# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2262028'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh'
;Indian Institute of Technology Bhubaneswar
India
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-08-30 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            'C21 H25 Cl2 Co N5 O4'
_chemical_formula_weight         541.29

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   7.7622(15)
_cell_length_b                   18.351(4)
_cell_length_c                   18.175(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.469(6)
_cell_angle_gamma                90
_cell_volume                     2545.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    28844
_cell_measurement_theta_min      2.220
_cell_measurement_theta_max      28.310

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light Pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   0.995
_exptl_transmission_factor_max   0.999
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28844
_diffrn_reflns_av_unetI/netI     0.1658
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         28.310
_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             6308
_reflns_number_gt                2884
_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.
 
 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.
;

_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)+(0.1920P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6308
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.3250
_refine_ls_wR_factor_gt          0.2450
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.008

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 0.44503(12) 0.27397(5) 0.32506(5) 0.0416(3) Uani 1 1 d D . . . .
Cl2 Cl 0.6601(2) 0.10906(8) 0.04722(9) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.6414(6) 0.1893(3) 0.3205(3) 0.0473(12) Uani 1 1 d D . . . .
O1 O 0.5861(6) 0.3224(3) 0.2412(3) 0.0534(13) Uani 1 1 d D . . . .
O3 O 0.6728(6) 0.3243(2) 0.4035(2) 0.0412(10) Uani 1 1 d . . . . .
N5 N 0.7919(7) 0.4327(3) 0.4417(3) 0.0421(13) Uani 1 1 d . . . . .
H5A H 0.891521 0.412779 0.458676 0.050 Uiso 1 1 calc R U . . .
H5B H 0.779195 0.479004 0.445426 0.050 Uiso 1 1 calc R U . . .
N1 N 0.4149(9) 0.1986(3) 0.4077(3) 0.0515(15) Uani 1 1 d . . . . .
N2 N 0.1480(8) 0.2688(3) 0.3316(4) 0.0549(17) Uani 1 1 d . . . . .
N4 N 0.3093(7) 0.2425(3) 0.2180(3) 0.0457(14) Uani 1 1 d . . . . .
N3 N 0.3641(8) 0.3791(3) 0.3522(3) 0.0479(15) Uani 1 1 d . . . . .
C6 C 0.4854(8) 0.4263(3) 0.3850(3) 0.0390(15) Uani 1 1 d . . . . .
C16 C 0.2699(12) 0.2006(5) 0.4406(4) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.253(2) 0.1533(5) 0.4987(7) 0.109(5) Uani 1 1 d . . . . .
H17 H 0.152277 0.154024 0.519837 0.131 Uiso 1 1 calc R U . . .
C18 C 0.382(2) 0.1075(6) 0.5234(7) 0.118(5) Uani 1 1 d . . . . .
H18 H 0.373100 0.077498 0.563843 0.141 Uiso 1 1 calc R U . . .
C19 C 0.5344(16) 0.1028(5) 0.4894(5) 0.090(3) Uani 1 1 d . . . . .
H19 H 0.624149 0.069776 0.505657 0.108 Uiso 1 1 calc R U . . .
C20 C 0.5397(12) 0.1509(4) 0.4306(4) 0.057(2) Uani 1 1 d . . . . .
C21 C 0.6884(11) 0.1480(4) 0.3878(4) 0.0567(19) Uani 1 1 d D . . . .
H21A H 0.793585 0.168131 0.418003 0.068 Uiso 1 1 calc R U . . .
H21B H 0.711783 0.097899 0.375907 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1357(12) 0.2562(5) 0.4076(5) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.019290 0.238746 0.410763 0.086 Uiso 1 1 calc R U . . .
H15B H 0.155676 0.301343 0.435608 0.086 Uiso 1 1 calc R U . . .
C8 C 0.0741(11) 0.2107(5) 0.2804(5) 0.070(3) Uani 1 1 d . . . . .
H8A H -0.052451 0.215256 0.269467 0.084 Uiso 1 1 calc R U . . .
H8B H 0.102983 0.163788 0.303943 0.084 Uiso 1 1 calc R U . . .
C9 C 0.1439(10) 0.2147(4) 0.2097(5) 0.0533(19) Uani 1 1 d . . . . .
C13 C 0.3786(10) 0.2536(4) 0.1574(4) 0.0495(17) Uani 1 1 d . . . . .
C14 C 0.5535(10) 0.2875(4) 0.1701(4) 0.054(2) Uani 1 1 d D . . . .
H14A H 0.641870 0.250473 0.168194 0.065 Uiso 1 1 calc R U . . .
H14B H 0.560004 0.322904 0.131106 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2904(12) 0.2342(4) 0.0852(4) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.344657 0.239890 0.044001 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1234(13) 0.2069(5) 0.0767(5) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.061408 0.194807 0.029592 0.085 Uiso 1 1 calc R U . . .
C10 C 0.0484(10) 0.1975(4) 0.1407(5) 0.061(2) Uani 1 1 d . . . . .
H10 H -0.065251 0.179865 0.136367 0.073 Uiso 1 1 calc R U . . .
C1 C 0.0699(10) 0.3405(4) 0.3052(5) 0.066(2) Uani 1 1 d . . . . .
H1A H -0.040997 0.347194 0.321740 0.079 Uiso 1 1 calc R U . . .
H1B H 0.048765 0.342408 0.250928 0.079 Uiso 1 1 calc R U . . .
C2 C 0.1952(9) 0.3992(4) 0.3367(4) 0.0526(19) Uani 1 1 d . . . . .
C5 C 0.4428(9) 0.4973(4) 0.3990(4) 0.0481(17) Uani 1 1 d . . . . .
H5 H 0.528528 0.529761 0.421523 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2688(10) 0.5196(4) 0.3788(4) 0.0526(18) Uani 1 1 d . . . . .
H4 H 0.236718 0.567703 0.385234 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1469(10) 0.4688(4) 0.3493(5) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.029341 0.481981 0.337568 0.071 Uiso 1 1 calc R U . . .
C7 C 0.6575(9) 0.3918(3) 0.4096(3) 0.0381(14) Uani 1 1 d . . . . .
Cl1 Cl 0.7492(5) 0.45728(14) 0.20107(17) 0.1112(11) Uani 1 1 d . . . . .
O10 O 0.6867(13) 0.0988(4) 0.2163(4) 0.121(3) Uani 1 1 d G . . . .
H10A H 0.596376 0.076479 0.224688 0.182 Uiso 1 1 d G U . . .
H10B H 0.656104 0.116292 0.172534 0.182 Uiso 1 1 d G U . . .
H1 H 0.643(14) 0.361(3) 0.237(3) 0.182 Uiso 1 1 d D U . . .
H2 H 0.671(10) 0.163(3) 0.2856(11) 0.182 Uiso 1 1 d D 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 N1 2.087(6) . ?
Co1 N3 2.115(6) . ?
Co1 N4 2.118(6) . ?
Co1 O2 2.189(5) . ?
Co1 O1 2.217(4) . ?
Co1 O3 2.258(4) . ?
Co1 N2 2.332(6) . ?
O2 C21 1.428(8) . ?
O2 H2 0.860(10) . ?
O1 C14 1.424(8) . ?
O1 H1 0.852(9) . ?
O3 C7 1.251(7) . ?
N5 C7 1.330(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N1 C20 1.316(10) . ?
N1 C16 1.368(9) . ?
N2 C15 1.421(11) . ?
N2 C8 1.461(9) . ?
N2 C1 1.492(10) . ?
N4 C13 1.326(9) . ?
N4 C9 1.364(9) . ?
N3 C6 1.338(8) . ?
N3 C2 1.341(9) . ?
C6 C5 1.380(9) . ?
C6 C7 1.473(9) . ?
C16 C17 1.391(12) . ?
C16 C15 1.503(14) . ?
C17 C18 1.321(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.436(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.505(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 C9 1.484(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.373(11) . ?
C13 C12 1.410(10) . ?
C13 C14 1.473(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 C11 1.372(12) . ?
C12 H12 0.9300 . ?
C11 C10 1.402(12) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C1 C2 1.494(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.363(10) . ?
C5 C4 1.395(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?

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 Co1 N3 111.1(2) . . ?
N1 Co1 N4 112.2(2) . . ?
N3 Co1 N4 110.1(2) . . ?
N1 Co1 O2 74.1(2) . . ?
N3 Co1 O2 153.5(2) . . ?
N4 Co1 O2 90.3(2) . . ?
N1 Co1 O1 153.4(2) . . ?
N3 Co1 O1 90.0(2) . . ?
N4 Co1 O1 72.7(2) . . ?
O2 Co1 O1 79.87(18) . . ?
N1 Co1 O3 89.6(2) . . ?
N3 Co1 O3 73.21(19) . . ?
N4 Co1 O3 153.4(2) . . ?
O2 Co1 O3 80.99(17) . . ?
O1 Co1 O3 80.92(16) . . ?
N1 Co1 N2 72.2(3) . . ?
N3 Co1 N2 71.8(2) . . ?
N4 Co1 N2 72.8(2) . . ?
O2 Co1 N2 132.4(2) . . ?
O1 Co1 N2 131.9(2) . . ?
O3 Co1 N2 130.74(18) . . ?
C21 O2 Co1 114.5(4) . . ?
C21 O2 H2 105.9(19) . . ?
Co1 O2 H2 135(2) . . ?
C14 O1 Co1 114.5(4) . . ?
C14 O1 H1 108.3(18) . . ?
Co1 O1 H1 136(2) . . ?
C7 O3 Co1 112.6(4) . . ?
C7 N5 H5A 120.0 . . ?
C7 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C20 N1 C16 119.8(7) . . ?
C20 N1 Co1 119.8(5) . . ?
C16 N1 Co1 120.4(6) . . ?
C15 N2 C8 114.4(6) . . ?
C15 N2 C1 111.2(6) . . ?
C8 N2 C1 110.4(7) . . ?
C15 N2 Co1 107.3(5) . . ?
C8 N2 Co1 105.9(4) . . ?
C1 N2 Co1 107.1(4) . . ?
C13 N4 C9 118.8(6) . . ?
C13 N4 Co1 120.8(5) . . ?
C9 N4 Co1 120.3(5) . . ?
C6 N3 C2 119.8(6) . . ?
C6 N3 Co1 118.7(5) . . ?
C2 N3 Co1 121.5(4) . . ?
N3 C6 C5 121.4(6) . . ?
N3 C6 C7 112.5(6) . . ?
C5 C6 C7 125.8(6) . . ?
N1 C16 C17 121.0(10) . . ?
N1 C16 C15 114.2(7) . . ?
C17 C16 C15 124.8(9) . . ?
C18 C17 C16 118.9(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.7(10) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 115.7(11) . . ?
C18 C19 H19 122.2 . . ?
C20 C19 H19 122.1 . . ?
N1 C20 C19 122.8(8) . . ?
N1 C20 C21 116.7(6) . . ?
C19 C20 C21 120.5(9) . . ?
O2 C21 C20 108.9(6) . . ?
O2 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
O2 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N2 C15 C16 109.5(6) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N2 C8 C9 110.7(6) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N4 C9 C10 121.8(7) . . ?
N4 C9 C8 114.0(6) . . ?
C10 C9 C8 124.0(7) . . ?
N4 C13 C12 122.1(7) . . ?
N4 C13 C14 115.9(6) . . ?
C12 C13 C14 122.0(7) . . ?
O1 C14 C13 109.8(6) . . ?
O1 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O1 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C11 C12 C13 119.1(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.4 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.8 . . ?
C9 C10 C11 119.6(8) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N2 C1 C2 108.3(7) . . ?
N2 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N3 C2 C3 120.8(6) . . ?
N3 C2 C1 115.2(6) . . ?
C3 C2 C1 124.1(7) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C3 C4 C5 118.2(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O3 C7 N5 121.2(6) . . ?
O3 C7 C6 119.6(5) . . ?
N5 C7 C6 119.1(5) . . ?
H10A O10 H10B 104.5 . . ?

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
C2 N3 C6 C5 -4.2(10) . . . . ?
Co1 N3 C6 C5 175.1(5) . . . . ?
C2 N3 C6 C7 170.1(6) . . . . ?
Co1 N3 C6 C7 -10.6(7) . . . . ?
C20 N1 C16 C17 0.7(11) . . . . ?
Co1 N1 C16 C17 -176.3(7) . . . . ?
C20 N1 C16 C15 -178.4(6) . . . . ?
Co1 N1 C16 C15 4.6(9) . . . . ?
N1 C16 C17 C18 1.9(16) . . . . ?
C15 C16 C17 C18 -179.1(11) . . . . ?
C16 C17 C18 C19 -3.1(19) . . . . ?
C17 C18 C19 C20 1.7(17) . . . . ?
C16 N1 C20 C19 -2.2(11) . . . . ?
Co1 N1 C20 C19 174.9(6) . . . . ?
C16 N1 C20 C21 175.4(6) . . . . ?
Co1 N1 C20 C21 -7.6(8) . . . . ?
C18 C19 C20 N1 1.0(13) . . . . ?
C18 C19 C20 C21 -176.5(8) . . . . ?
Co1 O2 C21 C20 24.5(7) . . . . ?
N1 C20 C21 O2 -11.8(9) . . . . ?
C19 C20 C21 O2 165.8(7) . . . . ?
C8 N2 C15 C16 75.4(9) . . . . ?
C1 N2 C15 C16 -158.6(6) . . . . ?
Co1 N2 C15 C16 -41.8(7) . . . . ?
N1 C16 C15 N2 27.4(9) . . . . ?
C17 C16 C15 N2 -151.7(8) . . . . ?
C15 N2 C8 C9 -160.5(7) . . . . ?
C1 N2 C8 C9 73.1(8) . . . . ?
Co1 N2 C8 C9 -42.5(9) . . . . ?
C13 N4 C9 C10 0.5(10) . . . . ?
Co1 N4 C9 C10 176.3(5) . . . . ?
C13 N4 C9 C8 -174.8(7) . . . . ?
Co1 N4 C9 C8 1.0(9) . . . . ?
N2 C8 C9 N4 30.1(10) . . . . ?
N2 C8 C9 C10 -145.1(8) . . . . ?
C9 N4 C13 C12 -3.3(10) . . . . ?
Co1 N4 C13 C12 -179.1(5) . . . . ?
C9 N4 C13 C14 176.8(6) . . . . ?
Co1 N4 C13 C14 1.0(9) . . . . ?
Co1 O1 C14 C13 27.6(7) . . . . ?
N4 C13 C14 O1 -19.0(9) . . . . ?
C12 C13 C14 O1 161.0(6) . . . . ?
N4 C13 C12 C11 3.9(11) . . . . ?
C14 C13 C12 C11 -176.2(7) . . . . ?
C13 C12 C11 C10 -1.6(11) . . . . ?
N4 C9 C10 C11 1.7(11) . . . . ?
C8 C9 C10 C11 176.5(8) . . . . ?
C12 C11 C10 C9 -1.1(11) . . . . ?
C15 N2 C1 C2 75.9(8) . . . . ?
C8 N2 C1 C2 -156.0(6) . . . . ?
Co1 N2 C1 C2 -41.1(7) . . . . ?
C6 N3 C2 C3 4.4(11) . . . . ?
Co1 N3 C2 C3 -174.9(6) . . . . ?
C6 N3 C2 C1 -175.9(7) . . . . ?
Co1 N3 C2 C1 4.8(9) . . . . ?
N2 C1 C2 N3 26.5(9) . . . . ?
N2 C1 C2 C3 -153.8(8) . . . . ?
N3 C6 C5 C4 0.4(10) . . . . ?
C7 C6 C5 C4 -173.1(6) . . . . ?
C6 C5 C4 C3 3.2(11) . . . . ?
N3 C2 C3 C4 -0.8(12) . . . . ?
C1 C2 C3 C4 179.6(8) . . . . ?
C5 C4 C3 C2 -3.0(12) . . . . ?
Co1 O3 C7 N5 -167.2(5) . . . . ?
Co1 O3 C7 C6 16.4(7) . . . . ?
N3 C6 C7 O3 -5.0(8) . . . . ?
C5 C6 C7 O3 169.0(6) . . . . ?
N3 C6 C7 N5 178.6(6) . . . . ?
C5 C6 C7 N5 -7.5(10) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.109


####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2262029'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh'
;Indian Institute of Technology Bhubaneswar
India
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-08-30 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            'C21 H27 Cl2 N5 Ni O5'
_chemical_formula_weight         559.08

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'
Ni Ni 0.3393 1.1124 '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'

_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                   8.797(5)
_cell_length_b                   11.225(6)
_cell_length_c                   12.699(7)
_cell_angle_alpha                81.911(14)
_cell_angle_beta                 78.699(14)
_cell_angle_gamma                89.854(14)
_cell_volume                     1217.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16894
_cell_measurement_theta_min      2.286
_cell_measurement_theta_max      28.762

_exptl_crystal_description       Square
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   0.966
_exptl_transmission_factor_max   0.997
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.059
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16894
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6111
_reflns_number_gt                3081
_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)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6111
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.3140
_refine_ls_wR_factor_gt          0.2458
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Ni1 Ni 0.57971(9) 0.34529(7) 0.24612(6) 0.0432(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5044(2) 0.52425(15) 0.15573(14) 0.0551(5) Uani 1 1 d . . . . .
O3 O 0.5435(5) 0.4042(4) 0.4039(3) 0.0468(10) Uani 1 1 d . . . . .
N1 N 0.8247(6) 0.3965(5) 0.1850(4) 0.0429(12) Uani 1 1 d . . . . .
N4 N 0.6359(6) 0.2000(5) 0.3453(4) 0.0443(12) Uani 1 1 d . . . . .
N2 N 0.6392(6) 0.2252(5) 0.1315(4) 0.0480(13) Uani 1 1 d . . . . .
N3 N 0.3479(6) 0.2562(5) 0.2537(4) 0.0485(13) Uani 1 1 d . . . . .
O1 O 0.9552(8) 0.6230(6) 0.3295(5) 0.091(2) Uani 1 1 d . . . . .
H1 H 0.976713 0.672510 0.274536 0.136 Uiso 1 1 calc R U . . .
C21 C 0.5750(8) 0.3302(6) 0.4795(5) 0.0491(16) Uani 1 1 d . . . . .
C13 C 0.2130(8) 0.2512(6) 0.3275(5) 0.0486(15) Uani 1 1 d . . . . .
C9 C 0.3576(8) 0.1894(6) 0.1732(5) 0.0494(16) Uani 1 1 d . . . . .
C16 C 0.6790(8) 0.1023(6) 0.3044(5) 0.0475(15) Uani 1 1 d . . . . .
N5 N 0.5676(9) 0.3534(6) 0.5759(5) 0.076(2) Uani 1 1 d . . . . .
H5A H 0.539739 0.423191 0.591894 0.091 Uiso 1 1 calc R U . . .
H5B H 0.590587 0.299213 0.624913 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9235(8) 0.4650(6) 0.2212(5) 0.0472(15) Uani 1 1 d . . . . .
C6 C 0.8852(8) 0.3427(6) 0.0984(5) 0.0485(16) Uani 1 1 d . . . . .
C20 C 0.6283(8) 0.2093(6) 0.4515(5) 0.0501(16) Uani 1 1 d . . . . .
C3 C 1.0809(8) 0.4793(7) 0.1740(5) 0.0517(16) Uani 1 1 d . . . . .
H3 H 1.144629 0.529048 0.200363 0.062 Uiso 1 1 calc R U . . .
C5 C 1.0402(8) 0.3509(6) 0.0492(5) 0.0505(16) Uani 1 1 d . . . . .
H5 H 1.076665 0.310982 -0.009791 0.061 Uiso 1 1 calc R U . . .
C4 C 1.1407(8) 0.4200(6) 0.0893(6) 0.0556(18) Uani 1 1 d . . . . .
H4 H 1.246028 0.425589 0.059013 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5008(8) 0.2125(6) 0.0839(6) 0.0550(17) Uani 1 1 d . . . . .
H8A H 0.513612 0.146220 0.041771 0.066 Uiso 1 1 calc R U . . .
H8B H 0.488644 0.285482 0.035672 0.066 Uiso 1 1 calc R U . . .
C12 C 0.0903(9) 0.1748(7) 0.3250(6) 0.0611(19) Uani 1 1 d . . . . .
H12 H -0.002101 0.173988 0.375401 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6814(9) 0.1062(6) 0.1844(6) 0.0587(18) Uani 1 1 d . . . . .
H15A H 0.784363 0.086863 0.148474 0.070 Uiso 1 1 calc R U . . .
H15B H 0.609532 0.045094 0.174858 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7705(8) 0.2835(6) 0.0481(5) 0.0548(17) Uani 1 1 d . . . . .
H7A H 0.730520 0.343252 -0.001775 0.066 Uiso 1 1 calc R U . . .
H7B H 0.822221 0.223351 0.006902 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2411(9) 0.1093(7) 0.1677(7) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.252460 0.062609 0.111866 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6677(10) 0.1125(7) 0.5212(6) 0.067(2) Uani 1 1 d . . . . .
H19 H 0.663424 0.117008 0.594257 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7183(9) 0.0019(6) 0.3699(6) 0.0602(19) Uani 1 1 d . . . . .
H17 H 0.747084 -0.068598 0.341340 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7138(11) 0.0086(7) 0.4769(7) 0.074(2) Uani 1 1 d . . . . .
H18 H 0.742104 -0.057523 0.521076 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1081(10) 0.1002(7) 0.2463(8) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.030660 0.043979 0.246413 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1956(9) 0.3327(8) 0.4147(6) 0.067(2) Uani 1 1 d . . . . .
H14A H 0.261596 0.305736 0.465756 0.080 Uiso 1 1 calc R U . . .
H14B H 0.227478 0.414343 0.381848 0.080 Uiso 1 1 calc R U . . .
C1 C 0.8537(9) 0.5339(7) 0.3131(6) 0.0623(19) Uani 1 1 d . . . . .
H1A H 0.759819 0.571473 0.297250 0.075 Uiso 1 1 calc R U . . .
H1B H 0.825311 0.477591 0.379490 0.075 Uiso 1 1 calc R U . . .
O2 O 0.0408(8) 0.3302(11) 0.4692(6) 0.133(3) Uani 1 1 d . . . . .
H2 H 0.037299 0.321870 0.534841 0.199 Uiso 1 1 calc R U . . .
Cl2 Cl 0.9415(6) 0.8420(3) 0.1667(3) 0.1670(19) Uani 1 1 d . . . . .
O11 O 0.4025(19) 0.2083(10) 0.8350(12) 0.280(10) Uani 1 1 d G . . . .
H11A H 0.366281 0.218630 0.900077 0.420 Uiso 1 1 d G U . . .
H11B H 0.328466 0.204271 0.801426 0.420 Uiso 1 1 d G U . . .
O12 O 0.672(2) 0.1922(16) 0.7580(11) 0.360(13) Uani 1 1 d G . . . .
H12A H 0.598133 0.184521 0.812885 0.539 Uiso 1 1 d G U . . .
H12B H 0.732136 0.245833 0.770040 0.539 Uiso 1 1 d G 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
Ni1 N4 2.037(5) . ?
Ni1 N2 2.111(5) . ?
Ni1 O3 2.162(4) . ?
Ni1 N1 2.192(5) . ?
Ni1 N3 2.253(6) . ?
Ni1 Cl1 2.3312(19) . ?
O3 C21 1.252(7) . ?
N1 C6 1.347(8) . ?
N1 C2 1.347(8) . ?
N4 C16 1.303(8) . ?
N4 C20 1.357(8) . ?
N2 C8 1.478(8) . ?
N2 C7 1.488(8) . ?
N2 C15 1.488(8) . ?
N3 C9 1.340(9) . ?
N3 C13 1.356(8) . ?
O1 C1 1.406(9) . ?
O1 H1 0.8200 . ?
C21 N5 1.277(9) . ?
C21 C20 1.501(9) . ?
C13 C12 1.389(10) . ?
C13 C14 1.517(10) . ?
C9 C10 1.383(10) . ?
C9 C8 1.517(9) . ?
C16 C17 1.388(9) . ?
C16 C15 1.515(9) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C2 C3 1.397(9) . ?
C2 C1 1.519(10) . ?
C6 C5 1.382(9) . ?
C6 C7 1.498(9) . ?
C20 C19 1.390(9) . ?
C3 C4 1.362(10) . ?
C3 H3 0.9300 . ?
C5 C4 1.390(10) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 C11 1.377(11) . ?
C12 H12 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 C11 1.375(11) . ?
C10 H10 0.9300 . ?
C19 C18 1.390(11) . ?
C19 H19 0.9300 . ?
C17 C18 1.365(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C14 O2 1.400(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
O2 H2 0.8200 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N2 80.6(2) . . ?
N4 Ni1 O3 76.06(19) . . ?
N2 Ni1 O3 156.6(2) . . ?
N4 Ni1 N1 91.55(19) . . ?
N2 Ni1 N1 79.9(2) . . ?
O3 Ni1 N1 100.61(18) . . ?
N4 Ni1 N3 89.26(19) . . ?
N2 Ni1 N3 78.8(2) . . ?
O3 Ni1 N3 100.65(19) . . ?
N1 Ni1 N3 158.3(2) . . ?
N4 Ni1 Cl1 171.62(16) . . ?
N2 Ni1 Cl1 107.76(16) . . ?
O3 Ni1 Cl1 95.60(13) . . ?
N1 Ni1 Cl1 90.77(14) . . ?
N3 Ni1 Cl1 91.56(14) . . ?
C21 O3 Ni1 116.1(4) . . ?
C6 N1 C2 116.3(5) . . ?
C6 N1 Ni1 111.5(4) . . ?
C2 N1 Ni1 132.1(4) . . ?
C16 N4 C20 122.5(5) . . ?
C16 N4 Ni1 119.1(4) . . ?
C20 N4 Ni1 118.5(4) . . ?
C8 N2 C7 110.7(5) . . ?
C8 N2 C15 110.4(5) . . ?
C7 N2 C15 111.9(5) . . ?
C8 N2 Ni1 106.2(4) . . ?
C7 N2 Ni1 106.5(4) . . ?
C15 N2 Ni1 111.0(4) . . ?
C9 N3 C13 118.0(6) . . ?
C9 N3 Ni1 109.9(4) . . ?
C13 N3 Ni1 131.9(5) . . ?
C1 O1 H1 109.5 . . ?
O3 C21 N5 123.7(7) . . ?
O3 C21 C20 116.6(6) . . ?
N5 C21 C20 119.7(6) . . ?
N3 C13 C12 122.0(7) . . ?
N3 C13 C14 118.8(6) . . ?
C12 C13 C14 119.2(7) . . ?
N3 C9 C10 122.7(7) . . ?
N3 C9 C8 115.7(6) . . ?
C10 C9 C8 121.5(6) . . ?
N4 C16 C17 120.4(6) . . ?
N4 C16 C15 116.0(5) . . ?
C17 C16 C15 123.5(6) . . ?
C21 N5 H5A 120.0 . . ?
C21 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N1 C2 C3 122.9(6) . . ?
N1 C2 C1 116.6(6) . . ?
C3 C2 C1 120.4(6) . . ?
N1 C6 C5 123.8(6) . . ?
N1 C6 C7 115.8(6) . . ?
C5 C6 C7 120.1(6) . . ?
N4 C20 C19 120.0(7) . . ?
N4 C20 C21 112.7(5) . . ?
C19 C20 C21 127.2(7) . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C3 C4 C5 118.4(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N2 C8 C9 109.9(5) . . ?
N2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C11 C12 C13 118.7(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N2 C15 C16 113.3(5) . . ?
N2 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N2 C7 C6 111.6(5) . . ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C18 C19 C20 117.1(7) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 121.3(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
O2 C14 C13 109.7(7) . . ?
O2 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O2 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O1 C1 C2 113.0(6) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C14 O2 H2 109.5 . . ?
H11A O11 H11B 109.5 . . ?
H12A O12 H12B 104.5 . . ?

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
Ni1 O3 C21 N5 176.2(6) . . . . ?
Ni1 O3 C21 C20 -2.0(8) . . . . ?
C9 N3 C13 C12 3.6(9) . . . . ?
Ni1 N3 C13 C12 -169.6(5) . . . . ?
C9 N3 C13 C14 -175.8(6) . . . . ?
Ni1 N3 C13 C14 11.1(9) . . . . ?
C13 N3 C9 C10 -5.3(9) . . . . ?
Ni1 N3 C9 C10 169.3(5) . . . . ?
C13 N3 C9 C8 171.0(5) . . . . ?
Ni1 N3 C9 C8 -14.4(6) . . . . ?
C20 N4 C16 C17 0.6(10) . . . . ?
Ni1 N4 C16 C17 179.9(5) . . . . ?
C20 N4 C16 C15 180.0(6) . . . . ?
Ni1 N4 C16 C15 -0.7(8) . . . . ?
C6 N1 C2 C3 -1.0(9) . . . . ?
Ni1 N1 C2 C3 175.0(4) . . . . ?
C6 N1 C2 C1 175.3(5) . . . . ?
Ni1 N1 C2 C1 -8.7(8) . . . . ?
C2 N1 C6 C5 2.4(9) . . . . ?
Ni1 N1 C6 C5 -174.4(5) . . . . ?
C2 N1 C6 C7 -170.5(5) . . . . ?
Ni1 N1 C6 C7 12.7(7) . . . . ?
C16 N4 C20 C19 0.2(10) . . . . ?
Ni1 N4 C20 C19 -179.2(5) . . . . ?
C16 N4 C20 C21 -179.8(6) . . . . ?
Ni1 N4 C20 C21 0.9(7) . . . . ?
O3 C21 C20 N4 0.8(9) . . . . ?
N5 C21 C20 N4 -177.5(6) . . . . ?
O3 C21 C20 C19 -179.1(7) . . . . ?
N5 C21 C20 C19 2.6(11) . . . . ?
N1 C2 C3 C4 -1.6(9) . . . . ?
C1 C2 C3 C4 -177.8(6) . . . . ?
N1 C6 C5 C4 -1.1(10) . . . . ?
C7 C6 C5 C4 171.5(6) . . . . ?
C2 C3 C4 C5 2.9(9) . . . . ?
C6 C5 C4 C3 -1.7(9) . . . . ?
C7 N2 C8 C9 -162.9(5) . . . . ?
C15 N2 C8 C9 72.6(7) . . . . ?
Ni1 N2 C8 C9 -47.7(6) . . . . ?
N3 C9 C8 N2 42.6(8) . . . . ?
C10 C9 C8 N2 -141.1(7) . . . . ?
N3 C13 C12 C11 1.4(10) . . . . ?
C14 C13 C12 C11 -179.2(7) . . . . ?
C8 N2 C15 C16 -120.2(6) . . . . ?
C7 N2 C15 C16 115.9(6) . . . . ?
Ni1 N2 C15 C16 -2.8(7) . . . . ?
N4 C16 C15 N2 2.4(9) . . . . ?
C17 C16 C15 N2 -178.2(6) . . . . ?
C8 N2 C7 C6 156.5(5) . . . . ?
C15 N2 C7 C6 -79.8(7) . . . . ?
Ni1 N2 C7 C6 41.6(6) . . . . ?
N1 C6 C7 N2 -37.3(8) . . . . ?
C5 C6 C7 N2 149.5(6) . . . . ?
N3 C9 C10 C11 1.8(11) . . . . ?
C8 C9 C10 C11 -174.3(6) . . . . ?
N4 C20 C19 C18 -0.1(11) . . . . ?
C21 C20 C19 C18 179.8(7) . . . . ?
N4 C16 C17 C18 -1.3(11) . . . . ?
C15 C16 C17 C18 179.3(8) . . . . ?
C16 C17 C18 C19 1.4(13) . . . . ?
C20 C19 C18 C17 -0.7(13) . . . . ?
C9 C10 C11 C12 3.4(12) . . . . ?
C13 C12 C11 C10 -4.9(11) . . . . ?
N3 C13 C14 O2 169.1(7) . . . . ?
C12 C13 C14 O2 -10.3(10) . . . . ?
N1 C2 C1 O1 -166.4(6) . . . . ?
C3 C2 C1 O1 10.0(10) . . . . ?

_refine_diff_density_max         1.087
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2262030'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh'
;Indian Institute of Technology Bhubaneswar
India
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-08-30 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            'C21 H21 Cl2 Co N7 O3'
_chemical_formula_weight         549.28

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.552(2)
_cell_length_b                   11.352(3)
_cell_length_c                   15.381(5)
_cell_angle_alpha                87.166(10)
_cell_angle_beta                 89.957(9)
_cell_angle_gamma                88.984(9)
_cell_volume                     1316.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    32475
_cell_measurement_theta_min      2.179
_cell_measurement_theta_max      29.543

_exptl_crystal_description       Block
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   0.992
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32475
_diffrn_reflns_av_unetI/netI     0.2687
_diffrn_reflns_av_R_equivalents  0.2314
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         29.543
_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             7301
_reflns_number_gt                2375
_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.
 
 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.
;

_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)+(0.1127P)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         7301
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2607
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.2658
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_restrained_S_all      0.917
_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
Co1 Co 0.50584(11) 0.68549(7) 0.24638(5) 0.0481(3) Uani 1 1 d . . . A 4
Cl1 Cl 0.1295(2) 0.80677(14) 0.96098(11) 0.0617(5) Uani 1 1 d . . . B 4
Cl2 Cl 0.1286(3) 0.27755(19) 0.32911(15) 0.0970(8) Uani 1 1 d . . . C 4
O2 O 0.7070(5) 0.5379(4) 0.2623(3) 0.0496(11) Uani 1 1 d . . . A 4
O3 O 0.6931(5) 0.7442(3) 0.1406(3) 0.0500(11) Uani 1 1 d . . . A 4
N4 N 0.4217(6) 0.5509(4) 0.1697(3) 0.0487(13) Uani 1 1 d . . . A 4
N3 N 0.1941(6) 0.6850(4) 0.2511(3) 0.0486(13) Uani 1 1 d . . . A 4
N2 N 0.4280(7) 0.6593(4) 0.3778(3) 0.0471(13) Uani 1 1 d . . . A 4
O1 O 0.7016(6) 0.7775(4) 0.3247(3) 0.0595(12) Uani 1 1 d . . . A 4
N7 N 0.8086(7) 0.9098(5) 0.0796(3) 0.0621(16) Uani 1 1 d . . . A 4
H7A H 0.902229 0.872892 0.063059 0.075 Uiso 1 1 calc R U . A 4
H7B H 0.796730 0.984440 0.068303 0.075 Uiso 1 1 calc R U . A 4
N6 N 0.4104(6) 0.8511(4) 0.1972(3) 0.0465(13) Uani 1 1 d . . . A 4
C14 C 0.7005(8) 0.4653(6) 0.2039(4) 0.0488(16) Uani 1 1 d . . . A 4
N5 N 0.8272(7) 0.3837(5) 0.1904(4) 0.0636(16) Uani 1 1 d . . . A 4
H5A H 0.919746 0.379232 0.223019 0.076 Uiso 1 1 calc R U . A 4
H5B H 0.815761 0.336012 0.149135 0.076 Uiso 1 1 calc R U . A 4
C13 C 0.5375(8) 0.4644(5) 0.1478(4) 0.0474(16) Uani 1 1 d . . . A 4
C12 C 0.5007(9) 0.3833(5) 0.0893(4) 0.0550(17) Uani 1 1 d . . . A 4
H12 H 0.584338 0.326429 0.074864 0.066 Uiso 1 1 calc R U . A 4
C11 C 0.3339(10) 0.3880(6) 0.0517(4) 0.0611(19) Uani 1 1 d . . . A 4
H11 H 0.306041 0.336550 0.008712 0.073 Uiso 1 1 calc R U . A 4
C10 C 0.2096(9) 0.4690(6) 0.0779(4) 0.0611(19) Uani 1 1 d . . . A 4
H10 H 0.093968 0.467740 0.057178 0.073 Uiso 1 1 calc R U . A 4
C9 C 0.2591(8) 0.5520(6) 0.1354(4) 0.0515(16) Uani 1 1 d . . . A 4
C8 C 0.1366(8) 0.6470(6) 0.1668(4) 0.0556(18) Uani 1 1 d . . . A 4
H8A H 0.135066 0.713739 0.124970 0.067 Uiso 1 1 calc R U . A 4
H8B H 0.017264 0.617108 0.171670 0.067 Uiso 1 1 calc R U . A 4
C7 C 0.1501(8) 0.5991(6) 0.3233(4) 0.0546(17) Uani 1 1 d . . . A 4
H7C H 0.166283 0.519286 0.304526 0.066 Uiso 1 1 calc R U . A 4
H7D H 0.027248 0.609667 0.340205 0.066 Uiso 1 1 calc R U . A 4
C6 C 0.2690(8) 0.6184(5) 0.3992(4) 0.0506(16) Uani 1 1 d . . . A 4
C2 C 0.5392(8) 0.6861(6) 0.4395(4) 0.0531(17) Uani 1 1 d . . . A 4
C1 C 0.6989(8) 0.7496(6) 0.4023(5) 0.0545(17) Uani 1 1 d . . . A 4
N1 N 0.8245(7) 0.7740(6) 0.4578(4) 0.084(2) Uani 1 1 d . . . A 4
H1A H 0.916159 0.812035 0.439971 0.101 Uiso 1 1 calc R U . A 4
H1B H 0.814774 0.751773 0.511848 0.101 Uiso 1 1 calc R U . A 4
C3 C 0.4996(10) 0.6671(6) 0.5273(5) 0.073(2) Uani 1 1 d . . . A 4
H3 H 0.580997 0.683464 0.570248 0.087 Uiso 1 1 calc R U . A 4
C4 C 0.3362(11) 0.6233(7) 0.5483(5) 0.082(2) Uani 1 1 d . . . A 4
H4 H 0.305637 0.608867 0.606398 0.098 Uiso 1 1 calc R U . A 4
C5 C 0.2187(9) 0.6008(6) 0.4847(5) 0.066(2) Uani 1 1 d . . . A 4
H5 H 0.106124 0.573854 0.498761 0.079 Uiso 1 1 calc R U . A 4
C15 C 0.1355(8) 0.8067(5) 0.2679(4) 0.0554(17) Uani 1 1 d . . . A 4
H15A H 0.146053 0.820248 0.329470 0.066 Uiso 1 1 calc R U . A 4
H15B H 0.012356 0.818461 0.251209 0.066 Uiso 1 1 calc R U . A 4
C16 C 0.2492(8) 0.8915(5) 0.2160(4) 0.0488(16) Uani 1 1 d . . . A 4
C17 C 0.1937(8) 1.0048(6) 0.1902(4) 0.0606(19) Uani 1 1 d . . . A 4
H17 H 0.081291 1.032153 0.204781 0.073 Uiso 1 1 calc R U . A 4
C18 C 0.3075(9) 1.0763(6) 0.1428(5) 0.071(2) Uani 1 1 d . . . A 4
H18 H 0.272808 1.152812 0.125272 0.085 Uiso 1 1 calc R U . A 4
C19 C 0.4735(9) 1.0335(6) 0.1213(5) 0.0630(19) Uani 1 1 d . . . A 4
H19 H 0.552711 1.080582 0.089648 0.076 Uiso 1 1 calc R U . A 4
C20 C 0.5186(8) 0.9184(5) 0.1482(4) 0.0450(15) Uani 1 1 d . . . A 4
C21 C 0.6841(8) 0.8521(5) 0.1222(4) 0.0452(15) Uani 1 1 d . . . A 4


_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 N4 2.085(5) . ?
Co1 N2 2.113(5) . ?
Co1 N6 2.107(5) . ?
Co1 O1 2.216(5) . ?
Co1 O3 2.239(4) . ?
Co1 O2 2.246(4) . ?
Co1 N3 2.355(5) . ?
O2 C14 1.250(7) . ?
O3 C21 1.245(6) . ?
N4 C9 1.336(7) . ?
N4 C13 1.357(7) . ?
N3 C8 1.455(8) . ?
N3 C15 1.479(7) . ?
N3 C7 1.483(7) . ?
N2 C2 1.319(7) . ?
N2 C6 1.330(7) . ?
O1 C1 1.220(7) . ?
N7 C21 1.312(7) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N6 C16 1.330(7) . ?
N6 C20 1.335(7) . ?
C14 N5 1.342(7) . ?
C14 C13 1.505(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C13 C12 1.350(8) . ?
C12 C11 1.386(9) . ?
C12 H12 0.9300 . ?
C11 C10 1.376(9) . ?
C11 H11 0.9300 . ?
C10 C9 1.381(9) . ?
C10 H10 0.9300 . ?
C9 C8 1.505(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C6 1.501(8) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C6 C5 1.375(8) . ?
C2 C3 1.390(9) . ?
C2 C1 1.513(9) . ?
C1 N1 1.319(8) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
C3 C4 1.371(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C15 C16 1.501(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.385(8) . ?
C17 C18 1.376(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.510(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co1 N2 112.32(19) . . ?
N4 Co1 N6 111.03(19) . . ?
N2 Co1 N6 109.47(18) . . ?
N4 Co1 O1 154.32(18) . . ?
N2 Co1 O1 73.58(19) . . ?
N6 Co1 O1 88.83(18) . . ?
N4 Co1 O3 89.51(17) . . ?
N2 Co1 O3 153.63(18) . . ?
N6 Co1 O3 73.64(17) . . ?
O1 Co1 O3 80.40(16) . . ?
N4 Co1 O2 73.09(17) . . ?
N2 Co1 O2 90.69(16) . . ?
N6 Co1 O2 154.58(18) . . ?
O1 Co1 O2 82.04(16) . . ?
O3 Co1 O2 81.44(15) . . ?
N4 Co1 N3 72.46(19) . . ?
N2 Co1 N3 71.99(18) . . ?
N6 Co1 N3 71.68(18) . . ?
O1 Co1 N3 131.27(18) . . ?
O3 Co1 N3 131.19(16) . . ?
O2 Co1 N3 131.20(16) . . ?
C14 O2 Co1 113.7(4) . . ?
C21 O3 Co1 113.3(3) . . ?
C9 N4 C13 118.4(6) . . ?
C9 N4 Co1 121.5(4) . . ?
C13 N4 Co1 119.9(4) . . ?
C8 N3 C15 113.0(5) . . ?
C8 N3 C7 112.5(5) . . ?
C15 N3 C7 112.8(5) . . ?
C8 N3 Co1 106.1(4) . . ?
C15 N3 Co1 106.7(3) . . ?
C7 N3 Co1 105.0(3) . . ?
C2 N2 C6 119.7(6) . . ?
C2 N2 Co1 118.8(4) . . ?
C6 N2 Co1 121.5(5) . . ?
C1 O1 Co1 114.3(4) . . ?
C21 N7 H7A 120.0 . . ?
C21 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C16 N6 C20 119.7(5) . . ?
C16 N6 Co1 121.9(4) . . ?
C20 N6 Co1 118.3(4) . . ?
O2 C14 N5 124.0(6) . . ?
O2 C14 C13 118.5(6) . . ?
N5 C14 C13 117.4(6) . . ?
C14 N5 H5A 120.0 . . ?
C14 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N4 C13 C12 123.5(6) . . ?
N4 C13 C14 110.4(6) . . ?
C12 C13 C14 125.8(6) . . ?
C13 C12 C11 117.6(6) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N4 C9 C10 121.3(6) . . ?
N4 C9 C8 114.8(6) . . ?
C10 C9 C8 123.9(6) . . ?
N3 C8 C9 110.6(5) . . ?
N3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C7 C6 109.0(5) . . ?
N3 C7 H7C 109.9 . . ?
C6 C7 H7C 109.9 . . ?
N3 C7 H7D 109.9 . . ?
C6 C7 H7D 109.9 . . ?
H7C C7 H7D 108.3 . . ?
C5 C6 N2 121.5(6) . . ?
C5 C6 C7 123.8(6) . . ?
N2 C6 C7 114.6(6) . . ?
N2 C2 C3 122.0(6) . . ?
N2 C2 C1 111.5(6) . . ?
C3 C2 C1 126.2(7) . . ?
O1 C1 N1 124.5(6) . . ?
O1 C1 C2 118.8(6) . . ?
N1 C1 C2 116.6(6) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C4 C3 C2 117.6(7) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 118.8(7) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N3 C15 C16 108.8(5) . . ?
N3 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N3 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N6 C16 C17 121.5(6) . . ?
N6 C16 C15 115.3(5) . . ?
C17 C16 C15 123.2(5) . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 118.1(6) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N6 C20 C19 122.0(6) . . ?
N6 C20 C21 112.3(5) . . ?
C19 C20 C21 125.6(5) . . ?
O3 C21 N7 123.2(5) . . ?
O3 C21 C20 117.9(5) . . ?
N7 C21 C20 118.9(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
Co1 O2 C14 N5 166.7(5) . . . . ?
Co1 O2 C14 C13 -16.5(6) . . . . ?
C9 N4 C13 C12 4.0(9) . . . . ?
Co1 N4 C13 C12 -170.9(5) . . . . ?
C9 N4 C13 C14 -170.3(5) . . . . ?
Co1 N4 C13 C14 14.8(6) . . . . ?
O2 C14 C13 N4 2.5(7) . . . . ?
N5 C14 C13 N4 179.5(5) . . . . ?
O2 C14 C13 C12 -171.7(6) . . . . ?
N5 C14 C13 C12 5.2(9) . . . . ?
N4 C13 C12 C11 -1.6(9) . . . . ?
C14 C13 C12 C11 171.9(5) . . . . ?
C13 C12 C11 C10 -3.6(10) . . . . ?
C12 C11 C10 C9 6.3(10) . . . . ?
C13 N4 C9 C10 -1.2(9) . . . . ?
Co1 N4 C9 C10 173.6(4) . . . . ?
C13 N4 C9 C8 176.9(5) . . . . ?
Co1 N4 C9 C8 -8.3(7) . . . . ?
C11 C10 C9 N4 -3.9(10) . . . . ?
C11 C10 C9 C8 178.2(6) . . . . ?
C15 N3 C8 C9 154.7(5) . . . . ?
C7 N3 C8 C9 -76.2(6) . . . . ?
Co1 N3 C8 C9 38.1(5) . . . . ?
N4 C9 C8 N3 -23.3(7) . . . . ?
C10 C9 C8 N3 154.8(6) . . . . ?
C8 N3 C7 C6 158.5(5) . . . . ?
C15 N3 C7 C6 -72.2(6) . . . . ?
Co1 N3 C7 C6 43.6(5) . . . . ?
C2 N2 C6 C5 -1.6(9) . . . . ?
Co1 N2 C6 C5 179.6(5) . . . . ?
C2 N2 C6 C7 175.9(5) . . . . ?
Co1 N2 C6 C7 -2.9(7) . . . . ?
N3 C7 C6 C5 147.2(6) . . . . ?
N3 C7 C6 N2 -30.2(7) . . . . ?
C6 N2 C2 C3 3.6(9) . . . . ?
Co1 N2 C2 C3 -177.5(5) . . . . ?
C6 N2 C2 C1 -170.5(5) . . . . ?
Co1 N2 C2 C1 8.3(7) . . . . ?
Co1 O1 C1 N1 165.6(5) . . . . ?
Co1 O1 C1 C2 -16.6(8) . . . . ?
N2 C2 C1 O1 6.2(9) . . . . ?
C3 C2 C1 O1 -167.6(6) . . . . ?
N2 C2 C1 N1 -175.8(6) . . . . ?
C3 C2 C1 N1 10.4(10) . . . . ?
N2 C2 C3 C4 -2.6(11) . . . . ?
C1 C2 C3 C4 170.6(7) . . . . ?
C2 C3 C4 C5 -0.5(12) . . . . ?
N2 C6 C5 C4 -1.5(10) . . . . ?
C7 C6 C5 C4 -178.7(7) . . . . ?
C3 C4 C5 C6 2.4(12) . . . . ?
C8 N3 C15 C16 -76.0(6) . . . . ?
C7 N3 C15 C16 155.0(5) . . . . ?
Co1 N3 C15 C16 40.3(6) . . . . ?
C20 N6 C16 C17 -3.8(9) . . . . ?
Co1 N6 C16 C17 173.8(5) . . . . ?
C20 N6 C16 C15 177.3(6) . . . . ?
Co1 N6 C16 C15 -5.1(8) . . . . ?
N3 C15 C16 N6 -26.2(8) . . . . ?
N3 C15 C16 C17 154.8(6) . . . . ?
N6 C16 C17 C18 1.1(10) . . . . ?
C15 C16 C17 C18 180.0(7) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C16 N6 C20 C19 4.9(9) . . . . ?
Co1 N6 C20 C19 -172.8(5) . . . . ?
C16 N6 C20 C21 -171.3(5) . . . . ?
Co1 N6 C20 C21 11.0(7) . . . . ?
C18 C19 C20 N6 -3.3(10) . . . . ?
C18 C19 C20 C21 172.5(6) . . . . ?
Co1 O3 C21 N7 162.0(5) . . . . ?
Co1 O3 C21 C20 -19.8(7) . . . . ?
N6 C20 C21 O3 6.9(8) . . . . ?
C19 C20 C21 O3 -169.2(6) . . . . ?
N6 C20 C21 N7 -174.8(6) . . . . ?
C19 C20 C21 N7 9.1(10) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.093


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2262031'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar Singh'
;Indian Institute of Technology Bhubaneswar
India
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-08-30 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            'C21 H21 Cl2 N7 Ni O3'
_chemical_formula_weight         549.06

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'
Ni Ni 0.3393 1.1124 '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                   7.6273(16)
_cell_length_b                   11.280(3)
_cell_length_c                   15.336(3)
_cell_angle_alpha                93.380(7)
_cell_angle_beta                 90.025(7)
_cell_angle_gamma                91.548(7)
_cell_volume                     1316.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    36490
_cell_measurement_theta_min      2.308
_cell_measurement_theta_max      28.427

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   0.994
_exptl_transmission_factor_max   0.999
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36490
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0884
_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       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         28.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6578
_reflns_number_gt                5078
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0473P)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         6578
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1065
_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
Ni1 Ni 0.46193(3) 0.68335(2) 0.75490(2) 0.02886(9) Uani 1 1 d . . . A 1
Cl2 Cl 0.87273(9) 0.81034(6) 0.04336(4) 0.05288(18) Uani 1 1 d . . . B 1
Cl1 Cl 0.87398(15) 0.27362(9) 0.66712(6) 0.1013(4) Uani 1 1 d . . . C 1
O1 O 0.28484(19) 0.53830(14) 0.73660(9) 0.0351(3) Uani 1 1 d . . . A 1
O2 O 0.30000(19) 0.73902(13) 0.85958(9) 0.0341(3) Uani 1 1 d . . . A 1
O3 O 0.2910(2) 0.77478(15) 0.67879(10) 0.0412(4) Uani 1 1 d . . . A 1
N1 N 0.5739(2) 0.55194(16) 0.82914(11) 0.0307(4) Uani 1 1 d . . . A 1
N2 N 0.8215(2) 0.68234(17) 0.75027(11) 0.0344(4) Uani 1 1 d . . . A 1
N3 N 0.5847(2) 0.84419(16) 0.80258(11) 0.0313(4) Uani 1 1 d . . . A 1
N6 N 0.1927(3) 0.90647(18) 0.92255(12) 0.0444(5) Uani 1 1 d . . . A 1
H6A H 0.101040 0.869356 0.940652 0.053 Uiso 1 1 calc R U . A 1
H6B H 0.205844 0.981771 0.933845 0.053 Uiso 1 1 calc R U . A 1
N4 N 0.5685(2) 0.65849(16) 0.62739(11) 0.0320(4) Uani 1 1 d . . . A 1
C1 C 0.2938(3) 0.4639(2) 0.79373(13) 0.0329(5) Uani 1 1 d . . . A 1
N5 N 0.1708(3) 0.38319(19) 0.80481(13) 0.0471(5) Uani 1 1 d . . . A 1
H5A H 0.079001 0.379706 0.772084 0.057 Uiso 1 1 calc R U . A 1
H5B H 0.181742 0.333576 0.844819 0.057 Uiso 1 1 calc R U . A 1
C2 C 0.4572(3) 0.46527(19) 0.84904(13) 0.0316(5) Uani 1 1 d . . . A 1
C6 C 0.7344(3) 0.5525(2) 0.86400(13) 0.0341(5) Uani 1 1 d . . . A 1
C7 C 0.8643(3) 0.6457(2) 0.83593(15) 0.0406(5) Uani 1 1 d . . . A 1
H7A H 0.863524 0.713941 0.877492 0.049 Uiso 1 1 calc R U . A 1
H7B H 0.981313 0.614014 0.835300 0.049 Uiso 1 1 calc R U . A 1
C8 C 0.8665(3) 0.8043(2) 0.73433(15) 0.0400(5) Uani 1 1 d . . . A 1
H8A H 0.857669 0.815797 0.672309 0.048 Uiso 1 1 calc R U . A 1
H8B H 0.986609 0.822201 0.752423 0.048 Uiso 1 1 calc R U . A 1
C9 C 0.7454(3) 0.8871(2) 0.78390(14) 0.0351(5) Uani 1 1 d . . . A 1
C13 C 0.4765(3) 0.9144(2) 0.85077(14) 0.0342(5) Uani 1 1 d . . . A 1
C12 C 0.5209(3) 1.0294(2) 0.87821(17) 0.0498(6) Uani 1 1 d . . . A 1
H12 H 0.443117 1.076152 0.910790 0.060 Uiso 1 1 calc R U . A 1
C11 C 0.6859(4) 1.0741(2) 0.8557(2) 0.0582(7) Uani 1 1 d . . . A 1
H11 H 0.718940 1.152370 0.871679 0.070 Uiso 1 1 calc R U . A 1
C10 C 0.7991(3) 1.0015(2) 0.80994(17) 0.0495(6) Uani 1 1 d . . . A 1
H10 H 0.911238 1.029218 0.796517 0.059 Uiso 1 1 calc R U . A 1
C14 C 0.3123(3) 0.8484(2) 0.87784(13) 0.0322(5) Uani 1 1 d . . . A 1
C15 C 0.8514(3) 0.5962(2) 0.67825(15) 0.0397(5) Uani 1 1 d . . . A 1
H15A H 0.833007 0.516411 0.697506 0.048 Uiso 1 1 calc R U . A 1
H15B H 0.971407 0.604000 0.658056 0.048 Uiso 1 1 calc R U . A 1
C16 C 0.7264(3) 0.6169(2) 0.60477(14) 0.0374(5) Uani 1 1 d . . . A 1
C17 C 0.7736(4) 0.6000(3) 0.51773(17) 0.0544(7) Uani 1 1 d . . . A 1
H17 H 0.884670 0.573330 0.502963 0.065 Uiso 1 1 calc R U . A 1
C18 C 0.6567(4) 0.6227(3) 0.45371(17) 0.0651(9) Uani 1 1 d . . . A 1
H18 H 0.685292 0.607706 0.395217 0.078 Uiso 1 1 calc R U . A 1
C19 C 0.4955(4) 0.6680(3) 0.47665(16) 0.0538(7) Uani 1 1 d . . . A 1
H19 H 0.414842 0.685638 0.434116 0.065 Uiso 1 1 calc R U . A 1
C20 C 0.4574(3) 0.6865(2) 0.56399(14) 0.0377(5) Uani 1 1 d . . . A 1
C21 C 0.2993(3) 0.7491(2) 0.59913(15) 0.0400(5) Uani 1 1 d . . . A 1
N7 N 0.1772(3) 0.7778(2) 0.54434(14) 0.0606(7) Uani 1 1 d . . . A 1
H7C H 0.087351 0.815885 0.563335 0.073 Uiso 1 1 calc R U . A 1
H7D H 0.187042 0.758627 0.489492 0.073 Uiso 1 1 calc R U . A 1
C5 C 0.7799(3) 0.4692(2) 0.92295(15) 0.0455(6) Uani 1 1 d . . . A 1
H5 H 0.892997 0.469628 0.945640 0.055 Uiso 1 1 calc R U . A 1
C4 C 0.6572(4) 0.3866(2) 0.94746(16) 0.0484(6) Uani 1 1 d . . . A 1
H4 H 0.684062 0.333705 0.989503 0.058 Uiso 1 1 calc R U . A 1
C3 C 0.4935(3) 0.3828(2) 0.90895(15) 0.0424(5) Uani 1 1 d . . . A 1
H3 H 0.409403 0.325814 0.923091 0.051 Uiso 1 1 calc R U . A 1


_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
Ni1 O3 2.0833(15) . ?
Ni1 O1 2.0991(16) . ?
Ni1 O2 2.1027(14) . ?
Ni1 N3 2.1106(18) . ?
Ni1 N1 2.1187(18) . ?
Ni1 N4 2.1244(17) . ?
O1 C1 1.251(3) . ?
O2 C14 1.250(3) . ?
O3 C21 1.241(3) . ?
N1 C6 1.336(3) . ?
N1 C2 1.352(3) . ?
N2 C7 1.440(3) . ?
N2 C8 1.443(3) . ?
N2 C15 1.450(3) . ?
N3 C9 1.343(3) . ?
N3 C13 1.350(3) . ?
N6 C14 1.308(3) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N4 C16 1.342(3) . ?
N4 C20 1.347(3) . ?
C1 N5 1.308(3) . ?
C1 C2 1.507(3) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C2 C3 1.379(3) . ?
C6 C5 1.392(3) . ?
C6 C7 1.507(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.380(3) . ?
C13 C12 1.374(3) . ?
C13 C14 1.510(3) . ?
C12 C11 1.394(4) . ?
C12 H12 0.9300 . ?
C11 C10 1.371(3) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C15 C16 1.508(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.386(3) . ?
C17 C18 1.366(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.498(3) . ?
C21 N7 1.314(3) . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
C5 C4 1.371(4) . ?
C5 H5 0.9300 . ?
C4 C3 1.380(3) . ?
C4 H4 0.9300 . ?
C3 H3 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
O3 Ni1 O1 86.26(6) . . ?
O3 Ni1 O2 84.93(6) . . ?
O1 Ni1 O2 85.78(6) . . ?
O3 Ni1 N3 91.10(7) . . ?
O1 Ni1 N3 162.70(6) . . ?
O2 Ni1 N3 76.95(6) . . ?
O3 Ni1 N1 162.83(7) . . ?
O1 Ni1 N1 76.71(6) . . ?
O2 Ni1 N1 91.59(6) . . ?
N3 Ni1 N1 104.51(7) . . ?
O3 Ni1 N4 76.95(7) . . ?
O1 Ni1 N4 93.33(6) . . ?
O2 Ni1 N4 161.88(7) . . ?
N3 Ni1 N4 102.73(7) . . ?
N1 Ni1 N4 105.85(7) . . ?
C1 O1 Ni1 114.24(13) . . ?
C14 O2 Ni1 112.85(13) . . ?
C21 O3 Ni1 114.82(14) . . ?
C6 N1 C2 118.76(19) . . ?
C6 N1 Ni1 127.92(15) . . ?
C2 N1 Ni1 112.94(13) . . ?
C7 N2 C8 115.61(18) . . ?
C7 N2 C15 116.01(19) . . ?
C8 N2 C15 115.86(18) . . ?
C9 N3 C13 118.48(19) . . ?
C9 N3 Ni1 128.23(14) . . ?
C13 N3 Ni1 112.95(14) . . ?
C14 N6 H6A 120.0 . . ?
C14 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C16 N4 C20 118.87(18) . . ?
C16 N4 Ni1 127.85(15) . . ?
C20 N4 Ni1 113.26(14) . . ?
O1 C1 N5 122.8(2) . . ?
O1 C1 C2 117.96(19) . . ?
N5 C1 C2 119.2(2) . . ?
C1 N5 H5A 120.0 . . ?
C1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N1 C2 C3 122.4(2) . . ?
N1 C2 C1 112.60(18) . . ?
C3 C2 C1 124.8(2) . . ?
N1 C6 C5 121.1(2) . . ?
N1 C6 C7 117.26(19) . . ?
C5 C6 C7 121.6(2) . . ?
N2 C7 C6 110.70(17) . . ?
N2 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 110.48(18) . . ?
N2 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 121.7(2) . . ?
N3 C9 C8 117.1(2) . . ?
C10 C9 C8 121.1(2) . . ?
N3 C13 C12 122.8(2) . . ?
N3 C13 C14 112.35(19) . . ?
C12 C13 C14 124.6(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O2 C14 N6 122.7(2) . . ?
O2 C14 C13 118.27(18) . . ?
N6 C14 C13 119.0(2) . . ?
N2 C15 C16 109.33(18) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C17 120.9(2) . . ?
N4 C16 C15 116.78(18) . . ?
C17 C16 C15 122.2(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.4(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N4 C20 C19 122.5(2) . . ?
N4 C20 C21 112.67(18) . . ?
C19 C20 C21 124.6(2) . . ?
O3 C21 N7 122.4(2) . . ?
O3 C21 C20 118.66(19) . . ?
N7 C21 C20 118.9(2) . . ?
C21 N7 H7C 120.0 . . ?
C21 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.062



#=END
