# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_100K
_database_code_depnum_ccdc_archive 'CCDC 2253955'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.777(3)
_cell_length_b                   10.2704(15)
_cell_length_c                   16.306(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.520(5)
_cell_angle_gamma                90
_cell_volume                     3352.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9154
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.37

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42019
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4175
_reflns_number_gt                3712
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0302P)²+4.1002P] 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         4175
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Co1 Co 0.57771(2) 0.75748(2) 0.69272(2) 0.00842(6) Uani 1 1 d . . . . .
O2 O 0.44720(4) -0.07946(9) 0.75518(6) 0.01274(18) Uani 1 1 d . . . . .
O1 O 0.55203(5) 0.59319(9) 0.74212(6) 0.01396(19) Uani 1 1 d . . . . .
O3 O 0.62391(5) 0.64947(9) 0.60692(6) 0.01384(19) Uani 1 1 d . . . . .
O4 O 0.63594(5) 0.86147(9) 0.62216(6) 0.01446(19) Uani 1 1 d . . . . .
N1 N 0.48985(6) 0.75962(10) 0.58868(7) 0.0123(2) Uani 1 1 d . . . . .
N2 N 0.17132(6) 0.74743(10) 0.28934(7) 0.0127(2) Uani 1 1 d . . . . .
C6 C 0.500000 -0.02415(17) 0.750000 0.0104(3) Uani 1 2 d S T P . .
C7 C 0.64997(7) 0.75481(12) 0.59295(8) 0.0127(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.53815(17) 0.750000 0.0114(3) Uani 1 2 d S T P . .
C11 C 0.36812(7) 0.75311(12) 0.46162(9) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.30086(7) 0.74974(12) 0.39994(9) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.40374(7) 0.63936(13) 0.48970(8) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.387291 0.557527 0.465938 0.018 Uiso 1 1 calc R U . . .
C14 C 0.45721(7) 0.86913(13) 0.55804(8) 0.0142(3) Uani 1 1 d . . . . .
H14 H 0.476380 0.950050 0.580140 0.017 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.12168(17) 0.750000 0.0119(3) Uani 1 2 d S T P . .
C2 C 0.500000 0.39203(17) 0.750000 0.0121(3) Uani 1 2 d S T P . .
C19 C 0.27563(7) 0.85692(13) 0.34920(9) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.302167 0.932741 0.351039 0.020 Uiso 1 1 calc R U . . .
C8 C 0.70110(7) 0.75284(12) 0.54369(9) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.46362(6) 0.64713(13) 0.55287(8) 0.0140(3) Uani 1 1 d . . . . .
H13 H 0.487243 0.568759 0.571710 0.017 Uiso 1 1 calc R U . . .
C15 C 0.39677(7) 0.87051(13) 0.49564(8) 0.0151(3) Uani 1 1 d . . . . .
H15 H 0.375201 0.950698 0.476356 0.018 Uiso 1 1 calc R U . . .
C20 C 0.21123(7) 0.85164(13) 0.29591(9) 0.0164(3) Uani 1 1 d . . . . .
H20 H 0.194518 0.925949 0.262240 0.020 Uiso 1 1 calc R U . . .
C9 C 0.69164(7) 0.67779(14) 0.47059(9) 0.0188(3) Uani 1 1 d . . . . .
H9 H 0.651840 0.628506 0.450468 0.023 Uiso 1 1 calc R U . . .
C4 C 0.44837(7) 0.18940(13) 0.77039(9) 0.0165(3) Uani 1 1 d . . . . .
H4 H 0.413076 0.143115 0.784176 0.020 Uiso 1 1 calc R U . . .
C3 C 0.44841(7) 0.32429(13) 0.77060(9) 0.0170(3) Uani 1 1 d . . . . .
H3 H 0.413266 0.370526 0.784776 0.020 Uiso 1 1 calc R U . . .
C17 C 0.25976(7) 0.64106(14) 0.39276(9) 0.0204(3) Uani 1 1 d . . . . .
H17 H 0.275110 0.565363 0.425676 0.025 Uiso 1 1 calc R U . . .
C18 C 0.19608(7) 0.64395(14) 0.33711(9) 0.0186(3) Uani 1 1 d . . . . .
H18 H 0.168815 0.568660 0.332815 0.022 Uiso 1 1 calc R U . . .
C10 C 0.74056(7) 0.67510(14) 0.42710(9) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.734206 0.623779 0.377094 0.023 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 O1 2.0025(10) . ?
Co1 O2 2.0073(9) 2_666 ?
Co1 N1 2.1339(12) . ?
Co1 N2 2.1511(12) 8_566 ?
Co1 O4 2.1619(10) . ?
Co1 O3 2.1974(9) . ?
Co1 C7 2.4918(14) . ?
O2 C6 1.2582(12) . ?
O1 C1 1.2566(12) . ?
O3 C7 1.2576(16) . ?
O4 C7 1.2594(16) . ?
N1 C14 1.3391(17) . ?
N1 C13 1.3425(16) . ?
N2 C18 1.3366(17) . ?
N2 C20 1.3406(17) . ?
C6 C5 1.498(2) . ?
C7 C8 1.4936(19) . ?
C1 C2 1.501(2) . ?
C11 C15 1.3925(18) . ?
C11 C12 1.3932(18) . ?
C11 C16 1.4877(19) . ?
C16 C17 1.3912(18) . ?
C16 C19 1.3926(18) . ?
C12 C13 1.3890(18) . ?
C14 C15 1.3888(18) . ?
C5 C4 1.3913(16) 2_656 ?
C5 C4 1.3913(16) . ?
C2 C3 1.3923(16) . ?
C2 C3 1.3923(16) 2_656 ?
C19 C20 1.3878(18) . ?
C8 C9 1.3886(19) . ?
C8 C10 1.3910(19) 7_666 ?
C9 C10 1.3865(19) . ?
C4 C3 1.3854(19) . ?
C17 C18 1.3902(18) . ?

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 Co1 O2 113.96(4) . 2_666 ?
O1 Co1 N1 93.74(4) . . ?
O2 Co1 N1 93.75(4) 2_666 . ?
O1 Co1 N2 88.38(4) . 8_566 ?
O2 Co1 N2 89.69(4) 2_666 8_566 ?
N1 Co1 N2 174.84(4) . 8_566 ?
O1 Co1 O4 151.35(4) . . ?
O2 Co1 O4 93.29(4) 2_666 . ?
N1 Co1 O4 93.06(4) . . ?
N2 Co1 O4 82.88(4) 8_566 . ?
O1 Co1 O3 92.27(4) . . ?
O2 Co1 O3 153.72(4) 2_666 . ?
N1 Co1 O3 85.73(4) . . ?
N2 Co1 O3 89.48(4) 8_566 . ?
O4 Co1 O3 60.56(4) . . ?
O1 Co1 C7 121.69(4) . . ?
O2 Co1 C7 123.64(4) 2_666 . ?
N1 Co1 C7 91.02(5) . . ?
N2 Co1 C7 83.87(5) 8_566 . ?
O4 Co1 C7 30.36(4) . . ?
O3 Co1 C7 30.29(4) . . ?
C6 O2 Co1 137.16(9) . 2_646 ?
C1 O1 Co1 138.52(9) . . ?
C7 O3 Co1 87.92(8) . . ?
C7 O4 Co1 89.47(8) . . ?
C14 N1 C13 117.02(12) . . ?
C14 N1 Co1 123.05(9) . . ?
C13 N1 Co1 119.89(9) . . ?
C18 N2 C20 117.05(12) . . ?
C18 N2 Co1 122.67(9) . 8_465 ?
C20 N2 Co1 119.73(9) . 8_465 ?
O2 C6 O2 126.32(17) . 2_656 ?
O2 C6 C5 116.84(8) . . ?
O2 C6 C5 116.84(8) 2_656 . ?
O3 C7 O4 121.69(12) . . ?
O3 C7 C8 119.23(11) . . ?
O4 C7 C8 119.02(11) . . ?
O3 C7 Co1 61.80(7) . . ?
O4 C7 Co1 60.17(7) . . ?
C8 C7 Co1 172.23(10) . . ?
O1 C1 O1 126.53(17) . 2_656 ?
O1 C1 C2 116.74(8) . . ?
O1 C1 C2 116.74(8) 2_656 . ?
C15 C11 C12 117.53(12) . . ?
C15 C11 C16 120.90(11) . . ?
C12 C11 C16 121.53(11) . . ?
C17 C16 C19 117.34(12) . . ?
C17 C16 C11 121.33(12) . . ?
C19 C16 C11 121.30(12) . . ?
C13 C12 C11 119.16(12) . . ?
N1 C14 C15 123.39(12) . . ?
C4 C5 C4 120.02(17) 2_656 . ?
C4 C5 C6 119.99(9) 2_656 . ?
C4 C5 C6 119.99(9) . . ?
C3 C2 C3 120.04(17) . 2_656 ?
C3 C2 C1 119.98(8) . . ?
C3 C2 C1 119.98(8) 2_656 . ?
C20 C19 C16 119.19(12) . . ?
C9 C8 C10 119.97(13) . 7_666 ?
C9 C8 C7 120.77(12) . . ?
C10 C8 C7 119.25(12) 7_666 . ?
N1 C13 C12 123.42(12) . . ?
C14 C15 C11 119.30(12) . . ?
N2 C20 C19 123.60(12) . . ?
C10 C9 C8 119.69(13) . . ?
C3 C4 C5 120.03(13) . . ?
C4 C3 C2 119.94(13) . . ?
C18 C17 C16 119.56(13) . . ?
N2 C18 C17 123.24(13) . . ?
C9 C10 C8 120.34(13) . 7_666 ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 2253956'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.720(3)
_cell_length_b                   10.2647(14)
_cell_length_c                   16.365(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.495(5)
_cell_angle_gamma                90
_cell_volume                     3354.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.35

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.048
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42235
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4177
_reflns_number_gt                3670
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0337P)²+3.5128P] 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         4177
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_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 0.57764(2) 0.75787(2) 0.69247(2) 0.01123(7) Uani 1 1 d . . . . .
O2 O 0.44744(5) -0.07888(9) 0.75603(6) 0.01689(19) Uani 1 1 d . . . . .
O1 O 0.55189(5) 0.59365(9) 0.74158(6) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.62416(5) 0.64945(9) 0.60732(6) 0.0188(2) Uani 1 1 d . . . . .
O4 O 0.63609(5) 0.86128(10) 0.62212(6) 0.0198(2) Uani 1 1 d . . . . .
N1 N 0.48961(6) 0.75955(10) 0.58874(8) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.17132(6) 0.74685(10) 0.28910(8) 0.0171(2) Uani 1 1 d . . . . .
C6 C 0.500000 -0.02360(17) 0.750000 0.0136(3) Uani 1 2 d S T P . .
C7 C 0.65016(7) 0.75462(12) 0.59310(9) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.53877(17) 0.750000 0.0149(3) Uani 1 2 d S T P . .
C11 C 0.36786(7) 0.75288(12) 0.46184(9) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.30079(7) 0.74956(12) 0.40009(9) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.40362(7) 0.63948(14) 0.49003(9) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.387213 0.557525 0.466403 0.024 Uiso 1 1 calc R U . . .
C14 C 0.45686(7) 0.86903(13) 0.55808(9) 0.0192(3) Uani 1 1 d . . . . .
H14 H 0.475969 0.950041 0.580187 0.023 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.12216(18) 0.750000 0.0153(3) Uani 1 2 d S T P . .
C2 C 0.500000 0.39273(17) 0.750000 0.0159(4) Uani 1 2 d S T P . .
C19 C 0.27522(7) 0.85678(14) 0.35005(9) 0.0236(3) Uani 1 1 d . . . . .
H19 H 0.301585 0.933150 0.352561 0.028 Uiso 1 1 calc R U . . .
C8 C 0.70128(8) 0.75285(13) 0.54381(10) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.46343(7) 0.64725(13) 0.55292(9) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.487144 0.568839 0.571635 0.023 Uiso 1 1 calc R U . . .
C15 C 0.39655(7) 0.87034(14) 0.49581(9) 0.0203(3) Uani 1 1 d . . . . .
H15 H 0.374978 0.950566 0.476469 0.024 Uiso 1 1 calc R U . . .
C20 C 0.21097(7) 0.85147(14) 0.29646(10) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.194193 0.926064 0.263183 0.028 Uiso 1 1 calc R U . . .
C9 C 0.69120(8) 0.67916(16) 0.47043(10) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.651044 0.630662 0.450195 0.032 Uiso 1 1 calc R U . . .
C4 C 0.44856(7) 0.18991(14) 0.77089(10) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.413341 0.143702 0.785116 0.027 Uiso 1 1 calc R U . . .
C3 C 0.44866(7) 0.32498(14) 0.77095(10) 0.0231(3) Uani 1 1 d . . . . .
H3 H 0.413542 0.371252 0.785365 0.028 Uiso 1 1 calc R U . . .
C17 C 0.26002(8) 0.64034(15) 0.39162(10) 0.0290(4) Uani 1 1 d . . . . .
H17 H 0.275595 0.564139 0.423796 0.035 Uiso 1 1 calc R U . . .
C18 C 0.19637(7) 0.64294(15) 0.33589(10) 0.0264(3) Uani 1 1 d . . . . .
H18 H 0.169342 0.567050 0.330840 0.032 Uiso 1 1 calc R U . . .
C10 C 0.74001(8) 0.67669(16) 0.42682(10) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.733210 0.626419 0.376494 0.033 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 O1 2.0003(10) . ?
Co1 O2 2.0056(10) 2_666 ?
Co1 N1 2.1340(12) . ?
Co1 N2 2.1518(12) 8_566 ?
Co1 O4 2.1594(10) . ?
Co1 O3 2.1970(10) . ?
Co1 C7 2.4916(14) . ?
O2 C6 1.2551(12) . ?
O1 C1 1.2537(12) . ?
O3 C7 1.2557(16) . ?
O4 C7 1.2583(16) . ?
N1 C14 1.3392(17) . ?
N1 C13 1.3405(17) . ?
N2 C18 1.3345(18) . ?
N2 C20 1.3379(18) . ?
C6 C5 1.496(2) . ?
C7 C8 1.493(2) . ?
C1 C2 1.499(2) . ?
C11 C12 1.3907(18) . ?
C11 C15 1.3926(18) . ?
C11 C16 1.484(2) . ?
C16 C17 1.3882(19) . ?
C16 C19 1.3895(19) . ?
C12 C13 1.3856(18) . ?
C14 C15 1.3856(18) . ?
C5 C4 1.3896(16) 2_656 ?
C5 C4 1.3897(16) . ?
C2 C3 1.3883(16) 2_656 ?
C2 C3 1.3884(16) . ?
C19 C20 1.3859(19) . ?
C8 C10 1.386(2) 7_666 ?
C8 C9 1.387(2) . ?
C9 C10 1.385(2) . ?
C4 C3 1.386(2) . ?
C17 C18 1.3890(19) . ?

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 Co1 O2 114.10(4) . 2_666 ?
O1 Co1 N1 93.63(4) . . ?
O2 Co1 N1 93.73(4) 2_666 . ?
O1 Co1 N2 88.33(4) . 8_566 ?
O2 Co1 N2 89.66(4) 2_666 8_566 ?
N1 Co1 N2 175.00(5) . 8_566 ?
O1 Co1 O4 151.19(4) . . ?
O2 Co1 O4 93.36(4) 2_666 . ?
N1 Co1 O4 93.09(4) . . ?
N2 Co1 O4 83.03(4) 8_566 . ?
O1 Co1 O3 92.13(4) . . ?
O2 Co1 O3 153.72(4) 2_666 . ?
N1 Co1 O3 85.77(4) . . ?
N2 Co1 O3 89.56(4) 8_566 . ?
O4 Co1 O3 60.49(4) . . ?
O1 Co1 C7 121.53(4) . . ?
O2 Co1 C7 123.69(4) 2_666 . ?
N1 Co1 C7 90.99(5) . . ?
N2 Co1 C7 84.07(5) 8_566 . ?
O4 Co1 C7 30.33(4) . . ?
O3 Co1 C7 30.24(4) . . ?
C6 O2 Co1 137.60(9) . 2_646 ?
C1 O1 Co1 138.73(9) . . ?
C7 O3 Co1 87.97(8) . . ?
C7 O4 Co1 89.60(8) . . ?
C14 N1 C13 116.90(12) . . ?
C14 N1 Co1 123.00(9) . . ?
C13 N1 Co1 120.06(9) . . ?
C18 N2 C20 117.04(12) . . ?
C18 N2 Co1 122.67(9) . 8_465 ?
C20 N2 Co1 119.72(9) . 8_465 ?
O2 C6 O2 126.24(17) 2_656 . ?
O2 C6 C5 116.88(8) 2_656 . ?
O2 C6 C5 116.88(8) . . ?
O3 C7 O4 121.60(13) . . ?
O3 C7 C8 119.41(12) . . ?
O4 C7 C8 118.93(12) . . ?
O3 C7 Co1 61.79(7) . . ?
O4 C7 Co1 60.07(7) . . ?
C8 C7 Co1 172.40(11) . . ?
O1 C1 O1 126.59(17) 2_656 . ?
O1 C1 C2 116.71(9) 2_656 . ?
O1 C1 C2 116.71(9) . . ?
C12 C11 C15 117.35(13) . . ?
C12 C11 C16 121.71(12) . . ?
C15 C11 C16 120.91(12) . . ?
C17 C16 C19 117.05(13) . . ?
C17 C16 C11 121.37(12) . . ?
C19 C16 C11 121.55(12) . . ?
C13 C12 C11 119.32(13) . . ?
N1 C14 C15 123.43(13) . . ?
C4 C5 C4 119.94(18) 2_656 . ?
C4 C5 C6 120.03(9) 2_656 . ?
C4 C5 C6 120.03(9) . . ?
C3 C2 C3 119.87(17) 2_656 . ?
C3 C2 C1 120.06(9) 2_656 . ?
C3 C2 C1 120.06(9) . . ?
C20 C19 C16 119.49(13) . . ?
C10 C8 C9 119.99(13) 7_666 . ?
C10 C8 C7 119.34(13) 7_666 . ?
C9 C8 C7 120.65(13) . . ?
N1 C13 C12 123.47(13) . . ?
C14 C15 C11 119.35(13) . . ?
N2 C20 C19 123.47(13) . . ?
C10 C9 C8 119.62(14) . . ?
C3 C4 C5 119.97(13) . . ?
C4 C3 C2 120.13(13) . . ?
C16 C17 C18 119.72(14) . . ?
N2 C18 C17 123.20(14) . . ?
C9 C10 C8 120.39(14) . 7_666 ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 2253957'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.676(3)
_cell_length_b                   10.2639(13)
_cell_length_c                   16.439(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.457(4)
_cell_angle_gamma                90
_cell_volume                     3362.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.29

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42334
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4186
_reflns_number_gt                3593
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0371P)²+4.3758P] 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         4186
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_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 0.57762(2) 0.75785(2) 0.69231(2) 0.01418(8) Uani 1 1 d . . . . .
O2 O 0.44764(5) -0.07856(10) 0.75699(7) 0.0216(2) Uani 1 1 d . . . . .
O1 O 0.55176(6) 0.59370(10) 0.74104(7) 0.0238(2) Uani 1 1 d . . . . .
O3 O 0.62486(6) 0.64914(11) 0.60814(7) 0.0249(2) Uani 1 1 d . . . . .
O4 O 0.63597(6) 0.86086(11) 0.62173(8) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.48928(7) 0.75916(12) 0.58897(9) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.17129(7) 0.74629(12) 0.28900(9) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.500000 -0.02344(19) 0.750000 0.0170(4) Uani 1 2 d S T P . .
C7 C 0.65043(8) 0.75420(15) 0.59340(10) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.500000 0.5387(2) 0.750000 0.0187(4) Uani 1 2 d S T P . .
C11 C 0.36775(8) 0.75273(14) 0.46237(11) 0.0223(3) Uani 1 1 d . . . . .
C16 C 0.30055(8) 0.74935(14) 0.40035(11) 0.0237(3) Uani 1 1 d . . . . .
C12 C 0.40332(8) 0.63941(16) 0.49075(11) 0.0266(3) Uani 1 1 d . . . . .
H12 H 0.386804 0.557401 0.467409 0.032 Uiso 1 1 calc R U . . .
C14 C 0.45677(8) 0.86863(16) 0.55815(10) 0.0252(3) Uani 1 1 d . . . . .
H14 H 0.476077 0.949612 0.579959 0.030 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1223(2) 0.750000 0.0190(4) Uani 1 2 d S T P . .
C2 C 0.500000 0.3928(2) 0.750000 0.0196(4) Uani 1 2 d S T P . .
C19 C 0.27465(9) 0.85714(17) 0.35195(12) 0.0335(4) Uani 1 1 d . . . . .
H19 H 0.300669 0.934255 0.355516 0.040 Uiso 1 1 calc R U . . .
C8 C 0.70141(9) 0.75242(15) 0.54393(11) 0.0246(3) Uani 1 1 d . . . . .
C13 C 0.46308(8) 0.64719(16) 0.55339(11) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.486769 0.568747 0.572107 0.030 Uiso 1 1 calc R U . . .
C15 C 0.39639(8) 0.87008(16) 0.49603(11) 0.0268(3) Uani 1 1 d . . . . .
H15 H 0.374837 0.950324 0.476700 0.032 Uiso 1 1 calc R U . . .
C20 C 0.21034(9) 0.85156(17) 0.29816(12) 0.0339(4) Uani 1 1 d . . . . .
H20 H 0.193198 0.926940 0.266102 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69067(10) 0.6819(2) 0.47006(13) 0.0391(5) Uani 1 1 d . . . . .
H9 H 0.649985 0.635048 0.449354 0.047 Uiso 1 1 calc R U . . .
C4 C 0.44895(8) 0.19014(16) 0.77154(12) 0.0283(4) Uani 1 1 d . . . . .
H4 H 0.413897 0.143908 0.786253 0.034 Uiso 1 1 calc R U . . .
C3 C 0.44893(9) 0.32505(16) 0.77168(12) 0.0290(4) Uani 1 1 d . . . . .
H3 H 0.413956 0.371246 0.786606 0.035 Uiso 1 1 calc R U . . .
C17 C 0.26059(9) 0.63911(18) 0.38951(14) 0.0412(5) Uani 1 1 d . . . . .
H17 H 0.276633 0.561848 0.420075 0.049 Uiso 1 1 calc R U . . .
C18 C 0.19692(9) 0.64190(18) 0.33375(13) 0.0369(5) Uani 1 1 d . . . . .
H18 H 0.170356 0.565141 0.327324 0.044 Uiso 1 1 calc R U . . .
C10 C 0.73920(10) 0.6796(2) 0.42617(13) 0.0404(5) Uani 1 1 d . . . . .
H10 H 0.731719 0.631079 0.375286 0.048 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 O1 1.9986(11) . ?
Co1 O2 2.0047(11) 2_666 ?
Co1 N1 2.1375(14) . ?
Co1 N2 2.1535(14) 8_566 ?
Co1 O4 2.1599(12) . ?
Co1 O3 2.1986(11) . ?
Co1 C7 2.4931(17) . ?
O2 C6 1.2536(14) . ?
O1 C1 1.2528(14) . ?
O3 C7 1.2526(19) . ?
O4 C7 1.2566(19) . ?
N1 C13 1.337(2) . ?
N1 C14 1.338(2) . ?
N2 C18 1.328(2) . ?
N2 C20 1.333(2) . ?
C6 C5 1.496(3) . ?
C7 C8 1.493(2) . ?
C1 C2 1.498(3) . ?
C11 C12 1.389(2) . ?
C11 C15 1.390(2) . ?
C11 C16 1.489(2) . ?
C16 C17 1.384(2) . ?
C16 C19 1.384(2) . ?
C12 C13 1.384(2) . ?
C14 C15 1.386(2) . ?
C5 C4 1.3868(19) . ?
C5 C4 1.3868(19) 2_656 ?
C2 C3 1.3876(19) . ?
C2 C3 1.3876(19) 2_656 ?
C19 C20 1.388(2) . ?
C8 C9 1.380(3) . ?
C8 C10 1.384(3) 7_666 ?
C9 C10 1.383(3) . ?
C4 C3 1.385(2) . ?
C17 C18 1.390(2) . ?

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 Co1 O2 114.35(5) . 2_666 ?
O1 Co1 N1 93.48(5) . . ?
O2 Co1 N1 93.61(5) 2_666 . ?
O1 Co1 N2 88.37(5) . 8_566 ?
O2 Co1 N2 89.56(5) 2_666 8_566 ?
N1 Co1 N2 175.29(5) . 8_566 ?
O1 Co1 O4 151.08(5) . . ?
O2 Co1 O4 93.33(5) 2_666 . ?
N1 Co1 O4 92.94(5) . . ?
N2 Co1 O4 83.40(5) 8_566 . ?
O1 Co1 O3 92.04(4) . . ?
O2 Co1 O3 153.56(5) 2_666 . ?
N1 Co1 O3 86.09(5) . . ?
N2 Co1 O3 89.52(5) 8_566 . ?
O4 Co1 O3 60.33(5) . . ?
O1 Co1 C7 121.41(5) . . ?
O2 Co1 C7 123.59(5) 2_666 . ?
N1 Co1 C7 91.05(6) . . ?
N2 Co1 C7 84.29(6) 8_566 . ?
O4 Co1 C7 30.27(5) . . ?
O3 Co1 C7 30.14(4) . . ?
C6 O2 Co1 138.00(10) . 2_646 ?
C1 O1 Co1 139.02(11) . . ?
C7 O3 Co1 88.05(9) . . ?
C7 O4 Co1 89.70(10) . . ?
C13 N1 C14 116.89(14) . . ?
C13 N1 Co1 120.20(10) . . ?
C14 N1 Co1 122.89(10) . . ?
C18 N2 C20 116.82(15) . . ?
C18 N2 Co1 122.73(11) . 8_465 ?
C20 N2 Co1 119.86(11) . 8_465 ?
O2 C6 O2 126.35(19) . 2_656 ?
O2 C6 C5 116.82(10) . . ?
O2 C6 C5 116.83(10) 2_656 . ?
O3 C7 O4 121.60(15) . . ?
O3 C7 C8 119.36(14) . . ?
O4 C7 C8 118.99(14) . . ?
O3 C7 Co1 61.81(8) . . ?
O4 C7 Co1 60.04(8) . . ?
C8 C7 Co1 172.71(13) . . ?
O1 C1 O1 126.5(2) 2_656 . ?
O1 C1 C2 116.76(10) 2_656 . ?
O1 C1 C2 116.76(10) . . ?
C12 C11 C15 117.43(15) . . ?
C12 C11 C16 121.64(14) . . ?
C15 C11 C16 120.90(14) . . ?
C17 C16 C19 116.94(15) . . ?
C17 C16 C11 121.55(14) . . ?
C19 C16 C11 121.49(14) . . ?
C13 C12 C11 119.31(15) . . ?
N1 C14 C15 123.43(15) . . ?
C4 C5 C4 119.7(2) . 2_656 ?
C4 C5 C6 120.13(10) . . ?
C4 C5 C6 120.13(10) 2_656 . ?
C3 C2 C3 119.9(2) . 2_656 ?
C3 C2 C1 120.05(10) . . ?
C3 C2 C1 120.05(10) 2_656 . ?
C16 C19 C20 119.42(16) . . ?
C9 C8 C10 119.77(16) . 7_666 ?
C9 C8 C7 120.96(16) . . ?
C10 C8 C7 119.26(16) 7_666 . ?
N1 C13 C12 123.53(15) . . ?
C14 C15 C11 119.23(15) . . ?
N2 C20 C19 123.64(16) . . ?
C8 C9 C10 119.95(17) . . ?
C3 C4 C5 120.20(15) . . ?
C4 C3 C2 119.98(15) . . ?
C16 C17 C18 119.74(16) . . ?
N2 C18 C17 123.38(16) . . ?
C9 C10 C8 120.28(18) . 7_666 ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_250K
_database_code_depnum_ccdc_archive 'CCDC 2253958'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.634(2)
_cell_length_b                   10.2655(12)
_cell_length_c                   16.4990(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.415(4)
_cell_angle_gamma                90
_cell_volume                     3369.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.29

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42653
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4201
_reflns_number_gt                3240
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0412P)²+6.5372P] 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         4201
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT110_250K                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT112_250K                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT113_250K                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m Check 
RESPONSE:  With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise.For 
comparison with other structures at different temperature and calculation of 
thermal expansion coefficient the structure is solved in C2/c space group
;
# end Validation Reply Form

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 0.57766(2) 0.75458(2) 0.69235(2) 0.01829(9) Uani 1 1 d . . . . .
O1 O 0.55182(7) 0.59060(13) 0.74123(10) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.48910(9) 0.75535(15) 0.58935(11) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.5356(2) 0.750000 0.0233(5) Uani 1 2 d S T P . .
O2 O 0.44797(7) -0.08139(13) 0.75813(9) 0.0283(3) Uani 1 1 d . . . . .
N2 N 0.17121(9) 0.74740(15) 0.28938(11) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.500000 0.3899(2) 0.750000 0.0241(5) Uani 1 2 d S T P . .
O3 O 0.62766(8) 0.64668(15) 0.61165(10) 0.0355(4) Uani 1 1 d . . . . .
C3 C 0.44934(11) 0.3224(2) 0.77249(16) 0.0359(5) Uani 1 1 d . . . . .
H3 H 0.414969 0.368153 0.787866 0.043 Uiso 1 1 calc R U . . .
O4 O 0.63385(8) 0.85860(15) 0.61901(10) 0.0364(4) Uani 1 1 d . . . . .
C4 C 0.44926(11) 0.1872(2) 0.77237(16) 0.0353(5) Uani 1 1 d . . . . .
H4 H 0.414772 0.141424 0.787467 0.042 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1198(2) 0.750000 0.0240(5) Uani 1 2 d S T P . .
C6 C 0.500000 -0.0262(2) 0.750000 0.0219(5) Uani 1 2 d S T P . .
C7 C 0.65072(10) 0.75216(19) 0.59391(13) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.70173(11) 0.7511(2) 0.54434(14) 0.0309(4) Uani 1 1 d . . . . .
C9 C 0.68942(17) 0.6875(4) 0.4686(2) 0.0472(10) Uani 0.746(4) 1 d . . P A 1
H9 H 0.648111 0.644964 0.446812 0.057 Uiso 0.746(4) 1 calc R U P A 1
C10 C 0.73767(18) 0.6859(4) 0.4243(2) 0.0476(10) Uani 0.746(4) 1 d . . P A 1
H10 H 0.729163 0.641654 0.372687 0.057 Uiso 0.746(4) 1 calc R U P A 1
C9A C 0.6873(5) 0.8048(10) 0.4654(6) 0.042(2) Uiso 0.254(4) 1 d . . P A 2
H9A H 0.644660 0.840558 0.441096 0.051 Uiso 0.254(4) 1 calc R U P A 2
C10A C 0.7368(5) 0.8058(10) 0.4213(6) 0.042(2) Uiso 0.254(4) 1 d . . P A 2
H10A H 0.727878 0.845563 0.368125 0.050 Uiso 0.254(4) 1 calc R U P A 2
C11 C 0.36740(10) 0.75142(19) 0.46327(13) 0.0285(4) Uani 1 1 d . . . . .
C12 C 0.40148(11) 0.6377(2) 0.49272(14) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.384068 0.556666 0.470623 0.043 Uiso 1 1 calc R U . . .
C13 C 0.46144(11) 0.6441(2) 0.55500(14) 0.0348(5) Uani 1 1 d . . . . .
H13 H 0.483912 0.565753 0.574153 0.042 Uiso 1 1 calc R U . . .
C14 C 0.45792(11) 0.8650(2) 0.55757(14) 0.0334(5) Uani 1 1 d . . . . .
H14 H 0.477963 0.944792 0.578278 0.040 Uiso 1 1 calc R U . . .
C15 C 0.39753(11) 0.8677(2) 0.49565(14) 0.0357(5) Uani 1 1 d . . . . .
H15 H 0.377205 0.947600 0.475791 0.043 Uiso 1 1 calc R U . . .
C16 C 0.29998(11) 0.74934(19) 0.40133(14) 0.0304(4) Uani 1 1 d . . . . .
C17 C 0.26354(14) 0.6377(3) 0.3815(2) 0.0721(11) Uani 1 1 d . . . . .
H17 H 0.281732 0.558033 0.405088 0.087 Uiso 1 1 calc R U . . .
C18 C 0.19956(14) 0.6411(3) 0.3265(2) 0.0644(10) Uani 1 1 d . . . . .
H18 H 0.175256 0.562751 0.315193 0.077 Uiso 1 1 calc R U . . .
C19 C 0.27152(14) 0.8594(3) 0.3602(2) 0.0663(10) Uani 1 1 d . . . . .
H19 H 0.295463 0.938386 0.368346 0.080 Uiso 1 1 calc R U . . .
C20 C 0.20719(14) 0.8542(2) 0.3064(2) 0.0659(10) Uani 1 1 d . . . . .
H20 H 0.188217 0.932033 0.280663 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
Co1 O1 1.9992(14) . ?
Co1 O2 2.0030(14) 2_666 ?
Co1 N1 2.1392(17) . ?
Co1 N2 2.1557(17) 8_566 ?
Co1 O4 2.1667(15) . ?
Co1 O3 2.1895(15) . ?
Co1 C7 2.492(2) . ?
O1 C1 1.2511(18) . ?
N1 C14 1.333(3) . ?
N1 C13 1.334(3) . ?
C1 C2 1.495(3) . ?
O2 C6 1.2520(18) . ?
N2 C18 1.310(3) . ?
N2 C20 1.312(3) . ?
C2 C3 1.385(2) 2_656 ?
C2 C3 1.385(2) . ?
O3 C7 1.248(2) . ?
C3 C4 1.388(3) . ?
O4 C7 1.250(2) . ?
C4 C5 1.384(2) . ?
C5 C6 1.499(3) . ?
C7 C8 1.495(3) . ?
C8 C9A 1.372(10) . ?
C8 C9 1.372(4) . ?
C8 C10A 1.375(10) 7_666 ?
C8 C10 1.380(4) 7_666 ?
C9 C10 1.383(4) . ?
C9A C10A 1.402(14) . ?
C11 C12 1.383(3) . ?
C11 C15 1.385(3) . ?
C11 C16 1.491(3) . ?
C12 C13 1.384(3) . ?
C14 C15 1.386(3) . ?
C16 C17 1.362(3) . ?
C16 C19 1.368(3) . ?
C17 C18 1.390(3) . ?
C19 C20 1.388(3) . ?

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 Co1 O2 114.56(6) . 2_666 ?
O1 Co1 N1 93.47(6) . . ?
O2 Co1 N1 93.36(6) 2_666 . ?
O1 Co1 N2 88.55(6) . 8_566 ?
O2 Co1 N2 89.22(6) 2_666 8_566 ?
N1 Co1 N2 175.73(7) . 8_566 ?
O1 Co1 O4 151.63(6) . . ?
O2 Co1 O4 92.98(6) 2_666 . ?
N1 Co1 O4 91.46(7) . . ?
N2 Co1 O4 85.00(7) 8_566 . ?
O1 Co1 O3 92.22(6) . . ?
O2 Co1 O3 153.05(6) 2_666 . ?
N1 Co1 O3 87.70(7) . . ?
N2 Co1 O3 88.46(7) 8_566 . ?
O4 Co1 O3 60.08(6) . . ?
O1 Co1 C7 121.79(6) . . ?
O2 Co1 C7 123.03(6) 2_666 . ?
N1 Co1 C7 91.10(7) . . ?
N2 Co1 C7 84.64(7) 8_566 . ?
O4 Co1 C7 30.10(6) . . ?
O3 Co1 C7 30.05(6) . . ?
C1 O1 Co1 138.98(14) . . ?
C14 N1 C13 116.66(18) . . ?
C14 N1 Co1 122.46(13) . . ?
C13 N1 Co1 120.86(13) . . ?
O1 C1 O1 126.3(2) . 2_656 ?
O1 C1 C2 116.83(12) . . ?
O1 C1 C2 116.83(12) 2_656 . ?
C6 O2 Co1 138.65(13) . 2_646 ?
C18 N2 C20 116.0(2) . . ?
C18 N2 Co1 122.65(15) . 8_465 ?
C20 N2 Co1 120.73(15) . 8_465 ?
C3 C2 C3 119.9(2) 2_656 . ?
C3 C2 C1 120.05(12) 2_656 . ?
C3 C2 C1 120.05(12) . . ?
C7 O3 Co1 88.53(12) . . ?
C2 C3 C4 120.07(19) . . ?
C7 O4 Co1 89.52(12) . . ?
C5 C4 C3 120.0(2) . . ?
C4 C5 C4 120.0(3) . 2_656 ?
C4 C5 C6 119.99(13) . . ?
C4 C5 C6 119.99(13) 2_656 . ?
O2 C6 O2 126.2(2) . 2_656 ?
O2 C6 C5 116.89(12) . . ?
O2 C6 C5 116.88(12) 2_656 . ?
O3 C7 O4 121.57(19) . . ?
O3 C7 C8 119.33(18) . . ?
O4 C7 C8 119.06(18) . . ?
O3 C7 Co1 61.42(11) . . ?
O4 C7 Co1 60.38(11) . . ?
C8 C7 Co1 172.91(16) . . ?
C9A C8 C10A 120.4(6) . 7_666 ?
C9 C8 C10A 95.7(5) . 7_666 ?
C9 C8 C10 119.6(2) . 7_666 ?
C9A C8 C7 120.7(5) . . ?
C9 C8 C7 121.0(2) . . ?
C10A C8 C7 118.9(5) 7_666 . ?
C10 C8 C7 119.4(2) 7_666 . ?
C8 C9 C10 120.1(3) . . ?
C8 C10 C9 120.3(3) 7_666 . ?
C8 C9A C10A 119.5(9) . . ?
C8 C10A C9A 120.1(9) 7_666 . ?
C12 C11 C15 117.24(19) . . ?
C12 C11 C16 121.55(17) . . ?
C15 C11 C16 121.18(18) . . ?
C11 C12 C13 119.43(19) . . ?
N1 C13 C12 123.60(19) . . ?
N1 C14 C15 123.51(19) . . ?
C11 C15 C14 119.39(19) . . ?
C17 C16 C19 116.1(2) . . ?
C17 C16 C11 122.11(19) . . ?
C19 C16 C11 121.83(19) . . ?
C16 C17 C18 120.2(2) . . ?
N2 C18 C17 123.7(2) . . ?
C16 C19 C20 119.8(2) . . ?
N2 C20 C19 124.0(2) . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_400K
_database_code_depnum_ccdc_archive 'CCDC 2253961'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.439(3)
_cell_length_b                   10.2687(17)
_cell_length_c                   16.814(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.349(6)
_cell_angle_gamma                90
_cell_volume                     3403.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    396(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.18

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38018
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3499
_reflns_number_gt                1773
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0498P)²+2.2242P] 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         3499
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT110_400K                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT112_400K                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT113_400K                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m Check 
RESPONSE:  With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise.For 
comparison with other structures at different temperature and calculation of 
thermal expansion coefficient the structure is solved in C2/c space group
;
# end Validation Reply Form

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 0.57743(2) 0.75048(5) 0.69125(2) 0.02811(12) Uani 1 1 d . . . . .
O1 O 0.55112(11) 0.5861(2) 0.73889(14) 0.0449(7) Uani 1 1 d . . . . .
N1 N 0.48765(9) 0.7504(3) 0.58988(11) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.5322(4) 0.750000 0.0340(13) Uani 1 2 d S T P . .
O2 O 0.44871(11) -0.0851(2) 0.76151(14) 0.0449(7) Uani 1 1 d . . . . .
N2 N 0.17145(9) 0.7492(3) 0.28791(12) 0.0417(4) Uani 1 1 d . . . . .
C2 C 0.500000 0.3860(4) 0.750000 0.0379(13) Uani 1 2 d S T P . .
O3 O 0.63118(12) 0.6448(2) 0.61539(16) 0.0556(8) Uani 1 1 d . . . . .
C3 C 0.45034(19) 0.3177(3) 0.7741(2) 0.0527(11) Uani 1 1 d . . . . .
H3 H 0.416688 0.362648 0.790641 0.063 Uiso 1 1 calc R U . . .
O4 O 0.63194(12) 0.8556(2) 0.61607(16) 0.0538(7) Uani 1 1 d . . . . .
C4 C 0.4501(2) 0.1830(3) 0.7739(3) 0.0554(12) Uani 1 1 d . . . . .
H4 H 0.416291 0.137733 0.789971 0.066 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1163(4) 0.750000 0.0362(13) Uani 1 2 d S T P . .
C6 C 0.500000 -0.0292(4) 0.750000 0.0343(13) Uani 1 2 d S T P . .
C7 C 0.65118(12) 0.7500(5) 0.59431(14) 0.0426(5) Uani 1 1 d . . . . .
C8 C 0.70211(13) 0.7503(5) 0.54453(16) 0.0473(6) Uani 1 1 d . . . . .
C9A C 0.6876(6) 0.8038(19) 0.4676(7) 0.066(4) Uani 0.474(16) 1 d . . P A 1
H9A H 0.644973 0.839717 0.444718 0.079 Uiso 0.474(16) 1 calc R U P A 1
C10A C 0.7345(5) 0.8050(18) 0.4244(7) 0.065(4) Uani 0.474(16) 1 d . . P A 1
H10A H 0.724133 0.843928 0.372634 0.078 Uiso 0.474(16) 1 calc R U P A 1
C9B C 0.6863(6) 0.700(2) 0.4665(7) 0.079(5) Uani 0.526(16) 1 d . . P A 2
H9B H 0.643441 0.665046 0.443091 0.095 Uiso 0.526(16) 1 calc R U P A 2
C10B C 0.7358(5) 0.7004(17) 0.4222(6) 0.072(4) Uani 0.526(16) 1 d . . P A 2
H10B H 0.725427 0.666387 0.369033 0.086 Uiso 0.526(16) 1 calc R U P A 2
C11 C 0.36622(11) 0.7497(4) 0.46433(14) 0.0445(5) Uani 1 1 d . . . . .
C12 C 0.39838(18) 0.6357(4) 0.4949(2) 0.0577(12) Uani 1 1 d . . . . .
H12 H 0.379969 0.555911 0.474208 0.069 Uiso 1 1 calc R U . . .
C13 C 0.45838(19) 0.6406(4) 0.5568(2) 0.0551(11) Uani 1 1 d . . . . .
H13 H 0.479455 0.562372 0.576436 0.066 Uiso 1 1 calc R U . . .
C14 C 0.45847(18) 0.8601(4) 0.5568(2) 0.0531(11) Uani 1 1 d . . . . .
H14 H 0.479630 0.938412 0.576058 0.064 Uiso 1 1 calc R U . . .
C15 C 0.39849(19) 0.8642(4) 0.4956(2) 0.0570(12) Uani 1 1 d . . . . .
H15 H 0.379739 0.943897 0.475214 0.068 Uiso 1 1 calc R U . . .
C16 C 0.29933(12) 0.7501(4) 0.40161(15) 0.0461(5) Uani 1 1 d . . . . .
C17 C 0.2667(2) 0.6382(4) 0.3713(3) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.287179 0.558359 0.388197 0.119 Uiso 1 1 calc R U . . .
C18 C 0.2034(2) 0.6418(4) 0.3153(3) 0.0912(17) Uani 1 1 d . . . . .
H18 H 0.182451 0.563154 0.296281 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2673(2) 0.8609(4) 0.3709(3) 0.0970(19) Uani 1 1 d . . . . .
H19 H 0.288206 0.940836 0.386492 0.116 Uiso 1 1 calc R U . . .
C20 C 0.2031(2) 0.8566(4) 0.3158(3) 0.0918(18) Uani 1 1 d . . . . .
H20 H 0.181509 0.935167 0.297923 0.110 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 O2 1.998(2) 2_666 ?
Co1 O1 2.002(2) . ?
Co1 N1 2.1486(18) . ?
Co1 N2 2.1634(18) 8_566 ?
Co1 O4 2.180(2) . ?
Co1 O3 2.180(2) . ?
Co1 C7 2.496(2) . ?
O1 C1 1.239(3) . ?
N1 C14 1.326(4) . ?
N1 C13 1.327(4) . ?
C1 C2 1.502(6) . ?
O2 C6 1.254(3) . ?
N2 C18 1.302(4) . ?
N2 C20 1.302(4) . ?
C2 C3 1.380(4) 2_656 ?
C2 C3 1.380(4) . ?
O3 C7 1.240(4) . ?
C3 C4 1.383(3) . ?
O4 C7 1.241(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.494(6) . ?
C7 C8 1.499(3) . ?
C8 C10B 1.342(11) 7_666 ?
C8 C9A 1.364(12) . ?
C8 C9B 1.369(12) . ?
C8 C10A 1.383(11) 7_666 ?
C9A C10A 1.348(13) . ?
C9B C10B 1.407(13) . ?
C11 C12 1.374(5) . ?
C11 C15 1.382(5) . ?
C11 C16 1.489(3) . ?
C12 C13 1.383(4) . ?
C14 C15 1.378(4) . ?
C16 C19 1.346(5) . ?
C16 C17 1.358(5) . ?
C17 C18 1.385(4) . ?
C19 C20 1.392(5) . ?

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
O2 Co1 O1 115.16(7) 2_666 . ?
O2 Co1 N1 93.08(10) 2_666 . ?
O1 Co1 N1 93.07(11) . . ?
O2 Co1 N2 88.73(11) 2_666 8_566 ?
O1 Co1 N2 88.85(11) . 8_566 ?
N1 Co1 N2 176.52(7) . 8_566 ?
O2 Co1 O4 92.49(10) 2_666 . ?
O1 Co1 O4 151.93(10) . . ?
N1 Co1 O4 90.03(9) . . ?
N2 Co1 O4 86.91(10) 8_566 . ?
O2 Co1 O3 151.94(10) 2_666 . ?
O1 Co1 O3 92.55(10) . . ?
N1 Co1 O3 89.57(9) . . ?
N2 Co1 O3 87.44(10) 8_566 . ?
O4 Co1 O3 59.56(7) . . ?
O2 Co1 C7 122.17(13) 2_666 . ?
O1 Co1 C7 122.16(13) . . ?
N1 Co1 C7 91.06(8) . . ?
N2 Co1 C7 85.45(8) 8_566 . ?
O4 Co1 C7 29.82(10) . . ?
O3 Co1 C7 29.79(10) . . ?
C1 O1 Co1 139.7(2) . . ?
C14 N1 C13 116.30(19) . . ?
C14 N1 Co1 121.8(2) . . ?
C13 N1 Co1 121.9(2) . . ?
O1 C1 O1 127.0(4) 2_656 . ?
O1 C1 C2 116.5(2) 2_656 . ?
O1 C1 C2 116.5(2) . . ?
C6 O2 Co1 140.4(2) . 2_646 ?
C18 N2 C20 115.8(2) . . ?
C18 N2 Co1 122.0(3) . 8_465 ?
C20 N2 Co1 121.8(3) . 8_465 ?
C3 C2 C3 118.9(5) 2_656 . ?
C3 C2 C1 120.6(2) 2_656 . ?
C3 C2 C1 120.6(2) . . ?
C7 O3 Co1 89.34(17) . . ?
C2 C3 C4 120.7(4) . . ?
C7 O4 Co1 89.34(18) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C5 C4 120.2(5) 2_656 . ?
C4 C5 C6 119.9(2) 2_656 . ?
C4 C5 C6 119.9(2) . . ?
O2 C6 O2 125.5(4) . 2_656 ?
O2 C6 C5 117.3(2) . . ?
O2 C6 C5 117.2(2) 2_656 . ?
O3 C7 O4 121.5(2) . . ?
O3 C7 C8 119.4(3) . . ?
O4 C7 C8 118.9(3) . . ?
O3 C7 Co1 60.87(14) . . ?
O4 C7 Co1 60.84(14) . . ?
C8 C7 Co1 173.55(18) . . ?
C10B C8 C9B 120.0(6) 7_666 . ?
C9A C8 C10A 118.1(6) . 7_666 ?
C10B C8 C7 119.2(4) 7_666 . ?
C9A C8 C7 121.4(5) . . ?
C9B C8 C7 120.8(5) . . ?
C10A C8 C7 120.5(5) 7_666 . ?
C10A C9A C8 120.5(9) . . ?
C9A C10A C8 121.5(9) . 7_666 ?
C8 C9B C10B 119.0(9) . . ?
C8 C10B C9B 121.0(8) 7_666 . ?
C12 C11 C15 116.7(2) . . ?
C12 C11 C16 121.7(3) . . ?
C15 C11 C16 121.5(3) . . ?
C11 C12 C13 119.4(3) . . ?
N1 C13 C12 123.9(3) . . ?
N1 C14 C15 123.5(3) . . ?
C14 C15 C11 119.9(3) . . ?
C19 C16 C17 115.5(2) . . ?
C19 C16 C11 122.4(4) . . ?
C17 C16 C11 122.1(4) . . ?
C16 C17 C18 120.7(4) . . ?
N2 C18 C17 123.6(4) . . ?
C16 C19 C20 120.4(4) . . ?
N2 C20 C19 123.9(4) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_450K
_database_code_depnum_ccdc_archive 'CCDC 2253962'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.376(3)
_cell_length_b                   10.2653(14)
_cell_length_c                   16.928(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.342(5)
_cell_angle_gamma                90
_cell_volume                     3414.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    450(2)
_cell_measurement_reflns_used    9178
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.21

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      450(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43465
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4271
_reflns_number_gt                2021
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0532P)²+2.1353P] 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         4271
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT110_450K                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT112_450K                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT113_450K                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m Check 
RESPONSE:  With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise.For 
comparison with other structures at different temperature and calculation of 
thermal expansion coefficient the structure is solved in C2/c space group
;
# end Validation Reply Form

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 0.57728(2) 0.75037(5) 0.69079(2) 0.03148(11) Uani 1 1 d . . . . .
O1 O 0.55100(12) 0.5863(2) 0.73753(16) 0.0505(7) Uani 1 1 d . . . . .
N1 N 0.48712(10) 0.7503(4) 0.58978(12) 0.0456(5) Uani 1 1 d . . . . .
C1 C 0.500000 0.5315(5) 0.750000 0.0362(13) Uani 1 2 d S T P . .
O2 O 0.44925(12) -0.0846(2) 0.76214(16) 0.0491(7) Uani 1 1 d . . . . .
N2 N 0.17150(10) 0.7491(4) 0.28727(13) 0.0463(5) Uani 1 1 d . . . . .
C2 C 0.500000 0.3857(4) 0.750000 0.0382(13) Uani 1 2 d S T P . .
O3 O 0.63178(14) 0.6449(3) 0.61562(17) 0.0626(9) Uani 1 1 d . . . . .
C3 C 0.4508(2) 0.3178(4) 0.7753(3) 0.0585(12) Uani 1 1 d . . . . .
H3 H 0.417988 0.362739 0.793707 0.070 Uiso 1 1 calc R U . . .
O4 O 0.63163(13) 0.8554(3) 0.61598(16) 0.0589(8) Uani 1 1 d . . . . .
C4 C 0.4500(2) 0.1829(4) 0.7734(3) 0.0597(12) Uani 1 1 d . . . . .
H4 H 0.415529 0.137511 0.788059 0.072 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1164(5) 0.750000 0.0419(14) Uani 1 2 d S T P . .
C6 C 0.500000 -0.0298(5) 0.750000 0.0402(14) Uani 1 2 d S T P . .
C7 C 0.65141(12) 0.7497(5) 0.59439(15) 0.0469(5) Uani 1 1 d . . . . .
C8 C 0.70225(14) 0.7490(5) 0.54443(17) 0.0527(6) Uani 1 1 d . . . . .
C9A C 0.6875(7) 0.8086(19) 0.4677(9) 0.067(5) Uani 0.422(17) 1 d . . P A 1
H9A H 0.645348 0.847336 0.446032 0.081 Uiso 0.422(17) 1 calc R U P A 1
C10A C 0.7349(7) 0.8098(19) 0.4250(8) 0.066(5) Uani 0.422(17) 1 d . . P A 1
H10A H 0.725231 0.850803 0.374204 0.079 Uiso 0.422(17) 1 calc R U P A 1
C9B C 0.6859(5) 0.7066(19) 0.4663(6) 0.088(5) Uani 0.578(17) 1 d . . P A 2
H9B H 0.641895 0.677786 0.441896 0.105 Uiso 0.578(17) 1 calc R U P A 2
C10B C 0.7348(5) 0.7057(17) 0.4220(6) 0.083(5) Uani 0.578(17) 1 d . . P A 2
H10B H 0.723578 0.673466 0.368744 0.100 Uiso 0.578(17) 1 calc R U P A 2
C11 C 0.36593(12) 0.7490(5) 0.46441(15) 0.0485(6) Uani 1 1 d . . . . .
C12 C 0.3981(2) 0.6350(4) 0.4950(2) 0.0627(13) Uani 1 1 d . . . . .
H12 H 0.379953 0.554946 0.474486 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4579(2) 0.6415(4) 0.5568(2) 0.0614(13) Uani 1 1 d . . . . .
H13 H 0.479111 0.563403 0.576625 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4579(2) 0.8606(4) 0.5569(2) 0.0600(13) Uani 1 1 d . . . . .
H14 H 0.478822 0.939213 0.576175 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3980(2) 0.8635(4) 0.4954(2) 0.0654(13) Uani 1 1 d . . . . .
H15 H 0.379138 0.942968 0.474668 0.078 Uiso 1 1 calc R U . . .
C16 C 0.29914(13) 0.7507(5) 0.40131(16) 0.0514(6) Uani 1 1 d . . . . .
C17 C 0.2669(2) 0.6384(4) 0.3716(3) 0.104(2) Uani 1 1 d . . . . .
H17 H 0.287367 0.558644 0.388988 0.125 Uiso 1 1 calc R U . . .
C18 C 0.2033(2) 0.6419(4) 0.3152(3) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.182337 0.563204 0.296381 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2668(2) 0.8614(5) 0.3699(3) 0.101(2) Uani 1 1 d . . . . .
H19 H 0.287502 0.941530 0.385546 0.121 Uiso 1 1 calc R U . . .
C20 C 0.2030(2) 0.8569(4) 0.3147(3) 0.095(2) Uani 1 1 d . . . . .
H20 H 0.181587 0.935260 0.296136 0.114 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 O1 1.993(2) . ?
Co1 O2 2.006(2) 2_666 ?
Co1 N1 2.1532(18) . ?
Co1 N2 2.1666(19) 8_566 ?
Co1 O4 2.176(2) . ?
Co1 O3 2.185(2) . ?
Co1 C7 2.500(2) . ?
O1 C1 1.248(3) . ?
N1 C13 1.318(4) . ?
N1 C14 1.331(4) . ?
C1 C2 1.497(6) . ?
O2 C6 1.241(3) . ?
N2 C18 1.300(5) . ?
N2 C20 1.302(5) . ?
C2 C3 1.380(4) 2_656 ?
C2 C3 1.380(4) . ?
O3 C7 1.234(4) . ?
C3 C4 1.385(3) . ?
O4 C7 1.246(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.501(6) . ?
C7 C8 1.501(3) . ?
C8 C10B 1.342(10) 7_666 ?
C8 C9B 1.347(11) . ?
C8 C10A 1.386(11) 7_666 ?
C8 C9A 1.395(13) . ?
C9A C10A 1.350(15) . ?
C9B C10B 1.398(13) . ?
C11 C12 1.374(5) . ?
C11 C15 1.378(5) . ?
C11 C16 1.491(3) . ?
C12 C13 1.382(4) . ?
C14 C15 1.380(4) . ?
C16 C19 1.350(5) . ?
C16 C17 1.356(5) . ?
C17 C18 1.393(5) . ?
C19 C20 1.386(5) . ?

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 Co1 O2 115.27(8) . 2_666 ?
O1 Co1 N1 93.02(12) . . ?
O2 Co1 N1 93.02(12) 2_666 . ?
O1 Co1 N2 88.89(12) . 8_566 ?
O2 Co1 N2 88.65(12) 2_666 8_566 ?
N1 Co1 N2 176.66(8) . 8_566 ?
O1 Co1 O4 151.79(11) . . ?
O2 Co1 O4 92.56(11) 2_666 . ?
N1 Co1 O4 89.81(10) . . ?
N2 Co1 O4 87.22(10) 8_566 . ?
O1 Co1 O3 92.50(11) . . ?
O2 Co1 O3 151.86(12) 2_666 . ?
N1 Co1 O3 89.76(10) . . ?
N2 Co1 O3 87.41(10) 8_566 . ?
O4 Co1 O3 59.43(7) . . ?
O1 Co1 C7 121.94(15) . . ?
O2 Co1 C7 122.30(15) 2_666 . ?
N1 Co1 C7 91.01(8) . . ?
N2 Co1 C7 85.65(8) 8_566 . ?
O4 Co1 C7 29.89(11) . . ?
O3 Co1 C7 29.59(11) . . ?
C1 O1 Co1 140.5(3) . . ?
C13 N1 C14 116.3(2) . . ?
C13 N1 Co1 122.1(3) . . ?
C14 N1 Co1 121.7(3) . . ?
O1 C1 O1 126.4(5) . 2_656 ?
O1 C1 C2 116.8(2) . . ?
O1 C1 C2 116.8(2) 2_656 . ?
C6 O2 Co1 140.6(3) . 2_646 ?
C18 N2 C20 116.0(2) . . ?
C18 N2 Co1 122.2(3) . 8_465 ?
C20 N2 Co1 121.5(3) . 8_465 ?
C3 C2 C3 119.3(5) 2_656 . ?
C3 C2 C1 120.3(2) 2_656 . ?
C3 C2 C1 120.3(2) . . ?
C7 O3 Co1 89.49(19) . . ?
C2 C3 C4 120.1(4) . . ?
C7 O4 Co1 89.60(19) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C4 120.2(5) 2_656 . ?
C4 C5 C6 119.9(3) 2_656 . ?
C4 C5 C6 119.9(3) . . ?
O2 C6 O2 126.1(5) 2_656 . ?
O2 C6 C5 116.9(2) 2_656 . ?
O2 C6 C5 116.9(2) . . ?
O3 C7 O4 121.3(2) . . ?
O3 C7 C8 119.0(4) . . ?
O4 C7 C8 119.7(4) . . ?
O3 C7 Co1 60.92(15) . . ?
O4 C7 Co1 60.52(15) . . ?
C8 C7 Co1 173.9(2) . . ?
C10B C8 C9B 119.3(6) 7_666 . ?
C10A C8 C9A 119.2(6) 7_666 . ?
C10B C8 C7 119.0(5) 7_666 . ?
C9B C8 C7 121.7(5) . . ?
C10A C8 C7 119.9(6) 7_666 . ?
C9A C8 C7 120.8(6) . . ?
C10A C9A C8 119.7(10) . . ?
C9A C10A C8 121.1(10) . 7_666 ?
C8 C9B C10B 120.2(8) . . ?
C8 C10B C9B 120.5(8) 7_666 . ?
C12 C11 C15 116.9(2) . . ?
C12 C11 C16 122.2(4) . . ?
C15 C11 C16 120.9(4) . . ?
C11 C12 C13 118.8(3) . . ?
N1 C13 C12 124.8(3) . . ?
N1 C14 C15 122.8(3) . . ?
C11 C15 C14 120.3(3) . . ?
C19 C16 C17 115.6(2) . . ?
C19 C16 C11 123.3(4) . . ?
C17 C16 C11 121.1(4) . . ?
C16 C17 C18 120.2(4) . . ?
N2 C18 C17 123.7(4) . . ?
C16 C19 C20 120.6(4) . . ?
N2 C20 C19 123.7(4) . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_350K
_database_code_depnum_ccdc_archive 'CCDC 2253960'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.504(3)
_cell_length_b                   10.2634(13)
_cell_length_c                   16.711(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.360(5)
_cell_angle_gamma                90
_cell_volume                     3391.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.29

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.037
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      350(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43290
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4233
_reflns_number_gt                2129
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0505P)²+2.3591P] 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         4233
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT110_350K                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT112_350K                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT113_350K                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m Check 
RESPONSE:  With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise.For 
comparison with other structures at different temperature and calculation of 
thermal expansion coefficient the structure is solved in C2/c space group
;
# end Validation Reply Form

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 0.57754(2) 0.75056(4) 0.69171(2) 0.02494(10) Uani 1 1 d . . . . .
O1 O 0.55143(11) 0.58661(18) 0.73962(13) 0.0397(6) Uani 1 1 d . . . . .
N1 N 0.48833(9) 0.7512(3) 0.58987(11) 0.0367(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.5318(4) 0.750000 0.0300(11) Uani 1 2 d S T P . .
O2 O 0.44862(11) -0.08499(18) 0.76031(13) 0.0394(6) Uani 1 1 d . . . . .
N2 N 0.17124(8) 0.7497(3) 0.28856(11) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.500000 0.3864(4) 0.750000 0.0327(11) Uani 1 2 d S T P . .
O3 O 0.63091(12) 0.6446(2) 0.61531(14) 0.0492(6) Uani 1 1 d . . . . .
C3 C 0.45008(18) 0.3183(3) 0.7739(2) 0.0469(9) Uani 1 1 d . . . . .
H3 H 0.416459 0.363379 0.790379 0.056 Uiso 1 1 calc R U . . .
O4 O 0.63166(12) 0.8560(2) 0.61601(14) 0.0492(6) Uani 1 1 d . . . . .
C4 C 0.44990(18) 0.1836(3) 0.7736(2) 0.0487(10) Uani 1 1 d . . . . .
H4 H 0.415944 0.138418 0.789221 0.058 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1161(4) 0.750000 0.0331(11) Uani 1 2 d S T P . .
C6 C 0.500000 -0.0300(4) 0.750000 0.0313(11) Uani 1 2 d S T P . .
C7 C 0.65110(10) 0.7500(4) 0.59422(13) 0.0370(4) Uani 1 1 d . . . . .
C8 C 0.70225(12) 0.7501(4) 0.54475(15) 0.0422(5) Uani 1 1 d . . . . .
C9 C 0.6859(14) 0.777(4) 0.468(2) 0.124(18) Uani 0.293(3) 1 d . . P A 1
H9 H 0.640718 0.795793 0.443455 0.148 Uiso 0.293(3) 1 calc R U P A 1
C10 C 0.7328(12) 0.781(2) 0.4158(13) 0.059(9) Uani 0.293(3) 1 d . . P A 1
H10 H 0.719208 0.802760 0.359828 0.071 Uiso 0.293(3) 1 calc R U P A 1
C9A C 0.6894(12) 0.813(2) 0.4702(18) 0.046(7) Uani 0.250(3) 1 d . . P A 2
H9A H 0.647351 0.850302 0.446710 0.055 Uiso 0.250(3) 1 calc R U P A 2
C10A C 0.7386(17) 0.819(2) 0.4323(14) 0.049(7) Uani 0.250(3) 1 d . . P A 2
H10A H 0.732510 0.874802 0.386880 0.058 Uiso 0.250(3) 1 calc R U P A 2
C9B C 0.6873(8) 0.6948(13) 0.4653(9) 0.061(4) Uani 0.458(3) 1 d . . P A 3
H9B H 0.644709 0.659921 0.441707 0.073 Uiso 0.458(3) 1 calc R U P A 3
C10B C 0.7360(5) 0.6925(10) 0.4223(7) 0.055(3) Uani 0.458(3) 1 d . . P A 3
H10B H 0.727057 0.651928 0.370733 0.066 Uiso 0.458(3) 1 calc R U P A 3
C11 C 0.36662(10) 0.7504(3) 0.46402(13) 0.0390(5) Uani 1 1 d . . . . .
C12 C 0.39905(17) 0.6356(3) 0.4945(2) 0.0516(10) Uani 1 1 d . . . . .
H12 H 0.380795 0.555765 0.473434 0.062 Uiso 1 1 calc R U . . .
C13 C 0.45907(18) 0.6405(3) 0.5569(2) 0.0484(9) Uani 1 1 d . . . . .
H13 H 0.480088 0.562325 0.576838 0.058 Uiso 1 1 calc R U . . .
C14 C 0.45883(18) 0.8604(3) 0.5566(2) 0.0475(9) Uani 1 1 d . . . . .
H14 H 0.479985 0.938829 0.575738 0.057 Uiso 1 1 calc R U . . .
C15 C 0.39878(17) 0.8651(3) 0.4955(2) 0.0501(10) Uani 1 1 d . . . . .
H15 H 0.379941 0.944941 0.475451 0.060 Uiso 1 1 calc R U . . .
C16 C 0.29963(11) 0.7500(4) 0.40192(14) 0.0413(5) Uani 1 1 d . . . . .
C17 C 0.2671(2) 0.6377(4) 0.3721(3) 0.0935(18) Uani 1 1 d . . . . .
H17 H 0.287596 0.557929 0.389017 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2032(2) 0.6414(3) 0.3164(3) 0.0859(16) Uani 1 1 d . . . . .
H18 H 0.181973 0.562735 0.297994 0.103 Uiso 1 1 calc R U . . .
C19 C 0.2674(2) 0.8611(4) 0.3705(3) 0.0930(18) Uani 1 1 d . . . . .
H19 H 0.288274 0.941135 0.385680 0.112 Uiso 1 1 calc R U . . .
C20 C 0.2033(2) 0.8567(4) 0.3157(3) 0.0883(16) Uani 1 1 d . . . . .
H20 H 0.181973 0.935351 0.297321 0.106 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 O1 1.997(2) . ?
Co1 O2 2.0018(19) 2_666 ?
Co1 N1 2.1431(16) . ?
Co1 N2 2.1594(16) 8_566 ?
Co1 O4 2.179(2) . ?
Co1 O3 2.179(2) . ?
Co1 C7 2.496(2) . ?
O1 C1 1.247(2) . ?
N1 C14 1.324(4) . ?
N1 C13 1.333(4) . ?
C1 C2 1.493(5) . ?
O2 C6 1.247(2) . ?
N2 C20 1.298(4) . ?
N2 C18 1.312(4) . ?
C2 C3 1.383(3) 2_656 ?
C2 C3 1.383(3) . ?
O3 C7 1.243(4) . ?
C3 C4 1.382(3) . ?
O4 C7 1.245(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.500(5) . ?
C7 C8 1.498(3) . ?
C8 C9 1.26(4) . ?
C8 C10 1.36(2) 7_666 ?
C8 C9A 1.36(2) . ?
C8 C10A 1.37(3) 7_666 ?
C8 C10B 1.372(10) 7_666 ?
C8 C9B 1.401(12) . ?
C9 C10 1.46(4) . ?
C9A C10A 1.33(4) . ?
C9B C10B 1.376(16) . ?
C11 C12 1.383(4) . ?
C11 C15 1.383(4) . ?
C11 C16 1.486(3) . ?
C12 C13 1.387(4) . ?
C14 C15 1.377(4) . ?
C16 C19 1.353(4) . ?
C16 C17 1.358(4) . ?
C17 C18 1.392(4) . ?
C19 C20 1.389(5) . ?

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 Co1 O2 114.91(6) . 2_666 ?
O1 Co1 N1 93.31(9) . . ?
O2 Co1 N1 93.02(9) 2_666 . ?
O1 Co1 N2 88.74(9) . 8_566 ?
O2 Co1 N2 88.88(9) 2_666 8_566 ?
N1 Co1 N2 176.31(7) . 8_566 ?
O1 Co1 O4 152.06(9) . . ?
O2 Co1 O4 92.61(9) 2_666 . ?
N1 Co1 O4 89.79(9) . . ?
N2 Co1 O4 86.97(9) 8_566 . ?
O1 Co1 O3 92.52(9) . . ?
O2 Co1 O3 152.22(9) 2_666 . ?
N1 Co1 O3 89.53(9) . . ?
N2 Co1 O3 87.33(9) 8_566 . ?
O4 Co1 O3 59.72(6) . . ?
O1 Co1 C7 122.18(11) . . ?
O2 Co1 C7 122.38(11) 2_666 . ?
N1 Co1 C7 91.03(7) . . ?
N2 Co1 C7 85.28(7) 8_566 . ?
O4 Co1 C7 29.92(9) . . ?
O3 Co1 C7 29.86(9) . . ?
C1 O1 Co1 139.7(2) . . ?
C14 N1 C13 116.24(18) . . ?
C14 N1 Co1 122.3(2) . . ?
C13 N1 Co1 121.4(2) . . ?
O1 C1 O1 126.4(4) 2_656 . ?
O1 C1 C2 116.80(18) 2_656 . ?
O1 C1 C2 116.79(18) . . ?
C6 O2 Co1 139.7(2) . 2_646 ?
C20 N2 C18 115.7(2) . . ?
C20 N2 Co1 122.0(2) . 8_465 ?
C18 N2 Co1 121.8(2) . 8_465 ?
C3 C2 C3 119.3(4) 2_656 . ?
C3 C2 C1 120.33(19) 2_656 . ?
C3 C2 C1 120.33(19) . . ?
C7 O3 Co1 89.32(15) . . ?
C2 C3 C4 120.3(4) . . ?
C7 O4 Co1 89.30(15) . . ?
C5 C4 C3 120.1(4) . . ?
C4 C5 C4 119.7(4) . 2_656 ?
C4 C5 C6 120.15(19) . . ?
C4 C5 C6 120.15(19) 2_656 . ?
O2 C6 O2 126.2(4) 2_656 . ?
O2 C6 C5 116.90(19) 2_656 . ?
O2 C6 C5 116.91(19) . . ?
O3 C7 O4 121.41(19) . . ?
O3 C7 C8 119.4(3) . . ?
O4 C7 C8 119.1(3) . . ?
O3 C7 Co1 60.82(12) . . ?
O4 C7 Co1 60.78(12) . . ?
C8 C7 Co1 173.16(17) . . ?
C9 C8 C10 120.4(16) . 7_666 ?
C9 C8 C10A 112.0(18) . 7_666 ?
C10 C8 C10A 20.2(13) 7_666 7_666 ?
C9 C8 C10B 106.3(17) . 7_666 ?
C10 C8 C10B 39.1(10) 7_666 7_666 ?
C9A C8 C10B 95.6(13) . 7_666 ?
C10A C8 C10B 57.1(11) 7_666 7_666 ?
C10B C8 C9B 120.1(7) 7_666 . ?
C9 C8 C7 121.5(13) . . ?
C10 C8 C7 118.2(9) 7_666 . ?
C9A C8 C7 120.6(10) . . ?
C10A C8 C7 122.8(12) 7_666 . ?
C10B C8 C7 119.0(5) 7_666 . ?
C9B C8 C7 120.9(7) . . ?
C8 C9 C10 125(2) . . ?
C8 C10 C9 115(2) 7_666 . ?
C10A C9A C8 118.1(18) . . ?
C10B C9B C8 119.7(11) . . ?
C8 C10B C9B 120.1(9) 7_666 . ?
C12 C11 C15 116.81(18) . . ?
C12 C11 C16 121.4(3) . . ?
C15 C11 C16 121.8(3) . . ?
C11 C12 C13 119.3(3) . . ?
N1 C13 C12 123.7(3) . . ?
N1 C14 C15 124.1(3) . . ?
C14 C15 C11 119.7(3) . . ?
C19 C16 C17 115.5(2) . . ?
C19 C16 C11 122.4(3) . . ?
C17 C16 C11 122.1(3) . . ?
C16 C17 C18 120.4(3) . . ?
N2 C18 C17 123.6(3) . . ?
C16 C19 C20 120.6(3) . . ?
N2 C20 C19 124.1(3) . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_300K
_database_code_depnum_ccdc_archive 'CCDC 2253959'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Das'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-05-16 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         'C18 H12 Co N2 O4'
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23

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      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                   20.570(2)
_cell_length_b                   10.2665(12)
_cell_length_c                   16.5997(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.387(4)
_cell_angle_gamma                90
_cell_volume                     3380.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.26

_exptl_crystal_description       needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker APEX-III Photon-II detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43116
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4211
_reflns_number_gt                2176
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Xseed-2017 (Barbour, 2017)'
_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)+(0.0483P)²+3.5381P] 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         4211
_refine_ls_number_parameters     257
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT110_300K                
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT112_300K                
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise. 
;
_vrf_PLAT113_300K                
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/m Check 
RESPONSE:  With increasing temperature the both the pyridine rings of the 
bipyridine moiety become coplanar due to which pseudo-symmetry may arise.For 
comparison with other structures at different temperature and calculation of 
thermal expansion coefficient the structure is solved in C2/c space group
;
# end Validation Reply Form

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 0.57765(2) 0.75067(4) 0.69213(2) 0.02196(10) Uani 1 1 d . . . . .
O1 O 0.55174(10) 0.58661(17) 0.74063(13) 0.0347(5) Uani 1 1 d . . . . .
N1 N 0.48880(9) 0.7508(3) 0.58975(11) 0.0326(4) Uani 1 1 d . . . . .
C1 C 0.500000 0.5314(3) 0.750000 0.0267(10) Uani 1 2 d S T P . .
O2 O 0.44827(10) -0.08487(18) 0.75923(13) 0.0348(5) Uani 1 1 d . . . . .
N2 N 0.17119(9) 0.7487(3) 0.28897(11) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.500000 0.3861(4) 0.750000 0.0298(11) Uani 1 2 d S T P . .
O3 O 0.63069(11) 0.6445(2) 0.61513(14) 0.0436(6) Uani 1 1 d . . . . .
C3 C 0.44966(17) 0.3186(3) 0.7732(2) 0.0420(9) Uani 1 1 d . . . . .
H3 H 0.415674 0.363759 0.788662 0.050 Uiso 1 1 calc R U . . .
O4 O 0.63145(11) 0.8562(2) 0.61614(14) 0.0435(6) Uani 1 1 d . . . . .
C4 C 0.44986(17) 0.1833(3) 0.7734(2) 0.0425(9) Uani 1 1 d . . . . .
H4 H 0.416152 0.137944 0.789355 0.051 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.1161(3) 0.750000 0.0286(10) Uani 1 2 d S T P . .
C6 C 0.500000 -0.0303(4) 0.750000 0.0269(10) Uani 1 2 d S T P . .
C7 C 0.65104(10) 0.7501(4) 0.59438(13) 0.0329(4) Uani 1 1 d . . . . .
C8 C 0.70200(12) 0.7503(4) 0.54448(15) 0.0371(5) Uani 1 1 d . . . . .
C9 C 0.6844(9) 0.7910(18) 0.4622(11) 0.050(4) Uani 0.328(3) 1 d . . P A 1
H9 H 0.640412 0.817759 0.437331 0.061 Uiso 0.328(3) 1 calc R U P A 1
C10 C 0.7316(8) 0.7921(18) 0.4166(9) 0.050(4) Uani 0.328(3) 1 d . . P A 1
H10 H 0.720038 0.820217 0.361388 0.060 Uiso 0.328(3) 1 calc R U P A 1
C9A C 0.6877(4) 0.6920(9) 0.4673(5) 0.050(2) Uani 0.502(3) 1 d . . P A 2
H9A H 0.645927 0.653359 0.444791 0.060 Uiso 0.502(3) 1 calc R U P A 2
C10A C 0.7365(4) 0.6916(9) 0.4232(5) 0.050(2) Uani 0.502(3) 1 d . . P A 2
H10A H 0.727411 0.651382 0.371225 0.060 Uiso 0.502(3) 1 calc R U P A 2
C9B C 0.6932(15) 0.828(3) 0.4755(17) 0.031(6) Uiso 0.171(3) 1 d . . P A 3
H9B H 0.655203 0.880508 0.457724 0.037 Uiso 0.171(3) 1 calc R U P A 3
C10B C 0.7436(13) 0.826(2) 0.4320(16) 0.029(5) Uiso 0.171(3) 1 d . . P A 3
H10B H 0.738786 0.878961 0.385471 0.035 Uiso 0.171(3) 1 calc R U P A 3
C11 C 0.36711(10) 0.7499(3) 0.46403(13) 0.0341(4) Uani 1 1 d . . . . .
C12 C 0.39947(17) 0.6354(3) 0.4945(2) 0.0438(9) Uani 1 1 d . . . . .
H12 H 0.381032 0.555625 0.473652 0.053 Uiso 1 1 calc R U . . .
C13 C 0.45976(16) 0.6402(3) 0.5567(2) 0.0421(9) Uani 1 1 d . . . . .
H13 H 0.481003 0.562075 0.576273 0.051 Uiso 1 1 calc R U . . .
C14 C 0.45910(16) 0.8607(3) 0.5566(2) 0.0423(9) Uani 1 1 d . . . . .
H14 H 0.479995 0.939189 0.576216 0.051 Uiso 1 1 calc R U . . .
C15 C 0.39903(17) 0.8650(3) 0.4949(2) 0.0442(9) Uani 1 1 d . . . . .
H15 H 0.380219 0.944601 0.474237 0.053 Uiso 1 1 calc R U . . .
C16 C 0.29968(11) 0.7498(3) 0.40186(14) 0.0360(5) Uani 1 1 d . . . . .
C17 C 0.2668(2) 0.6378(3) 0.3724(3) 0.0894(18) Uani 1 1 d . . . . .
H17 H 0.287254 0.557902 0.389141 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2028(2) 0.6417(3) 0.3175(3) 0.0839(17) Uani 1 1 d . . . . .
H18 H 0.181217 0.562982 0.300065 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2677(2) 0.8617(3) 0.3702(3) 0.0875(18) Uani 1 1 d . . . . .
H19 H 0.288727 0.941654 0.385036 0.105 Uiso 1 1 calc R U . . .
C20 C 0.2034(2) 0.8569(3) 0.3157(3) 0.0831(17) Uani 1 1 d . . . . .
H20 H 0.182003 0.935287 0.297089 0.100 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 O1 1.9992(19) . ?
Co1 O2 2.0039(19) 2_666 ?
Co1 N1 2.1401(17) . ?
Co1 N2 2.1552(17) 8_566 ?
Co1 O4 2.175(2) . ?
Co1 O3 2.180(2) . ?
Co1 C7 2.492(2) . ?
O1 C1 1.251(2) . ?
N1 C14 1.331(4) . ?
N1 C13 1.332(4) . ?
C1 C2 1.492(5) . ?
O2 C6 1.248(2) . ?
N2 C18 1.300(4) . ?
N2 C20 1.309(4) . ?
C2 C3 1.383(3) 2_656 ?
C2 C3 1.383(3) . ?
O3 C7 1.243(3) . ?
C3 C4 1.389(3) . ?
O4 C7 1.248(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.503(5) . ?
C7 C8 1.499(3) . ?
C8 C10B 1.33(3) 7_666 ?
C8 C9B 1.37(3) . ?
C8 C10A 1.372(8) 7_666 ?
C8 C9A 1.374(8) . ?
C8 C9 1.382(18) . ?
C8 C10 1.415(16) 7_666 ?
C9 C10 1.38(2) . ?
C9A C10A 1.391(9) . ?
C9B C10B 1.41(4) . ?
C11 C12 1.379(4) . ?
C11 C15 1.383(4) . ?
C11 C16 1.493(3) . ?
C12 C13 1.388(4) . ?
C14 C15 1.381(4) . ?
C16 C17 1.357(4) . ?
C16 C19 1.359(4) . ?
C17 C18 1.389(5) . ?
C19 C20 1.391(5) . ?

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 Co1 O2 114.82(7) . 2_666 ?
O1 Co1 N1 93.30(9) . . ?
O2 Co1 N1 93.27(9) 2_666 . ?
O1 Co1 N2 89.01(9) . 8_566 ?
O2 Co1 N2 88.70(9) 2_666 8_566 ?
N1 Co1 N2 176.02(7) . 8_566 ?
O1 Co1 O4 152.16(9) . . ?
O2 Co1 O4 92.56(9) 2_666 . ?
N1 Co1 O4 89.89(9) . . ?
N2 Co1 O4 86.57(9) 8_566 . ?
O1 Co1 O3 92.49(8) . . ?
O2 Co1 O3 152.32(9) 2_666 . ?
N1 Co1 O3 89.40(9) . . ?
N2 Co1 O3 87.25(9) 8_566 . ?
O4 Co1 O3 59.88(6) . . ?
O1 Co1 C7 122.18(11) . . ?
O2 Co1 C7 122.42(11) 2_666 . ?
N1 Co1 C7 91.16(7) . . ?
N2 Co1 C7 84.86(7) 8_566 . ?
O4 Co1 C7 30.03(9) . . ?
O3 Co1 C7 29.92(9) . . ?
C1 O1 Co1 139.3(2) . . ?
C14 N1 C13 116.51(18) . . ?
C14 N1 Co1 122.0(2) . . ?
C13 N1 Co1 121.5(2) . . ?
O1 C1 O1 126.1(3) 2_656 . ?
O1 C1 C2 116.93(17) 2_656 . ?
O1 C1 C2 116.93(17) . . ?
C6 O2 Co1 139.0(2) . 2_646 ?
C18 N2 C20 115.8(2) . . ?
C18 N2 Co1 122.3(2) . 8_465 ?
C20 N2 Co1 121.5(2) . 8_465 ?
C3 C2 C3 119.8(4) 2_656 . ?
C3 C2 C1 120.08(18) 2_656 . ?
C3 C2 C1 120.08(18) . . ?
C7 O3 Co1 89.10(15) . . ?
C2 C3 C4 120.0(3) . . ?
C7 O4 Co1 89.21(15) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C4 120.0(4) . 2_656 ?
C4 C5 C6 119.98(18) . . ?
C4 C5 C6 119.99(18) 2_656 . ?
O2 C6 O2 126.6(4) 2_656 . ?
O2 C6 C5 116.69(18) 2_656 . ?
O2 C6 C5 116.69(18) . . ?
O3 C7 O4 121.51(19) . . ?
O3 C7 C8 119.4(3) . . ?
O4 C7 C8 119.1(3) . . ?
O3 C7 Co1 60.98(12) . . ?
O4 C7 Co1 60.76(12) . . ?
C8 C7 Co1 173.32(17) . . ?
C10B C8 C9B 120.0(17) 7_666 . ?
C10A C8 C9A 120.1(4) 7_666 . ?
C9 C8 C10 120.8(10) . 7_666 ?
C10B C8 C7 119.5(12) 7_666 . ?
C9B C8 C7 120.4(13) . . ?
C10A C8 C7 119.5(4) 7_666 . ?
C9A C8 C7 120.5(4) . . ?
C9 C8 C7 120.5(8) . . ?
C10 C8 C7 118.6(7) 7_666 . ?
C10 C9 C8 120.4(14) . . ?
C9 C10 C8 118.8(13) . 7_666 ?
C8 C9A C10A 119.1(6) . . ?
C8 C10A C9A 120.8(6) 7_666 . ?
C8 C9B C10B 118(3) . . ?
C8 C10B C9B 122(2) 7_666 . ?
C12 C11 C15 117.18(19) . . ?
C12 C11 C16 121.5(3) . . ?
C15 C11 C16 121.3(3) . . ?
C11 C12 C13 119.4(3) . . ?
N1 C13 C12 123.5(3) . . ?
N1 C14 C15 123.8(3) . . ?
C14 C15 C11 119.4(3) . . ?
C17 C16 C19 115.7(2) . . ?
C17 C16 C11 122.2(3) . . ?
C19 C16 C11 122.2(3) . . ?
C16 C17 C18 120.5(3) . . ?
N2 C18 C17 123.9(3) . . ?
C16 C19 C20 120.0(3) . . ?
N2 C20 C19 124.0(3) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.053



