# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2096735'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College, Vidyasagar University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-01-19 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            'C26 H24 N4 O4'
_chemical_formula_weight         456.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.2747(8)
_cell_length_b                   18.7979(11)
_cell_length_c                   9.1742(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.676(2)
_cell_angle_gamma                90
_cell_volume                     2278.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    520
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28036
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.167
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4671
_reflns_number_gt                3750
_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)+(0.0436P)²+0.6156P] 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         4671
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
O1A O 0.07037(8) 0.45332(5) 0.30549(11) 0.0318(2) Uani 1 1 d . . . . .
O2A O -0.03094(8) 0.68293(6) 0.39503(13) 0.0377(3) Uani 1 1 d . . . . .
H2AA H -0.0142(16) 0.7307(12) 0.406(2) 0.065(6) Uiso 1 1 d . . . . .
N1A N -0.03323(9) 0.32006(6) 0.05475(14) 0.0314(3) Uani 1 1 d . . . . .
N2A N 0.06056(9) 0.64999(6) 0.44797(14) 0.0302(3) Uani 1 1 d . . . . .
C1A C -0.10258(13) 0.31598(8) -0.06065(19) 0.0403(4) Uani 1 1 d . . . . .
H1A H -0.112811 0.271392 -0.108568 0.048 Uiso 1 1 calc R U . . .
C2A C -0.15988(12) 0.37279(9) -0.11376(18) 0.0389(4) Uani 1 1 d . . . . .
H2A H -0.207616 0.367737 -0.197352 0.047 Uiso 1 1 calc R U . . .
C3A C -0.14672(12) 0.43711(8) -0.04342(17) 0.0347(3) Uani 1 1 d . . . . .
H3A H -0.186070 0.477217 -0.076578 0.042 Uiso 1 1 calc R U . . .
C4A C -0.07525(11) 0.44257(8) 0.07645(17) 0.0314(3) Uani 1 1 d . . . . .
H4A H -0.065193 0.486341 0.127569 0.038 Uiso 1 1 calc R U . . .
C5A C -0.01860(10) 0.38309(7) 0.12070(15) 0.0251(3) Uani 1 1 d . . . . .
C6A C 0.06658(11) 0.38432(7) 0.24175(16) 0.0286(3) Uani 1 1 d . . . . .
H6A1 H 0.054858 0.348125 0.316614 0.034 Uiso 1 1 calc R U . . .
H6A2 H 0.131525 0.373444 0.202012 0.034 Uiso 1 1 calc R U . . .
C7A C 0.14834(11) 0.46952(7) 0.40930(15) 0.0272(3) Uani 1 1 d . . . . .
C8A C 0.22920(11) 0.42465(8) 0.45161(17) 0.0325(3) Uani 1 1 d . . . . .
H8A H 0.232779 0.378784 0.408955 0.039 Uiso 1 1 calc R U . . .
C9A C 0.30452(12) 0.44742(9) 0.55652(18) 0.0373(4) Uani 1 1 d . . . . .
H9A H 0.360257 0.417042 0.584700 0.045 Uiso 1 1 calc R U . . .
C10A C 0.29978(12) 0.51360(9) 0.62072(18) 0.0374(4) Uani 1 1 d . . . . .
H10A H 0.351649 0.528600 0.692956 0.045 Uiso 1 1 calc R U . . .
C11A C 0.21887(12) 0.55785(8) 0.57891(16) 0.0325(3) Uani 1 1 d . . . . .
H11A H 0.215257 0.603154 0.623995 0.039 Uiso 1 1 calc R U . . .
C12A C 0.14231(11) 0.53730(7) 0.47173(15) 0.0264(3) Uani 1 1 d . . . . .
C13A C 0.05656(11) 0.58348(7) 0.42354(16) 0.0293(3) Uani 1 1 d . . . . .
H13A H -0.002794 0.563443 0.373388 0.035 Uiso 1 1 calc R U . . .
O1B O 0.40265(8) 0.31545(5) 0.26589(11) 0.0337(3) Uani 1 1 d . . . . .
O2B O 0.47475(9) 0.55498(6) 0.18565(13) 0.0423(3) Uani 1 1 d . . . . .
H2BB H 0.4678(16) 0.5984(12) 0.135(2) 0.069(7) Uiso 1 1 d . . . . .
N1B N 0.55915(9) 0.18423(6) 0.45953(14) 0.0290(3) Uani 1 1 d . . . . .
N2B N 0.40298(9) 0.51248(6) 0.10451(14) 0.0307(3) Uani 1 1 d . . . . .
C1B C 0.63672(12) 0.18258(9) 0.56425(18) 0.0373(4) Uani 1 1 d . . . . .
H1B H 0.663093 0.137571 0.595895 0.045 Uiso 1 1 calc R U . . .
C2B C 0.68028(12) 0.24274(9) 0.62847(18) 0.0420(4) Uani 1 1 d . . . . .
H2B H 0.735304 0.239360 0.702664 0.050 Uiso 1 1 calc R U . . .
C3B C 0.64201(13) 0.30815(9) 0.58239(19) 0.0419(4) Uani 1 1 d . . . . .
H3B H 0.670594 0.350719 0.624192 0.050 Uiso 1 1 calc R U . . .
C4B C 0.56159(12) 0.31094(8) 0.47467(17) 0.0329(3) Uani 1 1 d . . . . .
H4B H 0.533964 0.355354 0.441455 0.039 Uiso 1 1 calc R U . . .
C5B C 0.52214(10) 0.24799(7) 0.41621(15) 0.0241(3) Uani 1 1 d . . . . .
C6B C 0.43440(10) 0.24485(7) 0.29963(15) 0.0242(3) Uani 1 1 d . . . . .
H6B1 H 0.455167 0.221141 0.211003 0.029 Uiso 1 1 calc R U . . .
H6B2 H 0.378121 0.217346 0.335172 0.029 Uiso 1 1 calc R U . . .
C7B C 0.33667(10) 0.32627(7) 0.14297(15) 0.0247(3) Uani 1 1 d . . . . .
C8B C 0.26952(11) 0.27472(7) 0.08329(16) 0.0277(3) Uani 1 1 d . . . . .
H8B H 0.268371 0.228824 0.126426 0.033 Uiso 1 1 calc R U . . .
C9B C 0.20439(10) 0.29095(8) -0.03956(16) 0.0291(3) Uani 1 1 d . . . . .
H9B H 0.157701 0.256106 -0.079492 0.035 Uiso 1 1 calc R U . . .
C10B C 0.20634(10) 0.35714(8) -0.10489(16) 0.0296(3) Uani 1 1 d . . . . .
H10B H 0.162099 0.367556 -0.190028 0.035 Uiso 1 1 calc R U . . .
C11B C 0.27341(11) 0.40806(7) -0.04498(16) 0.0281(3) Uani 1 1 d . . . . .
H11B H 0.275426 0.453288 -0.090782 0.034 Uiso 1 1 calc R U . . .
C12B C 0.33825(10) 0.39447(7) 0.08136(16) 0.0254(3) Uani 1 1 d . . . . .
C13B C 0.40704(11) 0.44869(7) 0.14945(17) 0.0312(3) Uani 1 1 d . . . . .
H13B H 0.455344 0.435817 0.228400 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
O1A C7A 1.3696(17) . ?
O1A C6A 1.4216(16) . ?
O2A N2A 1.4064(16) . ?
O2A H2AA 0.93(2) . ?
N1A C1A 1.335(2) . ?
N1A C5A 1.3357(17) . ?
N2A C13A 1.2705(18) . ?
C1A C2A 1.372(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.374(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.383(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3857(19) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.5046(19) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.390(2) . ?
C7A C12A 1.4024(19) . ?
C8A C9A 1.385(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.381(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.382(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.397(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.465(2) . ?
C13A H13A 0.9500 . ?
O1B C7B 1.3729(16) . ?
O1B C6B 1.4174(15) . ?
O2B N2B 1.3999(15) . ?
O2B H2BB 0.94(2) . ?
N1B C1B 1.3374(19) . ?
N1B C5B 1.3405(17) . ?
N2B C13B 1.2674(18) . ?
C1B C2B 1.376(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.381(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.382(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3808(19) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.5024(19) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.3917(19) . ?
C7B C12B 1.4021(19) . ?
C8B C9B 1.385(2) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.382(2) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.384(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3971(19) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.4662(19) . ?
C13B H13B 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
C7A O1A C6A 118.85(11) . . ?
N2A O2A H2AA 101.6(13) . . ?
C1A N1A C5A 117.91(13) . . ?
C13A N2A O2A 110.65(12) . . ?
N1A C1A C2A 123.48(14) . . ?
N1A C1A H1A 118.3 . . ?
C2A C1A H1A 118.3 . . ?
C1A C2A C3A 118.55(14) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C2A C3A C4A 118.96(14) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A C5A 118.86(14) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 122.18(13) . . ?
N1A C5A C6A 114.39(12) . . ?
C4A C5A C6A 123.38(12) . . ?
O1A C6A C5A 108.13(11) . . ?
O1A C6A H6A1 110.1 . . ?
C5A C6A H6A1 110.1 . . ?
O1A C6A H6A2 110.1 . . ?
C5A C6A H6A2 110.1 . . ?
H6A1 C6A H6A2 108.4 . . ?
O1A C7A C8A 124.67(13) . . ?
O1A C7A C12A 114.60(12) . . ?
C8A C7A C12A 120.72(13) . . ?
C9A C8A C7A 119.41(14) . . ?
C9A C8A H8A 120.3 . . ?
C7A C8A H8A 120.3 . . ?
C10A C9A C8A 120.97(14) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C11A 119.39(14) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C10A C11A C12A 121.34(14) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C11A C12A C7A 118.15(13) . . ?
C11A C12A C13A 122.56(13) . . ?
C7A C12A C13A 119.29(13) . . ?
N2A C13A C12A 120.82(13) . . ?
N2A C13A H13A 119.6 . . ?
C12A C13A H13A 119.6 . . ?
C7B O1B C6B 118.03(10) . . ?
N2B O2B H2BB 101.8(13) . . ?
C1B N1B C5B 117.86(13) . . ?
C13B N2B O2B 111.23(12) . . ?
N1B C1B C2B 123.34(14) . . ?
N1B C1B H1B 118.3 . . ?
C2B C1B H1B 118.3 . . ?
C1B C2B C3B 118.33(14) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B H2B 120.8 . . ?
C2B C3B C4B 119.17(15) . . ?
C2B C3B H3B 120.4 . . ?
C4B C3B H3B 120.4 . . ?
C5B C4B C3B 118.80(14) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
N1B C5B C4B 122.49(13) . . ?
N1B C5B C6B 114.30(12) . . ?
C4B C5B C6B 123.21(12) . . ?
O1B C6B C5B 108.15(11) . . ?
O1B C6B H6B1 110.1 . . ?
C5B C6B H6B1 110.1 . . ?
O1B C6B H6B2 110.1 . . ?
C5B C6B H6B2 110.1 . . ?
H6B1 C6B H6B2 108.4 . . ?
O1B C7B C8B 123.49(12) . . ?
O1B C7B C12B 115.65(12) . . ?
C8B C7B C12B 120.84(13) . . ?
C9B C8B C7B 119.39(13) . . ?
C9B C8B H8B 120.3 . . ?
C7B C8B H8B 120.3 . . ?
C10B C9B C8B 120.94(13) . . ?
C10B C9B H9B 119.5 . . ?
C8B C9B H9B 119.5 . . ?
C9B C10B C11B 119.29(13) . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C10B C11B C12B 121.51(13) . . ?
C10B C11B H11B 119.2 . . ?
C12B C11B H11B 119.2 . . ?
C11B C12B C7B 117.97(12) . . ?
C11B C12B C13B 122.21(12) . . ?
C7B C12B C13B 119.82(12) . . ?
N2B C13B C12B 120.96(13) . . ?
N2B C13B H13B 119.5 . . ?
C12B C13B H13B 119.5 . . ?

_refine_diff_density_max         0.220
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_f_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2096741'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College, Vidyasagar University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 Cl2 Co N2 O2'
_chemical_formula_weight         358.08

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

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

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

_cell_length_a                   20.068(2)
_cell_length_b                   11.4150(11)
_cell_length_c                   13.5735(14)
_cell_angle_alpha                90
_cell_angle_beta                 115.086(2)
_cell_angle_gamma                90
_cell_volume                     2816.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    478
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      25.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41859
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         29.198
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3806
_reflns_number_gt                3345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0263P)²+2.7129P] 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         3806
_refine_ls_number_parameters     185
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0593
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.35545(2) 0.60488(2) 0.78803(2) 0.01720(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31511(2) 0.54069(3) 0.91101(3) 0.02621(8) Uani 1 1 d . . . . .
Cl2 Cl 0.38816(2) 0.80185(3) 0.82250(3) 0.02856(9) Uani 1 1 d . . . . .
O1 O 0.34246(5) 0.42295(8) 0.70850(8) 0.01886(19) Uani 1 1 d . . . . .
O2 O 0.51637(6) 0.64025(10) 0.87879(11) 0.0357(3) Uani 1 1 d D . . . .
H2A H 0.4899(10) 0.7040(12) 0.8677(17) 0.045(6) Uiso 1 1 d D . . . .
N1 N 0.26486(6) 0.61817(10) 0.64260(9) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.46312(6) 0.55170(11) 0.84104(10) 0.0217(2) Uani 1 1 d . . . . .
C1 C 0.23032(8) 0.72201(13) 0.60686(12) 0.0218(3) Uani 1 1 d . . . . .
H1 H 0.2530 0.7913 0.6452 0.026 Uiso 1 1 calc R U . . .
C2 C 0.16355(8) 0.73131(14) 0.51701(12) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.1403 0.8053 0.4946 0.030 Uiso 1 1 calc R U . . .
C3 C 0.13109(8) 0.63014(15) 0.46008(12) 0.0282(3) Uani 1 1 d . . . . .
H3 H 0.0854 0.6340 0.3976 0.034 Uiso 1 1 calc R U . . .
C4 C 0.16603(8) 0.52362(14) 0.49537(12) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.1448 0.4535 0.4574 0.031 Uiso 1 1 calc R U . . .
C5 C 0.23270(7) 0.52073(12) 0.58725(11) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.26844(8) 0.40448(12) 0.62860(11) 0.0203(3) Uani 1 1 d . . . . .
H6A H 0.2403 0.3609 0.6615 0.024 Uiso 1 1 calc R U . . .
H6B H 0.2688 0.3574 0.5676 0.024 Uiso 1 1 calc R U . . .
C7 C 0.38175(7) 0.32301(12) 0.75682(11) 0.0178(2) Uani 1 1 d . . . . .
C8 C 0.35231(8) 0.21123(12) 0.72991(12) 0.0224(3) Uani 1 1 d . . . . .
H8 H 0.3034 0.2010 0.6761 0.027 Uiso 1 1 calc R U . . .
C9 C 0.39454(10) 0.11433(13) 0.78193(14) 0.0279(3) Uani 1 1 d . . . . .
H9 H 0.3741 0.0380 0.7638 0.033 Uiso 1 1 calc R U . . .
C10 C 0.46596(10) 0.12772(14) 0.85976(14) 0.0301(3) Uani 1 1 d . . . . .
H10 H 0.4942 0.0612 0.8959 0.036 Uiso 1 1 calc R U . . .
C11 C 0.49593(9) 0.23858(14) 0.88458(12) 0.0262(3) Uani 1 1 d . . . . .
H11 H 0.5455 0.2474 0.9367 0.031 Uiso 1 1 calc R U . . .
C12 C 0.45475(8) 0.33865(12) 0.83439(11) 0.0193(3) Uani 1 1 d . . . . .
C13 C 0.49323(8) 0.45032(13) 0.86454(11) 0.0217(3) Uani 1 1 d . . . . .
H13 H 0.5451 0.4478 0.9051 0.026 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N1 2.0449(12) . ?
Co N2 2.0582(12) . ?
Co Cl1 2.2639(4) . ?
Co O1 2.3039(10) . ?
Co Cl2 2.3334(4) . ?
O1 C7 1.3838(16) . ?
O1 C6 1.4356(16) . ?
O2 N2 1.4007(15) . ?
O2 H2A 0.876(9) . ?
N1 C5 1.3443(18) . ?
N1 C1 1.3549(17) . ?
N2 C13 1.2817(19) . ?
C1 C2 1.382(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3898(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4996(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.3883(19) . ?
C7 C12 1.4067(19) . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.4052(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.456(2) . ?
C13 H13 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
N1 Co N2 136.99(5) . . ?
N1 Co Cl1 106.63(4) . . ?
N2 Co Cl1 107.30(4) . . ?
N1 Co O1 74.74(4) . . ?
N2 Co O1 77.96(4) . . ?
Cl1 Co O1 92.80(3) . . ?
N1 Co Cl2 100.46(3) . . ?
N2 Co Cl2 92.85(4) . . ?
Cl1 Co Cl2 108.794(16) . . ?
O1 Co Cl2 158.27(3) . . ?
C7 O1 C6 115.86(10) . . ?
C7 O1 Co 126.33(8) . . ?
C6 O1 Co 111.20(8) . . ?
N2 O2 H2A 103.0(14) . . ?
C5 N1 C1 118.18(12) . . ?
C5 N1 Co 119.86(9) . . ?
C1 N1 Co 121.40(10) . . ?
C13 N2 O2 110.76(12) . . ?
C13 N2 Co 131.88(10) . . ?
O2 N2 Co 116.10(9) . . ?
N1 C1 C2 122.74(14) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.55(14) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.26(13) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.03(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.23(13) . . ?
N1 C5 C6 118.88(12) . . ?
C4 C5 C6 118.85(13) . . ?
O1 C6 C5 109.29(11) . . ?
O1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O1 C7 C8 122.66(12) . . ?
O1 C7 C12 116.97(12) . . ?
C8 C7 C12 120.37(13) . . ?
C7 C8 C9 119.86(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.76(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.44(14) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.41(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 118.13(13) . . ?
C11 C12 C13 116.27(13) . . ?
C7 C12 C13 125.55(12) . . ?
N2 C13 C12 125.63(13) . . ?
N2 C13 H13 117.2 . . ?
C12 C13 H13 117.2 . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_complx3
_database_code_depnum_ccdc_archive 'CCDC 2096738'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College (Autonomous), Vidyasagar University
India
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2022-01-19 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            'C16 H17 Cl2 Co N2 O2'
_chemical_formula_weight         399.14

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.3626(9)
_cell_length_b                   8.7473(6)
_cell_length_c                   14.7469(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.525(3)
_cell_angle_gamma                90
_cell_volume                     1720.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    436
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.08

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.317
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24005
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.709
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3160
_reflns_number_gt                2764
_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       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0350P)²+16.3600P] 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         3160
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.74151(6) 0.75703(9) 0.65727(5) 0.0211(2) Uani 1 1 d . . . . .
Cl2 Cl 0.62329(11) 0.87352(16) 0.73986(9) 0.0252(3) Uani 1 1 d . . . . .
Cl1 Cl 0.88344(11) 0.88088(19) 0.71216(11) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.6089(3) 0.6128(4) 0.5991(2) 0.0226(8) Uani 1 1 d . . . . .
N1 N 0.7616(4) 0.5381(5) 0.7075(3) 0.0218(10) Uani 1 1 d . . . . .
N2 N 0.7415(4) 0.8009(5) 0.5201(3) 0.0237(11) Uani 1 1 d . . . . .
C13 C 0.6643(5) 0.8161(6) 0.4648(4) 0.0274(13) Uani 1 1 d . . . . .
H13 H 0.676236 0.850579 0.405316 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6797(4) 0.4490(6) 0.7121(4) 0.0203(12) Uani 1 1 d . . . . .
C12 C 0.5605(5) 0.7860(6) 0.4833(4) 0.0269(13) Uani 1 1 d . . . . .
C1 C 0.8497(4) 0.4819(7) 0.7429(4) 0.0247(12) Uani 1 1 d . . . . .
H1 H 0.908229 0.542996 0.740089 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5831(5) 0.5102(7) 0.6700(4) 0.0246(12) Uani 1 1 d . . . . .
H6A H 0.540724 0.425784 0.644713 0.030 Uiso 1 1 calc R U . . .
H6B H 0.545746 0.565162 0.715944 0.030 Uiso 1 1 calc R U . . .
O2 O 0.8607(5) 0.5753(6) 0.4276(4) 0.0373(15) Uani 0.75 1 d . . P A 1
O2A O 0.920(2) 0.635(3) 0.5568(18) 0.082(9) Uani 0.25 1 d . . P A 2
C2 C 0.8583(5) 0.3408(7) 0.7826(4) 0.0299(14) Uani 1 1 d . . . . .
H2 H 0.921787 0.304926 0.806151 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4848(5) 0.8590(7) 0.4300(4) 0.0313(15) Uani 1 1 d . . . . .
H11 H 0.502751 0.927202 0.383527 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5314(5) 0.6831(7) 0.5506(4) 0.0243(12) Uani 1 1 d . . . . .
C4 C 0.6835(5) 0.3065(7) 0.7535(4) 0.0262(13) Uani 1 1 d . . . . .
H4 H 0.624062 0.248031 0.757735 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4311(5) 0.6545(7) 0.5624(4) 0.0277(13) Uani 1 1 d . . . . .
H8 H 0.412501 0.583134 0.606856 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7740(5) 0.2508(7) 0.7884(4) 0.0318(14) Uani 1 1 d . . . . .
H3 H 0.778542 0.152497 0.815742 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3845(5) 0.8347(7) 0.4431(4) 0.0342(15) Uani 1 1 d . . . . .
H10 H 0.334203 0.888308 0.407591 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3581(5) 0.7302(8) 0.5091(4) 0.0336(15) Uani 1 1 d . . . . .
H9 H 0.289328 0.710917 0.517519 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8393(5) 0.8344(7) 0.4837(4) 0.0315(14) Uani 1 1 d . . . . .
H14A H 0.873135 0.915881 0.520757 0.038 Uiso 1 1 calc R U . . .
H14B H 0.828404 0.873245 0.420806 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9068(5) 0.6956(8) 0.4835(4) 0.0340(15) Uani 1 1 d . . . . .
C16 C 1.0098(6) 0.7394(10) 0.4559(6) 0.053(2) Uani 1 1 d . . . . .
H16A H 1.040577 0.811157 0.500357 0.080 Uiso 1 1 calc R U . . .
H16B H 1.004266 0.787781 0.395836 0.080 Uiso 1 1 calc R U . . .
H16C H 1.051614 0.647539 0.453454 0.080 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 N2 2.058(5) . ?
Co1 N1 2.065(5) . ?
Co1 Cl1 2.2884(17) . ?
Co1 Cl2 2.2921(16) . ?
Co1 O1 2.299(4) . ?
O1 C7 1.367(7) . ?
O1 C6 1.436(6) . ?
N1 C5 1.349(7) . ?
N1 C1 1.350(7) . ?
N2 C13 1.282(8) . ?
N2 C14 1.473(8) . ?
C13 C12 1.455(9) . ?
C13 H13 0.9500 . ?
C5 C4 1.387(8) . ?
C5 C6 1.496(8) . ?
C12 C11 1.397(9) . ?
C12 C7 1.412(8) . ?
C1 C2 1.369(9) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O2 C15 1.451(8) . ?
O2A C15 1.21(3) . ?
C2 C3 1.380(9) . ?
C2 H2 0.9500 . ?
C11 C10 1.382(10) . ?
C11 H11 0.9500 . ?
C7 C8 1.384(9) . ?
C4 C3 1.374(9) . ?
C4 H4 0.9500 . ?
C8 C9 1.383(9) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C10 C9 1.397(10) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C14 C15 1.512(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.510(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
N2 Co1 N1 121.18(18) . . ?
N2 Co1 Cl1 102.08(15) . . ?
N1 Co1 Cl1 103.02(14) . . ?
N2 Co1 Cl2 118.72(15) . . ?
N1 Co1 Cl2 107.48(14) . . ?
Cl1 Co1 Cl2 100.66(6) . . ?
N2 Co1 O1 77.41(17) . . ?
N1 Co1 O1 72.87(16) . . ?
Cl1 Co1 O1 174.41(11) . . ?
Cl2 Co1 O1 84.34(11) . . ?
C7 O1 C6 117.0(4) . . ?
C7 O1 Co1 119.3(3) . . ?
C6 O1 Co1 106.5(3) . . ?
C5 N1 C1 117.5(5) . . ?
C5 N1 Co1 117.7(4) . . ?
C1 N1 Co1 124.6(4) . . ?
C13 N2 C14 116.4(5) . . ?
C13 N2 Co1 126.6(4) . . ?
C14 N2 Co1 116.7(4) . . ?
N2 C13 C12 126.9(5) . . ?
N2 C13 H13 116.5 . . ?
C12 C13 H13 116.5 . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 117.0(5) . . ?
C4 C5 C6 120.8(5) . . ?
C11 C12 C7 117.8(6) . . ?
C11 C12 C13 118.5(6) . . ?
C7 C12 C13 123.7(5) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
O1 C6 C5 106.7(5) . . ?
O1 C6 H6A 110.4 . . ?
C5 C6 H6A 110.4 . . ?
O1 C6 H6B 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
O1 C7 C8 124.1(5) . . ?
O1 C7 C12 115.0(5) . . ?
C8 C7 C12 120.9(6) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C14 C15 112.5(5) . . ?
N2 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O2A C15 C16 105.6(16) . . ?
O2 C15 C16 113.1(6) . . ?
O2A C15 C14 113.9(13) . . ?
O2 C15 C14 110.6(6) . . ?
C16 C15 C14 110.5(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         1.092
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_f_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2096740'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College, Vidyasagar University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23 Cl2 Co N3 O'
_chemical_formula_weight         523.30

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                   11.3334(6)
_cell_length_b                   11.4440(6)
_cell_length_c                   18.7309(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.314(2)
_cell_angle_gamma                90
_cell_volume                     2418.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    540
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      26.20

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   0.6778
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.954
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31851
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6535
_reflns_number_gt                5205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0243P)²+1.5509P] 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         6535
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.58757(2) 0.74627(2) 0.26342(2) 0.02055(6) Uani 1 1 d . . . . .
Cl1 Cl 0.68902(4) 0.70613(4) 0.16641(2) 0.03132(11) Uani 1 1 d . . . . .
Cl2 Cl 0.42069(4) 0.83972(4) 0.21497(3) 0.03479(11) Uani 1 1 d . . . . .
O1 O 0.74186(10) 0.65085(10) 0.32976(6) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.52101(13) 0.59436(12) 0.30228(8) 0.0247(3) Uani 1 1 d . . . . .
N2 N 0.65789(13) 0.87240(12) 0.33391(7) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.40367(17) 0.57949(17) 0.30460(12) 0.0354(4) Uani 1 1 d . . . . .
H1 H 0.3515 0.6406 0.2879 0.043 Uiso 1 1 calc R U . . .
C2 C 0.35659(19) 0.47839(19) 0.33051(13) 0.0448(5) Uani 1 1 d . . . . .
H2 H 0.2734 0.4703 0.3318 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4319(2) 0.38973(18) 0.35439(13) 0.0443(5) Uani 1 1 d . . . . .
H3 H 0.4014 0.3194 0.3724 0.053 Uiso 1 1 calc R U . . .
C4 C 0.55213(18) 0.40378(17) 0.35198(11) 0.0343(4) Uani 1 1 d . . . . .
H4 H 0.6054 0.3431 0.3678 0.041 Uiso 1 1 calc R U . . .
C5 C 0.59415(16) 0.50740(15) 0.32616(9) 0.0243(3) Uani 1 1 d . . . . .
C6 C 0.72394(16) 0.52731(15) 0.32260(9) 0.0256(4) Uani 1 1 d . . . . .
H6A H 0.7704 0.4851 0.3619 0.031 Uiso 1 1 calc R U . . .
H6B H 0.7487 0.4995 0.2762 0.031 Uiso 1 1 calc R U . . .
C7 C 0.85428(15) 0.69413(16) 0.32672(9) 0.0248(4) Uani 1 1 d . . . . .
C8 C 0.95189(16) 0.62525(19) 0.31678(10) 0.0331(4) Uani 1 1 d . . . . .
H8 H 0.9437 0.5431 0.3108 0.040 Uiso 1 1 calc R U . . .
C9 C 1.06200(18) 0.6784(2) 0.31565(12) 0.0439(5) Uani 1 1 d . . . . .
H9 H 1.1289 0.6318 0.3077 0.053 Uiso 1 1 calc R U . . .
C10 C 1.07638(19) 0.7970(2) 0.32576(12) 0.0462(6) Uani 1 1 d . . . . .
H10 H 1.1523 0.8319 0.3247 0.055 Uiso 1 1 calc R U . . .
C11 C 0.97887(18) 0.8648(2) 0.33741(10) 0.0372(5) Uani 1 1 d . . . . .
H11 H 0.9886 0.9463 0.3457 0.045 Uiso 1 1 calc R U . . .
C12 C 0.86622(15) 0.81501(16) 0.33716(9) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.76806(16) 0.89111(15) 0.35271(9) 0.0266(4) Uani 1 1 d . . . . .
H13 H 0.7876 0.9605 0.3790 0.032 Uiso 1 1 calc R U . . .
C14 C 0.57309(17) 0.95562(15) 0.36051(9) 0.0273(4) Uani 1 1 d . . . . .
H14A H 0.5262 0.9928 0.3194 0.033 Uiso 1 1 calc R U . . .
H14B H 0.6168 1.0178 0.3886 0.033 Uiso 1 1 calc R U . . .
C15 C 0.49073(16) 0.89355(15) 0.40714(8) 0.0253(4) Uani 1 1 d . . . . .
C16 C 0.51926(19) 0.78665(17) 0.43678(9) 0.0332(4) Uani 1 1 d . . . . .
H16 H 0.5934 0.7523 0.4293 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4410(2) 0.72641(19) 0.47812(11) 0.0426(5) Uani 1 1 d . . . . .
H17 H 0.4613 0.6507 0.4962 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3368(2) 0.77620(19) 0.49225(11) 0.0402(5) Uani 1 1 d . . . . .
H18 H 0.2851 0.7356 0.5208 0.048 Uiso 1 1 calc R U . . .
C19 C 0.30469(17) 0.88801(17) 0.46480(9) 0.0306(4) Uani 1 1 d . . . . .
C20 C 0.38074(16) 0.94739(16) 0.42035(9) 0.0264(4) Uani 1 1 d . . . . .
C21 C 0.19690(19) 0.9416(2) 0.47940(11) 0.0389(5) Uani 1 1 d . . . . .
H21 H 0.1462 0.9029 0.5095 0.047 Uiso 1 1 calc R U . . .
C22 C 0.16489(19) 1.0477(2) 0.45095(12) 0.0445(5) Uani 1 1 d . . . . .
H22 H 0.0928 1.0829 0.4619 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2375(2) 1.1054(2) 0.40550(12) 0.0438(5) Uani 1 1 d . . . . .
H23 H 0.2132 1.1782 0.3846 0.053 Uiso 1 1 calc R U . . .
C24 C 0.34374(18) 1.05703(16) 0.39113(10) 0.0338(4) Uani 1 1 d . . . . .
H24 H 0.3931 1.0977 0.3612 0.041 Uiso 1 1 calc R U . . .
N100 N 0.7722(3) 0.5717(3) 0.50048(14) 0.0853(9) Uani 1 1 d . . . . .
C101 C 0.8643(3) 0.6126(3) 0.51051(13) 0.0578(7) Uani 1 1 d . . . . .
C102 C 0.9808(3) 0.6634(3) 0.52238(15) 0.0659(8) Uani 1 1 d . . . . .
H10A H 1.0407 0.6027 0.5179 0.079 Uiso 1 1 calc R U . . .
H10B H 0.9913 0.6973 0.5706 0.079 Uiso 1 1 calc R U . . .
H10C H 0.9896 0.7247 0.4867 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N1 2.0549(14) . ?
Co N2 2.0657(14) . ?
Co Cl1 2.2851(5) . ?
Co Cl2 2.2862(5) . ?
Co O1 2.3220(12) . ?
O1 C7 1.373(2) . ?
O1 C6 1.433(2) . ?
N1 C5 1.345(2) . ?
N1 C1 1.346(2) . ?
N2 C13 1.284(2) . ?
N2 C14 1.472(2) . ?
C1 C2 1.381(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.385(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.463(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.370(2) . ?
C15 C20 1.432(2) . ?
C16 C17 1.410(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(3) . ?
C18 H18 0.9500 . ?
C19 C21 1.416(3) . ?
C19 C20 1.425(3) . ?
C20 C24 1.417(3) . ?
C21 C22 1.362(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N100 C101 1.143(4) . ?
C101 C102 1.441(4) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 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
N1 Co N2 119.82(6) . . ?
N1 Co Cl1 109.87(4) . . ?
N2 Co Cl1 117.13(4) . . ?
N1 Co Cl2 102.65(4) . . ?
N2 Co Cl2 100.53(4) . . ?
Cl1 Co Cl2 103.71(2) . . ?
N1 Co O1 72.28(5) . . ?
N2 Co O1 76.10(5) . . ?
Cl1 Co O1 85.50(3) . . ?
Cl2 Co O1 170.66(3) . . ?
C7 O1 C6 118.43(13) . . ?
C7 O1 Co 117.63(10) . . ?
C6 O1 Co 108.71(10) . . ?
C5 N1 C1 118.44(15) . . ?
C5 N1 Co 120.57(12) . . ?
C1 N1 Co 120.99(12) . . ?
C13 N2 C14 116.62(15) . . ?
C13 N2 Co 126.86(12) . . ?
C14 N2 Co 116.30(11) . . ?
N1 C1 C2 122.18(19) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.98(19) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.34(18) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.07(18) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.98(17) . . ?
N1 C5 C6 116.79(15) . . ?
C4 C5 C6 121.23(16) . . ?
O1 C6 C5 106.11(13) . . ?
O1 C6 H6A 110.5 . . ?
C5 C6 H6A 110.5 . . ?
O1 C6 H6B 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
O1 C7 C8 123.79(17) . . ?
O1 C7 C12 115.35(15) . . ?
C8 C7 C12 120.83(17) . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 118.64(18) . . ?
C11 C12 C13 117.87(18) . . ?
C7 C12 C13 123.36(16) . . ?
N2 C13 C12 125.75(16) . . ?
N2 C13 H13 117.1 . . ?
C12 C13 H13 117.1 . . ?
N2 C14 C15 110.40(14) . . ?
N2 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 119.39(17) . . ?
C16 C15 C14 121.21(16) . . ?
C20 C15 C14 119.40(15) . . ?
C15 C16 C17 121.50(19) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 120.26(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.47(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C21 121.25(19) . . ?
C18 C19 C20 119.67(18) . . ?
C21 C19 C20 119.06(18) . . ?
C24 C20 C19 118.33(17) . . ?
C24 C20 C15 123.06(17) . . ?
C19 C20 C15 118.61(16) . . ?
C22 C21 C19 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C19 C21 H21 119.5 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C20 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C20 C24 H24 119.5 . . ?
N100 C101 C102 179.3(3) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?

_refine_diff_density_max         0.384
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_f_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2096739'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College, Vidyasagar University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Co N8 O2'
_chemical_formula_weight         474.37

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.9275(12)
_cell_length_b                   14.1515(16)
_cell_length_c                   14.8834(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2091.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    470
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.2772
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.858
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19465
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         25.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3964
_reflns_number_gt                3266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0866P)²+1.9648P] 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_abs_structure_details 
;
 Flack x determined using 1273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.069(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3964
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.39978(9) 0.40352(7) 0.38126(6) 0.0439(3) Uani 1 1 d . . . . .
O1 O 0.2218(5) 0.4140(4) 0.4164(3) 0.0474(12) Uani 1 1 d . . . . .
O2 O 0.5909(5) 0.3849(4) 0.3452(4) 0.0547(13) Uani 1 1 d . . . . .
N1 N 0.3976(6) 0.5335(4) 0.3593(3) 0.0437(13) Uani 1 1 d . . . . .
N2 N 0.4024(7) 0.2702(5) 0.4003(4) 0.0481(14) Uani 1 1 d . . . . .
N3 N 0.4710(6) 0.4283(5) 0.5026(4) 0.0501(16) Uani 1 1 d . . . . .
N4 N 0.4189(6) 0.3940(5) 0.5669(4) 0.0481(15) Uani 1 1 d . . . . .
N5 N 0.3727(7) 0.3611(7) 0.6300(5) 0.076(2) Uani 1 1 d . . . . .
N6 N 0.3531(8) 0.3805(6) 0.2556(5) 0.066(2) Uani 1 1 d . . . . .
N7 N 0.2403(9) 0.3643(6) 0.2380(5) 0.075(2) Uani 1 1 d . . . . .
N8 N 0.1285(10) 0.3410(9) 0.2193(8) 0.116(4) Uani 1 1 d . . . . .
C1 C 0.1961(7) 0.5075(6) 0.4411(5) 0.0499(18) Uani 1 1 d . . . . .
H1A H 0.2329 0.5196 0.5019 0.060 Uiso 1 1 calc R U . . .
H1B H 0.0977 0.5186 0.4429 0.060 Uiso 1 1 calc R U . . .
C2 C 0.2614(6) 0.5753(5) 0.3735(5) 0.0456(16) Uani 1 1 d . . . . .
H2 H 0.210(6) 0.572(3) 0.316(4) 0.010(12) Uiso 1 1 d . . . . .
C3 C 0.2610(7) 0.6759(6) 0.4071(5) 0.0465(17) Uani 1 1 d . . . . .
C4 C 0.1727(7) 0.7422(6) 0.3703(5) 0.0491(17) Uani 1 1 d . . . . .
H4 H 0.1186 0.7254 0.3201 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1633(8) 0.8324(7) 0.4062(6) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.1009 0.8763 0.3817 0.070 Uiso 1 1 calc R U . . .
C6 C 0.2444(9) 0.8585(7) 0.4776(6) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.2389 0.9205 0.5019 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3348(9) 0.7926(7) 0.5138(6) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.3911 0.8100 0.5627 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3422(8) 0.7032(6) 0.4789(6) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.4038 0.6591 0.5041 0.065 Uiso 1 1 calc R U . . .
C9 C 0.4981(7) 0.5828(6) 0.3338(5) 0.0439(16) Uani 1 1 d . . . . .
H9 H 0.4832 0.6486 0.3262 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6344(7) 0.5481(6) 0.3150(5) 0.0451(17) Uani 1 1 d . . . . .
C11 C 0.7256(8) 0.6170(6) 0.2881(5) 0.0512(19) Uani 1 1 d . . . . .
H11 H 0.6961 0.6807 0.2835 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8598(7) 0.5952(7) 0.2676(5) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.9205 0.6429 0.2482 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9005(8) 0.5046(7) 0.2762(5) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.9918 0.4896 0.2635 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8145(7) 0.4324(6) 0.3028(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.8462 0.3694 0.3092 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6805(7) 0.4551(6) 0.3199(5) 0.0446(17) Uani 1 1 d . . . . .
C16 C 0.6328(8) 0.2890(6) 0.3441(6) 0.0518(19) Uani 1 1 d . . . . .
H16A H 0.7135 0.2812 0.3826 0.062 Uiso 1 1 calc R U . . .
H16B H 0.6570 0.2702 0.2821 0.062 Uiso 1 1 calc R U . . .
C17 C 0.5198(7) 0.2264(5) 0.3786(5) 0.0467(16) Uani 1 1 d . . . . .
C18 C 0.5340(8) 0.1310(6) 0.3873(5) 0.0500(17) Uani 1 1 d . . . . .
H18 H 0.6173 0.1019 0.3723 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4281(8) 0.0763(7) 0.4177(5) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.4366 0.0097 0.4230 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3067(9) 0.1226(7) 0.4406(6) 0.057(2) Uani 1 1 d . . . . .
H20 H 0.2320 0.0877 0.4628 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2988(9) 0.2175(7) 0.4306(5) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.2167 0.2482 0.4455 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 1.849(5) . ?
Co N1 1.868(6) . ?
Co N2 1.908(7) . ?
Co N6 1.954(7) . ?
Co N3 1.971(6) . ?
Co O2 1.989(5) . ?
O1 C1 1.397(10) . ?
O2 C15 1.386(9) . ?
O2 C16 1.420(10) . ?
N1 C9 1.276(9) . ?
N1 C2 1.491(9) . ?
N2 C21 1.349(10) . ?
N2 C17 1.359(10) . ?
N3 N4 1.190(9) . ?
N4 N5 1.145(10) . ?
N6 N7 1.173(12) . ?
N7 N8 1.190(14) . ?
C1 C2 1.534(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(11) . ?
C2 H2 0.99(5) . ?
C3 C8 1.393(11) . ?
C3 C4 1.397(11) . ?
C4 C5 1.386(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.466(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(11) . ?
C10 C15 1.394(12) . ?
C11 C12 1.401(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.350(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C14 H14 0.9500 . ?
C16 C17 1.519(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.364(11) . ?
C18 C19 1.382(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(12) . ?
C20 H20 0.9500 . ?
C21 H21 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
O1 Co N1 87.6(3) . . ?
O1 Co N2 92.9(3) . . ?
N1 Co N2 178.5(2) . . ?
O1 Co N6 93.3(3) . . ?
N1 Co N6 89.7(3) . . ?
N2 Co N6 88.9(3) . . ?
O1 Co N3 94.0(2) . . ?
N1 Co N3 89.4(3) . . ?
N2 Co N3 92.0(3) . . ?
N6 Co N3 172.6(3) . . ?
O1 Co O2 176.9(3) . . ?
N1 Co O2 95.4(2) . . ?
N2 Co O2 84.0(3) . . ?
N6 Co O2 86.9(3) . . ?
N3 Co O2 85.9(3) . . ?
C1 O1 Co 109.0(4) . . ?
C15 O2 C16 119.6(6) . . ?
C15 O2 Co 126.2(5) . . ?
C16 O2 Co 114.2(4) . . ?
C9 N1 C2 122.3(6) . . ?
C9 N1 Co 125.6(5) . . ?
C2 N1 Co 112.2(5) . . ?
C21 N2 C17 118.7(7) . . ?
C21 N2 Co 125.9(6) . . ?
C17 N2 Co 115.3(5) . . ?
N4 N3 Co 120.5(5) . . ?
N5 N4 N3 177.8(7) . . ?
N7 N6 Co 118.2(7) . . ?
N6 N7 N8 175.1(11) . . ?
O1 C1 C2 110.0(6) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 115.1(6) . . ?
N1 C2 C1 103.1(6) . . ?
C3 C2 C1 111.8(6) . . ?
N1 C2 H2 109(3) . . ?
C3 C2 H2 109(3) . . ?
C1 C2 H2 109(3) . . ?
C8 C3 C4 118.6(8) . . ?
C8 C3 C2 121.0(7) . . ?
C4 C3 C2 120.3(7) . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.3(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.2(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 121.0(8) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N1 C9 C10 126.5(8) . . ?
N1 C9 H9 116.7 . . ?
C10 C9 H9 116.7 . . ?
C11 C10 C15 117.6(7) . . ?
C11 C10 C9 114.9(7) . . ?
C15 C10 C9 127.5(7) . . ?
C10 C11 C12 121.8(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 118.2(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 122.8(8) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 118.0(8) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
O2 C15 C14 119.8(7) . . ?
O2 C15 C10 118.7(7) . . ?
C14 C15 C10 121.5(7) . . ?
O2 C16 C17 109.7(6) . . ?
O2 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
O2 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N2 C17 C18 121.2(7) . . ?
N2 C17 C16 116.6(7) . . ?
C18 C17 C16 122.2(7) . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 117.9(8) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 118.9(9) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N2 C21 C20 122.8(8) . . ?
N2 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?

_refine_diff_density_max         0.915
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_f_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2096736'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;Panskura Banamali College, Vidyasagar University
India
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N2 O'
_chemical_formula_weight         352.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   30.26(3)
_cell_length_b                   4.659(5)
_cell_length_c                   26.69(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.87(2)
_cell_angle_gamma                90
_cell_volume                     3618(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    532
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15501
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.799
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3481
_reflns_number_gt                2257
_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)+(0.0826P)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         3481
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
O1 O 0.58175(4) 0.2961(4) 0.35808(6) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.68946(6) 0.6150(4) 0.46050(7) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.47530(6) -0.0807(4) 0.34047(8) 0.0360(5) Uani 1 1 d . . . . .
C1 C 0.45777(7) -0.2699(6) 0.36737(10) 0.0400(7) Uani 1 1 d . . . . .
H1 H 0.426969 -0.330673 0.352668 0.048 Uiso 1 1 calc R U . . .
C2 C 0.48105(8) -0.3832(6) 0.41479(10) 0.0429(7) Uani 1 1 d . . . . .
H2 H 0.466872 -0.517508 0.432254 0.051 Uiso 1 1 calc R U . . .
C3 C 0.52576(8) -0.2947(7) 0.43610(11) 0.0486(7) Uani 1 1 d . . . . .
H3 H 0.543229 -0.367837 0.468748 0.058 Uiso 1 1 calc R U . . .
C4 C 0.54472(8) -0.0983(6) 0.40926(10) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.575461 -0.034646 0.423288 0.049 Uiso 1 1 calc R U . . .
C5 C 0.51866(7) 0.0054(5) 0.36177(9) 0.0302(6) Uani 1 1 d . . . . .
C6 C 0.53636(6) 0.2166(5) 0.32982(9) 0.0303(6) Uani 1 1 d . . . . .
H6A H 0.536604 0.129613 0.296047 0.036 Uiso 1 1 calc R U . . .
H6B H 0.516312 0.388247 0.322811 0.036 Uiso 1 1 calc R U . . .
C7 C 0.60405(7) 0.5005(5) 0.33737(9) 0.0276(5) Uani 1 1 d . . . . .
C8 C 0.64615(6) 0.5954(5) 0.37092(8) 0.0260(5) Uani 1 1 d . . . . .
C9 C 0.67065(7) 0.8064(5) 0.35299(9) 0.0306(6) Uani 1 1 d . . . . .
H9 H 0.699233 0.869728 0.375007 0.037 Uiso 1 1 calc R U . . .
C10 C 0.65447(7) 0.9260(5) 0.30401(9) 0.0325(6) Uani 1 1 d . . . . .
H10 H 0.671614 1.070771 0.292623 0.039 Uiso 1 1 calc R U . . .
C11 C 0.61287(7) 0.8323(5) 0.27165(9) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.601506 0.913300 0.237899 0.039 Uiso 1 1 calc R U . . .
C12 C 0.58779(7) 0.6213(5) 0.28826(9) 0.0320(6) Uani 1 1 d . . . . .
H12 H 0.559299 0.559129 0.265867 0.038 Uiso 1 1 calc R U . . .
C13 C 0.66336(6) 0.4707(5) 0.42337(8) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.654916 0.280457 0.429657 0.033 Uiso 1 1 calc R U . . .
C14 C 0.70403(7) 0.4683(5) 0.51072(8) 0.0293(6) Uani 1 1 d . . . . .
H14A H 0.737458 0.496853 0.525795 0.035 Uiso 1 1 calc R U . . .
H14B H 0.698393 0.259809 0.505306 0.035 Uiso 1 1 calc R U . . .
C15 C 0.67878(6) 0.5775(5) 0.54885(8) 0.0263(5) Uani 1 1 d . . . . .
C16 C 0.64406(7) 0.7749(5) 0.53433(9) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.635643 0.846015 0.499647 0.039 Uiso 1 1 calc R U . . .
C17 C 0.62054(7) 0.8747(5) 0.56989(10) 0.0342(6) Uani 1 1 d . . . . .
H17 H 0.596784 1.013099 0.559053 0.041 Uiso 1 1 calc R U . . .
C18 C 0.63169(7) 0.7739(5) 0.61949(9) 0.0321(6) Uani 1 1 d . . . . .
H18 H 0.615595 0.842499 0.643052 0.039 Uiso 1 1 calc R U . . .
C19 C 0.66707(7) 0.5673(5) 0.63662(9) 0.0280(5) Uani 1 1 d . . . . .
C20 C 0.67918(7) 0.4576(5) 0.68792(9) 0.0322(6) Uani 1 1 d . . . . .
H20 H 0.663462 0.524807 0.711962 0.039 Uiso 1 1 calc R U . . .
C21 C 0.71299(7) 0.2570(5) 0.70362(9) 0.0331(6) Uani 1 1 d . . . . .
H21 H 0.720595 0.185846 0.738291 0.040 Uiso 1 1 calc R U . . .
C22 C 0.73658(7) 0.1555(5) 0.66852(9) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.760139 0.016039 0.679601 0.038 Uiso 1 1 calc R U . . .
C23 C 0.72586(6) 0.2562(5) 0.61868(9) 0.0293(6) Uani 1 1 d . . . . .
H23 H 0.742051 0.184610 0.595425 0.035 Uiso 1 1 calc R U . . .
C24 C 0.69095(6) 0.4660(5) 0.60074(8) 0.0256(5) Uani 1 1 d . . . . .


_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
O1 C7 1.368(3) . ?
O1 C6 1.423(3) . ?
N2 C13 1.276(3) . ?
N2 C14 1.461(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.341(3) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.494(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.387(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.392(3) . ?
C8 C13 1.473(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.370(3) . ?
C15 C24 1.429(3) . ?
C16 C17 1.411(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(3) . ?
C19 C24 1.428(3) . ?
C20 C21 1.364(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(3) . ?
C23 H23 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
C7 O1 C6 118.55(18) . . ?
C13 N2 C14 115.7(2) . . ?
C1 N1 C5 117.1(2) . . ?
N1 C1 C2 124.7(2) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 117.6(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 123.3(2) . . ?
O1 C6 C5 108.27(19) . . ?
O1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 C12 125.27(19) . . ?
O1 C7 C8 114.9(2) . . ?
C12 C7 C8 119.8(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C13 121.46(19) . . ?
C7 C8 C13 120.1(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
N2 C13 C8 120.9(2) . . ?
N2 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N2 C14 C15 112.18(19) . . ?
N2 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C24 119.5(2) . . ?
C16 C15 C14 121.5(2) . . ?
C24 C15 C14 119.0(2) . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 122.0(2) . . ?
C20 C19 C24 119.0(2) . . ?
C18 C19 C24 118.9(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 117.8(2) . . ?
C23 C24 C15 123.1(2) . . ?
C19 C24 C15 119.0(2) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.073

