# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2388041'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C18 H16 Cl2 Co N4)'
_chemical_formula_sum            '(C18 H16 Cl2 Co N4)'
_chemical_formula_weight         418.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   12.866(4)
_cell_length_b                   8.914(2)
_cell_length_c                   15.975(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1832.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.136
_cell_measurement_theta_min      1.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             852.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22037
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.136
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_full    0.905
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                3097
_reflns_number_total             4476
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 
;
 Flack x determined using 1167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C5(H5), C8(H8), C4(H4), C17(H17), C2(H2), C12(H12),
 C15(H15), C9(H9), C6(H6), C7(H7), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Co01 Co 0.77418(5) 0.21054(8) 0.18588(5) 0.0282(2) Uani 1 1 d . . . . .
Cl2 Cl 0.89205(13) 0.28441(17) 0.08318(9) 0.0423(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62454(11) 0.34254(18) 0.15462(9) 0.0391(4) Uani 1 1 d . . . . .
N3 N 0.7713(3) -0.0178(5) 0.1535(3) 0.0276(10) Uani 1 1 d . . . . .
C11 C 0.5237(4) 0.0393(7) 0.3484(3) 0.0345(13) Uani 1 1 d . . . . .
C18 C 0.5974(4) -0.0370(7) 0.2114(3) 0.0352(13) Uani 1 1 d . . . . .
H18A H 0.576319 0.045927 0.175921 0.042 Uiso 1 1 calc R . . . .
H18B H 0.540918 -0.108971 0.212654 0.042 Uiso 1 1 calc R . . . .
N4 N 0.8461(4) 0.3199(6) 0.2872(3) 0.0325(11) Uani 1 1 d . . . . .
N2 N 0.6161(3) 0.0193(5) 0.2969(3) 0.0332(11) Uani 1 1 d . . . . .
C3 C 0.7822(5) -0.3253(9) 0.1235(5) 0.0498(18) Uani 1 1 d . . . . .
H3 H 0.785289 -0.428035 0.113584 0.060 Uiso 1 1 calc R . . . .
C16 C 0.4499(5) 0.1459(8) 0.3264(4) 0.0457(16) Uani 1 1 d . . . . .
H16 H 0.459870 0.206241 0.279590 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7962(5) 0.3099(6) 0.3617(4) 0.0333(13) Uani 1 1 d . . . . .
N1 N 0.6902(4) 0.1301(5) 0.2982(3) 0.0293(10) Uani 1 1 d . . . . .
C5 C 0.8547(4) -0.0820(7) 0.1164(4) 0.0359(13) Uani 1 1 d . . . . .
H5 H 0.909158 -0.020337 0.099698 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9213(6) 0.4669(8) 0.4266(4) 0.0535(19) Uani 1 1 d . . . . .
H8 H 0.947448 0.515965 0.473451 0.064 Uiso 1 1 calc R . . . .
C4 C 0.8631(5) -0.2342(7) 0.1022(4) 0.0410(15) Uani 1 1 d . . . . .
H4 H 0.923011 -0.273983 0.078449 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7078(5) 0.2068(7) 0.3647(4) 0.0341(13) Uani 1 1 d . . . . .
H17 H 0.666563 0.197360 0.412173 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6955(6) -0.2615(8) 0.1601(5) 0.0477(16) Uani 1 1 d . . . . .
H2 H 0.639670 -0.322024 0.175056 0.057 Uiso 1 1 calc R . . . .
C12 C 0.5094(6) -0.0513(8) 0.4176(4) 0.0461(16) Uani 1 1 d . . . . .
H12 H 0.559066 -0.123153 0.431158 0.055 Uiso 1 1 calc R . . . .
C15 C 0.3609(6) 0.1617(9) 0.3751(5) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.310419 0.232003 0.361099 0.069 Uiso 1 1 calc R . . . .
C9 C 0.8312(6) 0.3857(8) 0.4323(4) 0.0469(18) Uani 1 1 d . . . . .
H9 H 0.794219 0.381478 0.482306 0.056 Uiso 1 1 calc R . . . .
C1 C 0.6908(4) -0.1095(7) 0.1746(3) 0.0328(13) Uani 1 1 d . . . . .
C6 C 0.9324(5) 0.4014(7) 0.2828(4) 0.0409(15) Uani 1 1 d . . . . .
H6 H 0.966800 0.408791 0.231812 0.049 Uiso 1 1 calc R . . . .
C7 C 0.9729(5) 0.4757(8) 0.3517(5) 0.0495(18) Uani 1 1 d . . . . .
H7 H 1.034103 0.530688 0.347112 0.059 Uiso 1 1 calc R . . . .
C14 C 0.3488(6) 0.0711(10) 0.4448(5) 0.061(2) Uani 1 1 d . . . . .
H14 H 0.289948 0.082175 0.477967 0.074 Uiso 1 1 calc R . . . .
C13 C 0.4223(6) -0.0357(10) 0.4663(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.412700 -0.096062 0.513204 0.070 Uiso 1 1 calc R . . . .


_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
Co01 Cl2 2.3291(16) . ?
Co01 Cl1 2.3109(16) . ?
Co01 N3 2.101(5) . ?
Co01 N4 2.104(5) . ?
Co01 N1 2.214(4) . ?
N3 C5 1.351(7) . ?
N3 C1 1.361(7) . ?
C11 N2 1.457(7) . ?
C11 C16 1.389(9) . ?
C11 C12 1.381(9) . ?
C18 N2 1.476(7) . ?
C18 C1 1.485(8) . ?
N4 C10 1.355(8) . ?
N4 C6 1.328(8) . ?
N2 N1 1.373(6) . ?
C3 C4 1.363(10) . ?
C3 C2 1.381(10) . ?
C16 C15 1.391(10) . ?
C10 C17 1.463(9) . ?
C10 C9 1.390(8) . ?
N1 C17 1.283(7) . ?
C5 C4 1.380(9) . ?
C8 C9 1.370(10) . ?
C8 C7 1.371(10) . ?
C2 C1 1.376(9) . ?
C12 C13 1.372(10) . ?
C15 C14 1.384(12) . ?
C6 C7 1.386(9) . ?
C14 C13 1.385(12) . ?

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 Co01 Cl2 104.26(6) . . ?
N3 Co01 Cl2 96.42(13) . . ?
N3 Co01 Cl1 115.19(12) . . ?
N3 Co01 N4 130.25(18) . . ?
N3 Co01 N1 82.95(17) . . ?
N4 Co01 Cl2 97.15(14) . . ?
N4 Co01 Cl1 107.27(15) . . ?
N4 Co01 N1 75.00(18) . . ?
N1 Co01 Cl2 168.58(13) . . ?
N1 Co01 Cl1 86.19(13) . . ?
C5 N3 Co01 120.3(4) . . ?
C5 N3 C1 117.3(5) . . ?
C1 N3 Co01 122.2(4) . . ?
C16 C11 N2 120.0(5) . . ?
C12 C11 N2 119.2(6) . . ?
C12 C11 C16 120.8(6) . . ?
N2 C18 C1 112.5(5) . . ?
C10 N4 Co01 115.9(4) . . ?
C6 N4 Co01 125.5(4) . . ?
C6 N4 C10 118.6(5) . . ?
C11 N2 C18 115.5(4) . . ?
N1 N2 C11 118.1(4) . . ?
N1 N2 C18 111.8(4) . . ?
C4 C3 C2 118.4(7) . . ?
C11 C16 C15 119.4(7) . . ?
N4 C10 C17 116.0(5) . . ?
N4 C10 C9 121.8(6) . . ?
C9 C10 C17 122.1(6) . . ?
N2 N1 Co01 124.1(3) . . ?
C17 N1 Co01 114.3(4) . . ?
C17 N1 N2 121.2(5) . . ?
N3 C5 C4 123.4(6) . . ?
C9 C8 C7 119.9(6) . . ?
C3 C4 C5 119.0(6) . . ?
N1 C17 C10 116.4(5) . . ?
C1 C2 C3 120.8(7) . . ?
C13 C12 C11 120.2(7) . . ?
C14 C15 C16 118.9(7) . . ?
C8 C9 C10 118.5(6) . . ?
N3 C1 C18 116.9(5) . . ?
N3 C1 C2 121.0(5) . . ?
C2 C1 C18 122.0(5) . . ?
N4 C6 C7 122.3(6) . . ?
C8 C7 C6 118.9(6) . . ?
C15 C14 C13 121.6(7) . . ?
C12 C13 C14 119.1(7) . . ?

_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_kg_rs_000_0930_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2388042'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cl2 Co N5'
_chemical_formula_sum            'C20 H17 Cl2 Co N5'
_chemical_formula_weight         457.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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.
;
_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_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                   14.7263(6)
_cell_length_b                   13.7199(6)
_cell_length_c                   11.4426(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.199(2)
_cell_angle_gamma                90
_cell_volume                     2183.32(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      20.256
_cell_measurement_theta_min      2.399
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1150 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.9281.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            49192
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.467
_diffrn_ambient_temperature      102.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2806
_reflns_number_total             3853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+2.2112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.21774(3) 0.54601(3) 0.74432(4) 0.02097(14) Uani 1 1 d . . . . .
Cl1 Cl 0.08714(6) 0.62260(6) 0.77406(7) 0.0265(2) Uani 1 1 d . . . . .
Cl2 Cl 0.32303(6) 0.53013(6) 0.94639(7) 0.0283(2) Uani 1 1 d . . . . .
N1 N 0.18685(19) 0.39769(19) 0.7162(2) 0.0223(6) Uani 1 1 d . . . . .
N2 N 0.3004(2) 0.63813(19) 0.6784(2) 0.0250(7) Uani 1 1 d . . . . .
N3 N 0.3203(2) 0.7613(2) 0.5643(3) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.304(3) 0.808(3) 0.510(4) 0.050 Uiso 1 1 d . U . . .
N4 N 0.13493(19) 0.53283(19) 0.5446(2) 0.0208(6) Uani 1 1 d . . . . .
N5 N 0.1164(2) 0.60791(19) 0.4610(2) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.2078(3) 0.3303(2) 0.8065(3) 0.0246(8) Uani 1 1 d . . . . .
H1 H 0.244476 0.349438 0.888156 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1785(3) 0.2351(2) 0.7859(3) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.194641 0.189759 0.852286 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1255(3) 0.2058(3) 0.6679(3) 0.0313(9) Uani 1 1 d . . . . .
H3A H 0.104525 0.140198 0.652015 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1032(3) 0.2734(2) 0.5731(3) 0.0265(8) Uani 1 1 d . . . . .
H4 H 0.067014 0.254728 0.490992 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1345(2) 0.3690(2) 0.5994(3) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.2571(3) 0.7009(2) 0.5884(3) 0.0249(8) Uani 1 1 d . . . . .
C7 C 0.4109(3) 0.7380(3) 0.6430(4) 0.0454(11) Uani 1 1 d . . . . .
C8 C 0.3985(3) 0.6594(3) 0.7138(3) 0.0311(9) Uani 1 1 d . . . . .
C9 C 0.1126(2) 0.4450(2) 0.5063(3) 0.0230(8) Uani 1 1 d . . . . .
H9 H 0.083108 0.430605 0.420886 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1292(3) 0.5903(2) 0.3427(3) 0.0230(8) Uani 1 1 d . . . . .
C11 C 0.0517(3) 0.5991(2) 0.2370(3) 0.0275(8) Uani 1 1 d . . . . .
H11 H -0.009767 0.616089 0.240869 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0649(3) 0.5825(2) 0.1234(3) 0.0377(10) Uani 1 1 d . . . . .
H12 H 0.011634 0.588240 0.049337 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1531(3) 0.5582(3) 0.1165(3) 0.0383(10) Uani 1 1 d . . . . .
H13 H 0.160762 0.546912 0.038340 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2299(3) 0.5503(3) 0.2224(4) 0.0478(12) Uani 1 1 d . . . . .
H14 H 0.291411 0.533961 0.218025 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2185(3) 0.5661(3) 0.3370(4) 0.0418(10) Uani 1 1 d . . . . .
H15 H 0.271928 0.560268 0.410868 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1518(2) 0.7015(2) 0.5214(3) 0.0241(8) Uani 1 1 d . . . . .
H16A H 0.117662 0.716870 0.580576 0.029 Uiso 1 1 calc R U . . .
H16B H 0.136726 0.753532 0.457953 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5006(4) 0.7763(4) 0.6555(5) 0.0848(19) Uani 1 1 d . . . . .
H17 H 0.508311 0.830154 0.607358 0.102 Uiso 1 1 calc R U . . .
C18 C 0.5782(4) 0.7321(5) 0.7417(6) 0.101(2) Uani 1 1 d . . . . .
H18 H 0.641147 0.755644 0.752765 0.121 Uiso 1 1 calc R U . . .
C19 C 0.5664(3) 0.6536(4) 0.8128(5) 0.0714(16) Uani 1 1 d . . . . .
H19 H 0.621682 0.625005 0.871025 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4775(3) 0.6164(3) 0.8011(4) 0.0438(11) Uani 1 1 d . . . . .
H20 H 0.470044 0.563459 0.850690 0.053 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
Co1 Cl1 2.3128(9) . ?
Co1 Cl2 2.3323(9) . ?
Co1 N1 2.087(3) . ?
Co1 N2 2.062(3) . ?
Co1 N4 2.216(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.362(4) . ?
N2 C6 1.333(4) . ?
N2 C8 1.397(4) . ?
N3 H3 0.87(4) . ?
N3 C6 1.340(4) . ?
N3 C7 1.378(5) . ?
N4 N5 1.371(3) . ?
N4 C9 1.288(4) . ?
N5 C10 1.448(4) . ?
N5 C16 1.470(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 C9 1.449(4) . ?
C6 C16 1.487(5) . ?
C7 C8 1.396(5) . ?
C7 C17 1.385(6) . ?
C8 C20 1.391(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(5) . ?
C10 C15 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(6) . ?
C20 H20 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
Cl1 Co1 Cl2 102.15(3) . . ?
N1 Co1 Cl1 108.43(8) . . ?
N1 Co1 Cl2 95.85(8) . . ?
N1 Co1 N4 75.12(10) . . ?
N2 Co1 Cl1 113.25(8) . . ?
N2 Co1 Cl2 98.05(8) . . ?
N2 Co1 N1 131.77(10) . . ?
N2 Co1 N4 82.15(10) . . ?
N4 Co1 Cl1 89.23(7) . . ?
N4 Co1 Cl2 167.38(7) . . ?
C1 N1 Co1 124.7(2) . . ?
C1 N1 C5 117.9(3) . . ?
C5 N1 Co1 117.2(2) . . ?
C6 N2 Co1 119.3(2) . . ?
C6 N2 C8 106.0(3) . . ?
C8 N2 Co1 134.5(2) . . ?
C6 N3 H3 124(3) . . ?
C6 N3 C7 108.1(3) . . ?
C7 N3 H3 128(3) . . ?
N5 N4 Co1 125.04(19) . . ?
C9 N4 Co1 114.8(2) . . ?
C9 N4 N5 119.7(3) . . ?
N4 N5 C10 118.0(2) . . ?
N4 N5 C16 111.7(2) . . ?
C10 N5 C16 116.7(3) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C9 115.5(3) . . ?
C4 C5 C9 122.8(3) . . ?
N2 C6 N3 111.7(3) . . ?
N2 C6 C16 123.7(3) . . ?
N3 C6 C16 124.6(3) . . ?
N3 C7 C8 105.9(3) . . ?
N3 C7 C17 131.6(4) . . ?
C17 C7 C8 122.4(4) . . ?
C7 C8 N2 108.2(3) . . ?
C20 C8 N2 131.3(3) . . ?
C20 C8 C7 120.4(4) . . ?
N4 C9 C5 116.9(3) . . ?
N4 C9 H9 121.6 . . ?
C5 C9 H9 121.6 . . ?
C11 C10 N5 119.0(3) . . ?
C11 C10 C15 120.8(3) . . ?
C15 C10 N5 120.3(3) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(4) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 119.6(4) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N5 C16 C6 112.8(3) . . ?
N5 C16 H16A 109.0 . . ?
N5 C16 H16B 109.0 . . ?
C6 C16 H16A 109.0 . . ?
C6 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C7 C17 H17 121.8 . . ?
C18 C17 C7 116.4(5) . . ?
C18 C17 H17 121.8 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.1 . . ?
C8 C20 H20 121.3 . . ?
C19 C20 C8 117.3(4) . . ?
C19 C20 H20 121.3 . . ?

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
Co1 N1 C1 C2 173.8(3) . . . . ?
Co1 N1 C5 C4 -174.5(2) . . . . ?
Co1 N1 C5 C9 4.5(4) . . . . ?
Co1 N2 C6 N3 174.2(2) . . . . ?
Co1 N2 C6 C16 -7.3(4) . . . . ?
Co1 N2 C8 C7 -172.4(3) . . . . ?
Co1 N2 C8 C20 7.9(6) . . . . ?
Co1 N4 N5 C10 135.1(2) . . . . ?
Co1 N4 N5 C16 -4.5(3) . . . . ?
Co1 N4 C9 C5 6.7(4) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N1 C5 C9 N4 -7.6(4) . . . . ?
N2 C6 C16 N5 -57.7(4) . . . . ?
N2 C8 C20 C19 178.8(4) . . . . ?
N3 C6 C16 N5 120.6(3) . . . . ?
N3 C7 C8 N2 -1.3(4) . . . . ?
N3 C7 C8 C20 178.4(4) . . . . ?
N3 C7 C17 C18 -177.2(5) . . . . ?
N4 N5 C10 C11 118.8(3) . . . . ?
N4 N5 C10 C15 -61.9(4) . . . . ?
N4 N5 C16 C6 59.0(3) . . . . ?
N5 N4 C9 C5 179.8(3) . . . . ?
N5 C10 C11 C12 179.6(3) . . . . ?
N5 C10 C15 C14 -179.4(3) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
C1 N1 C5 C9 179.0(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C3 C4 C5 C9 -178.6(3) . . . . ?
C4 C5 C9 N4 171.5(3) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 N2 C8 C7 1.1(4) . . . . ?
C6 N2 C8 C20 -178.6(4) . . . . ?
C6 N3 C7 C8 1.0(4) . . . . ?
C6 N3 C7 C17 179.0(5) . . . . ?
C7 N3 C6 N2 -0.4(4) . . . . ?
C7 N3 C6 C16 -178.8(3) . . . . ?
C7 C8 C20 C19 -0.8(6) . . . . ?
C7 C17 C18 C19 -0.5(10) . . . . ?
C8 N2 C6 N3 -0.4(4) . . . . ?
C8 N2 C6 C16 178.0(3) . . . . ?
C8 C7 C17 C18 0.5(9) . . . . ?
C9 N4 N5 C10 -37.3(4) . . . . ?
C9 N4 N5 C16 -176.8(3) . . . . ?
C10 N5 C16 C6 -81.1(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C10 C15 C14 -0.1(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C10 -0.3(6) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C16 N5 C10 C11 -103.7(4) . . . . ?
C16 N5 C10 C15 75.7(4) . . . . ?
C17 C7 C8 N2 -179.5(5) . . . . ?
C17 C7 C8 C20 0.2(7) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C19 C20 C8 0.8(8) . . . . ?

_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 1.000 153.8 50.7 ?
2 0.500 0.500 0.500 153.8 50.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
