0.0339(3) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.617434 0.973628 -0.093717 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9666(2) 0.7655(2) 0.0213(3) 0.0230(6) Uani 1 1 d . . . . .
H1 H 0.945110 0.698319 0.052341 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6455(2) 1.0235(3) 0.5063(4) 0.0329(7) Uani 1 1 d . . . . .
H16A H 0.652847 0.946577 0.481059 0.049 Uiso 1 1 calc R U . . .
H16B H 0.591245 1.030957 0.549005 0.049 Uiso 1 1 calc R U . . .
H16C H 0.702529 1.048368 0.581974 0.049 Uiso 1 1 calc R U . . .
C12 C 0.70487(18) 1.0962(2) 0.2995(3) 0.0230(6) Uani 1 1 d . . . . .
C11 C 0.78906(19) 1.0338(2) 0.3469(3) 0.0206(5) Uani 1 1 d . . . . .
H11 H 0.797585 0.984354 0.430505 0.025 Uiso 1 1 calc R U . . .
C10 C 0.85995(18) 1.0456(2) 0.2693(3) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.915607 1.002884 0.300023 0.024 Uiso 1 1 calc R U . . .
C9 C 0.84912(19) 1.1204(2) 0.1465(3) 0.0209(6) Uani 1 1 d . . . . .
C14 C 0.76462(19) 1.1835(2) 0.0994(3) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.756676 1.233875 0.016926 0.028 Uiso 1 1 calc R U . . .
C13 C 0.69350(19) 1.1712(2) 0.1749(3) 0.0252(6) Uani 1 1 d . . . . .
H13 H 0.637364 1.212980 0.142839 0.030 Uiso 1 1 calc R U . . .
C2 C 0.94656(19) 1.2274(2) 0.0293(3) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.909011 1.289791 0.033675 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 1.09287(4) 0.97107(6) 0.26364(7) 0.02021(16) Uani 1 1 d . . . . .
N1 N 0.92019(15) 0.85838(19) 0.0212(2) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.92382(15) 1.12838(18) 0.0685(3) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.54445(13) 0.85773(18) 0.0763(3) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.63051(13) 1.08957(17) 0.3679(2) 0.0270(4) Uani 1 1 d . . . . .
Ru1 Ru 1.000000 1.000000 0.000000 0.01606(13) Uani 1 2 d S . P . .


_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
C15 O1 1.417(4) . ?
C6 O1 1.363(3) . ?
C6 C7 1.391(4) . ?
C6 C5 1.393(4) . ?
C5 C4 1.390(4) . ?
C4 C3 1.389(4) . ?
C3 C8 1.397(4) . ?
C3 N1 1.429(3) . ?
C8 C7 1.383(4) . ?
C1 N1 1.298(4) . ?
C1 C2 1.441(4) 3_775 ?
C16 O2 1.426(4) . ?
C12 O2 1.368(3) . ?
C12 C11 1.392(4) . ?
C12 C13 1.398(4) . ?
C11 C10 1.383(4) . ?
C10 C9 1.385(4) . ?
C9 C14 1.401(4) . ?
C9 N2 1.430(4) . ?
C14 C13 1.374(4) . ?
C2 N2 1.302(4) . ?
Cl1 Ru1 2.3878(6) . ?
N1 Ru1 2.086(2) . ?
N2 Ru1 2.072(2) . ?

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
O1 C6 C7 115.5(2) . . ?
O1 C6 C5 124.6(3) . . ?
C7 C6 C5 119.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C3 C8 119.5(3) . . ?
C4 C3 N1 122.5(2) . . ?
C8 C3 N1 118.0(2) . . ?
C7 C8 C3 120.2(3) . . ?
C8 C7 C6 120.1(2) . . ?
N1 C1 C2 116.1(2) . 3_775 ?
O2 C12 C11 124.0(3) . . ?
O2 C12 C13 116.5(2) . . ?
C11 C12 C13 119.5(3) . . ?
C10 C11 C12 119.8(3) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C9 C14 119.4(3) . . ?
C10 C9 N2 118.7(2) . . ?
C14 C9 N2 121.9(2) . . ?
C13 C14 C9 120.0(3) . . ?
C14 C13 C12 120.5(3) . . ?
N2 C2 C1 116.0(2) . 3_775 ?
C1 N1 C3 118.0(2) . . ?
C1 N1 Ru1 113.54(18) . . ?
C3 N1 Ru1 128.39(17) . . ?
C2 N2 C9 117.8(2) . . ?
C2 N2 Ru1 114.00(19) . . ?
C9 N2 Ru1 128.19(17) . . ?
C6 O1 C15 117.5(2) . . ?
C12 O2 C16 117.1(2) . . ?
N2 Ru1 N2 180.0 3_775 . ?
N2 Ru1 N1 103.20(9) 3_775 3_775 ?
N2 Ru1 N1 76.80(9) . 3_775 ?
N2 Ru1 N1 76.80(9) 3_775 . ?
N2 Ru1 N1 103.20(9) . . ?
N1 Ru1 N1 180.0 3_775 . ?
N2 Ru1 Cl1 91.43(6) 3_775 3_775 ?
N2 Ru1 Cl1 88.57(6) . 3_775 ?
N1 Ru1 Cl1 88.50(6) 3_775 3_775 ?
N1 Ru1 Cl1 91.50(6) . 3_775 ?
N2 Ru1 Cl1 88.57(6) 3_775 . ?
N2 Ru1 Cl1 91.43(6) . . ?
N1 Ru1 Cl1 91.50(6) 3_775 . ?
N1 Ru1 Cl1 88.50(6) . . ?
Cl1 Ru1 Cl1 180.0 3_775 . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_AM-8
_database_code_depnum_ccdc_archive 'CCDC 1866868'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl8 N4 Ru'
_chemical_formula_weight         831.25

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'
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      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                   10.8657(2)
_cell_length_b                   13.3710(2)
_cell_length_c                   14.4857(3)
_cell_angle_alpha                112.6980(10)
_cell_angle_beta                 94.0140(10)
_cell_angle_gamma                113.0940(10)
_cell_volume                     1724.14(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    345
_cell_measurement_theta_min      1.578
_cell_measurement_theta_max      27.572

_exptl_crystal_description       block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30195
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7938
_reflns_number_gt                6057
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0483P)²+0.3279P] 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         7938
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.44216(3) 0.22286(2) 0.48232(2) 0.03346(9) Uani 1 1 d . . . . .
Cl1 Cl 0.25724(8) 0.27571(7) 0.51645(7) 0.0430(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28417(8) 0.01997(7) 0.35316(7) 0.0429(2) Uani 1 1 d . . . . .
Cl3 Cl 1.00484(17) 0.70880(18) 0.27138(18) 0.1395(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7321(2) 0.5277(2) 0.14177(13) 0.1496(8) Uani 1 1 d . . . . .
Cl5 Cl 0.85773(14) 0.50127(13) 0.30551(12) 0.0978(4) Uani 1 1 d . . . . .
Cl6 Cl 0.2260(2) 0.71872(18) 0.09911(17) 0.1465(7) Uani 1 1 d . . . . .
Cl7 Cl 0.09737(19) 0.82392(17) 0.01361(15) 0.1370(7) Uani 1 1 d . . . . .
Cl8 Cl 0.38971(19) 0.90610(19) 0.05048(15) 0.1443(7) Uani 1 1 d . . . . .
N1 N 0.6058(3) 0.1829(2) 0.4763(2) 0.0384(6) Uani 1 1 d . . . . .
N2 N 0.4382(3) 0.1600(2) 0.5914(2) 0.0383(6) Uani 1 1 d . . . . .
N3 N 0.5879(3) 0.3968(2) 0.5737(2) 0.0398(6) Uani 1 1 d . . . . .
N4 N 0.4685(3) 0.2976(2) 0.3807(2) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.6339(4) 0.1515(3) 0.5461(3) 0.0457(8) Uani 1 1 d . . . . .
H1 H 0.711539 0.139247 0.554692 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5400(4) 0.1369(3) 0.6090(3) 0.0479(9) Uani 1 1 d . . . . .
H2 H 0.551050 0.112239 0.659589 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3358(4) 0.1378(3) 0.6495(3) 0.0470(8) Uani 1 1 d . . . . .
C14 C 0.3757(5) 0.1858(4) 0.7560(3) 0.0693(12) Uani 1 1 d . . . . .
H14 H 0.468831 0.234323 0.791750 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2754(7) 0.1608(6) 0.8087(4) 0.0977(18) Uani 1 1 d . . . . .
H13 H 0.300877 0.193955 0.880621 0.117 Uiso 1 1 calc R U . . .
C12 C 0.1372(6) 0.0866(6) 0.7552(5) 0.0970(18) Uani 1 1 d . . . . .
H12 H 0.069932 0.070395 0.790888 0.116 Uiso 1 1 calc R U . . .
C11 C 0.1004(5) 0.0377(5) 0.6501(4) 0.0750(13) Uani 1 1 d . . . . .
H11 H 0.007927 -0.014777 0.614053 0.090 Uiso 1 1 calc R U . . .
C10 C 0.1980(4) 0.0646(4) 0.5959(3) 0.0553(10) Uani 1 1 d . . . . .
H10 H 0.171251 0.033735 0.524263 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6987(3) 0.1999(3) 0.4120(3) 0.0431(8) Uani 1 1 d . . . . .
C4 C 0.6454(4) 0.1501(4) 0.3074(3) 0.0576(10) Uani 1 1 d . . . . .
H4 H 0.549975 0.107545 0.278799 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7352(5) 0.1636(5) 0.2443(4) 0.0786(13) Uani 1 1 d . . . . .
H5 H 0.700414 0.128465 0.172857 0.094 Uiso 1 1 calc R U . . .
C6 C 0.8751(5) 0.2290(5) 0.2880(5) 0.0827(15) Uani 1 1 d . . . . .
H6 H 0.935052 0.239693 0.245977 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9275(5) 0.2782(5) 0.3912(5) 0.0872(16) Uani 1 1 d . . . . .
H7 H 1.022945 0.320994 0.419424 0.105 Uiso 1 1 calc R U . . .
C8 C 0.8406(4) 0.2655(4) 0.4551(4) 0.0666(11) Uani 1 1 d . . . . .
H8 H 0.876760 0.300503 0.526374 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6529(4) 0.4460(3) 0.6812(3) 0.0433(8) Uani 1 1 d . . . . .
C22 C 0.7939(4) 0.4870(4) 0.7137(3) 0.0620(11) Uani 1 1 d . . . . .
H22 H 0.847151 0.482753 0.666156 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8543(5) 0.5342(4) 0.8172(4) 0.0800(14) Uani 1 1 d . . . . .
H21 H 0.948821 0.560606 0.839497 0.096 Uiso 1 1 calc R U . . .
C20 C 0.7775(5) 0.5427(4) 0.8879(4) 0.0774(13) Uani 1 1 d . . . . .
H20 H 0.819228 0.575777 0.957984 0.093 Uiso 1 1 calc R U . . .
C19 C 0.6373(5) 0.5018(4) 0.8539(4) 0.0740(13) Uani 1 1 d . . . . .
H19 H 0.584580 0.508360 0.901779 0.089 Uiso 1 1 calc R U . . .
C18 C 0.5739(4) 0.4516(4) 0.7505(3) 0.0599(10) Uani 1 1 d . . . . .
H18 H 0.478639 0.421796 0.728015 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6346(3) 0.4634(3) 0.5260(3) 0.0461(8) Uani 1 1 d . . . . .
H15 H 0.708124 0.541493 0.559679 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5664(4) 0.4093(3) 0.4200(3) 0.0452(8) Uani 1 1 d . . . . .
H16 H 0.590080 0.451105 0.380320 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3901(4) 0.2454(3) 0.2756(3) 0.0444(8) Uani 1 1 d . . . . .
C24 C 0.4564(4) 0.2538(4) 0.1983(3) 0.0607(10) Uani 1 1 d . . . . .
H24 H 0.552622 0.289761 0.213286 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3786(5) 0.2084(5) 0.0993(3) 0.0761(13) Uani 1 1 d . . . . .
H25 H 0.422562 0.213883 0.047396 0.091 Uiso 1 1 calc R U . . .
C26 C 0.2359(5) 0.1550(5) 0.0767(4) 0.0782(13) Uani 1 1 d . . . . .
H26 H 0.184143 0.125073 0.009725 0.094 Uiso 1 1 calc R U . . .
C27 C 0.1703(5) 0.1460(4) 0.1525(3) 0.0660(11) Uani 1 1 d . . . . .
H27 H 0.073992 0.110261 0.136764 0.079 Uiso 1 1 calc R U . . .
C28 C 0.2459(4) 0.1894(3) 0.2523(3) 0.0514(9) Uani 1 1 d . . . . .
H28 H 0.200915 0.181322 0.303198 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8438(5) 0.6045(5) 0.2658(4) 0.0802(14) Uani 1 1 d . . . . .
H29 H 0.803484 0.649427 0.313658 0.096 Uiso 1 1 calc R U . . .
C30 C 0.2439(5) 0.8493(4) 0.0925(4) 0.0815(14) Uani 1 1 d . . . . .
H30 H 0.257422 0.910201 0.162532 0.098 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 N3 2.028(3) . ?
Ru1 N1 2.046(2) . ?
Ru1 N2 2.053(2) . ?
Ru1 N4 2.053(3) . ?
Ru1 Cl1 2.4010(8) . ?
Ru1 Cl2 2.4055(8) . ?
Cl3 C29 1.729(5) . ?
Cl4 C29 1.747(5) . ?
Cl5 C29 1.739(5) . ?
Cl6 C30 1.721(5) . ?
Cl7 C30 1.726(5) . ?
Cl8 C30 1.734(5) . ?
N1 C1 1.293(4) . ?
N1 C3 1.434(4) . ?
N2 C2 1.293(4) . ?
N2 C9 1.449(4) . ?
N3 C15 1.301(4) . ?
N3 C17 1.431(4) . ?
N4 C16 1.304(4) . ?
N4 C23 1.436(4) . ?
C1 C2 1.421(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C9 C14 1.379(5) . ?
C9 C10 1.380(5) . ?
C14 C13 1.383(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.383(7) . ?
C13 H13 0.9300 . ?
C12 C11 1.359(7) . ?
C12 H12 0.9300 . ?
C11 C10 1.380(5) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C3 C4 1.367(5) . ?
C3 C8 1.385(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.349(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C17 C18 1.365(5) . ?
C17 C22 1.382(5) . ?
C22 C21 1.373(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.364(6) . ?
C21 H21 0.9300 . ?
C20 C19 1.377(6) . ?
C20 H20 0.9300 . ?
C19 C18 1.373(6) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C15 C16 1.413(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C23 C24 1.391(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9800 . ?
C30 H30 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
N3 Ru1 N1 84.98(10) . . ?
N3 Ru1 N2 97.34(11) . . ?
N1 Ru1 N2 77.43(10) . . ?
N3 Ru1 N4 77.57(11) . . ?
N1 Ru1 N4 98.50(10) . . ?
N2 Ru1 N4 173.84(11) . . ?
N3 Ru1 Cl1 91.92(7) . . ?
N1 Ru1 Cl1 171.27(8) . . ?
N2 Ru1 Cl1 94.93(8) . . ?
N4 Ru1 Cl1 88.76(7) . . ?
N3 Ru1 Cl2 171.36(8) . . ?
N1 Ru1 Cl2 91.89(8) . . ?
N2 Ru1 Cl2 89.80(8) . . ?
N4 Ru1 Cl2 94.99(8) . . ?
Cl1 Ru1 Cl2 92.29(3) . . ?
C1 N1 C3 118.4(3) . . ?
C1 N1 Ru1 114.7(2) . . ?
C3 N1 Ru1 126.5(2) . . ?
C2 N2 C9 116.9(3) . . ?
C2 N2 Ru1 115.0(2) . . ?
C9 N2 Ru1 128.1(2) . . ?
C15 N3 C17 118.5(3) . . ?
C15 N3 Ru1 115.6(2) . . ?
C17 N3 Ru1 125.4(2) . . ?
C16 N4 C23 116.9(3) . . ?
C16 N4 Ru1 114.3(2) . . ?
C23 N4 Ru1 128.7(2) . . ?
N1 C1 C2 116.6(3) . . ?
N1 C1 H1 121.7 . . ?
C2 C1 H1 121.7 . . ?
N2 C2 C1 115.7(3) . . ?
N2 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C14 C9 C10 120.7(4) . . ?
C14 C9 N2 120.6(3) . . ?
C10 C9 N2 118.7(3) . . ?
C9 C14 C13 119.0(4) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C4 C3 C8 120.5(4) . . ?
C4 C3 N1 119.1(3) . . ?
C8 C3 N1 120.4(3) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C3 C8 H8 120.4 . . ?
C18 C17 C22 120.8(4) . . ?
C18 C17 N3 119.2(3) . . ?
C22 C17 N3 120.0(3) . . ?
C21 C22 C17 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N3 C15 C16 115.7(3) . . ?
N3 C15 H15 122.2 . . ?
C16 C15 H15 122.2 . . ?
N4 C16 C15 116.4(3) . . ?
N4 C16 H16 121.8 . . ?
C15 C16 H16 121.8 . . ?
C24 C23 C28 120.0(4) . . ?
C24 C23 N4 120.8(3) . . ?
C28 C23 N4 119.2(3) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
Cl3 C29 Cl5 111.2(3) . . ?
Cl3 C29 Cl4 111.5(3) . . ?
Cl5 C29 Cl4 110.3(3) . . ?
Cl3 C29 H29 107.9 . . ?
Cl5 C29 H29 107.9 . . ?
Cl4 C29 H29 107.9 . . ?
Cl6 C30 Cl7 111.4(3) . . ?
Cl6 C30 Cl8 109.7(3) . . ?
Cl7 C30 Cl8 111.3(3) . . ?
Cl6 C30 H30 108.1 . . ?
Cl7 C30 H30 108.1 . . ?
Cl8 C30 H30 108.1 . . ?

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_SB_AM_13P-1
_database_code_depnum_ccdc_archive 'CCDC 1866869'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Cl6 N4 Ru'
_chemical_formula_weight         730.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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      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                   7.2857(9)
_cell_length_b                   13.9992(17)
_cell_length_c                   14.5426(18)
_cell_angle_alpha                78.661(8)
_cell_angle_beta                 89.453(8)
_cell_angle_gamma                84.435(8)
_cell_volume                     1447.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15396
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6501
_reflns_number_gt                3019
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.2000P)²] 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         6501
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.1302
_refine_ls_wR_factor_ref         0.4469
_refine_ls_wR_factor_gt          0.4114
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_restrained_S_all      1.348
_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 0.000000 0.500000 0.500000 0.0393(5) Uani 1 2 d S . P . .
Ru2 Ru 0.500000 0.000000 0.500000 0.0429(6) Uani 1 2 d S . P . .
Cl2 Cl -0.0642(14) 0.2432(5) 0.1040(4) 0.123(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2720(12) 0.4580(8) 0.9974(4) 0.139(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2125(6) 0.6113(3) 0.4287(3) 0.0506(10) Uani 1 1 d . . . . .
Cl4 Cl 0.4129(6) -0.1581(3) 0.5679(3) 0.0543(11) Uani 1 1 d . . . . .
Cl5 Cl 0.0580(8) 0.1288(5) 0.9216(4) 0.0869(18) Uani 1 1 d . . . . .
Cl6 Cl 0.4366(10) -0.1776(5) 0.0544(4) 0.099(2) Uani 1 1 d . . . . .
N2 N 0.2008(19) 0.4367(9) 0.5988(9) 0.045(3) Uani 1 1 d . . . . .
N1 N 0.1426(17) 0.3940(9) 0.4370(9) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.3316(19) 0.0090(9) 0.3838(9) 0.046(3) Uani 1 1 d . . . . .
N3 N 0.2532(18) 0.0634(9) 0.5425(9) 0.045(3) Uani 1 1 d . . . . .
C2 C 0.331(2) 0.3839(13) 0.5654(12) 0.052(4) Uani 1 1 d . . . . .
H2 H 0.442258 0.363001 0.597443 0.063 Uiso 1 1 calc R U . . .
C1 C 0.296(2) 0.3595(13) 0.4770(12) 0.057(4) Uani 1 1 d . . . . .
H1 H 0.381050 0.319910 0.449759 0.068 Uiso 1 1 calc R U . . .
C3 C 0.094(2) 0.3567(11) 0.3571(11) 0.048(4) Uani 1 1 d . . . . .
C4 C -0.083(3) 0.3332(12) 0.3481(12) 0.054(4) Uani 1 1 d . . . . .
H4 H -0.170903 0.342951 0.393091 0.065 Uiso 1 1 calc R U . . .
C5 C -0.130(3) 0.2947(13) 0.2713(12) 0.061(5) Uani 1 1 d . . . . .
H5 H -0.246235 0.273646 0.266469 0.074 Uiso 1 1 calc R U . . .
C6 C -0.003(4) 0.2886(15) 0.2036(15) 0.083(7) Uani 1 1 d . . . . .
C7 C 0.175(4) 0.3103(16) 0.2082(15) 0.082(7) Uani 1 1 d . . . . .
H7 H 0.258025 0.302242 0.160776 0.098 Uiso 1 1 calc R U . . .
C8 C 0.228(3) 0.3457(13) 0.2883(12) 0.060(5) Uani 1 1 d . . . . .
H8 H 0.347518 0.361132 0.295124 0.072 Uiso 1 1 calc R U . . .
C9 C 0.218(2) 0.4468(12) 0.6932(11) 0.047(4) Uani 1 1 d . . . . .
C10 C 0.392(3) 0.4580(14) 0.7312(13) 0.063(5) Uani 1 1 d . . . . .
H10 H 0.496428 0.460633 0.693870 0.076 Uiso 1 1 calc R U . . .
C11 C 0.403(3) 0.4648(15) 0.8239(14) 0.072(6) Uani 1 1 d . . . . .
H11 H 0.514020 0.477207 0.848506 0.087 Uiso 1 1 calc R U . . .
C12 C 0.256(3) 0.454(2) 0.8787(14) 0.085(7) Uani 1 1 d . . . . .
C13 C 0.088(3) 0.4401(15) 0.8454(13) 0.070(5) Uani 1 1 d . . . . .
H13 H -0.012393 0.432728 0.885268 0.084 Uiso 1 1 calc R U . . .
C14 C 0.069(3) 0.4374(12) 0.7519(12) 0.054(4) Uani 1 1 d . . . . .
H14 H -0.044857 0.429147 0.728285 0.065 Uiso 1 1 calc R U . . .
C16 C 0.174(2) 0.0657(11) 0.3859(12) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.095037 0.084800 0.334142 0.059 Uiso 1 1 calc R U . . .
C15 C 0.135(3) 0.0943(13) 0.4718(14) 0.064(5) Uani 1 1 d . . . . .
H15 H 0.028408 0.134329 0.479019 0.077 Uiso 1 1 calc R U . . .
C17 C 0.197(3) 0.0798(12) 0.6317(13) 0.055(5) Uani 1 1 d . . . . .
C18 C 0.106(3) 0.1691(13) 0.6435(13) 0.059(5) Uani 1 1 d . . . . .
H18 H 0.075563 0.218211 0.591380 0.071 Uiso 1 1 calc R U . . .
C19 C 0.060(3) 0.1845(14) 0.7312(15) 0.069(6) Uani 1 1 d . . . . .
H19 H 0.000507 0.243844 0.739648 0.083 Uiso 1 1 calc R U . . .
C20 C 0.106(3) 0.1084(15) 0.8082(14) 0.064(5) Uani 1 1 d . . . . .
C21 C 0.197(2) 0.0212(15) 0.7975(14) 0.062(5) Uani 1 1 d . . . . .
H21 H 0.230428 -0.027095 0.849816 0.075 Uiso 1 1 calc R U . . .
C22 C 0.237(2) 0.0058(12) 0.7105(12) 0.048(4) Uani 1 1 d . . . . .
H22 H 0.291484 -0.054988 0.702942 0.057 Uiso 1 1 calc R U . . .
C23 C 0.355(2) -0.0348(14) 0.3038(13) 0.055(4) Uani 1 1 d . . . . .
C24 C 0.324(2) 0.0212(14) 0.2155(13) 0.059(5) Uani 1 1 d . . . . .
H24 H 0.286884 0.087730 0.208310 0.070 Uiso 1 1 calc R U . . .
C25 C 0.347(3) -0.0212(15) 0.1369(13) 0.064(5) Uani 1 1 d . . . . .
H25 H 0.325224 0.016241 0.076989 0.077 Uiso 1 1 calc R U . . .
C26 C 0.403(2) -0.1220(16) 0.1500(15) 0.065(5) Uani 1 1 d . . . . .
C27 C 0.432(3) -0.1758(15) 0.2396(14) 0.062(5) Uani 1 1 d . . . . .
H27 H 0.468198 -0.242543 0.248477 0.074 Uiso 1 1 calc R U . . .
C28 C 0.408(3) -0.1324(14) 0.3150(13) 0.058(5) Uani 1 1 d . . . . .
H28 H 0.428669 -0.169707 0.375038 0.070 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 N2 2.069(14) . ?
Ru1 N2 2.069(14) 2_566 ?
Ru1 N1 2.083(11) . ?
Ru1 N1 2.083(11) 2_566 ?
Ru1 Cl1 2.388(4) 2_566 ?
Ru1 Cl1 2.388(4) . ?
Ru2 N3 2.070(12) . ?
Ru2 N3 2.070(12) 2_656 ?
Ru2 N4 2.075(12) 2_656 ?
Ru2 N4 2.075(12) . ?
Ru2 Cl4 2.382(4) . ?
Ru2 Cl4 2.382(4) 2_656 ?
Cl2 C6 1.77(2) . ?
Cl3 C12 1.745(19) . ?
Cl5 C20 1.756(18) . ?
Cl6 C26 1.725(18) . ?
N2 C2 1.30(2) . ?
N2 C9 1.416(19) . ?
N1 C1 1.27(2) . ?
N1 C3 1.43(2) . ?
N4 C16 1.34(2) . ?
N4 C23 1.42(2) . ?
N3 C15 1.32(2) . ?
N3 C17 1.41(2) . ?
C2 C1 1.43(2) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C3 C4 1.37(2) . ?
C3 C8 1.41(2) . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.36(3) . ?
C7 C8 1.42(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.37(2) . ?
C9 C10 1.42(2) . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.33(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.36(3) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C15 1.40(2) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.40(2) . ?
C17 C18 1.40(2) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.40(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.36(3) . ?
C21 C22 1.35(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.36(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.41(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(3) . ?
C27 C28 1.36(2) . ?
C27 H27 0.9300 . ?
C28 H28 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
N2 Ru1 N2 180.0(5) . 2_566 ?
N2 Ru1 N1 77.1(5) . . ?
N2 Ru1 N1 102.9(5) 2_566 . ?
N2 Ru1 N1 102.9(5) . 2_566 ?
N2 Ru1 N1 77.1(5) 2_566 2_566 ?
N1 Ru1 N1 180.0 . 2_566 ?
N2 Ru1 Cl1 91.3(4) . 2_566 ?
N2 Ru1 Cl1 88.7(4) 2_566 2_566 ?
N1 Ru1 Cl1 92.1(3) . 2_566 ?
N1 Ru1 Cl1 87.9(3) 2_566 2_566 ?
N2 Ru1 Cl1 88.7(4) . . ?
N2 Ru1 Cl1 91.3(4) 2_566 . ?
N1 Ru1 Cl1 87.9(3) . . ?
N1 Ru1 Cl1 92.1(3) 2_566 . ?
Cl1 Ru1 Cl1 180.0 2_566 . ?
N3 Ru2 N3 180.0 . 2_656 ?
N3 Ru2 N4 101.9(5) . 2_656 ?
N3 Ru2 N4 78.1(5) 2_656 2_656 ?
N3 Ru2 N4 78.1(5) . . ?
N3 Ru2 N4 101.9(5) 2_656 . ?
N4 Ru2 N4 180.0 2_656 . ?
N3 Ru2 Cl4 90.0(4) . . ?
N3 Ru2 Cl4 90.0(4) 2_656 . ?
N4 Ru2 Cl4 88.2(4) 2_656 . ?
N4 Ru2 Cl4 91.8(4) . . ?
N3 Ru2 Cl4 90.0(4) . 2_656 ?
N3 Ru2 Cl4 90.0(4) 2_656 2_656 ?
N4 Ru2 Cl4 91.8(4) 2_656 2_656 ?
N4 Ru2 Cl4 88.2(4) . 2_656 ?
Cl4 Ru2 Cl4 180.0 . 2_656 ?
C2 N2 C9 117.6(14) . . ?
C2 N2 Ru1 112.8(11) . . ?
C9 N2 Ru1 129.5(10) . . ?
C1 N1 C3 117.1(13) . . ?
C1 N1 Ru1 113.3(11) . . ?
C3 N1 Ru1 129.6(11) . . ?
C16 N4 C23 115.2(13) . . ?
C16 N4 Ru2 113.5(11) . . ?
C23 N4 Ru2 131.3(11) . . ?
C15 N3 C17 117.5(15) . . ?
C15 N3 Ru2 112.2(12) . . ?
C17 N3 Ru2 130.4(11) . . ?
N2 C2 C1 116.6(15) . . ?
N2 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
N1 C1 C2 117.2(16) . . ?
N1 C1 H1 121.4 . . ?
C2 C1 H1 121.4 . . ?
C4 C3 C8 121.4(16) . . ?
C4 C3 N1 119.4(14) . . ?
C8 C3 N1 119.2(16) . . ?
C3 C4 C5 119.5(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 118(2) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 125(2) . . ?
C5 C6 Cl2 119(2) . . ?
C7 C6 Cl2 116(2) . . ?
C6 C7 C8 117.3(19) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C3 C8 C7 118.2(19) . . ?
C3 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C14 C9 N2 120.1(15) . . ?
C14 C9 C10 118.7(15) . . ?
N2 C9 C10 120.9(16) . . ?
C11 C10 C9 119.0(18) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 120.1(19) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 122.5(18) . . ?
C11 C12 Cl3 120.2(17) . . ?
C13 C12 Cl3 117.3(17) . . ?
C12 C13 C14 119.0(18) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.6(17) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N4 C16 C15 115.1(15) . . ?
N4 C16 H16 122.4 . . ?
C15 C16 H16 122.4 . . ?
N3 C15 C16 118.8(16) . . ?
N3 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C22 C17 C18 119.0(16) . . ?
C22 C17 N3 119.3(14) . . ?
C18 C17 N3 121.6(17) . . ?
C19 C18 C17 120.4(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118.3(17) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C21 C20 C19 121.9(17) . . ?
C21 C20 Cl5 119.2(17) . . ?
C19 C20 Cl5 118.8(15) . . ?
C22 C21 C20 119.4(19) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C17 120.9(16) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 120.2(17) . . ?
C28 C23 N4 119.7(17) . . ?
C24 C23 N4 120.1(16) . . ?
C23 C24 C25 120.4(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 118.5(18) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 119.5(17) . . ?
C27 C26 Cl6 120.3(16) . . ?
C25 C26 Cl6 120.2(17) . . ?
C28 C27 C26 120.7(19) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 121(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?

_refine_diff_density_max         2.641
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.252

####################################################################### 
# 
# 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_SB-AM-26
_database_code_depnum_ccdc_archive 'CCDC 1866865'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 Cl2 N4 Ru'
_chemical_formula_weight         648.62

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'
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                   13.4650(4)
_cell_length_b                   12.0716(3)
_cell_length_c                   9.4185(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.729(2)
_cell_angle_gamma                90
_cell_volume                     1487.18(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    346
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23289
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3434
_reflns_number_gt                2391
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0459P)²+0.5000P] 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         3434
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_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 0.500000 0.500000 0.000000 0.03743(11) Uani 1 2 d S . P . .
Cl1 Cl 0.61639(6) 0.54437(6) 0.22564(8) 0.04993(19) Uani 1 1 d . . . . .
N1 N 0.57933(18) 0.35563(18) -0.0224(2) 0.0417(5) Uani 1 1 d . . . . .
N2 N 0.42728(18) 0.38084(18) 0.0994(2) 0.0424(5) Uani 1 1 d . . . . .
C1 C 0.5314(2) 0.2671(2) 0.0008(3) 0.0525(8) Uani 1 1 d . . . . .
H1 H 0.550986 0.197506 -0.024985 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4477(2) 0.2801(2) 0.0671(3) 0.0524(8) Uani 1 1 d . . . . .
H2 H 0.409739 0.219963 0.086197 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3557(2) 0.3946(2) 0.1886(3) 0.0459(7) Uani 1 1 d . . . . .
C15 C 0.3771(3) 0.4716(3) 0.3007(3) 0.0513(8) Uani 1 1 d . . . . .
H15 H 0.436753 0.513326 0.316738 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3095(3) 0.4860(2) 0.3885(4) 0.0561(8) Uani 1 1 d . . . . .
H14 H 0.325202 0.536889 0.464643 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2190(3) 0.4270(3) 0.3665(4) 0.0602(9) Uani 1 1 d . . . . .
C12 C 0.2006(3) 0.3491(3) 0.2555(4) 0.0709(10) Uani 1 1 d . . . . .
H12 H 0.141596 0.306310 0.240515 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2674(3) 0.3329(3) 0.1663(4) 0.0626(9) Uani 1 1 d . . . . .
H11 H 0.252677 0.280630 0.091737 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1451(3) 0.4472(4) 0.4615(4) 0.0853(12) Uani 1 1 d . . . . .
H16A H 0.171238 0.414339 0.555847 0.128 Uiso 1 1 calc R U . . .
H16B H 0.080155 0.414594 0.416762 0.128 Uiso 1 1 calc R U . . .
H16C H 0.136768 0.525449 0.472511 0.128 Uiso 1 1 calc R U . . .
C3 C 0.6749(2) 0.3431(2) -0.0612(3) 0.0433(7) Uani 1 1 d . . . . .
C4 C 0.6935(3) 0.2568(3) -0.1493(3) 0.0574(8) Uani 1 1 d . . . . .
H4 H 0.642814 0.204980 -0.185890 0.069 Uiso 1 1 calc R U . . .
C5 C 0.7879(3) 0.2488(3) -0.1820(4) 0.0703(10) Uani 1 1 d . . . . .
H5 H 0.799374 0.191813 -0.242646 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8653(3) 0.3226(3) -0.1277(4) 0.0707(10) Uani 1 1 d . . . . .
C7 C 0.8470(3) 0.4062(3) -0.0375(4) 0.0634(9) Uani 1 1 d . . . . .
H7 H 0.898884 0.455944 0.002191 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7527(2) 0.4172(2) -0.0052(3) 0.0523(7) Uani 1 1 d . . . . .
H8 H 0.741436 0.474802 0.054653 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9686(3) 0.3143(4) -0.1680(6) 0.1143(17) Uani 1 1 d . . . . .
H9A H 0.986439 0.385297 -0.200581 0.171 Uiso 1 1 calc R U . . .
H9B H 0.964150 0.260936 -0.244755 0.171 Uiso 1 1 calc R U . . .
H9C H 1.019932 0.291557 -0.083833 0.171 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 N1 2.081(2) . ?
Ru1 N1 2.081(2) 3_665 ?
Ru1 N2 2.083(2) . ?
Ru1 N2 2.083(2) 3_665 ?
Ru1 Cl1 2.3830(7) . ?
Ru1 Cl1 2.3830(7) 3_665 ?
N1 C1 1.294(4) . ?
N1 C3 1.427(3) . ?
N2 C2 1.299(3) . ?
N2 C10 1.431(3) . ?
C1 C2 1.420(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C10 C11 1.377(4) . ?
C10 C15 1.385(4) . ?
C15 C14 1.377(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.385(5) . ?
C14 H14 0.9300 . ?
C13 C12 1.384(5) . ?
C13 C16 1.508(4) . ?
C12 C11 1.382(4) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 C8 1.383(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(5) . ?
C6 C9 1.529(5) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N1 180.0 . 3_665 ?
N1 Ru1 N2 76.98(9) . . ?
N1 Ru1 N2 103.03(9) 3_665 . ?
N1 Ru1 N2 103.02(9) . 3_665 ?
N1 Ru1 N2 76.97(9) 3_665 3_665 ?
N2 Ru1 N2 180.00(11) . 3_665 ?
N1 Ru1 Cl1 91.94(7) . . ?
N1 Ru1 Cl1 88.06(7) 3_665 . ?
N2 Ru1 Cl1 91.96(7) . . ?
N2 Ru1 Cl1 88.04(7) 3_665 . ?
N1 Ru1 Cl1 88.06(7) . 3_665 ?
N1 Ru1 Cl1 91.94(7) 3_665 3_665 ?
N2 Ru1 Cl1 88.04(7) . 3_665 ?
N2 Ru1 Cl1 91.96(7) 3_665 3_665 ?
Cl1 Ru1 Cl1 180.0 . 3_665 ?
C1 N1 C3 118.2(2) . . ?
C1 N1 Ru1 112.70(19) . . ?
C3 N1 Ru1 129.09(17) . . ?
C2 N2 C10 117.1(2) . . ?
C2 N2 Ru1 113.12(19) . . ?
C10 N2 Ru1 129.62(17) . . ?
N1 C1 C2 117.6(3) . . ?
N1 C1 H1 121.2 . . ?
C2 C1 H1 121.2 . . ?
N2 C2 C1 116.2(3) . . ?
N2 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C11 C10 C15 119.7(3) . . ?
C11 C10 N2 121.7(3) . . ?
C15 C10 N2 118.6(3) . . ?
C14 C15 C10 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C12 C13 C14 117.1(3) . . ?
C12 C13 C16 122.3(3) . . ?
C14 C13 C16 120.7(3) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 N1 118.8(2) . . ?
C4 C3 N1 122.2(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C9 121.3(4) . . ?
C7 C6 C9 120.4(4) . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_SB-AM-10
_database_code_depnum_ccdc_archive 'CCDC 1866870'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H20 Cl6 N4 Ru'
_chemical_formula_weight         726.23

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.7859(12)
_cell_length_b                   15.6535(6)
_cell_length_c                   14.3195(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.084(2)
_cell_angle_gamma                90
_cell_volume                     5935.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    295
_cell_measurement_theta_min      1.511
_cell_measurement_theta_max      27.555

_exptl_crystal_description       rectangular-parallelepiped
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43999
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6826
_reflns_number_gt                4286
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+0.7222P] 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         6826
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_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 0.72223(2) 0.48020(2) 0.33923(2) 0.04192(13) Uani 1 1 d . . . . .
Cl2 Cl 0.67265(4) 0.55939(8) 0.40759(8) 0.0558(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73773(5) 0.60655(8) 0.25956(8) 0.0584(3) Uani 1 1 d . . . . .
Cl6 Cl 0.44565(5) 0.49623(11) 0.09707(10) 0.0778(4) Uani 1 1 d . . . . .
Cl3 Cl 0.55675(7) 0.11459(13) 0.22693(17) 0.1178(7) Uani 1 1 d . . . . .
Cl4 Cl 0.93013(7) 0.77221(13) 0.64222(18) 0.1223(8) Uani 1 1 d . . . . .
Cl5 Cl 0.97604(8) 0.32827(19) 0.4418(2) 0.1580(11) Uani 1 1 d . . . . .
N4 N 0.66496(14) 0.4505(2) 0.2045(2) 0.0465(8) Uani 1 1 d . . . . .
N2 N 0.77848(14) 0.4968(2) 0.4824(3) 0.0484(9) Uani 1 1 d . . . . .
N3 N 0.75884(14) 0.4151(2) 0.2652(3) 0.0477(9) Uani 1 1 d . . . . .
N1 N 0.71257(14) 0.3784(2) 0.4158(2) 0.0472(9) Uani 1 1 d . . . . .
C24 C 0.57926(18) 0.3932(3) 0.1439(3) 0.0553(11) Uani 1 1 d . . . . .
H24 H 0.591909 0.339499 0.138797 0.066 Uiso 1 1 calc R U . . .
C12 C 0.8859(2) 0.6913(4) 0.5958(4) 0.0757(16) Uani 1 1 d . . . . .
C8 C 0.6350(2) 0.3059(4) 0.4012(4) 0.0690(14) Uani 1 1 d . . . . .
H8 H 0.632187 0.342294 0.450154 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8269(2) 0.3111(4) 0.3018(5) 0.0771(16) Uani 1 1 d . . . . .
H18 H 0.803355 0.268535 0.270622 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9010(2) 0.6072(4) 0.6159(5) 0.0857(18) Uani 1 1 d . . . . .
H13 H 0.934634 0.593876 0.653930 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6035(2) 0.1909(4) 0.2850(4) 0.0715(15) Uani 1 1 d . . . . .
C14 C 0.8652(2) 0.5425(4) 0.5786(4) 0.0716(15) Uani 1 1 d . . . . .
H14 H 0.874664 0.485623 0.593205 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8362(2) 0.7111(4) 0.5383(4) 0.0675(14) Uani 1 1 d . . . . .
H11 H 0.826345 0.767941 0.525420 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8466(2) 0.4570(4) 0.3519(4) 0.0621(13) Uani 1 1 d . . . . .
H22 H 0.836202 0.512776 0.355386 0.074 Uiso 1 1 calc R U . . .
C25 C 0.5280(2) 0.4037(4) 0.1192(4) 0.0650(13) Uani 1 1 d . . . . .
H25 H 0.506268 0.357165 0.098904 0.078 Uiso 1 1 calc R U . . .
C15 C 0.73079(19) 0.3943(3) 0.1725(3) 0.0571(12) Uani 1 1 d . . . . .
H15 H 0.744341 0.368669 0.130220 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6437(2) 0.1966(3) 0.2577(4) 0.0662(13) Uani 1 1 d . . . . .
H5 H 0.646703 0.159234 0.209869 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7748(2) 0.4443(3) 0.5500(3) 0.0597(12) Uani 1 1 d . . . . .
H2 H 0.795218 0.449586 0.618631 0.072 Uiso 1 1 calc R U . . .
C1 C 0.7380(2) 0.3782(3) 0.5131(3) 0.0576(12) Uani 1 1 d . . . . .
H1 H 0.732549 0.338114 0.555664 0.069 Uiso 1 1 calc R U . . .
C10 C 0.80135(19) 0.6473(3) 0.5001(3) 0.0560(11) Uani 1 1 d . . . . .
H10 H 0.767866 0.660688 0.460735 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6788(2) 0.4123(3) 0.1387(3) 0.0587(13) Uani 1 1 d . . . . .
H16 H 0.655938 0.398013 0.073944 0.070 Uiso 1 1 calc R U . . .
C28 C 0.59248(19) 0.5417(3) 0.1817(3) 0.0566(12) Uani 1 1 d . . . . .
H28 H 0.614122 0.588244 0.203952 0.068 Uiso 1 1 calc R U . . .
C17 C 0.81138(18) 0.3939(3) 0.3064(3) 0.0525(11) Uani 1 1 d . . . . .
C9 C 0.81601(18) 0.5630(3) 0.5202(3) 0.0525(11) Uani 1 1 d . . . . .
C26 C 0.50975(19) 0.4830(4) 0.1248(3) 0.0557(12) Uani 1 1 d . . . . .
C27 C 0.5409(2) 0.5525(3) 0.1544(3) 0.0590(12) Uani 1 1 d . . . . .
H27 H 0.527744 0.606387 0.156259 0.071 Uiso 1 1 calc R U . . .
C4 C 0.67998(18) 0.2583(3) 0.3018(3) 0.0538(11) Uani 1 1 d . . . . .
H4 H 0.707534 0.262737 0.283600 0.065 Uiso 1 1 calc R U . . .
C23 C 0.61159(18) 0.4620(3) 0.1759(3) 0.0499(11) Uani 1 1 d . . . . .
C3 C 0.67545(17) 0.3132(3) 0.3726(3) 0.0494(10) Uani 1 1 d . . . . .
C21 C 0.8972(2) 0.4368(4) 0.3920(5) 0.0796(16) Uani 1 1 d . . . . .
H21 H 0.921077 0.479290 0.421337 0.096 Uiso 1 1 calc R U . . .
C20 C 0.9122(2) 0.3556(5) 0.3889(5) 0.0908(19) Uani 1 1 d . . . . .
C7 C 0.5986(2) 0.2440(4) 0.3565(5) 0.0817(17) Uani 1 1 d . . . . .
H7 H 0.571149 0.238648 0.374875 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8775(3) 0.2924(5) 0.3437(6) 0.102(2) Uani 1 1 d . . . . .
H19 H 0.888404 0.236798 0.341566 0.122 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 N1 2.015(4) . ?
Ru1 N3 2.036(4) . ?
Ru1 N4 2.040(3) . ?
Ru1 N2 2.071(4) . ?
Ru1 Cl2 2.3723(11) . ?
Ru1 Cl1 2.4106(12) . ?
Cl6 C26 1.741(5) . ?
Cl3 C6 1.747(6) . ?
Cl4 C12 1.732(6) . ?
Cl5 C20 1.744(6) . ?
N4 C16 1.303(5) . ?
N4 C23 1.438(6) . ?
N2 C2 1.306(6) . ?
N2 C9 1.440(6) . ?
N3 C15 1.296(6) . ?
N3 C17 1.430(6) . ?
N1 C1 1.295(5) . ?
N1 C3 1.431(6) . ?
C24 C23 1.379(7) . ?
C24 C25 1.386(7) . ?
C12 C11 1.377(7) . ?
C12 C13 1.381(8) . ?
C8 C3 1.383(6) . ?
C8 C7 1.385(8) . ?
C18 C19 1.373(8) . ?
C18 C17 1.381(7) . ?
C13 C14 1.393(8) . ?
C6 C5 1.361(8) . ?
C6 C7 1.369(8) . ?
C14 C9 1.371(7) . ?
C11 C10 1.369(7) . ?
C22 C21 1.376(8) . ?
C22 C17 1.383(7) . ?
C25 C26 1.363(7) . ?
C15 C16 1.409(7) . ?
C5 C4 1.381(7) . ?
C2 C1 1.426(7) . ?
C10 C9 1.381(7) . ?
C28 C23 1.379(6) . ?
C28 C27 1.389(7) . ?
C26 C27 1.367(7) . ?
C4 C3 1.373(6) . ?
C21 C20 1.350(9) . ?
C20 C19 1.373(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 95.59(13) . . ?
N1 Ru1 N4 95.81(14) . . ?
N3 Ru1 N4 77.60(14) . . ?
N1 Ru1 N2 77.40(15) . . ?
N3 Ru1 N2 102.40(15) . . ?
N4 Ru1 N2 173.20(14) . . ?
N1 Ru1 Cl2 87.43(10) . . ?
N3 Ru1 Cl2 173.70(10) . . ?
N4 Ru1 Cl2 96.62(10) . . ?
N2 Ru1 Cl2 83.64(10) . . ?
N1 Ru1 Cl1 175.76(11) . . ?
N3 Ru1 Cl1 86.25(10) . . ?
N4 Ru1 Cl1 88.31(11) . . ?
N2 Ru1 Cl1 98.48(11) . . ?
Cl2 Ru1 Cl1 91.12(4) . . ?
C16 N4 C23 116.5(4) . . ?
C16 N4 Ru1 115.2(3) . . ?
C23 N4 Ru1 128.2(3) . . ?
C2 N2 C9 116.2(4) . . ?
C2 N2 Ru1 113.3(3) . . ?
C9 N2 Ru1 130.0(3) . . ?
C15 N3 C17 119.8(4) . . ?
C15 N3 Ru1 114.6(3) . . ?
C17 N3 Ru1 125.5(3) . . ?
C1 N1 C3 118.3(4) . . ?
C1 N1 Ru1 116.5(3) . . ?
C3 N1 Ru1 124.6(3) . . ?
C23 C24 C25 120.3(5) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 Cl4 120.0(5) . . ?
C13 C12 Cl4 119.6(5) . . ?
C3 C8 C7 119.5(5) . . ?
C19 C18 C17 119.1(6) . . ?
C12 C13 C14 119.3(5) . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 Cl3 119.4(5) . . ?
C7 C6 Cl3 119.0(5) . . ?
C9 C14 C13 119.7(6) . . ?
C10 C11 C12 120.1(5) . . ?
C21 C22 C17 119.5(5) . . ?
C26 C25 C24 119.4(5) . . ?
N3 C15 C16 116.9(4) . . ?
C6 C5 C4 119.3(5) . . ?
N2 C2 C1 116.5(4) . . ?
N1 C1 C2 114.9(4) . . ?
C11 C10 C9 119.9(5) . . ?
N4 C16 C15 115.4(4) . . ?
C23 C28 C27 120.0(5) . . ?
C18 C17 C22 120.2(5) . . ?
C18 C17 N3 120.5(5) . . ?
C22 C17 N3 119.3(4) . . ?
C14 C9 C10 120.6(5) . . ?
C14 C9 N2 120.3(5) . . ?
C10 C9 N2 119.1(4) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 Cl6 119.6(4) . . ?
C27 C26 Cl6 119.0(4) . . ?
C26 C27 C28 119.3(5) . . ?
C3 C4 C5 120.1(5) . . ?
C28 C23 C24 119.6(5) . . ?
C28 C23 N4 120.2(4) . . ?
C24 C23 N4 120.2(4) . . ?
C4 C3 C8 120.1(5) . . ?
C4 C3 N1 119.6(4) . . ?
C8 C3 N1 120.3(4) . . ?
C20 C21 C22 120.2(6) . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 Cl5 120.9(6) . . ?
C19 C20 Cl5 118.4(6) . . ?
C6 C7 C8 119.4(5) . . ?
C18 C19 C20 120.3(6) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_SB_AM_15FP-1
_database_code_depnum_ccdc_archive 'CCDC 1866864'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C32 H29 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C32 H32 Cl2 N4 O4 Ru1'
_chemical_formula_weight         708.605
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.4958(4)
_cell_length_b                   13.5516(5)
_cell_length_c                   13.8771(5)
_cell_angle_alpha                108.633(2)
_cell_angle_beta                 92.763(2)
_cell_angle_gamma                94.144(3)
_cell_volume                     1860.14(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    220
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.55
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             722.501
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29175
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9857
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.55
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9857
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4593
_reflns_number_total             8468
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.2998
_refine_diff_density_min         -1.1771
_refine_diff_density_rms         0.1617
_refine_ls_d_res_high            0.7680
_refine_ls_d_res_low             13.1123
_refine_ls_goodness_of_fit_ref   1.0270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0660
_refine_ls_restrained_S_all      1.0270
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.2153
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C34(0.33333) C33(0.33333) C15(0.33333)
3.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C30(H30),
 C29(H29), C27(H27), C26(H26), C1(H1), C2(H2), C10(H10), C11(H11), C13(H13),
 C14(H14), C4(H4), C8(H8), C7(H7), C5(H5)
3.b Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.48790(4) 0.01876(4) 0.25825(3) 0.0516(2) Uani 1.000000 . .
Cl2 Cl 0.41571(15) 0.16327(12) 0.21157(10) 0.0630(4) Uani 1.000000 . .
Cl1 Cl 0.28723(13) -0.00692(13) 0.32718(10) 0.0623(4) Uani 1.000000 . .
O3 O 0.5251(5) -0.5231(4) 0.1081(4) 0.0838(14) Uani 1.000000 . .
O4 O 0.5403(6) 0.5123(4) 0.6553(3) 0.0918(15) Uani 1.000000 . .
N1 N 0.6558(5) 0.0312(3) 0.1915(3) 0.0521(11) Uani 1.000000 . .
O2 O -0.0270(5) -0.2768(4) -0.0866(4) 0.0999(16) Uani 1.000000 . .
N4 N 0.5640(4) 0.1030(4) 0.4036(3) 0.0503(11) Uani 1.000000 . .
N3 N 0.5587(4) -0.0963(4) 0.3062(3) 0.0483(11) Uani 1.000000 . .
C19 C 0.5508(6) -0.2055(4) 0.2508(4) 0.0553(14) Uani 1.000000 . .
N2 N 0.4382(4) -0.0762(4) 0.1104(3) 0.0533(11) Uani 1.000000 . .
C18 C 0.6255(5) 0.0471(5) 0.4485(4) 0.0589(15) Uani 1.000000 . .
H18 H 0.6682(5) 0.0769(5) 0.5128(4) 0.0707(18) Uiso 1.000000 R .
C17 C 0.6237(5) -0.0606(5) 0.3946(4) 0.0573(14) Uani 1.000000 . .
H17 H 0.6672(5) -0.1046(5) 0.4212(4) 0.0688(17) Uiso 1.000000 R .
C20 C 0.6595(6) -0.2593(5) 0.2320(5) 0.0665(17) Uani 1.000000 . .
H20 H 0.7409(6) -0.2242(5) 0.2511(5) 0.080(2) Uiso 1.000000 R .
C21 C 0.6438(7) -0.3649(5) 0.1847(5) 0.0751(19) Uani 1.000000 . .
H21 H 0.7160(7) -0.4017(5) 0.1729(5) 0.090(2) Uiso 1.000000 R .
C22 C 0.5249(7) -0.4188(5) 0.1538(5) 0.0651(16) Uani 1.000000 . .
C23 C 0.4196(6) -0.3640(5) 0.1722(5) 0.0657(16) Uani 1.000000 . .
H23 H 0.3384(6) -0.3993(5) 0.1524(5) 0.0789(19) Uiso 1.000000 R .
C24 C 0.4314(6) -0.2577(5) 0.2192(5) 0.0619(15) Uani 1.000000 . .
H24 H 0.3589(6) -0.2212(5) 0.2297(5) 0.0743(19) Uiso 1.000000 R .
C31 C 0.4065(8) -0.5823(6) 0.0906(7) 0.101(2) Uani 1.000000 . .
H31a H 0.363(3) -0.565(3) 0.1524(13) 0.151(4) Uiso 1.000000 GR .
H31b H 0.355(2) -0.567(3) 0.039(3) 0.151(4) Uiso 1.000000 GR .
H31c H 0.4194(8) -0.6554(6) 0.069(4) 0.151(4) Uiso 1.000000 GR .
C25 C 0.5585(6) 0.2103(5) 0.4621(4) 0.0560(14) Uani 1.000000 . .
C30 C 0.4436(6) 0.2531(5) 0.4659(4) 0.0657(16) Uani 1.000000 . .
H30 H 0.3724(6) 0.2149(5) 0.4249(4) 0.0788(19) Uiso 1.000000 R .
C29 C 0.4340(7) 0.3531(5) 0.5307(5) 0.0704(17) Uani 1.000000 . .
H29 H 0.3551(7) 0.3807(5) 0.5351(5) 0.084(2) Uiso 1.000000 R .
C28 C 0.5405(8) 0.4132(5) 0.5896(5) 0.0717(18) Uani 1.000000 . .
C27 C 0.6552(7) 0.3696(6) 0.5828(5) 0.0774(19) Uani 1.000000 . .
H27 H 0.7272(7) 0.4085(6) 0.6220(5) 0.093(2) Uiso 1.000000 R .
C26 C 0.6659(6) 0.2689(5) 0.5188(4) 0.0644(16) Uani 1.000000 . .
H26 H 0.7447(6) 0.2410(5) 0.5141(4) 0.0772(19) Uiso 1.000000 R .
C32 C 0.4212(9) 0.5585(6) 0.6684(6) 0.100(3) Uani 1.000000 . .
C1 C 0.6510(6) -0.0307(5) 0.0964(4) 0.0583(15) Uani 1.000000 . .
H1 H 0.7232(6) -0.0365(5) 0.0594(4) 0.0699(18) Uiso 1.000000 R .
C2 C 0.5330(6) -0.0883(5) 0.0519(4) 0.0587(15) Uani 1.000000 . .
H2 H 0.5237(6) -0.1324(5) -0.0154(4) 0.0704(18) Uiso 1.000000 R .
C9 C 0.3177(5) -0.1291(5) 0.0649(4) 0.0538(14) Uani 1.000000 . .
C10 C 0.2101(6) -0.0750(5) 0.0844(4) 0.0611(15) Uani 1.000000 . .
H10 H 0.2158(6) -0.0075(5) 0.1306(4) 0.0733(18) Uiso 1.000000 R .
C11 C 0.0926(6) -0.1233(6) 0.0338(5) 0.0697(17) Uani 1.000000 . .
H11 H 0.0198(6) -0.0872(6) 0.0454(5) 0.084(2) Uiso 1.000000 R .
C12 C 0.0836(7) -0.2238(6) -0.0332(5) 0.0738(18) Uani 1.000000 . .
C13 C 0.1913(7) -0.2777(5) -0.0505(5) 0.0792(19) Uani 1.000000 . .
H13 H 0.1846(7) -0.3461(5) -0.0948(5) 0.095(2) Uiso 1.000000 R .
C14 C 0.3078(6) -0.2313(5) -0.0029(5) 0.0665(16) Uani 1.000000 . .
H14 H 0.3802(6) -0.2677(5) -0.0156(5) 0.0799(19) Uiso 1.000000 R .
C16 C -0.1390(8) -0.2230(7) -0.0758(9) 0.135(4) Uani 1.000000 . .
H16a H -0.168(4) -0.214(5) -0.009(2) 0.203(6) Uiso 1.000000 GR .
H16b H -0.120(2) -0.156(3) -0.084(6) 0.203(6) Uiso 1.000000 GR .
H16c H -0.205(3) -0.263(3) -0.127(4) 0.203(6) Uiso 1.000000 GR .
C3 C 0.7673(6) 0.0955(5) 0.2385(4) 0.0599(15) Uani 1.000000 . .
C4 C 0.7607(7) 0.2005(6) 0.2751(5) 0.0797(19) Uani 1.000000 . .
H4 H 0.6824(7) 0.2282(6) 0.2732(5) 0.096(2) Uiso 1.000000 R .
C5 C 0.8697(10) 0.2652(7) 0.3147(6) 0.102(3) Uani 1.000000 . .
C6 C 0.9870(10) 0.2226(10) 0.3167(6) 0.111(3) Uani 1.000000 . .
O1 O 1.1144(9) 0.2772(7) 0.3581(6) 0.167(3) Uani 1.000000 . .
C15 C 1.165(2) 0.354(2) 0.3480(19) 0.083(6) Uiso 0.333330 . P
C7 C 0.9908(8) 0.1192(10) 0.2819(7) 0.112(3) Uani 1.000000 . .
C8 C 0.8810(7) 0.0538(7) 0.2418(6) 0.089(2) Uani 1.000000 . .
H8 H 0.8845(7) -0.0183(7) 0.2172(6) 0.107(3) Uiso 1.000000 R .
H32a H 0.392(3) 0.568(4) 0.6059(15) 0.150(4) Uiso 1.000000 GR .
H32b H 0.3590(18) 0.513(2) 0.686(4) 0.150(4) Uiso 1.000000 GR .
H32c H 0.4332(15) 0.625(2) 0.722(3) 0.150(4) Uiso 1.000000 GR .
C33 C 1.113(2) 0.3896(18) 0.3766(17) 0.071(6) Uiso 0.333330 . P
H7 H 1.0684(8) 0.0909(10) 0.2847(7) 0.135(4) Uiso 1.000000 R .
H5 H 0.8660(10) 0.3372(7) 0.3401(6) 0.122(3) Uiso 1.000000 R .
C34 C 1.055(2) 0.337(2) 0.3510(17) 0.070(6) Uiso 0.333330 . P


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 Cl2 2.4096(14) . ?
Ru1 Cl1 2.4027(14) . ?
Ru1 N1 2.051(5) . ?
Ru1 N4 2.062(4) . ?
Ru1 N3 2.051(4) . ?
Ru1 N2 2.062(4) . ?
O3 C22 1.352(8) . ?
O3 C31 1.398(8) . ?
O4 C28 1.362(7) . ?
O4 C32 1.431(8) . ?
N1 C1 1.314(6) . ?
N1 C3 1.403(7) . ?
O2 C12 1.367(8) . ?
O2 C16 1.416(9) . ?
N4 C18 1.309(7) . ?
N4 C25 1.428(7) . ?
N3 C19 1.428(7) . ?
N3 C17 1.303(6) . ?
C19 C20 1.388(8) . ?
C19 C24 1.373(8) . ?
N2 C2 1.301(7) . ?
N2 C9 1.420(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.409(8) . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(9) . ?
C22 C23 1.365(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(8) . ?
C24 H24 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C25 C30 1.372(8) . ?
C25 C26 1.380(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(9) . ?
C28 C27 1.373(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(8) . ?
C26 H26 0.9300 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.416(8) . ?
C2 H2 0.9300 . ?
C9 C10 1.382(8) . ?
C9 C14 1.396(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(9) . ?
C12 C13 1.379(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(9) . ?
C14 H14 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C3 C4 1.358(9) . ?
C3 C8 1.362(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(10) . ?
C5 C6 1.400(12) . ?
C5 H5 0.9300 . ?
C6 O1 1.475(11) . ?
C6 C7 1.332(13) . ?
C6 C34 1.58(3) . ?
O1 C15 1.18(2) . ?
O1 C33 1.46(2) . ?
O1 C34 1.09(2) . ?
C15 C33 0.79(3) . ?
C15 C34 1.17(3) . ?
C7 C8 1.378(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C33 C34 0.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 91.26(5) . . ?
N1 Ru1 Cl2 90.12(11) . . ?
N1 Ru1 Cl1 176.08(13) . . ?
N4 Ru1 Cl2 97.55(12) . . ?
N4 Ru1 Cl1 89.00(12) . . ?
N4 Ru1 N1 94.45(17) . . ?
N3 Ru1 Cl2 175.69(13) . . ?
N3 Ru1 Cl1 90.24(11) . . ?
N3 Ru1 N1 88.64(15) . . ?
N3 Ru1 N4 78.44(17) . . ?
N2 Ru1 Cl2 88.44(12) . . ?
N2 Ru1 Cl1 97.48(13) . . ?
N2 Ru1 N1 78.89(18) . . ?
N2 Ru1 N4 171.10(17) . . ?
N2 Ru1 N3 95.37(17) . . ?
C31 O3 C22 116.7(6) . . ?
C32 O4 C28 118.3(6) . . ?
C1 N1 Ru1 112.5(4) . . ?
C3 N1 Ru1 126.2(3) . . ?
C3 N1 C1 121.3(5) . . ?
C16 O2 C12 117.8(6) . . ?
C18 N4 Ru1 113.4(4) . . ?
C25 N4 Ru1 130.6(3) . . ?
C25 N4 C18 116.1(4) . . ?
C19 N3 Ru1 127.1(3) . . ?
C17 N3 Ru1 113.4(4) . . ?
C17 N3 C19 119.3(5) . . ?
C20 C19 N3 121.7(5) . . ?
C24 C19 N3 118.0(5) . . ?
C24 C19 C20 120.2(6) . . ?
C2 N2 Ru1 113.8(4) . . ?
C9 N2 Ru1 129.5(4) . . ?
C9 N2 C2 116.7(5) . . ?
H18 C18 N4 121.7(3) . . ?
C17 C18 N4 116.7(5) . . ?
C17 C18 H18 121.7(3) . . ?
C18 C17 N3 117.6(5) . . ?
H17 C17 N3 121.2(3) . . ?
H17 C17 C18 121.2(3) . . ?
H20 C20 C19 120.9(4) . . ?
C21 C20 C19 118.2(6) . . ?
C21 C20 H20 120.9(4) . . ?
H21 C21 C20 118.8(4) . . ?
C22 C21 C20 122.4(6) . . ?
C22 C21 H21 118.8(4) . . ?
C21 C22 O3 115.3(6) . . ?
C23 C22 O3 126.4(7) . . ?
C23 C22 C21 118.3(6) . . ?
H23 C23 C22 119.4(4) . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4(4) . . ?
C23 C24 C19 119.7(6) . . ?
H24 C24 C19 120.1(4) . . ?
H24 C24 C23 120.1(4) . . ?
H31a C31 O3 109.5 . . ?
H31b C31 O3 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 O3 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C30 C25 N4 119.2(5) . . ?
C26 C25 N4 120.5(5) . . ?
C26 C25 C30 120.2(6) . . ?
H30 C30 C25 120.1(4) . . ?
C29 C30 C25 119.8(6) . . ?
C29 C30 H30 120.1(4) . . ?
H29 C29 C30 119.5(4) . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5(4) . . ?
C29 C28 O4 125.2(7) . . ?
C27 C28 O4 116.7(7) . . ?
C27 C28 C29 118.2(6) . . ?
H27 C27 C28 119.3(4) . . ?
C26 C27 C28 121.4(7) . . ?
C26 C27 H27 119.3(4) . . ?
C27 C26 C25 119.3(6) . . ?
H26 C26 C25 120.3(4) . . ?
H26 C26 C27 120.3(4) . . ?
H32a C32 O4 109.5 . . ?
H32b C32 O4 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 O4 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H1 C1 N1 120.9(3) . . ?
C2 C1 N1 118.3(5) . . ?
C2 C1 H1 120.9(3) . . ?
C1 C2 N2 116.2(5) . . ?
H2 C2 N2 121.9(3) . . ?
H2 C2 C1 121.9(3) . . ?
C10 C9 N2 118.4(5) . . ?
C14 C9 N2 121.4(5) . . ?
C14 C9 C10 120.2(6) . . ?
H10 C10 C9 120.5(4) . . ?
C11 C10 C9 118.9(6) . . ?
C11 C10 H10 120.5(4) . . ?
H11 C11 C10 119.7(4) . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.7(4) . . ?
C11 C12 O2 124.6(7) . . ?
C13 C12 O2 115.6(7) . . ?
C13 C12 C11 119.8(6) . . ?
H13 C13 C12 119.7(4) . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7(4) . . ?
C13 C14 C9 119.9(6) . . ?
H14 C14 C9 120.1(4) . . ?
H14 C14 C13 120.1(4) . . ?
H16a C16 O2 109.5 . . ?
H16b C16 O2 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O2 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C4 C3 N1 118.5(6) . . ?
C8 C3 N1 120.5(6) . . ?
C8 C3 C4 120.8(7) . . ?
H4 C4 C3 120.2(4) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2(6) . . ?
C6 C5 C4 119.7(8) . . ?
H5 C5 C4 120.1(6) . . ?
H5 C5 C6 120.1(6) . . ?
O1 C6 C5 128.6(11) . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 O1 111.7(11) . . ?
C34 C6 C5 88.1(12) . . ?
C34 C6 O1 41.6(8) . . ?
C34 C6 C7 151.4(13) . . ?
C15 O1 C6 129.5(16) . . ?
C33 O1 C6 110.5(14) . . ?
C33 O1 C15 32.8(13) . . ?
C34 O1 C6 74.2(17) . . ?
C34 O1 C15 61.9(18) . . ?
C34 O1 C33 36.4(13) . . ?
C33 C15 O1 94(3) . . ?
C34 C15 O1 55.1(17) . . ?
C34 C15 C33 48(2) . . ?
C8 C7 C6 120.8(9) . . ?
H7 C7 C6 119.6(6) . . ?
H7 C7 C8 119.6(6) . . ?
C7 C8 C3 119.5(8) . . ?
H8 C8 C3 120.3(5) . . ?
H8 C8 C7 120.3(6) . . ?
C15 C33 O1 54(2) . . ?
C34 C33 O1 47.7(19) . . ?
C34 C33 C15 89(4) . . ?
O1 C34 C6 64.2(15) . . ?
C15 C34 C6 122(3) . . ?
C15 C34 O1 63.0(18) . . ?
C33 C34 C6 160(3) . . ?
C33 C34 O1 96(3) . . ?
C33 C34 C15 43(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 5.1(4) . . . . ?
Ru1 N1 C3 C4 -60.6(5) . . . . ?
Ru1 N1 C3 C8 123.3(5) . . . . ?
Ru1 N4 C18 C17 -3.7(4) . . . . ?
Ru1 N4 C25 C30 45.9(5) . . . . ?
Ru1 N4 C25 C26 -137.7(5) . . . . ?
Ru1 N3 C19 C20 123.7(4) . . . . ?
Ru1 N3 C19 C24 -58.6(4) . . . . ?
Ru1 N3 C17 C18 6.2(4) . . . . ?
Ru1 N2 C2 C1 -3.6(4) . . . . ?
Ru1 N2 C9 C10 45.2(4) . . . . ?
Ru1 N2 C9 C14 -138.6(5) . . . . ?
O3 C22 C21 C20 -179.9(5) . . . . ?
O3 C22 C23 C24 -179.9(6) . . . . ?
O4 C28 C29 C30 179.9(6) . . . . ?
O4 C28 C27 C26 179.5(5) . . . . ?
N1 C1 C2 N2 -1.1(5) . . . . ?
N1 C3 C4 C5 -175.4(6) . . . . ?
N1 C3 C8 C7 175.4(6) . . . . ?
O2 C12 C11 C10 -179.5(6) . . . . ?
O2 C12 C13 C14 178.5(6) . . . . ?
N4 C18 C17 N3 -1.7(6) . . . . ?
N4 C25 C30 C29 173.0(5) . . . . ?
N4 C25 C26 C27 -173.6(5) . . . . ?
N3 C19 C20 C21 175.6(5) . . . . ?
N3 C19 C24 C23 -175.4(5) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C19 C24 C23 C22 -1.6(6) . . . . ?
N2 C9 C10 C11 174.9(5) . . . . ?
N2 C9 C14 C13 -175.8(6) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C25 C30 C29 C28 2.6(7) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C30 C29 C28 C27 -1.1(7) . . . . ?
C29 C28 C27 C26 0.5(7) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C9 C14 C13 C12 1.0(7) . . . . ?
C10 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 -1.2(8) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C3 C8 C7 C6 -0.5(9) . . . . ?
C4 C5 C6 O1 -178.2(7) . . . . ?
C4 C5 C6 C7 -1.3(9) . . . . ?
C4 C5 C6 C34 171.4(11) . . . . ?
C5 C6 O1 C15 -46(2) . . . . ?
C5 C6 O1 C33 -14.3(13) . . . . ?
C5 C6 O1 C34 -15.8(15) . . . . ?
C5 C6 C7 C8 1.4(10) . . . . ?
C5 C6 C34 O1 167.7(19) . . . . ?
C5 C6 C34 C15 -165.3(16) . . . . ?
C5 C6 C34 C33 161(5) . . . . ?
C6 O1 C15 C33 64(3) . . . . ?
C6 O1 C15 C34 33(2) . . . . ?
C6 O1 C33 C15 -132(4) . . . . ?
C6 O1 C33 C34 -2(3) . . . . ?
C6 O1 C34 C15 -154(2) . . . . ?
C6 O1 C34 C33 178(2) . . . . ?
C6 C34 O1 C15 154.3(19) . . . . ?
C6 C34 O1 C33 -178(3) . . . . ?
C6 C34 C15 O1 -27(2) . . . . ?
C6 C34 C15 C33 -164(6) . . . . ?
C6 C34 C33 O1 6(6) . . . . ?
C6 C34 C33 C15 45(8) . . . . ?
O1 C15 C33 C34 -35(2) . . . . ?
O1 C15 C34 C33 136(4) . . . . ?
O1 C33 C15 C34 35(5) . . . . ?
O1 C33 C34 C15 -38(5) . . . . ?
O1 C34 C15 C33 -136(4) . . . . ?
O1 C34 C33 C15 38(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.811 -0.620 464.7 101.7 '2 Toluene'

# start Validation Reply Form
_vrf_PLAT230_SB_AM_15FP-1        
;
PROBLEM: Hirshfeld Test Diff for O1 --C6 . 8.8 s.u.
RESPONSE: This alert is generated because there is
a disorder in one methoxy group of the structure.
;
_vrf_PLAT241_SB_AM_15FP-1        
;
PROBLEM: High ?MainMol? Ueq as Compared to Neighbors of O1 Check
RESPONSE: This alert is generated because there is
a disorder in one methoxy group of the structure.
;
# end Validation Reply Form


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SB-AM-11
_database_code_depnum_ccdc_archive 'CCDC 1866867'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         '2(C28 H24 Cl2 N4 Ru),O'
_chemical_formula_sum            'C56 H48 Cl4 N8 O Ru2'
_chemical_formula_weight         1192.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.8151(7)
_cell_length_b                   12.8431(10)
_cell_length_c                   19.5758(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.003(5)
_cell_angle_gamma                90
_cell_volume                     2467.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    345
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.863
_cell_measurement_theta_min      1.897
_exptl_absorpt_coefficient_mu    0.880
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       rectangular-parallelepiped
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9782
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32704
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9782
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.90
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9782
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3250
_reflns_number_total             5741
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         3.5360
_refine_diff_density_min         -6.2325
_refine_diff_density_rms         0.3456
_refine_ls_d_res_high            0.7604
_refine_ls_d_res_low             10.7378
_refine_ls_goodness_of_fit_ref   1.0695
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1179
_refine_ls_restrained_S_all      1.0695
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1983P)²+19.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3255
_refine_ls_wR_factor_ref         0.3769
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C21(H21), C6(H6), C27(H27), C11(H11), C25(H25), C7(H7),
 C19(H19), C5(H5), C24(H24), C26(H26), C15(H15), C18(H18), C16(H16), C22(H22),
 C13(H13), C12(H12), C2(H2), C1(H1), C4(H4), C8(H8), C14(H14), C20(H20)
;
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.36721(9) 0.73805(7) 0.31015(5) 0.0358(4) Uani 1.000000 . .
Cl1 Cl 0.5341(3) 0.7701(3) 0.22547(17) 0.0529(8) Uani 1.000000 . .
Cl2 Cl 0.2024(3) 0.6898(3) 0.39318(17) 0.0569(9) Uani 1.000000 . .
N2 N 0.2516(11) 0.8592(8) 0.2743(5) 0.047(2) Uani 1.000000 . .
N1 N 0.4400(10) 0.8591(8) 0.3678(5) 0.047(2) Uani 1.000000 . .
N4 N 0.2973(10) 0.6132(9) 0.2497(5) 0.049(3) Uani 1.000000 . .
N3 N 0.4849(11) 0.6121(9) 0.3435(6) 0.054(3) Uani 1.000000 . .
C10 C 0.1073(12) 0.9330(10) 0.1806(6) 0.043(3) Uani 1.000000 . .
H10 H 0.1728(12) 0.9832(10) 0.1716(6) 0.052(3) Uiso 1.000000 R .
C28 C 0.1081(12) 0.5463(11) 0.1788(6) 0.047(3) Uani 1.000000 . .
H28 H 0.0910(12) 0.4970(11) 0.2125(6) 0.057(4) Uiso 1.000000 R .
C21 C 0.7385(16) 0.5418(15) 0.4790(9) 0.076(5) Uani 1.000000 . .
H21 H 0.7469(16) 0.4967(15) 0.5160(9) 0.091(6) Uiso 1.000000 R .
C6 C 0.6765(17) 0.8527(14) 0.5474(8) 0.075(5) Uani 1.000000 . .
H6 H 0.7305(17) 0.8497(14) 0.5869(8) 0.090(6) Uiso 1.000000 R .
C27 C 0.0268(16) 0.5463(15) 0.1210(8) 0.072(5) Uani 1.000000 . .
H27 H -0.0456(16) 0.4999(15) 0.1168(8) 0.087(5) Uiso 1.000000 R .
C11 C -0.0165(15) 0.9283(14) 0.1433(7) 0.064(4) Uani 1.000000 . .
H11 H -0.0318(15) 0.9753(14) 0.1079(7) 0.077(5) Uiso 1.000000 R .
C25 C 0.1574(16) 0.6877(13) 0.0791(7) 0.063(4) Uani 1.000000 . .
H25 H 0.1734(16) 0.7376(13) 0.0458(7) 0.075(5) Uiso 1.000000 R .
C7 C 0.5695(16) 0.7839(13) 0.5390(8) 0.063(4) Uani 1.000000 . .
H7 H 0.5483(16) 0.7376(13) 0.5737(8) 0.075(5) Uiso 1.000000 R .
C19 C 0.8275(15) 0.6849(15) 0.4136(8) 0.067(4) Uani 1.000000 . .
H19 H 0.8969(15) 0.7324(15) 0.4056(8) 0.081(5) Uiso 1.000000 R .
C5 C 0.7042(16) 0.9260(13) 0.4978(8) 0.067(4) Uani 1.000000 . .
H5 H 0.7752(16) 0.9731(13) 0.5043(8) 0.081(5) Uiso 1.000000 R .
C24 C 0.2362(13) 0.6855(11) 0.1375(7) 0.051(3) Uani 1.000000 . .
H24 H 0.3076(13) 0.7327(11) 0.1427(7) 0.061(4) Uiso 1.000000 R .
C26 C 0.0532(16) 0.6152(15) 0.0697(8) 0.075(5) Uani 1.000000 . .
H26 H 0.0025(16) 0.6136(15) 0.0292(8) 0.089(6) Uiso 1.000000 R .
C15 C 0.4428(14) 0.5245(11) 0.3242(8) 0.059(4) Uani 1.000000 . .
H15 H 0.4772(14) 0.4633(11) 0.3432(8) 0.070(4) Uiso 1.000000 R .
C18 C 0.7077(13) 0.6846(11) 0.3749(7) 0.051(3) Uani 1.000000 . .
H18 H 0.6947(13) 0.7344(11) 0.3409(7) 0.061(4) Uiso 1.000000 R .
C16 C 0.3374(14) 0.5231(10) 0.2706(8) 0.059(4) Uani 1.000000 . .
H16 H 0.3018(14) 0.4615(10) 0.2528(8) 0.071(4) Uiso 1.000000 R .
C22 C 0.6248(14) 0.5399(11) 0.4376(7) 0.054(3) Uani 1.000000 . .
H22 H 0.5586(14) 0.4894(11) 0.4446(7) 0.065(4) Uiso 1.000000 R .
C13 C -0.0925(14) 0.7846(12) 0.2107(7) 0.058(3) Uani 1.000000 . .
H13 H -0.1592(14) 0.7358(12) 0.2209(7) 0.069(4) Uiso 1.000000 R .
C12 C -0.1153(15) 0.8563(12) 0.1579(8) 0.063(4) Uani 1.000000 . .
H12 H -0.1967(15) 0.8552(12) 0.1328(8) 0.076(5) Uiso 1.000000 R .
C2 C 0.3025(15) 0.9503(10) 0.2907(7) 0.058(4) Uani 1.000000 . .
H2 H 0.2731(15) 1.0114(10) 0.2697(7) 0.070(4) Uiso 1.000000 R .
C1 C 0.4038(14) 0.9497(9) 0.3416(7) 0.053(3) Uani 1.000000 . .
H1 H 0.4443(14) 1.0112(9) 0.3566(7) 0.063(4) Uiso 1.000000 R .
C23 C 0.2115(13) 0.6139(10) 0.1894(7) 0.049(3) Uani 1.000000 . .
C4 C 0.6255(12) 0.9288(11) 0.4383(7) 0.051(3) Uani 1.000000 . .
H4 H 0.6431(12) 0.9780(11) 0.4047(7) 0.062(4) Uiso 1.000000 R .
C8 C 0.4948(13) 0.7842(10) 0.4793(6) 0.046(3) Uani 1.000000 . .
H8 H 0.4264(13) 0.7351(10) 0.4721(6) 0.055(3) Uiso 1.000000 R .
C3 C 0.5214(13) 0.8583(11) 0.4295(6) 0.048(3) Uani 1.000000 . .
C14 C 0.0274(13) 0.7858(11) 0.2476(7) 0.051(3) Uani 1.000000 . .
H14 H 0.0416(13) 0.7382(11) 0.2828(7) 0.061(4) Uiso 1.000000 R .
C17 C 0.6065(13) 0.6106(10) 0.3862(7) 0.048(3) Uani 1.000000 . .
C9 C 0.1271(13) 0.8575(10) 0.2326(6) 0.046(3) Uani 1.000000 . .
C20 C 0.8385(18) 0.6104(16) 0.4649(9) 0.080(5) Uani 1.000000 . .
H20 H 0.9186(18) 0.6078(16) 0.4909(9) 0.096(6) Uiso 1.000000 R .
O1 O 0.8475(12) 0.7507(8) 0.5465(6) 0.018(2) Uiso 0.500000 . P


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.387(3) . ?
Ru1 Cl2 2.395(3) . ?
Ru1 N2 2.043(11) . ?
Ru1 N1 2.043(10) . ?
Ru1 N4 2.101(11) . ?
Ru1 N3 2.086(11) . ?
N2 C2 1.309(17) . ?
N2 C9 1.457(16) . ?
N1 C1 1.318(16) . ?
N1 C3 1.437(15) . ?
N4 C16 1.287(17) . ?
N4 C23 1.438(16) . ?
N3 C15 1.255(17) . ?
N3 C17 1.445(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.408(17) . ?
C10 C9 1.416(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.373(18) . ?
C28 C23 1.350(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(19) . ?
C21 C20 1.35(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.38(2) . ?
C6 C5 1.38(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.37(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.369(18) . ?
C25 C26 1.39(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(19) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(18) . ?
C19 C20 1.39(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.394(18) . ?
C26 H26 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.46(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.395(18) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C22 C17 1.364(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.40(2) . ?
C13 C14 1.370(18) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.396(18) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.374(17) . ?
C8 H8 0.9300 . ?
C8 C3 1.390(18) . ?
C14 H14 0.9300 . ?
C14 C9 1.379(18) . ?
C20 H20 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
Cl2 Ru1 Cl1 174.92(13) . . ?
N2 Ru1 Cl1 90.8(3) . . ?
N2 Ru1 Cl2 93.0(3) . . ?
N1 Ru1 Cl1 90.9(3) . . ?
N1 Ru1 Cl2 93.2(3) . . ?
N1 Ru1 N2 78.3(4) . . ?
N4 Ru1 Cl1 87.8(3) . . ?
N4 Ru1 Cl2 88.1(3) . . ?
N4 Ru1 N2 102.3(4) . . ?
N4 Ru1 N1 178.5(4) . . ?
N3 Ru1 Cl1 88.2(3) . . ?
N3 Ru1 Cl2 87.9(3) . . ?
N3 Ru1 N2 178.1(4) . . ?
N3 Ru1 N1 103.3(4) . . ?
N3 Ru1 N4 76.0(4) . . ?
C2 N2 Ru1 112.9(9) . . ?
C9 N2 Ru1 129.5(8) . . ?
C9 N2 C2 117.6(11) . . ?
C1 N1 Ru1 111.6(9) . . ?
C3 N1 Ru1 130.0(8) . . ?
C3 N1 C1 118.4(11) . . ?
C16 N4 Ru1 114.3(9) . . ?
C23 N4 Ru1 129.7(9) . . ?
C23 N4 C16 116.0(12) . . ?
C15 N3 Ru1 115.1(9) . . ?
C17 N3 Ru1 129.7(8) . . ?
C17 N3 C15 115.2(12) . . ?
C11 C10 H10 121.6(8) . . ?
C9 C10 H10 121.6(7) . . ?
C9 C10 C11 116.7(13) . . ?
C27 C28 H28 118.3(10) . . ?
C23 C28 H28 118.3(8) . . ?
C23 C28 C27 123.4(14) . . ?
C22 C21 H21 120.7(10) . . ?
C20 C21 H21 120.7(10) . . ?
C20 C21 C22 118.6(16) . . ?
C7 C6 H6 119.7(10) . . ?
C5 C6 H6 119.7(9) . . ?
C5 C6 C7 120.7(14) . . ?
H27 C27 C28 120.3(10) . . ?
C26 C27 C28 119.4(15) . . ?
C26 C27 H27 120.3(9) . . ?
H11 C11 C10 119.1(8) . . ?
C12 C11 C10 121.8(14) . . ?
C12 C11 H11 119.1(9) . . ?
C24 C25 H25 120.0(9) . . ?
C26 C25 H25 120.0(9) . . ?
C26 C25 C24 119.9(15) . . ?
H7 C7 C6 120.1(10) . . ?
C8 C7 C6 119.7(15) . . ?
C8 C7 H7 120.1(9) . . ?
C18 C19 H19 121.7(10) . . ?
C20 C19 H19 121.7(10) . . ?
C20 C19 C18 116.6(16) . . ?
H5 C5 C6 120.2(9) . . ?
C4 C5 C6 119.6(14) . . ?
C4 C5 H5 120.2(9) . . ?
H24 C24 C25 119.4(9) . . ?
C23 C24 C25 121.2(13) . . ?
C23 C24 H24 119.4(8) . . ?
C25 C26 C27 118.9(14) . . ?
H26 C26 C27 120.5(9) . . ?
H26 C26 C25 120.5(9) . . ?
H15 C15 N3 121.6(8) . . ?
C16 C15 N3 116.9(12) . . ?
C16 C15 H15 121.6(7) . . ?
H18 C18 C19 119.6(10) . . ?
C17 C18 C19 120.9(14) . . ?
C17 C18 H18 119.6(8) . . ?
C15 C16 N4 115.2(12) . . ?
H16 C16 N4 122.4(8) . . ?
H16 C16 C15 122.4(7) . . ?
H22 C22 C21 119.3(10) . . ?
C17 C22 C21 121.4(14) . . ?
C17 C22 H22 119.3(8) . . ?
C12 C13 H13 119.8(8) . . ?
C14 C13 H13 119.8(9) . . ?
C14 C13 C12 120.5(14) . . ?
C13 C12 C11 119.4(13) . . ?
H12 C12 C11 120.3(9) . . ?
H12 C12 C13 120.3(8) . . ?
H2 C2 N2 122.1(8) . . ?
C1 C2 N2 115.7(12) . . ?
C1 C2 H2 122.1(7) . . ?
C2 C1 N1 117.8(12) . . ?
H1 C1 N1 121.1(8) . . ?
H1 C1 C2 121.1(7) . . ?
C28 C23 N4 123.3(12) . . ?
C24 C23 N4 119.7(12) . . ?
C24 C23 C28 117.0(12) . . ?
H4 C4 C5 120.3(9) . . ?
C3 C4 C5 119.3(13) . . ?
C3 C4 H4 120.3(8) . . ?
H8 C8 C7 120.1(9) . . ?
C3 C8 C7 119.7(13) . . ?
C3 C8 H8 120.1(7) . . ?
C4 C3 N1 120.1(12) . . ?
C8 C3 N1 119.1(12) . . ?
C8 C3 C4 120.8(12) . . ?
H14 C14 C13 120.0(9) . . ?
C9 C14 C13 120.1(13) . . ?
C9 C14 H14 120.0(8) . . ?
C18 C17 N3 118.8(12) . . ?
C22 C17 N3 122.2(12) . . ?
C22 C17 C18 119.1(13) . . ?
C10 C9 N2 119.6(11) . . ?
C14 C9 N2 118.8(11) . . ?
C14 C9 C10 121.4(12) . . ?
C19 C20 C21 123.3(16) . . ?
H20 C20 C21 118.4(10) . . ?
H20 C20 C19 118.4(10) . . ?

# start Validation Reply Form
_vrf_DIFMN02_SB-AM-11            
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center. 
;
_vrf_PLAT972_SB-AM-11            
;
PROBLEM: Check Calcd Resid. Dens. 0.70Ang From O1 -4.56 eA-3
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
_vrf_PLAT973_SB-AM-11            
;
PROBLEM: Check Calcd Positive Resid. Density on Ru1 2.76 eA-3
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
_vrf_PLAT976_SB-AM-11            
;
PROBLEM: Check Calcd Resid. Dens. 0.70Ang From O1 . -4.56 eA-3
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
_vrf_PLAT084_SB-AM-11            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.38 Report
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
_vrf_PLAT098_SB-AM-11            
;
PROBLEM: Large Reported Min. (Negative) Residual Density -6.23 eA-3
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
_vrf_PLAT342_SB-AM-11            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02023 Ang.
RESPONSE: The quality of the crystal
(the best available crystal was choosen) 
was poor and it showed diffuse diffraction
spots, which is belived to be the source
of high electron density around the metal
center.
;
# end Validation Reply Form

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 C2 C1 -14.7(9) . . . . ?
Ru1 N2 C9 C10 -141.1(10) . . . . ?
Ru1 N2 C9 C14 42.8(11) . . . . ?
Ru1 N1 C1 C2 13.4(10) . . . . ?
Ru1 N1 C3 C4 139.0(11) . . . . ?
Ru1 N1 C3 C8 -39.9(11) . . . . ?
Ru1 N4 C16 C15 -10.7(10) . . . . ?
Ru1 N4 C23 C28 -136.2(11) . . . . ?
Ru1 N4 C23 C24 45.5(11) . . . . ?
Ru1 N3 C15 C16 12.5(11) . . . . ?
Ru1 N3 C17 C18 -42.9(12) . . . . ?
Ru1 N3 C17 C22 136.4(11) . . . . ?
N2 C2 C1 N1 0.8(16) . . . . ?
N2 C9 C10 C11 -178.6(12) . . . . ?
N2 C9 C14 C13 177.9(12) . . . . ?
N1 C3 C4 C5 -179.2(13) . . . . ?
N1 C3 C8 C7 -178.6(12) . . . . ?
N4 C16 C15 N3 -1.1(15) . . . . ?
N4 C23 C28 C27 -179.5(13) . . . . ?
N4 C23 C24 C25 179.4(12) . . . . ?
N3 C17 C18 C19 -178.6(12) . . . . ?
N3 C17 C22 C21 -177.8(14) . . . . ?
C10 C11 C12 C13 -0.6(18) . . . . ?
C10 C9 C14 C13 1.9(15) . . . . ?
C28 C27 C26 C25 -3.7(18) . . . . ?
C28 C23 C24 C25 1.0(15) . . . . ?
C21 C22 C17 C18 1.5(17) . . . . ?
C21 C20 C19 C18 -2(2) . . . . ?
C6 C7 C8 C3 -4.2(18) . . . . ?
C6 C5 C4 C3 -0.3(19) . . . . ?
C27 C26 C25 C24 3.6(19) . . . . ?
C11 C12 C13 C14 -0.2(18) . . . . ?
C7 C8 C3 C4 2.6(16) . . . . ?
C19 C18 C17 C22 2.1(15) . . . . ?
C5 C4 C3 C8 -0.3(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SB_AM_12M1
_database_code_depnum_ccdc_archive 'CCDC 1866866'
loop_
_audit_author_name
_audit_author_address
'Samaresh Bhattacharya'
;Department of Chemistry, Inorganic Chemistry Section, Jadavpur University, Kolkata, India
India
;
_audit_update_record             
;
2023-07-11 deposited with the CCDC.	2023-08-07 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C32 H32 Cl2 N4 Ru'
_chemical_formula_sum            'C32 H39 N4 O1 Cl2 Ru1'
_chemical_formula_weight         667.663
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.0932(10)
_cell_length_b                   14.4484(10)
_cell_length_c                   17.7270(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.930(6)
_cell_angle_gamma                90
_cell_volume                     3487.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    250
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.84
_exptl_absorpt_coefficient_mu    0.631
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1376.861
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9922
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54006
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9922
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3326
_reflns_number_total             7990
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.8989
_refine_diff_density_min         -0.9347
_refine_diff_density_rms         0.1922
_refine_ls_d_res_high            0.7681
_refine_ls_d_res_low             11.0440
_refine_ls_goodness_of_fit_ref   0.9380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      0.9380
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1829
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C2(H2), C1(H1), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11),
 C12(H12), C14(H14), C15(H15), C27(H27), C28(H28), C30(H30), C31(H31), C20(H20),
  C21(H21), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C16(H16a,H16b,H16c), C32(H32a,H32b,H32c), C25(H25a,H25b,H25c)
;
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_refinement_flags_posn
Ru1 Ru 0.08829(3) 0.36965(3) 0.35496(3) 0.0599(2) Uani 1.000000 .
Cl2 Cl 0.00296(12) 0.51430(10) 0.31792(10) 0.0747(5) Uani 1.000000 .
Cl1 Cl 0.22714(12) 0.42024(11) 0.31211(10) 0.0757(5) Uani 1.000000 .
N1 N -0.0248(3) 0.3356(3) 0.3997(3) 0.0603(13) Uani 1.000000 .
C17 C 0.1526(5) 0.1940(5) 0.3209(4) 0.0796(19) Uani 1.000000 .
H17 H 0.1862(5) 0.1380(5) 0.3264(4) 0.096(2) Uiso 1.000000 R
C18 C 0.0948(5) 0.2255(4) 0.2480(4) 0.0735(18) Uani 1.000000 .
H18 H 0.0898(5) 0.1923(4) 0.2022(4) 0.088(2) Uiso 1.000000 R
N4 N 0.0494(4) 0.3029(3) 0.2486(3) 0.0623(13) Uani 1.000000 .
N2 N 0.1321(4) 0.4228(3) 0.4647(3) 0.0589(13) Uani 1.000000 .
C2 C 0.0701(5) 0.4125(4) 0.5076(4) 0.0679(17) Uani 1.000000 .
H2 H 0.0831(5) 0.4343(4) 0.5586(4) 0.082(2) Uiso 1.000000 R
C1 C -0.0197(5) 0.3653(4) 0.4706(4) 0.0682(17) Uani 1.000000 .
H1 H -0.0701(5) 0.3564(4) 0.4950(4) 0.082(2) Uiso 1.000000 R
C3 C -0.1126(5) 0.2881(4) 0.3584(4) 0.0654(16) Uani 1.000000 .
C4 C -0.2035(5) 0.3245(5) 0.3547(4) 0.084(2) Uani 1.000000 .
H4 H -0.2091(5) 0.3791(5) 0.3809(4) 0.101(2) Uiso 1.000000 R
C5 C -0.2866(5) 0.2798(5) 0.3118(5) 0.098(2) Uani 1.000000 .
H5 H -0.3480(5) 0.3053(5) 0.3091(5) 0.118(3) Uiso 1.000000 R
C6 C -0.2806(5) 0.1977(5) 0.2726(4) 0.084(2) Uani 1.000000 .
C9 C -0.3706(6) 0.1484(6) 0.2254(5) 0.121(3) Uani 1.000000 .
H9a H -0.3510(6) 0.097(3) 0.199(3) 0.181(4) Uiso 1.000000 GR
H9b H -0.409(2) 0.127(4) 0.2595(7) 0.181(4) Uiso 1.000000 GR
H9c H -0.409(2) 0.1903(13) 0.188(2) 0.181(4) Uiso 1.000000 GR
C7 C -0.1888(5) 0.1612(5) 0.2792(4) 0.081(2) Uani 1.000000 .
H7 H -0.1833(5) 0.1054(5) 0.2545(4) 0.097(2) Uiso 1.000000 R
C8 C -0.1056(5) 0.2041(4) 0.3209(4) 0.0718(18) Uani 1.000000 .
H8 H -0.0445(5) 0.1777(4) 0.3243(4) 0.086(2) Uiso 1.000000 R
C10 C 0.2229(5) 0.4698(4) 0.4972(4) 0.0635(16) Uani 1.000000 .
C11 C 0.2480(5) 0.5463(4) 0.4624(4) 0.0714(18) Uani 1.000000 .
H11 H 0.2055(5) 0.5692(4) 0.4171(4) 0.086(2) Uiso 1.000000 R
C12 C 0.3361(6) 0.5902(5) 0.4939(5) 0.085(2) Uani 1.000000 .
H12 H 0.3510(6) 0.6437(5) 0.4701(5) 0.102(3) Uiso 1.000000 R
C13 C 0.4024(6) 0.5575(6) 0.5589(6) 0.097(2) Uani 1.000000 .
C16 C 0.5023(6) 0.6030(6) 0.5919(6) 0.134(3) Uani 1.000000 .
H16a H 0.5422(19) 0.595(4) 0.5560(19) 0.201(5) Uiso 1.000000 GR
H16b H 0.4933(7) 0.6679(10) 0.599(4) 0.201(5) Uiso 1.000000 GR
H16c H 0.534(2) 0.575(3) 0.6410(19) 0.201(5) Uiso 1.000000 GR
C14 C 0.3762(6) 0.4799(6) 0.5941(4) 0.094(2) Uani 1.000000 .
H14 H 0.4192(6) 0.4567(6) 0.6390(4) 0.113(3) Uiso 1.000000 R
C15 C 0.2875(6) 0.4360(5) 0.5641(4) 0.084(2) Uani 1.000000 .
H15 H 0.2711(6) 0.3839(5) 0.5888(4) 0.101(2) Uiso 1.000000 R
N3 N 0.1555(3) 0.2479(3) 0.3792(3) 0.0625(13) Uani 1.000000 .
C26 C -0.0118(5) 0.3349(4) 0.1770(4) 0.0664(17) Uani 1.000000 .
C27 C -0.0849(5) 0.2785(4) 0.1312(4) 0.081(2) Uani 1.000000 .
H27 H -0.0929(5) 0.2184(4) 0.1473(4) 0.098(2) Uiso 1.000000 R
C28 C -0.1453(6) 0.3111(5) 0.0620(5) 0.093(2) Uani 1.000000 .
H28 H -0.1947(6) 0.2730(5) 0.0331(5) 0.111(3) Uiso 1.000000 R
C29 C -0.1341(6) 0.3979(5) 0.0353(4) 0.086(2) Uani 1.000000 .
C32 C -0.2031(6) 0.4346(6) -0.0385(4) 0.116(3) Uani 1.000000 .
H32a H -0.240(3) 0.3843(8) -0.0672(18) 0.174(4) Uiso 1.000000 GR
H32b H -0.247(3) 0.478(3) -0.0252(4) 0.174(4) Uiso 1.000000 GR
H32c H -0.1658(7) 0.464(4) -0.0698(17) 0.174(4) Uiso 1.000000 GR
C30 C -0.0606(6) 0.4541(5) 0.0809(4) 0.088(2) Uani 1.000000 .
H30 H -0.0516(6) 0.5134(5) 0.0636(4) 0.105(3) Uiso 1.000000 R
C31 C -0.0008(5) 0.4237(4) 0.1512(4) 0.0795(19) Uani 1.000000 .
H31 H 0.0466(5) 0.4628(4) 0.1810(4) 0.095(2) Uiso 1.000000 R
C19 C 0.2132(5) 0.2210(4) 0.4562(4) 0.0693(17) Uani 1.000000 .
C20 C 0.3145(6) 0.2223(5) 0.4717(4) 0.082(2) Uani 1.000000 .
H20 H 0.3454(6) 0.2389(5) 0.4332(4) 0.099(2) Uiso 1.000000 R
C21 C 0.3683(6) 0.1986(6) 0.5454(5) 0.100(2) Uani 1.000000 .
H21 H 0.4364(6) 0.1991(6) 0.5557(5) 0.120(3) Uiso 1.000000 R
C22 C 0.3275(6) 0.1745(5) 0.6037(5) 0.087(2) Uani 1.000000 .
C25 C 0.3898(6) 0.1479(7) 0.6844(5) 0.131(3) Uani 1.000000 .
H25a H 0.3500(14) 0.115(4) 0.7121(16) 0.196(5) Uiso 1.000000 GR
H25b H 0.443(3) 0.109(4) 0.6792(5) 0.196(5) Uiso 1.000000 GR
H25c H 0.416(4) 0.2028(7) 0.7128(15) 0.196(5) Uiso 1.000000 GR
C23 C 0.2257(6) 0.1754(5) 0.5865(5) 0.084(2) Uani 1.000000 .
H23 H 0.1950(6) 0.1601(5) 0.6254(5) 0.100(2) Uiso 1.000000 R
C24 C 0.1687(5) 0.1984(4) 0.5131(5) 0.0752(19) Uani 1.000000 .
H24 H 0.1006(5) 0.1984(4) 0.5028(5) 0.090(2) Uiso 1.000000 R


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 Cl2 2.4164(15) . ?
Ru1 Cl1 2.3888(17) . ?
Ru1 N1 2.016(5) . ?
Ru1 N4 2.063(5) . ?
Ru1 N2 2.033(5) . ?
Ru1 N3 1.991(5) . ?
N1 C1 1.313(7) . ?
N1 C3 1.438(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.414(8) . ?
C17 N3 1.287(7) . ?
C18 H18 0.9300 . ?
C18 N4 1.289(7) . ?
N4 C26 1.415(7) . ?
N2 C2 1.307(7) . ?
N2 C10 1.432(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.439(8) . ?
C1 H1 0.9300 . ?
C3 C4 1.371(8) . ?
C3 C8 1.399(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(9) . ?
C6 C9 1.507(9) . ?
C6 C7 1.373(9) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.363(8) . ?
C8 H8 0.9300 . ?
C10 C11 1.356(8) . ?
C10 C15 1.384(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(10) . ?
C13 C16 1.527(10) . ?
C13 C14 1.378(10) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.381(9) . ?
C15 H15 0.9300 . ?
N3 C19 1.450(8) . ?
C26 C27 1.398(8) . ?
C26 C31 1.384(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(10) . ?
C29 C32 1.510(9) . ?
C29 C30 1.398(9) . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.383(9) . ?
C31 H31 0.9300 . ?
C19 C20 1.382(9) . ?
C19 C24 1.359(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.351(9) . ?
C22 C25 1.523(10) . ?
C22 C23 1.388(9) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.382(9) . ?
C24 H24 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
Cl1 Ru1 Cl2 92.29(6) . . ?
N1 Ru1 Cl2 85.95(13) . . ?
N1 Ru1 Cl1 174.50(15) . . ?
N4 Ru1 Cl2 99.19(15) . . ?
N4 Ru1 Cl1 84.19(13) . . ?
N4 Ru1 N1 101.22(19) . . ?
N2 Ru1 Cl2 86.59(12) . . ?
N2 Ru1 Cl1 96.70(16) . . ?
N2 Ru1 N1 78.0(2) . . ?
N2 Ru1 N4 174.13(18) . . ?
N3 Ru1 Cl2 176.71(16) . . ?
N3 Ru1 Cl1 87.50(14) . . ?
N3 Ru1 N1 94.55(19) . . ?
N3 Ru1 N4 77.5(2) . . ?
N3 Ru1 N2 96.70(19) . . ?
C1 N1 Ru1 116.3(4) . . ?
C3 N1 Ru1 125.4(4) . . ?
C3 N1 C1 118.1(5) . . ?
C18 C17 H17 122.2(4) . . ?
N3 C17 H17 122.2(4) . . ?
N3 C17 C18 115.5(6) . . ?
H18 C18 C17 121.9(4) . . ?
N4 C18 C17 116.3(6) . . ?
N4 C18 H18 121.9(4) . . ?
C18 N4 Ru1 113.4(4) . . ?
C26 N4 Ru1 128.6(4) . . ?
C26 N4 C18 117.7(5) . . ?
C2 N2 Ru1 115.5(4) . . ?
C10 N2 Ru1 125.7(4) . . ?
C10 N2 C2 118.8(5) . . ?
H2 C2 N2 122.3(3) . . ?
C1 C2 N2 115.5(6) . . ?
C1 C2 H2 122.3(4) . . ?
C2 C1 N1 114.6(6) . . ?
H1 C1 N1 122.7(4) . . ?
H1 C1 C2 122.7(4) . . ?
C4 C3 N1 120.7(6) . . ?
C8 C3 N1 120.0(6) . . ?
C8 C3 C4 119.3(6) . . ?
H4 C4 C3 120.1(4) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1(4) . . ?
H5 C5 C4 119.3(4) . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 H5 119.3(4) . . ?
C9 C6 C5 122.1(7) . . ?
C7 C6 C5 117.6(6) . . ?
C7 C6 C9 120.3(7) . . ?
H9a C9 C6 109.5 . . ?
H9b C9 C6 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C6 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H7 C7 C6 119.0(4) . . ?
C8 C7 C6 122.1(7) . . ?
C8 C7 H7 119.0(4) . . ?
C7 C8 C3 119.7(6) . . ?
H8 C8 C3 120.1(4) . . ?
H8 C8 C7 120.1(4) . . ?
C11 C10 N2 120.9(6) . . ?
C15 C10 N2 120.0(6) . . ?
C15 C10 C11 119.1(6) . . ?
H11 C11 C10 119.9(4) . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9(5) . . ?
H12 C12 C11 118.9(5) . . ?
C13 C12 C11 122.1(7) . . ?
C13 C12 H12 118.9(5) . . ?
C16 C13 C12 122.4(9) . . ?
C14 C13 C12 117.2(7) . . ?
C14 C13 C16 120.3(9) . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H14 C14 C13 119.3(5) . . ?
C15 C14 C13 121.4(7) . . ?
C15 C14 H14 119.3(5) . . ?
C14 C15 C10 119.9(7) . . ?
H15 C15 C10 120.1(4) . . ?
H15 C15 C14 120.1(5) . . ?
C17 N3 Ru1 116.5(4) . . ?
C19 N3 Ru1 124.1(4) . . ?
C19 N3 C17 119.2(5) . . ?
C27 C26 N4 121.2(6) . . ?
C31 C26 N4 120.4(6) . . ?
C31 C26 C27 118.4(6) . . ?
H27 C27 C26 119.7(4) . . ?
C28 C27 C26 120.7(7) . . ?
C28 C27 H27 119.7(4) . . ?
H28 C28 C27 119.3(4) . . ?
C29 C28 C27 121.4(7) . . ?
C29 C28 H28 119.3(5) . . ?
C32 C29 C28 121.2(7) . . ?
C30 C29 C28 117.8(7) . . ?
C30 C29 C32 120.9(7) . . ?
H32a C32 C29 109.5 . . ?
H32b C32 C29 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C29 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H30 C30 C29 119.1(4) . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.1(4) . . ?
C30 C31 C26 119.9(6) . . ?
H31 C31 C26 120.1(4) . . ?
H31 C31 C30 120.1(4) . . ?
C20 C19 N3 119.0(7) . . ?
C24 C19 N3 120.6(6) . . ?
C24 C19 C20 120.4(7) . . ?
H20 C20 C19 120.9(4) . . ?
C21 C20 C19 118.3(7) . . ?
C21 C20 H20 120.9(5) . . ?
H21 C21 C20 118.2(5) . . ?
C22 C21 C20 123.5(7) . . ?
C22 C21 H21 118.2(5) . . ?
C25 C22 C21 121.8(7) . . ?
C23 C22 C21 116.7(7) . . ?
C23 C22 C25 121.4(8) . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H23 C23 C22 119.2(5) . . ?
C24 C23 C22 121.7(7) . . ?
C24 C23 H23 119.2(4) . . ?
C23 C24 C19 119.4(7) . . ?
H24 C24 C19 120.3(4) . . ?
H24 C24 C23 120.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C1 C2 -4.1(4) . . . . ?
Ru1 N1 C3 C4 -126.3(5) . . . . ?
Ru1 N1 C3 C8 53.1(5) . . . . ?
Ru1 N4 C18 C17 7.8(4) . . . . ?
Ru1 N4 C26 C27 -133.9(5) . . . . ?
Ru1 N4 C26 C31 45.6(5) . . . . ?
Ru1 N2 C2 C1 -0.1(4) . . . . ?
Ru1 N2 C10 C11 57.3(5) . . . . ?
Ru1 N2 C10 C15 -121.3(5) . . . . ?
Ru1 N3 C17 C18 -5.1(4) . . . . ?
Ru1 N3 C19 C20 -103.4(5) . . . . ?
Ru1 N3 C19 C24 74.0(5) . . . . ?
N1 C1 C2 N2 2.7(6) . . . . ?
N1 C3 C4 C5 177.1(6) . . . . ?
N1 C3 C8 C7 -177.4(6) . . . . ?
C17 C18 N4 C26 -177.9(6) . . . . ?
C17 N3 C19 C20 70.9(6) . . . . ?
C17 N3 C19 C24 -111.7(6) . . . . ?
C18 N4 C26 C27 52.7(6) . . . . ?
C18 N4 C26 C31 -127.8(6) . . . . ?
N4 C26 C27 C28 178.9(6) . . . . ?
N4 C26 C31 C30 179.6(6) . . . . ?
N2 C10 C11 C12 -179.2(6) . . . . ?
N2 C10 C15 C14 178.1(6) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C3 C8 C7 C6 -0.0(8) . . . . ?
C4 C5 C6 C9 -179.8(8) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C8 -1.6(9) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C10 C15 C14 C13 0.2(8) . . . . ?
C11 C12 C13 C16 177.0(7) . . . . ?
C11 C12 C13 C14 -2.3(8) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
N3 C19 C20 C21 178.6(6) . . . . ?
N3 C19 C24 C23 -178.3(6) . . . . ?
C26 C27 C28 C29 1.8(8) . . . . ?
C26 C31 C30 C29 1.4(8) . . . . ?
C27 C28 C29 C32 -177.4(7) . . . . ?
C27 C28 C29 C30 -1.3(9) . . . . ?
C28 C29 C30 C31 -0.2(9) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C19 C24 C23 C22 -0.1(8) . . . . ?
C20 C21 C22 C25 179.5(8) . . . . ?
C20 C21 C22 C23 -0.6(10) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 367.2 84.3 '2 Benzene'
2 0.500 0.500 1.000 367.2 84.3 '2 Benzene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

# start Validation Reply Form
_vrf_RINTA01_SB_AM_12M1          
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The reflectivity of crystal sample is low,
the best single crystal suitable for SC XRD was chosen.
;
# end Validation Reply Form


_olex2_submission_special_instructions 'No special instructions were received'
