# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_kg_sr_01_0088_0m
_database_code_depnum_ccdc_archive 'CCDC 2235098'
loop_
_audit_author_name
_audit_author_address
'Udai p. singh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2023-03-29 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Cl4 Co2 N6 O2'
_chemical_formula_sum            'C26 H28 Cl4 Co2 N6 O2'
_chemical_formula_weight         716.20
_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'
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'
H H 0.0000 0.0000 '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'

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

_cell_length_a                   9.1270(3)
_cell_length_b                   9.5751(3)
_cell_length_c                   9.8287(3)
_cell_angle_alpha                65.8370(10)
_cell_angle_beta                 70.6870(10)
_cell_angle_gamma                89.6210(10)
_cell_volume                     731.27(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0413 after correction.
The Ratio of minimum to maximum transmission is 0.9240.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364.0
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36244
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4151
_reflns_number_total             4500
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.064
_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)+(0.0377P)²+0.2527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 O1A-H1A
 0.87 with sigma of 0.01
 Co1A-H1A
 2.643898 with sigma of 0.02
 C13-H1A
 1.906145 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C11(H11), C3(H3), C5(H5), C4(H4), C12(H12), C8(H8), C10(H10),
 C9(H9)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co1A Co 0.67802(2) 0.34374(2) 0.80959(2) 0.01217(5) Uani 1 1 d D . . . .
Cl1A Cl 0.82737(3) 0.14834(3) 0.84772(3) 0.01573(6) Uani 1 1 d . . . . .
Cl2A Cl 0.72125(3) 0.58640(3) 0.79728(3) 0.01802(6) Uani 1 1 d . . . . .
O1A O 0.53866(11) 0.26083(10) 1.05072(11) 0.02118(18) Uani 1 1 d D . . . .
H1A H 0.480(2) 0.3185(15) 1.0861(17) 0.032 Uiso 1 1 d D U . . .
N2 N 0.80563(11) 0.42030(11) 0.55205(11) 0.01212(16) Uani 1 1 d . . . . .
N1 N 0.51089(11) 0.30581(11) 0.72742(12) 0.01477(18) Uani 1 1 d . . . . .
N3 N 0.71901(11) 0.36791(11) 0.48616(12) 0.01418(17) Uani 1 1 d . . . . .
C1 C 0.95309(12) 0.47192(13) 0.46745(13) 0.01254(19) Uani 1 1 d . . . . .
H1 H 0.998340 0.472767 0.365022 0.015 Uiso 1 1 calc R U . . .
C7 C 0.79491(13) 0.30429(13) 0.37471(14) 0.01419(19) Uani 1 1 d . . . . .
C2 C 0.55963(12) 0.31725(12) 0.57879(14) 0.01401(19) Uani 1 1 d . . . . .
C6 C 0.35546(13) 0.26073(14) 0.81773(15) 0.0187(2) Uani 1 1 d . . . . .
H6 H 0.320245 0.251734 0.923786 0.022 Uiso 1 1 calc R U . . .
C11 C 0.92124(15) 0.09770(15) 0.33159(16) 0.0204(2) Uani 1 1 d . . . . .
H11 H 0.960289 0.002654 0.370506 0.024 Uiso 1 1 calc R U . . .
C3 C 0.45691(14) 0.28471(14) 0.51264(16) 0.0189(2) Uani 1 1 d . . . . .
H3 H 0.494654 0.292696 0.406933 0.023 Uiso 1 1 calc R U . . .
C5 C 0.24682(14) 0.22752(15) 0.76116(17) 0.0222(2) Uani 1 1 d . . . . .
H5 H 0.138797 0.196404 0.826718 0.027 Uiso 1 1 calc R U . . .
C4 C 0.29937(14) 0.24074(14) 0.60598(17) 0.0213(2) Uani 1 1 d . . . . .
H4 H 0.226712 0.219479 0.564036 0.026 Uiso 1 1 calc R U . . .
C12 C 0.84872(14) 0.16324(14) 0.43470(14) 0.0170(2) Uani 1 1 d . . . . .
H12 H 0.835976 0.112670 0.544497 0.020 Uiso 1 1 calc R U . . .
C8 C 0.81264(15) 0.38004(14) 0.21500(15) 0.0192(2) Uani 1 1 d . . . . .
H8 H 0.777579 0.477223 0.175089 0.023 Uiso 1 1 calc R U . . .
C10 C 0.93686(16) 0.17059(16) 0.17191(16) 0.0222(2) Uani 1 1 d . . . . .
H10 H 0.984530 0.124281 0.102331 0.027 Uiso 1 1 calc R U . . .
C9 C 0.88283(17) 0.31121(16) 0.11379(15) 0.0228(2) Uani 1 1 d . . . . .
H9 H 0.893779 0.360756 0.004427 0.027 Uiso 1 1 calc R U . . .
C13 C 0.49775(17) 0.10541(15) 1.17350(16) 0.0246(3) Uani 1 1 d D . . . .
H13A H 0.588622 0.050657 1.158890 0.037 Uiso 1 1 calc R U . . .
H13B H 0.410494 0.052096 1.167397 0.037 Uiso 1 1 calc R U . . .
H13C H 0.466137 0.107072 1.278246 0.037 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
Co1A Cl1A 2.2868(3) . ?
Co1A Cl2A 2.3063(3) . ?
Co1A O1A 2.0842(9) . ?
Co1A N2 2.2008(10) . ?
Co1A N1 2.0428(10) . ?
O1A H1A 0.862(8) . ?
O1A C13 1.4316(15) . ?
N2 N3 1.3806(13) . ?
N2 C1 1.2959(13) . ?
N1 C2 1.3356(15) . ?
N1 C6 1.3595(14) . ?
N3 C7 1.4456(14) . ?
N3 C2 1.3972(14) . ?
C1 C1 1.443(2) 2_766 ?
C1 H1 0.9500 . ?
C7 C12 1.3941(16) . ?
C7 C8 1.3848(16) . ?
C2 C3 1.4042(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.3810(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3894(17) . ?
C11 C10 1.3882(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.3804(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(2) . ?
C4 H4 0.9500 . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3942(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.3893(19) . ?
C9 H9 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Cl1A Co1A Cl2A 130.070(12) . . ?
O1A Co1A Cl1A 94.55(3) . . ?
O1A Co1A Cl2A 90.02(3) . . ?
O1A Co1A N2 174.18(4) . . ?
N2 Co1A Cl1A 86.42(3) . . ?
N2 Co1A Cl2A 93.75(3) . . ?
N1 Co1A Cl1A 111.04(3) . . ?
N1 Co1A Cl2A 117.38(3) . . ?
N1 Co1A O1A 98.38(4) . . ?
N1 Co1A N2 75.95(4) . . ?
Co1A O1A H1A 120.9(10) . . ?
C13 O1A Co1A 129.42(8) . . ?
C13 O1A H1A 108.6(10) . . ?
N3 N2 Co1A 110.84(7) . . ?
C1 N2 Co1A 130.08(7) . . ?
C1 N2 N3 116.98(9) . . ?
C2 N1 Co1A 117.47(7) . . ?
C2 N1 C6 118.39(10) . . ?
C6 N1 Co1A 124.01(9) . . ?
N2 N3 C7 119.83(9) . . ?
N2 N3 C2 115.36(9) . . ?
C2 N3 C7 119.02(9) . . ?
N2 C1 C1 118.41(12) . 2_766 ?
N2 C1 H1 120.8 . . ?
C1 C1 H1 120.8 2_766 . ?
C12 C7 N3 117.31(10) . . ?
C8 C7 N3 121.31(10) . . ?
C8 C7 C12 121.38(11) . . ?
N1 C2 N3 117.62(10) . . ?
N1 C2 C3 122.64(10) . . ?
N3 C2 C3 119.72(11) . . ?
N1 C6 H6 118.8 . . ?
N1 C6 C5 122.50(12) . . ?
C5 C6 H6 118.8 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.25(12) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.93(12) . . ?
C4 C3 H3 121.0 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.38(11) . . ?
C4 C5 H5 120.8 . . ?
C3 C4 C5 120.15(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.04(11) . . ?
C11 C12 H12 120.5 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.86(11) . . ?
C9 C8 H8 120.6 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.05(11) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.39(12) . . ?
C10 C9 H9 119.8 . . ?
O1A C13 H13A 109.5 . . ?
O1A C13 H13B 109.5 . . ?
O1A C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1A N2 N3 C7 -136.44(8) . . . . ?
Co1A N2 N3 C2 16.51(11) . . . . ?
Co1A N2 C1 C1 -18.37(19) . . . 2_766 ?
Co1A N1 C2 N3 -5.70(13) . . . . ?
Co1A N1 C2 C3 176.09(9) . . . . ?
Co1A N1 C6 C5 -176.19(9) . . . . ?
N2 N3 C7 C12 68.29(14) . . . . ?
N2 N3 C7 C8 -112.06(12) . . . . ?
N2 N3 C2 N1 -8.18(14) . . . . ?
N2 N3 C2 C3 170.08(10) . . . . ?
N1 C2 C3 C4 0.65(18) . . . . ?
N1 C6 C5 C4 0.10(19) . . . . ?
N3 N2 C1 C1 179.79(12) . . . 2_766 ?
N3 C7 C12 C11 179.51(10) . . . . ?
N3 C7 C8 C9 -178.22(11) . . . . ?
N3 C2 C3 C4 -177.52(11) . . . . ?
C1 N2 N3 C7 28.78(15) . . . . ?
C1 N2 N3 C2 -178.26(10) . . . . ?
C7 N3 C2 N1 145.01(11) . . . . ?
C7 N3 C2 C3 -36.73(15) . . . . ?
C7 C8 C9 C10 -1.33(19) . . . . ?
C2 N1 C6 C5 -0.42(17) . . . . ?
C2 N3 C7 C12 -83.69(13) . . . . ?
C2 N3 C7 C8 95.96(13) . . . . ?
C2 C3 C4 C5 -0.95(18) . . . . ?
C6 N1 C2 N3 178.24(10) . . . . ?
C6 N1 C2 C3 0.03(17) . . . . ?
C6 C5 C4 C3 0.60(19) . . . . ?
C11 C10 C9 C8 0.0(2) . . . . ?
C12 C7 C8 C9 1.42(18) . . . . ?
C12 C11 C10 C9 1.33(19) . . . . ?
C8 C7 C12 C11 -0.14(17) . . . . ?
C10 C11 C12 C7 -1.24(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
