# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1866271'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H22 Br2 Co N8 Na O4'
_chemical_formula_sum            'C21 H22 Br2 Co N8 Na O4'
_chemical_formula_weight         692.19

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'
Na Na 0.0362 0.0249 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.0298(3)
_cell_length_b                   27.8366(7)
_cell_length_c                   9.0204(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.8620(10)
_cell_angle_gamma                90
_cell_volume                     3077.12(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3999
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      26.38

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.207
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45110
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         25.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5725
_reflns_number_gt                3824
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5725
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20722(3) 0.15297(2) 0.94085(4) 0.06890(15) Uani 1 1 d . . . . .
Br2 Br -0.81403(3) 0.18777(2) 0.45089(5) 0.07292(15) Uani 1 1 d . . . . .
Co1 Co -0.31821(3) 0.11678(2) 0.32587(4) 0.03629(13) Uani 1 1 d . . . . .
Na1 Na -0.29408(10) 0.24034(4) 0.33230(14) 0.0486(3) Uani 1 1 d . . . . .
O4 O -0.09632(17) 0.24177(8) 0.4846(3) 0.0502(6) Uani 1 1 d . . . . .
O1 O -0.41089(16) 0.17222(7) 0.2739(2) 0.0393(5) Uani 1 1 d . . . . .
N1 N -0.4420(2) 0.07479(8) 0.2619(3) 0.0398(6) Uani 1 1 d . . . . .
O2 O -0.20507(16) 0.16364(7) 0.3823(2) 0.0397(5) Uani 1 1 d . . . . .
N3 N -0.3233(2) 0.11714(10) 0.5418(3) 0.0435(7) Uani 1 1 d . . . . .
N2 N -0.2135(2) 0.06522(8) 0.3866(3) 0.0426(6) Uani 1 1 d . . . . .
O3 O -0.48585(17) 0.25790(7) 0.3015(3) 0.0536(6) Uani 1 1 d . . . . .
C17 C 0.0785(2) 0.15404(13) 0.7601(4) 0.0474(9) Uani 1 1 d . . . . .
C18 C 0.0398(2) 0.19861(12) 0.6915(4) 0.0450(8) Uani 1 1 d . . . . .
H18 H 0.077737 0.226536 0.733635 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0531(3) 0.20118(11) 0.5634(4) 0.0395(8) Uani 1 1 d . . . . .
C11 C -0.2343(3) 0.01793(11) 0.3104(4) 0.0520(9) Uani 1 1 d . . . . .
H11A H -0.176564 -0.003870 0.368491 0.062 Uiso 1 1 calc R U . . .
H11B H -0.231684 0.020862 0.204620 0.062 Uiso 1 1 calc R U . . .
C10 C -0.3442(3) -0.00380(11) 0.3008(4) 0.0488(9) Uani 1 1 d . . . . .
C12 C -0.3520(3) -0.00941(12) 0.4654(4) 0.0635(10) Uani 1 1 d . . . . .
H12A H -0.292811 -0.029055 0.529024 0.095 Uiso 1 1 calc R U . . .
H12B H -0.347845 0.021650 0.513387 0.095 Uiso 1 1 calc R U . . .
H12C H -0.420098 -0.024335 0.457184 0.095 Uiso 1 1 calc R U . . .
C9 C -0.4357(3) 0.02690(11) 0.1963(4) 0.0511(9) Uani 1 1 d . . . . .
H9A H -0.426085 0.030701 0.094953 0.061 Uiso 1 1 calc R U . . .
H9B H -0.504343 0.010329 0.178598 0.061 Uiso 1 1 calc R U . . .
C8 C -0.5343(3) 0.08683(11) 0.2724(3) 0.0450(8) Uani 1 1 d . . . . .
H8 H -0.587476 0.063039 0.251387 0.054 Uiso 1 1 calc R U . . .
C6 C -0.5637(2) 0.13342(11) 0.3135(3) 0.0406(8) Uani 1 1 d . . . . .
C7 C -0.5032(2) 0.17420(11) 0.3033(3) 0.0386(8) Uani 1 1 d . . . . .
C2 C -0.5457(3) 0.21953(11) 0.3241(4) 0.0427(8) Uani 1 1 d . . . . .
C3 C -0.6372(3) 0.22336(12) 0.3658(4) 0.0485(9) Uani 1 1 d . . . . .
H3 H -0.662375 0.253372 0.383085 0.058 Uiso 1 1 calc R U . . .
C4 C -0.6919(2) 0.18195(13) 0.3818(4) 0.0464(8) Uani 1 1 d . . . . .
C5 C -0.6596(2) 0.13795(13) 0.3530(4) 0.0491(9) Uani 1 1 d . . . . .
H5 H -0.699849 0.110884 0.358949 0.059 Uiso 1 1 calc R U . . .
C1 C -0.5264(3) 0.30505(11) 0.3138(4) 0.0649(11) Uani 1 1 d . . . . .
H1A H -0.478163 0.328635 0.295786 0.097 Uiso 1 1 calc R U . . .
H1B H -0.597829 0.308729 0.236466 0.097 Uiso 1 1 calc R U . . .
H1C H -0.530409 0.309384 0.417237 0.097 Uiso 1 1 calc R U . . .
C13 C -0.3513(3) -0.05320(12) 0.2227(5) 0.0729(12) Uani 1 1 d . . . . .
H13A H -0.293689 -0.073387 0.287230 0.109 Uiso 1 1 calc R U . . .
H13B H -0.420528 -0.067623 0.211044 0.109 Uiso 1 1 calc R U . . .
H13C H -0.344164 -0.049500 0.120797 0.109 Uiso 1 1 calc R U . . .
C14 C -0.1193(3) 0.07066(11) 0.4934(4) 0.0472(8) Uani 1 1 d . . . . .
H14 H -0.077696 0.043022 0.526377 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0715(2) 0.11485(11) 0.5672(4) 0.0406(8) Uani 1 1 d . . . . .
C16 C 0.0267(3) 0.11283(12) 0.6991(4) 0.0493(9) Uani 1 1 d . . . . .
H16 H 0.054904 0.083391 0.743026 0.059 Uiso 1 1 calc R U . . .
C20 C -0.1137(2) 0.15899(11) 0.5010(4) 0.0363(7) Uani 1 1 d . . . . .
C21 C -0.0383(3) 0.28571(12) 0.5383(4) 0.0683(11) Uani 1 1 d . . . . .
H21A H -0.076802 0.311797 0.473451 0.102 Uiso 1 1 calc R U . . .
H21B H -0.032735 0.291457 0.645675 0.102 Uiso 1 1 calc R U . . .
H21C H 0.033520 0.283319 0.531662 0.102 Uiso 1 1 calc R U . . .
N4 N -0.3096(2) 0.15566(11) 0.6040(3) 0.0445(7) Uani 1 1 d . . . . .
N5 N -0.2959(3) 0.19243(12) 0.6658(4) 0.0708(9) Uani 1 1 d . . . . .
N6 N -0.2779(3) 0.30963(13) 0.5244(4) 0.0735(10) Uani 1 1 d . . . . .
N7 N -0.2949(2) 0.34651(12) 0.5677(3) 0.0478(7) Uani 1 1 d . . . . .
N8 N -0.3137(2) 0.38527(10) 0.6100(3) 0.0511(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C17 1.901(3) . ?
Br2 C4 1.904(3) . ?
Co1 O2 1.9036(19) . ?
Co1 N1 1.916(2) . ?
Co1 O1 1.9169(19) . ?
Co1 N2 1.927(3) . ?
Co1 N8 1.969(3) 4_565 ?
Co1 N3 1.971(3) . ?
Co1 Na1 3.4523(12) . ?
Na1 O1 2.376(2) . ?
Na1 N5 2.395(3) 4_565 ?
Na1 O2 2.398(2) . ?
Na1 O3 2.467(2) . ?
Na1 O4 2.475(2) . ?
Na1 N6 2.553(4) . ?
O4 C19 1.352(4) . ?
O4 C21 1.433(4) . ?
O1 C7 1.317(3) . ?
N1 C8 1.283(3) . ?
N1 C9 1.472(4) . ?
O2 C20 1.309(3) . ?
N3 N4 1.195(3) . ?
N2 C14 1.286(4) . ?
N2 C11 1.467(4) . ?
O3 C2 1.378(4) . ?
O3 C1 1.433(4) . ?
C17 C16 1.350(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.362(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.421(4) . ?
C11 C10 1.529(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 C9 1.509(4) . ?
C10 C12 1.531(5) . ?
C10 C13 1.533(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 C6 1.436(4) . ?
C8 H8 0.9300 . ?
C6 C7 1.403(4) . ?
C6 C5 1.417(4) . ?
C7 C2 1.416(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(4) . ?
C5 H5 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.436(4) . ?
C14 H14 0.9300 . ?
C15 C20 1.395(4) . ?
C15 C16 1.422(4) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
N4 N5 1.150(4) . ?
N6 N7 1.147(4) . ?
N7 N8 1.197(4) . ?

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 N1 174.32(10) . . ?
O2 Co1 O1 83.11(8) . . ?
N1 Co1 O1 91.23(10) . . ?
O2 Co1 N2 91.44(10) . . ?
N1 Co1 N2 94.23(11) . . ?
O1 Co1 N2 174.50(10) . . ?
O2 Co1 N8 90.21(10) . 4_565 ?
N1 Co1 N8 89.39(11) . 4_565 ?
O1 Co1 N8 90.56(10) . 4_565 ?
N2 Co1 N8 90.18(11) . 4_565 ?
O2 Co1 N3 90.87(10) . . ?
N1 Co1 N3 89.62(10) . . ?
O1 Co1 N3 90.43(9) . . ?
N2 Co1 N3 88.93(10) . . ?
N8 Co1 N3 178.62(12) 4_565 . ?
O2 Co1 Na1 41.85(6) . . ?
N1 Co1 Na1 132.49(8) . . ?
O1 Co1 Na1 41.27(6) . . ?
N2 Co1 Na1 133.28(8) . . ?
N8 Co1 Na1 90.71(9) 4_565 . ?
N3 Co1 Na1 90.67(8) . . ?
O1 Na1 N5 127.99(11) . 4_565 ?
O1 Na1 O2 64.13(7) . . ?
N5 Na1 O2 135.64(10) 4_565 . ?
O1 Na1 O3 65.49(7) . . ?
N5 Na1 O3 88.88(10) 4_565 . ?
O2 Na1 O3 127.16(8) . . ?
O1 Na1 O4 127.14(8) . . ?
N5 Na1 O4 97.03(10) 4_565 . ?
O2 Na1 O4 64.16(7) . . ?
O3 Na1 O4 152.01(9) . . ?
O1 Na1 N6 130.71(10) . . ?
N5 Na1 N6 79.41(11) 4_565 . ?
O2 Na1 N6 128.44(10) . . ?
O3 Na1 N6 76.93(10) . . ?
O4 Na1 N6 77.33(10) . . ?
O1 Na1 Co1 32.15(5) . . ?
N5 Na1 Co1 141.87(9) 4_565 . ?
O2 Na1 Co1 31.98(5) . . ?
O3 Na1 Co1 96.46(6) . . ?
O4 Na1 Co1 95.57(6) . . ?
N6 Na1 Co1 138.59(9) . . ?
C19 O4 C21 117.3(3) . . ?
C19 O4 Na1 116.62(18) . . ?
C21 O4 Na1 122.1(2) . . ?
C7 O1 Co1 121.78(18) . . ?
C7 O1 Na1 118.80(17) . . ?
Co1 O1 Na1 106.58(9) . . ?
C8 N1 C9 116.6(2) . . ?
C8 N1 Co1 122.2(2) . . ?
C9 N1 Co1 121.2(2) . . ?
C20 O2 Co1 123.86(18) . . ?
C20 O2 Na1 119.27(18) . . ?
Co1 O2 Na1 106.18(9) . . ?
N4 N3 Co1 114.8(2) . . ?
C14 N2 C11 115.7(3) . . ?
C14 N2 Co1 121.9(2) . . ?
C11 N2 Co1 122.3(2) . . ?
C2 O3 C1 117.1(2) . . ?
C2 O3 Na1 115.60(18) . . ?
C1 O3 Na1 123.96(19) . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 Br1 120.6(3) . . ?
C18 C17 Br1 118.2(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O4 C19 C18 125.6(3) . . ?
O4 C19 C20 113.9(3) . . ?
C18 C19 C20 120.5(3) . . ?
N2 C11 C10 113.7(2) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C9 C10 C11 109.7(3) . . ?
C9 C10 C12 111.4(3) . . ?
C11 C10 C12 110.8(3) . . ?
C9 C10 C13 108.0(3) . . ?
C11 C10 C13 106.9(3) . . ?
C12 C10 C13 109.9(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C9 C10 113.7(2) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C8 C6 126.4(3) . . ?
N1 C8 H8 116.8 . . ?
C6 C8 H8 116.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 C8 120.6(3) . . ?
C5 C6 C8 118.7(3) . . ?
O1 C7 C6 123.4(3) . . ?
O1 C7 C2 119.3(3) . . ?
C6 C7 C2 117.3(3) . . ?
C3 C2 O3 124.7(3) . . ?
C3 C2 C7 121.4(3) . . ?
O3 C2 C7 113.9(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 Br2 119.4(3) . . ?
C3 C4 Br2 118.6(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 127.0(3) . . ?
N2 C14 H14 116.5 . . ?
C15 C14 H14 116.5 . . ?
C20 C15 C16 120.3(3) . . ?
C20 C15 C14 120.7(3) . . ?
C16 C15 C14 118.6(3) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O2 C20 C15 123.6(3) . . ?
O2 C20 C19 118.1(3) . . ?
C15 C20 C19 118.2(3) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 N4 N3 179.1(3) . . ?
N4 N5 Na1 165.1(3) . 4_566 ?
N7 N6 Na1 157.9(3) . . ?
N6 N7 N8 178.7(4) . . ?
N7 N8 Co1 111.5(2) . 4_566 ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.061

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 324 80 ' '
2 1.000 0.500 0.500 324 80 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


