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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b_Om
_database_code_depnum_ccdc_archive 'CCDC 1937426'
loop_
_audit_author_name
_audit_author_address
'Nanda Dulal Paul'
;Indian Institute of Engineering Science and Technology, Shibpur
India
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11 Cl3 Co N4'
_chemical_formula_weight         448.59

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9454(9)
_cell_length_b                   9.7562(9)
_cell_length_c                   10.7268(10)
_cell_angle_alpha                89.496(4)
_cell_angle_beta                 87.482(5)
_cell_angle_gamma                71.661(4)
_cell_volume                     887.74(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    518
_cell_measurement_theta_min      2,99
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(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       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21314
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         25.871
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3406
_reflns_number_gt                2805
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+0.4482P] 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         3406
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Co Co 0.38579(5) 0.28931(4) 0.22814(4) 0.03958(16) Uani 1 1 d . . . . .
Cl1 Cl 0.53381(10) 0.05890(7) 0.18918(8) 0.0514(2) Uani 1 1 d . . . . .
Cl2 Cl 0.18794(10) 0.33088(9) 0.37453(8) 0.0560(2) Uani 1 1 d . . . . .
Cl3 Cl 0.97842(13) 0.00311(10) 0.72245(9) 0.0704(3) Uani 1 1 d . . . . .
N2 N 0.3951(3) 0.4863(2) 0.1749(2) 0.0349(5) Uani 1 1 d . . . . .
N4 N 0.5577(3) 0.3616(2) 0.3549(2) 0.0374(5) Uani 1 1 d . . . . .
N3 N 0.5646(3) 0.4870(2) 0.3370(2) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.2636(3) 0.3250(2) 0.0518(2) 0.0403(5) Uani 1 1 d . . . . .
C13 C 0.6600(3) 0.2813(3) 0.4454(3) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.4697(3) 0.5590(3) 0.2386(3) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.3112(3) 0.5496(3) 0.0771(3) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.2417(3) 0.4608(3) 0.0086(3) 0.0365(6) Uani 1 1 d . . . . .
C8 C 0.2984(3) 0.6907(3) 0.0389(3) 0.0391(6) Uani 1 1 d . . . . .
C11 C 0.4639(4) 0.7006(3) 0.2072(3) 0.0416(7) Uani 1 1 d . . . . .
H11 H 0.517430 0.749326 0.252954 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1619(3) 0.5157(3) -0.0993(3) 0.0424(7) Uani 1 1 d . . . . .
C10 C 0.3781(4) 0.7657(3) 0.1081(3) 0.0427(7) Uani 1 1 d . . . . .
H10 H 0.372460 0.859707 0.086589 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6419(4) 0.1498(3) 0.4808(3) 0.0469(7) Uani 1 1 d . . . . .
H18 H 0.563412 0.119774 0.446816 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7791(4) 0.3257(3) 0.4945(3) 0.0456(7) Uani 1 1 d . . . . .
H14 H 0.791561 0.413546 0.470928 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8563(4) 0.1100(3) 0.6130(3) 0.0454(7) Uani 1 1 d . . . . .
C6 C 0.1452(4) 0.6622(3) -0.1346(3) 0.0471(7) Uani 1 1 d . . . . .
H6 H 0.088722 0.700553 -0.204378 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7396(4) 0.0638(3) 0.5658(3) 0.0506(8) Uani 1 1 d . . . . .
H17 H 0.727140 -0.023572 0.590745 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2093(4) 0.7453(3) -0.0694(3) 0.0462(7) Uani 1 1 d . . . . .
H7 H 0.195755 0.839642 -0.094727 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1072(4) 0.4199(4) -0.1685(3) 0.0514(8) Uani 1 1 d . . . . .
H3 H 0.053828 0.450343 -0.241226 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2112(4) 0.2385(3) -0.0162(3) 0.0483(7) Uani 1 1 d . . . . .
H1 H 0.226500 0.144516 0.011082 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8775(4) 0.2391(4) 0.5776(3) 0.0501(8) Uani 1 1 d . . . . .
H15 H 0.958182 0.267060 0.609994 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1339(4) 0.2822(4) -0.1270(3) 0.0548(8) Uani 1 1 d . . . . .
H2 H 0.100655 0.217273 -0.172525 0.066 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
Co N2 2.026(2) . ?
Co N1 2.197(2) . ?
Co Cl1 2.2530(8) . ?
Co Cl2 2.2534(9) . ?
Co N4 2.366(2) . ?
Cl3 C16 1.742(3) . ?
N2 C12 1.327(3) . ?
N2 C9 1.346(4) . ?
N4 N3 1.257(3) . ?
N4 C13 1.417(4) . ?
N3 C12 1.421(4) . ?
N1 C1 1.325(4) . ?
N1 C5 1.357(4) . ?
C13 C18 1.390(4) . ?
C13 C14 1.394(4) . ?
C12 C11 1.404(4) . ?
C9 C8 1.404(4) . ?
C9 C5 1.437(4) . ?
C5 C4 1.399(4) . ?
C8 C10 1.407(4) . ?
C8 C7 1.439(4) . ?
C11 C10 1.369(4) . ?
C11 H11 0.9300 . ?
C4 C3 1.413(4) . ?
C4 C6 1.439(4) . ?
C10 H10 0.9300 . ?
C18 C17 1.376(4) . ?
C18 H18 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14 0.9300 . ?
C16 C17 1.377(5) . ?
C16 C15 1.379(5) . ?
C6 C7 1.346(4) . ?
C6 H6 0.9300 . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C3 C2 1.363(5) . ?
C3 H3 0.9300 . ?
C1 C2 1.397(5) . ?
C1 H1 0.9300 . ?
C15 H15 0.9300 . ?
C2 H2 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 Co N1 77.08(9) . . ?
N2 Co Cl1 135.58(7) . . ?
N1 Co Cl1 96.68(7) . . ?
N2 Co Cl2 105.89(7) . . ?
N1 Co Cl2 103.54(7) . . ?
Cl1 Co Cl2 118.20(3) . . ?
N2 Co N4 69.97(9) . . ?
N1 Co N4 145.50(9) . . ?
Cl1 Co N4 99.61(6) . . ?
Cl2 Co N4 95.19(6) . . ?
C12 N2 C9 119.3(2) . . ?
C12 N2 Co 122.49(19) . . ?
C9 N2 Co 117.98(18) . . ?
N3 N4 C13 114.8(2) . . ?
N3 N4 Co 116.04(18) . . ?
C13 N4 Co 129.13(17) . . ?
N4 N3 C12 112.7(2) . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Co 131.3(2) . . ?
C5 N1 Co 111.46(18) . . ?
C18 C13 C14 120.1(3) . . ?
C18 C13 N4 116.9(3) . . ?
C14 C13 N4 123.0(3) . . ?
N2 C12 C11 122.0(3) . . ?
N2 C12 N3 118.2(2) . . ?
C11 C12 N3 119.7(2) . . ?
N2 C9 C8 122.7(3) . . ?
N2 C9 C5 115.9(2) . . ?
C8 C9 C5 121.3(3) . . ?
N1 C5 C4 124.1(3) . . ?
N1 C5 C9 116.7(2) . . ?
C4 C5 C9 119.2(3) . . ?
C9 C8 C10 116.9(3) . . ?
C9 C8 C7 117.7(3) . . ?
C10 C8 C7 125.4(3) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 C6 118.7(3) . . ?
C3 C4 C6 124.5(3) . . ?
C11 C10 C8 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C17 C16 C15 121.9(3) . . ?
C17 C16 Cl3 118.8(2) . . ?
C15 C16 Cl3 119.3(2) . . ?
C7 C6 C4 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C4 C6 H6 119.1 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_1a_Om
_database_code_depnum_ccdc_archive 'CCDC 1956384'
loop_
_audit_author_name
_audit_author_address
'Nanda Dulal Paul'
;Indian Institute of Engineering Science and Technology, Shibpur
India
;
_audit_update_record             
;
2019-09-27 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cl4 Co2 N8'
_chemical_formula_weight         828.29

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7(3)
_cell_length_b                   12.8(3)
_cell_length_c                   15.5(5)
_cell_angle_alpha                75.4(7)
_cell_angle_beta                 89.2(11)
_cell_angle_gamma                89.9(5)
_cell_volume                     1667(87)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    40080
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      1.650
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.355
_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            40080
_diffrn_reflns_av_unetI/netI     0.1855
_diffrn_reflns_av_R_equivalents  0.2490
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         25.230
_diffrn_reflns_theta_full        25.230
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5924
_reflns_number_gt                2673
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5924
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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
Co2 Co 0.48251(9) 0.10949(7) 0.55514(6) 0.0340(3) Uani 1 1 d . . . . .
Co1 Co -0.01708(9) 0.39029(7) 0.94491(6) 0.0338(3) Uani 1 1 d . . . . .
Cl1 Cl -0.11709(16) 0.43086(13) 1.07670(10) 0.0390(5) Uani 1 1 d . . . . .
Cl3 Cl 0.38277(17) 0.06894(13) 0.42295(11) 0.0398(5) Uani 1 1 d . . . . .
Cl2 Cl -0.09345(17) 0.20832(13) 0.98181(11) 0.0480(5) Uani 1 1 d . . . . .
Cl4 Cl 0.40669(17) 0.29158(14) 0.51819(11) 0.0488(5) Uani 1 1 d . . . . .
N7 N 0.5550(6) 0.1134(4) 0.6818(3) 0.0309(14) Uani 1 1 d . . . . .
N5 N 0.7920(5) 0.1840(4) 0.6202(4) 0.0371(15) Uani 1 1 d . . . . .
N3 N 0.0543(6) 0.3873(4) 0.8186(3) 0.0330(14) Uani 1 1 d . . . . .
N1 N 0.2928(5) 0.3155(4) 0.8798(4) 0.0360(15) Uani 1 1 d . . . . .
N6 N 0.7262(6) 0.1780(4) 0.5480(4) 0.0358(15) Uani 1 1 d . . . . .
N4 N -0.2177(5) 0.4558(4) 0.8598(3) 0.0318(14) Uani 1 1 d . . . . .
N2 N 0.2256(5) 0.3211(4) 0.9529(4) 0.0349(14) Uani 1 1 d . . . . .
N8 N 0.2824(5) 0.0443(4) 0.6411(3) 0.0322(14) Uani 1 1 d . . . . .
C1 C 0.1893(7) 0.3507(5) 0.8058(4) 0.0327(18) Uani 1 1 d . . . . .
C30 C 0.3051(7) 0.0491(5) 0.7273(5) 0.0343(18) Uani 1 1 d . . . . .
C31 C 0.8206(7) 0.2186(5) 0.4693(5) 0.0317(17) Uani 1 1 d . . . . .
C12 C -0.0492(7) 0.4153(5) 0.7509(5) 0.0291(17) Uani 1 1 d . . . . .
C29 C 0.4507(7) 0.0845(5) 0.7494(5) 0.0322(17) Uani 1 1 d . . . . .
C25 C 0.4849(7) 0.0926(5) 0.8365(5) 0.0371(19) Uani 1 1 d . . . . .
C28 C 0.6910(7) 0.1503(5) 0.6950(5) 0.0331(18) Uani 1 1 d . . . . .
C11 C -0.1943(7) 0.4518(5) 0.7728(5) 0.0313(17) Uani 1 1 d . . . . .
C14 C 0.2410(7) 0.2564(5) 1.1112(5) 0.0403(19) Uani 1 1 d . . . . .
H14 H 0.1361 0.2688 1.1135 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3204(7) 0.2821(5) 1.0305(4) 0.0297(17) Uani 1 1 d . . . . .
C18 C 0.4771(7) 0.2639(5) 1.0299(5) 0.0385(19) Uani 1 1 d . . . . .
H18 H 0.5300 0.2800 0.9754 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8201(7) 0.2882(5) 0.3101(4) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.7693 0.3070 0.2559 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9793(7) 0.3044(5) 0.3132(5) 0.045(2) Uani 1 1 d . . . . .
H34 H 1.0323 0.3345 0.2602 0.054 Uiso 1 1 calc R U . . .
C32 C 0.9779(6) 0.2362(5) 0.4700(5) 0.0363(18) Uani 1 1 d . . . . .
H32 H 1.0292 0.2200 0.5241 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3210(7) 0.2119(5) 1.1887(4) 0.0427(19) Uani 1 1 d . . . . .
H15 H 0.2677 0.1930 1.2429 0.051 Uiso 1 1 calc R U . . .
C10 C -0.3521(7) 0.4898(5) 0.8790(5) 0.0415(19) Uani 1 1 d . . . . .
H10 H -0.3712 0.4924 0.9378 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4783(7) 0.1947(5) 1.1878(5) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.5293 0.1648 1.2407 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7412(7) 0.2446(5) 0.3877(5) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.6363 0.2321 0.3867 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1936(8) 0.0202(5) 0.7951(5) 0.0397(19) Uani 1 1 d . . . . .
C26 C 0.6328(8) 0.1305(5) 0.8491(5) 0.0449(19) Uani 1 1 d . . . . .
H26 H 0.6603 0.1371 0.9054 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1313(8) 0.3697(5) 0.6506(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.1594 0.3622 0.5942 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5576(7) 0.2226(5) 1.1078(5) 0.0444(19) Uani 1 1 d . . . . .
H17 H 0.6635 0.2138 1.1059 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7369(7) 0.1578(5) 0.7791(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.8354 0.1807 0.7879 0.051 Uiso 1 1 calc R U . . .
C7 C -0.3055(8) 0.4795(5) 0.7049(5) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.1491(7) 0.0089(5) 0.6213(5) 0.0403(19) Uani 1 1 d . . . . .
H19 H 0.1336 0.0040 0.5631 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0153(8) 0.4073(5) 0.6641(5) 0.043(2) Uani 1 1 d . . . . .
C33 C 1.0592(7) 0.2776(5) 0.3914(5) 0.044(2) Uani 1 1 d . . . . .
H33 H 1.1649 0.2869 0.3916 0.053 Uiso 1 1 calc R U . . .
C2 C 0.2374(7) 0.3428(5) 0.7205(5) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.3363 0.3205 0.7106 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2699(9) 0.4676(5) 0.6171(5) 0.051(2) Uani 1 1 d . . . . .
H6 H -0.3438 0.4831 0.5728 0.061 Uiso 1 1 calc R U . . .
C20 C 0.0280(7) -0.0220(5) 0.6846(5) 0.048(2) Uani 1 1 d . . . . .
H20 H -0.0655 -0.0454 0.6681 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3682(8) 0.0656(5) 0.9021(4) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.3872 0.0712 0.9598 0.060 Uiso 1 1 calc R U . . .
C5 C -0.1330(9) 0.4349(5) 0.5990(5) 0.049(2) Uani 1 1 d . . . . .
H5 H -0.1119 0.4294 0.5412 0.059 Uiso 1 1 calc R U . . .
C21 C 0.0525(8) -0.0165(5) 0.7709(5) 0.051(2) Uani 1 1 d . . . . .
H21 H -0.0249 -0.0372 0.8138 0.061 Uiso 1 1 calc R U . . .
C9 C -0.4708(7) 0.5232(6) 0.8164(6) 0.051(2) Uani 1 1 d . . . . .
H9 H -0.5632 0.5489 0.8337 0.061 Uiso 1 1 calc R U . . .
C8 C -0.4471(8) 0.5168(5) 0.7290(5) 0.054(2) Uani 1 1 d . . . . .
H8 H -0.5240 0.5369 0.6870 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2289(8) 0.0315(5) 0.8828(5) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.1539 0.0151 0.9276 0.058 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
Co2 N7 2.08(7) . ?
Co2 N8 2.21(5) . ?
Co2 N6 2.29(6) . ?
Co2 Cl4 2.35(6) . ?
Co2 Cl3 2.41(7) . ?
Co2 Cl3 2.51(6) 2_656 ?
Co1 N3 2.05(7) . ?
Co1 N4 2.23(5) . ?
Co1 N2 2.28(6) . ?
Co1 Cl2 2.35(6) . ?
Co1 Cl1 2.38(7) . ?
Co1 Cl1 2.52(6) 2_567 ?
Cl1 Co1 2.52(6) 2_567 ?
Cl3 Co2 2.51(6) 2_656 ?
N7 C28 1.31(3) . ?
N7 C29 1.35(3) . ?
N5 N6 1.28(4) . ?
N5 C28 1.42(4) . ?
N3 C1 1.30(3) . ?
N3 C12 1.37(3) . ?
N1 N2 1.28(4) . ?
N1 C1 1.45(4) . ?
N6 C31 1.44(4) . ?
N4 C10 1.31(3) . ?
N4 C11 1.37(5) . ?
N2 C13 1.45(4) . ?
N8 C19 1.32(3) . ?
N8 C30 1.37(5) . ?
C1 C2 1.41(4) . ?
C30 C22 1.40(4) . ?
C30 C29 1.42(4) . ?
C31 C32 1.39(4) . ?
C31 C36 1.41(4) . ?
C12 C11 1.41(4) . ?
C12 C4 1.40(5) . ?
C29 C25 1.41(5) . ?
C25 C26 1.41(4) . ?
C25 C24 1.41(4) . ?
C28 C27 1.39(4) . ?
C11 C7 1.42(4) . ?
C14 C13 1.38(4) . ?
C14 C15 1.39(4) . ?
C14 H14 0.9300 . ?
C13 C18 1.39(4) . ?
C18 C17 1.39(4) . ?
C18 H18 0.9300 . ?
C35 C36 1.36(4) . ?
C35 C34 1.41(4) . ?
C35 H35 0.9300 . ?
C34 C33 1.37(4) . ?
C34 H34 0.9300 . ?
C32 C33 1.38(4) . ?
C32 H32 0.9300 . ?
C15 C16 1.39(4) . ?
C15 H15 0.9300 . ?
C10 C9 1.42(3) . ?
C10 H10 0.9300 . ?
C16 C17 1.38(4) . ?
C16 H16 0.9300 . ?
C36 H36 0.9300 . ?
C22 C21 1.41(3) . ?
C22 C23 1.44(5) . ?
C26 C27 1.38(4) . ?
C26 H26 0.9300 . ?
C3 C2 1.41(4) . ?
C3 C4 1.40(4) . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C7 C8 1.40(3) . ?
C7 C6 1.43(5) . ?
C19 C20 1.42(4) . ?
C19 H19 0.9300 . ?
C4 C5 1.43(4) . ?
C33 H33 0.9300 . ?
C2 H2 0.9300 . ?
C6 C5 1.31(3) . ?
C6 H6 0.9300 . ?
C20 C21 1.37(5) . ?
C20 H20 0.9300 . ?
C24 C23 1.35(3) . ?
C24 H24 0.9300 . ?
C5 H5 0.9300 . ?
C21 H21 0.9300 . ?
C9 C8 1.39(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C23 H23 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
N7 Co2 N8 77(2) . . ?
N7 Co2 N6 69.6(12) . . ?
N8 Co2 N6 146.7(12) . . ?
N7 Co2 Cl4 93.5(10) . . ?
N8 Co2 Cl4 97.2(13) . . ?
N6 Co2 Cl4 84.7(15) . . ?
N7 Co2 Cl3 168.6(4) . . ?
N8 Co2 Cl3 95(2) . . ?
N6 Co2 Cl3 117.9(12) . . ?
Cl4 Co2 Cl3 95.8(13) . . ?
N7 Co2 Cl3 87.8(10) . 2_656 ?
N8 Co2 Cl3 95.3(16) . 2_656 ?
N6 Co2 Cl3 84.0(18) . 2_656 ?
Cl4 Co2 Cl3 167.4(4) . 2_656 ?
Cl3 Co2 Cl3 84.6(13) . 2_656 ?
N3 Co1 N4 76(2) . . ?
N3 Co1 N2 71.5(13) . . ?
N4 Co1 N2 147.8(12) . . ?
N3 Co1 Cl2 93.3(10) . . ?
N4 Co1 Cl2 97.0(13) . . ?
N2 Co1 Cl2 84.4(15) . . ?
N3 Co1 Cl1 168.0(4) . . ?
N4 Co1 Cl1 95(2) . . ?
N2 Co1 Cl1 116.6(13) . . ?
Cl2 Co1 Cl1 96.2(13) . . ?
N3 Co1 Cl1 88.4(10) . 2_567 ?
N4 Co1 Cl1 95.5(15) . 2_567 ?
N2 Co1 Cl1 84.4(18) . 2_567 ?
Cl2 Co1 Cl1 167.5(4) . 2_567 ?
Cl1 Co1 Cl1 83.8(13) . 2_567 ?
Co1 Cl1 Co1 96.2(13) . 2_567 ?
Co2 Cl3 Co2 95.4(13) . 2_656 ?
C28 N7 C29 121.2(19) . . ?
C28 N7 Co2 121.8(11) . . ?
C29 N7 Co2 117(2) . . ?
N6 N5 C28 111(2) . . ?
C1 N3 C12 121.6(19) . . ?
C1 N3 Co1 120.2(11) . . ?
C12 N3 Co1 118(2) . . ?
N2 N1 C1 110(2) . . ?
N5 N6 C31 113(2) . . ?
N5 N6 Co2 119.4(14) . . ?
C31 N6 Co2 127.7(15) . . ?
C10 N4 C11 116.1(12) . . ?
C10 N4 Co1 132.0(19) . . ?
C11 N4 Co1 111.7(18) . . ?
N1 N2 C13 113(2) . . ?
N1 N2 Co1 118.1(14) . . ?
C13 N2 Co1 129.1(14) . . ?
C19 N8 C30 118.0(11) . . ?
C19 N8 Co2 130.8(19) . . ?
C30 N8 Co2 111.1(18) . . ?
N3 C1 C2 121.1(12) . . ?
N3 C1 N1 120.3(19) . . ?
C2 C1 N1 119(2) . . ?
N8 C30 C22 123.6(19) . . ?
N8 C30 C29 118.1(11) . . ?
C22 C30 C29 118(2) . . ?
C32 C31 C36 120.0(15) . . ?
C32 C31 N6 124.8(16) . . ?
C36 C31 N6 115(2) . . ?
N3 C12 C11 117(2) . . ?
N3 C12 C4 122(2) . . ?
C11 C12 C4 120.9(12) . . ?
N7 C29 C30 117(2) . . ?
N7 C29 C25 121(2) . . ?
C30 C29 C25 122.3(11) . . ?
C26 C25 C24 125.7(19) . . ?
C26 C25 C29 116.6(12) . . ?
C24 C25 C29 118(2) . . ?
N7 C28 C27 121.9(11) . . ?
N7 C28 N5 118(2) . . ?
C27 C28 N5 120(2) . . ?
N4 C11 C12 116.8(12) . . ?
N4 C11 C7 124.6(19) . . ?
C12 C11 C7 119(2) . . ?
C13 C14 C15 119(2) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C13 C18 119.0(15) . . ?
C14 C13 N2 115(2) . . ?
C18 C13 N2 126.2(16) . . ?
C17 C18 C13 122.1(16) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C36 C35 C34 119.2(16) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C33 C34 C35 122.4(14) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C31 C32 C33 121.0(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C16 C15 C14 122.1(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N4 C10 C9 124(2) . . ?
N4 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C15 C16 C17 119.2(15) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C35 C36 C31 119(2) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C30 C22 C21 117(2) . . ?
C30 C22 C23 119(2) . . ?
C21 C22 C23 124.7(11) . . ?
C25 C26 C27 120.9(19) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C2 C3 C4 121.5(19) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C28 C27 C26 118(2) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C8 C7 C11 117(2) . . ?
C8 C7 C6 123.7(12) . . ?
C11 C7 C6 120(2) . . ?
N8 C19 C20 123(2) . . ?
N8 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C3 C4 C12 115.8(12) . . ?
C3 C4 C5 126.4(19) . . ?
C12 C4 C5 118(2) . . ?
C34 C33 C32 118(2) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C3 C2 C1 118(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C5 C6 C7 120.1(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C21 C20 C19 118.2(19) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C6 C5 C4 123(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C20 C21 C22 120.6(12) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C8 C9 C10 118.9(19) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 C7 119.1(12) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C24 C23 C22 121.8(11) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.104

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1956385'
loop_
_audit_author_name
_audit_author_address
'Nanda Dulal Paul'
;Indian Institute of Engineering Science and Technology, Shibpur
India
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cl2 Co N6'
_chemical_formula_weight         518.26

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4667(7)
_cell_length_b                   10.9982(9)
_cell_length_c                   12.1179(10)
_cell_angle_alpha                101.699(2)
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90.736(2)
_cell_volume                     1092.45(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    127(2)
_cell_measurement_reflns_used    438
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Rod
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             526
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.627
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      127(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       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31435
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4840
_reflns_number_gt                4039
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.0058P] 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         4840
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Co Co 0.72272(4) 0.78750(3) 0.67111(2) 0.02093(9) Uani 0.95 1 d . . P A 1
CoA Co 0.7749(8) 0.7044(9) 0.6579(6) 0.0382(17) Uani 0.05 1 d . . P A 2
Cl1 Cl 0.72540(6) 0.71522(5) 0.83201(4) 0.02220(12) Uani 1 1 d . . . . .
Cl2 Cl 0.95591(6) 0.86333(5) 0.63690(5) 0.02648(13) Uani 1 1 d . . . . .
N1 N 0.6151(2) 0.96556(16) 0.75066(14) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.4788(2) 0.99194(16) 0.70604(15) 0.0216(4) Uani 1 1 d . . . . .
N3 N 0.5219(2) 0.81777(15) 0.56880(14) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.6887(2) 0.61988(15) 0.52614(14) 0.0186(3) Uani 1 1 d . . . . .
N5 N 0.8767(2) 0.50595(16) 0.60969(15) 0.0233(4) Uani 1 1 d . . . . .
N6 N 0.9305(2) 0.40000(17) 0.59928(15) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.6713(3) 1.04346(19) 0.85962(18) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.5690(3) 1.1022(2) 0.9303(2) 0.0311(5) Uani 1 1 d . . . . .
H2 H 0.456596 1.091056 0.908314 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6323(3) 1.1777(3) 1.0341(2) 0.0421(6) Uani 1 1 d . . . . .
H3 H 0.562991 1.217469 1.084023 0.051 Uiso 1 1 calc R U . . .
C4 C 0.7964(3) 1.1952(2) 1.0651(2) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.839270 1.247120 1.136047 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8974(3) 1.1376(2) 0.9933(2) 0.0347(6) Uani 1 1 d . . . . .
H5 H 1.009710 1.151616 1.013693 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8351(3) 1.0591(2) 0.89129(19) 0.0285(5) Uani 1 1 d . . . . .
H6 H 0.904677 1.016244 0.843242 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4327(2) 0.91504(18) 0.59795(17) 0.0198(4) Uani 1 1 d . . . . .
C8 C 0.3025(2) 0.94374(19) 0.52438(19) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.237543 1.010688 0.549135 0.028 Uiso 1 1 calc R U . . .
C9 C 0.2700(2) 0.87388(19) 0.41623(19) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.184380 0.894078 0.364168 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3635(2) 0.77176(18) 0.38176(17) 0.0194(4) Uani 1 1 d . . . . .
C11 C 0.4856(2) 0.74564(18) 0.46333(16) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.3404(2) 0.69234(19) 0.27115(17) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.263010 0.711461 0.212921 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4273(2) 0.5903(2) 0.24822(17) 0.0217(4) Uani 1 1 d . . . . .
H13 H 0.409005 0.538906 0.174071 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5459(2) 0.55772(18) 0.33256(17) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.5777(2) 0.63800(18) 0.43983(16) 0.0171(4) Uani 1 1 d . . . . .
C16 C 0.6351(2) 0.44972(19) 0.31765(18) 0.0224(4) Uani 1 1 d . . . . .
H16 H 0.620170 0.392324 0.246571 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7435(2) 0.42806(19) 0.40630(19) 0.0227(4) Uani 1 1 d . . . . .
H17 H 0.801852 0.354385 0.398020 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7673(2) 0.51618(19) 0.50971(17) 0.0202(4) Uani 1 1 d . . . . .
C19 C 1.0323(3) 0.3812(2) 0.69850(18) 0.0244(4) Uani 1 1 d . . . . .
C20 C 1.0477(3) 0.4627(2) 0.8045(2) 0.0292(5) Uani 1 1 d . . . . .
H20 H 0.991576 0.537464 0.814084 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1467(3) 0.4321(3) 0.8951(2) 0.0354(6) Uani 1 1 d . . . . .
H21 H 1.158536 0.485788 0.968163 0.043 Uiso 1 1 calc R U . . .
C22 C 1.2285(3) 0.3231(3) 0.8793(2) 0.0376(6) Uani 1 1 d . . . . .
H22 H 1.297130 0.302935 0.941606 0.045 Uiso 1 1 calc R U . . .
C23 C 1.2115(3) 0.2433(2) 0.7741(2) 0.0352(6) Uani 1 1 d . . . . .
H23 H 1.268298 0.168867 0.764240 0.042 Uiso 1 1 calc R U . . .
C24 C 1.1120(3) 0.2719(2) 0.6836(2) 0.0284(5) Uani 1 1 d . . . . .
H24 H 1.098267 0.216708 0.611307 0.034 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
Co N3 2.0284(17) . ?
Co Cl1 2.2473(6) . ?
Co N1 2.2643(17) . ?
Co Cl2 2.2580(6) . ?
Co N4 2.2573(17) . ?
CoA N4 1.730(7) . ?
CoA Cl1 2.190(7) . ?
CoA Cl2 2.386(8) . ?
N1 N2 1.266(2) . ?
N1 C1 1.433(3) . ?
N2 C7 1.407(3) . ?
N3 C7 1.336(3) . ?
N3 C11 1.352(2) . ?
N4 C18 1.322(3) . ?
N4 C15 1.350(3) . ?
N5 N6 1.246(2) . ?
N5 C18 1.440(3) . ?
N6 C19 1.428(3) . ?
C1 C2 1.380(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C8 C9 1.366(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(3) . ?
C10 C12 1.429(3) . ?
C11 C15 1.429(3) . ?
C12 C13 1.353(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C14 C16 1.410(3) . ?
C16 C17 1.371(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(3) . ?
C17 H17 0.9500 . ?
C19 C24 1.379(3) . ?
C19 C20 1.397(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co Cl1 124.60(5) . . ?
N3 Co N1 70.24(6) . . ?
Cl1 Co N1 90.84(5) . . ?
N3 Co Cl2 116.83(5) . . ?
Cl1 Co Cl2 117.65(2) . . ?
N1 Co Cl2 100.50(5) . . ?
N3 Co N4 74.95(6) . . ?
Cl1 Co N4 106.45(5) . . ?
N1 Co N4 145.02(6) . . ?
Cl2 Co N4 97.94(5) . . ?
N4 CoA Cl1 133.7(4) . . ?
N4 CoA Cl2 110.7(3) . . ?
Cl1 CoA Cl2 114.7(3) . . ?
N2 N1 C1 113.77(17) . . ?
N2 N1 Co 118.75(13) . . ?
C1 N1 Co 126.51(13) . . ?
N1 N2 C7 111.01(17) . . ?
C7 N3 C11 118.47(17) . . ?
C7 N3 Co 121.75(13) . . ?
C11 N3 Co 119.42(13) . . ?
C18 N4 C15 117.36(17) . . ?
C18 N4 CoA 105.6(3) . . ?
C15 N4 CoA 136.8(3) . . ?
C18 N4 Co 130.82(14) . . ?
C15 N4 Co 111.52(13) . . ?
N6 N5 C18 110.74(18) . . ?
N5 N6 C19 113.58(18) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 N1 122.5(2) . . ?
C6 C1 N1 116.84(19) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N3 C7 C8 122.55(18) . . ?
N3 C7 N2 117.02(18) . . ?
C8 C7 N2 120.38(18) . . ?
C9 C8 C7 118.86(19) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 117.01(19) . . ?
C11 C10 C12 118.09(18) . . ?
C9 C10 C12 124.89(19) . . ?
N3 C11 C10 122.86(18) . . ?
N3 C11 C15 115.93(17) . . ?
C10 C11 C15 121.20(18) . . ?
C13 C12 C10 120.92(19) . . ?
C13 C12 H12 119.5 . . ?
C10 C12 H12 119.5 . . ?
C12 C13 C14 121.78(19) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C16 116.17(18) . . ?
C15 C14 C13 118.49(18) . . ?
C16 C14 C13 125.34(19) . . ?
N4 C15 C14 124.60(18) . . ?
N4 C15 C11 116.08(17) . . ?
C14 C15 C11 119.30(18) . . ?
C17 C16 C14 119.62(19) . . ?
C17 C16 H16 120.2 . . ?
C14 C16 H16 120.2 . . ?
C16 C17 C18 119.26(19) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 122.91(19) . . ?
N4 C18 N5 111.70(17) . . ?
C17 C18 N5 125.38(19) . . ?
C24 C19 C20 121.4(2) . . ?
C24 C19 N6 114.6(2) . . ?
C20 C19 N6 124.0(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.064

