# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2010036'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H20 Co N3 O5 S, C H4 O, H2 O'
_chemical_formula_sum            'C21 H26 Co N3 O7 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         523.44

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
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                   8.0732(2)
_cell_length_b                   15.1381(5)
_cell_length_c                   18.8040(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.055(2)
_cell_angle_gamma                90
_cell_volume                     2292.34(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3509
_cell_measurement_theta_min      2.5292
_cell_measurement_theta_max      22.9654
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088

_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333


_diffrn_reflns_number            19547
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4067
_reflns_number_gt                3219
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1680
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.978
_refine_ls_number_reflns         4067
_refine_ls_number_parameters     311
_refine_ls_number_restraints     3
_refine_ls_number_constraints    45
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+9.8374P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.365
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.62388(7) 0.75072(4) 0.61424(3) 0.0225(2) Uani d . . . 1 . .
S S1 1.04741(13) 1.01489(8) 0.76520(6) 0.0256(3) Uani d . . . 1 . .
O O1S 0.0453(8) 0.5475(4) 0.9394(3) 0.0902(19) Uani d . . G 1 . .
H H1SA -0.0121 0.5912 0.9205 0.135 Uiso d U . G 1 . .
H H1SB 0.0408 0.503 0.91 0.135 Uiso d U . G 1 . .
O O1 0.7743(4) 0.6441(2) 0.64106(17) 0.0312(8) Uani d . . . 1 . .
O O2 0.9536(4) 0.6441(2) 0.55441(18) 0.0397(9) Uani d . . . 1 . .
O O3 0.7300(4) 0.8350(2) 0.69309(17) 0.0291(8) Uani d . . . 1 . .
O O4 0.9466(4) 0.8978(2) 0.64367(18) 0.0341(8) Uani d . . . 1 . .
O O5 0.8015(4) 0.7967(2) 0.54134(17) 0.0346(8) Uani d . . . 1 . .
H H19 0.8676 0.8351 0.5631 0.052 Uiso d U . R 1 . .
H H20 0.7493 0.8214 0.5044 0.052 Uiso d U . R 1 . .
O O6 0.7506(9) 0.6901(7) 0.8583(6) 0.202(6) Uani d . . . 1 . .
N N1 0.4606(4) 0.7100(2) 0.69126(19) 0.0238(8) Uani d . . . 1 . .
N N2 0.4140(5) 0.8443(2) 0.5965(2) 0.0296(9) Uani d . . D 1 . .
N N3 0.4915(5) 0.6939(3) 0.5244(2) 0.0269(9) Uani d . . . 1 . .
C C1 0.9026(6) 0.6174(3) 0.6118(3) 0.0318(11) Uani d . . . 1 . .
C C2 1.0003(6) 1.0456(3) 0.8497(2) 0.0319(11) Uani d . . . 1 . .
C C3 0.8730(7) 0.9970(4) 0.8725(3) 0.0409(13) Uani d . . . 1 . .
H H1 0.8306 1.0044 0.918 0.049 Uiso calc U . R 1 . .
C C4 0.8103(7) 0.9349(4) 0.8221(3) 0.0398(13) Uani d . . . 1 . .
H H2 0.7207 0.8962 0.8297 0.048 Uiso calc U . R 1 . .
C C5 0.8921(5) 0.9359(3) 0.7607(3) 0.0293(11) Uani d . . . 1 . .
C C6 0.8547(6) 0.8850(3) 0.6940(3) 0.0283(11) Uani d . . . 1 . .
C C7 0.3576(6) 0.8579(3) 0.6690(3) 0.0381(13) Uani d . . . 1 . .
H H4 0.2468 0.8863 0.6655 0.046 Uiso calc U . R 1 . .
H H3 0.4359 0.8978 0.6962 0.046 Uiso calc U . R 1 . .
C C8 0.3484(6) 0.7714(4) 0.7074(3) 0.0319(12) Uani d . . . 1 . .
C C9 0.2356(7) 0.7558(5) 0.7573(3) 0.0549(18) Uani d . . . 1 . .
H H5 0.1545 0.7991 0.7662 0.066 Uiso calc U . R 1 . .
C C10 0.2402(8) 0.6774(7) 0.7944(3) 0.070(2) Uani d . . . 1 . .
H H6 0.1648 0.6663 0.8299 0.084 Uiso calc U . R 1 . .
C C11 0.3558(8) 0.6161(5) 0.7788(3) 0.0565(19) Uani d . . . 1 . .
H H7 0.3626 0.5618 0.8041 0.068 Uiso calc U . R 1 . .
C C12 0.4640(7) 0.6328(3) 0.7259(3) 0.0349(12) Uani d . . . 1 . .
H H8 0.5414 0.5887 0.7143 0.042 Uiso calc U . R 1 . .
C C13 0.2797(6) 0.7999(3) 0.5515(3) 0.0298(11) Uani d . . . 1 . .
H H10 0.222 0.8445 0.5202 0.036 Uiso calc U . R 1 . .
H H9 0.1976 0.7753 0.5829 0.036 Uiso calc U . R 1 . .
C C14 0.3402(6) 0.7272(3) 0.5062(3) 0.0264(10) Uani d . . . 1 . .
C C15 0.2395(6) 0.6917(4) 0.4508(3) 0.0402(13) Uani d . . . 1 . .
H H15 0.133 0.7162 0.4384 0.048 Uiso calc U . R 1 . .
C C16 0.2956(7) 0.6201(4) 0.4136(3) 0.0392(13) Uani d . . . 1 . .
H H16 0.2273 0.5945 0.3758 0.047 Uiso calc U . R 1 . .
C C17 0.4512(7) 0.5863(4) 0.4317(3) 0.0376(12) Uani d . . . 1 . .
H H17 0.4921 0.5371 0.4069 0.045 Uiso calc U . R 1 . .
C C18 0.5461(6) 0.6258(3) 0.4868(2) 0.0333(11) Uani d . . . 1 . .
H H18 0.6548 0.6038 0.4986 0.04 Uiso calc U . R 1 . .
C C19 0.4598(10) 0.9321(4) 0.5674(5) 0.091(3) Uani d . . D 1 . .
C C20 0.4940(11) 0.9349(8) 0.4910(6) 0.091(6) Uani d . P D 0.6 . .
C C20A 0.405(2) 1.0240(9) 0.5438(9) 0.19(2) Uani d . P D 0.4 . .
C C21 0.9042(8) 0.6944(4) 0.8893(3) 0.0544(16) Uani d . . . 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.061(3) ?
Co1 O3 . 2.093(3) ?
Co1 N3 . 2.116(4) ?
Co1 N1 . 2.118(4) ?
Co1 O5 . 2.167(3) ?
Co1 N2 . 2.216(4) ?
S1 C2 . 1.723(5) ?
S1 C5 . 1.730(5) ?
O1S H1SA . 0.8699 ?
O1S H1SB . 0.8701 ?
O1 C1 . 1.272(6) ?
O2 C1 . 1.250(6) ?
O3 C6 . 1.257(6) ?
O4 C6 . 1.258(6) ?
O5 H19 . 0.8706 ?
O5 H20 . 0.8706 ?
O6 C21 . 1.334(9) ?
N1 C12 . 1.337(6) ?
N1 C8 . 1.347(6) ?
N2 C7 . 1.481(7) ?
N2 C13 . 1.488(6) ?
N2 C19 . 1.493(6) ?
N3 C18 . 1.343(6) ?
N3 C14 . 1.343(6) ?
C1 C2 2_746 1.496(7) ?
C2 C3 . 1.358(7) ?
C2 C1 2_756 1.496(7) ?
C3 C4 . 1.404(7) ?
C3 H1 . 0.95 ?
C4 C5 . 1.369(7) ?
C4 H2 . 0.95 ?
C5 C6 . 1.486(7) ?
C7 C8 . 1.501(8) ?
C7 H4 . 0.99 ?
C7 H3 . 0.99 ?
C8 C9 . 1.373(8) ?
C9 C10 . 1.376(11) ?
C9 H5 . 0.95 ?
C10 C11 . 1.362(11) ?
C10 H6 . 0.95 ?
C11 C12 . 1.392(8) ?
C11 H7 . 0.95 ?
C12 H8 . 0.95 ?
C13 C14 . 1.494(7) ?
C13 H10 . 0.99 ?
C13 H9 . 0.99 ?
C14 C15 . 1.385(7) ?
C15 C16 . 1.383(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.377(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.381(7) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.482(9) ?
C19 C20A . 1.517(10) ?
C20 C20A 3_676 1.25(2) ?
C20 C20 3_676 2.00(3) ?
C20A C20 3_676 1.25(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O3 . . 95.72(13) ?
O1 Co1 N3 . . 97.62(14) ?
O3 Co1 N3 . . 166.25(14) ?
O1 Co1 N1 . . 89.37(14) ?
O3 Co1 N1 . . 86.37(13) ?
N3 Co1 N1 . . 97.11(14) ?
O1 Co1 O5 . . 90.08(13) ?
O3 Co1 O5 . . 89.78(13) ?
N3 Co1 O5 . . 86.85(14) ?
N1 Co1 O5 . . 176.03(13) ?
O1 Co1 N2 . . 165.63(14) ?
O3 Co1 N2 . . 89.26(14) ?
N3 Co1 N2 . . 78.58(15) ?
N1 Co1 N2 . . 77.47(15) ?
O5 Co1 N2 . . 103.44(14) ?
C2 S1 C5 . . 91.4(2) ?
H1SA O1S H1SB . . 109.5 ?
C1 O1 Co1 . . 128.8(3) ?
C6 O3 Co1 . . 131.5(3) ?
Co1 O5 H19 . . 109.2 ?
Co1 O5 H20 . . 109.8 ?
H19 O5 H20 . . 109.4 ?
C12 N1 C8 . . 118.9(4) ?
C12 N1 Co1 . . 126.6(3) ?
C8 N1 Co1 . . 114.5(3) ?
C7 N2 C13 . . 109.1(4) ?
C7 N2 C19 . . 108.3(5) ?
C13 N2 C19 . . 112.5(4) ?
C7 N2 Co1 . . 103.4(3) ?
C13 N2 Co1 . . 108.4(3) ?
C19 N2 Co1 . . 114.7(4) ?
C18 N3 C14 . . 118.7(4) ?
C18 N3 Co1 . . 124.5(3) ?
C14 N3 Co1 . . 116.7(3) ?
O2 C1 O1 . . 126.8(4) ?
O2 C1 C2 . 2_746 117.4(4) ?
O1 C1 C2 . 2_746 115.9(4) ?
C3 C2 C1 . 2_756 128.5(5) ?
C3 C2 S1 . . 111.5(4) ?
C1 C2 S1 2_756 . 120.0(4) ?
C2 C3 C4 . . 113.2(5) ?
C2 C3 H1 . . 123.4 ?
C4 C3 H1 . . 123.4 ?
C5 C4 C3 . . 112.9(4) ?
C5 C4 H2 . . 123.5 ?
C3 C4 H2 . . 123.6 ?
C4 C5 C6 . . 128.6(4) ?
C4 C5 S1 . . 111.0(4) ?
C6 C5 S1 . . 120.2(4) ?
O3 C6 O4 . . 126.7(5) ?
O3 C6 C5 . . 116.0(4) ?
O4 C6 C5 . . 117.3(4) ?
N2 C7 C8 . . 110.5(4) ?
N2 C7 H4 . . 109.5 ?
C8 C7 H4 . . 109.5 ?
N2 C7 H3 . . 109.5 ?
C8 C7 H3 . . 109.5 ?
H4 C7 H3 . . 108.1 ?
N1 C8 C9 . . 121.6(6) ?
N1 C8 C7 . . 115.9(4) ?
C9 C8 C7 . . 122.5(5) ?
C8 C9 C10 . . 119.9(6) ?
C8 C9 H5 . . 120.0 ?
C10 C9 H5 . . 120.0 ?
C11 C10 C9 . . 118.3(6) ?
C11 C10 H6 . . 120.9 ?
C9 C10 H6 . . 120.9 ?
C10 C11 C12 . . 120.2(6) ?
C10 C11 H7 . . 119.9 ?
C12 C11 H7 . . 119.9 ?
N1 C12 C11 . . 121.0(6) ?
N1 C12 H8 . . 119.5 ?
C11 C12 H8 . . 119.5 ?
N2 C13 C14 . . 113.7(4) ?
N2 C13 H10 . . 108.8 ?
C14 C13 H10 . . 108.8 ?
N2 C13 H9 . . 108.8 ?
C14 C13 H9 . . 108.8 ?
H10 C13 H9 . . 107.7 ?
N3 C14 C15 . . 121.4(5) ?
N3 C14 C13 . . 117.3(4) ?
C15 C14 C13 . . 121.1(4) ?
C16 C15 C14 . . 119.3(5) ?
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C17 C16 C15 . . 119.5(5) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C16 C17 C18 . . 118.2(5) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
N3 C18 C17 . . 122.9(5) ?
N3 C18 H18 . . 118.6 ?
C17 C18 H18 . . 118.6 ?
C20 C19 N2 . . 116.7(6) ?
C20 C19 C20A . . 76.2(9) ?
N2 C19 C20A . . 148.0(11) ?
C20A C20 C19 3_676 . 134.0(13) ?
C20A C20 C20 3_676 3_676 64.7(8) ?
C19 C20 C20 . 3_676 82.8(9) ?
C20 C20A C19 3_676 . 114.9(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co1 O1 C1 O2 . . . . -9.6(8) ?
Co1 O1 C1 C2 . . . 2_746 171.3(3) ?
C5 S1 C2 C3 . . . . 0.3(4) ?
C5 S1 C2 C1 . . . 2_756 179.8(4) ?
C1 C2 C3 C4 2_756 . . . 180.0(5) ?
S1 C2 C3 C4 . . . . -0.6(7) ?
C2 C3 C4 C5 . . . . 0.6(7) ?
C3 C4 C5 C6 . . . . -175.3(5) ?
C3 C4 C5 S1 . . . . -0.3(6) ?
C2 S1 C5 C4 . . . . 0.0(4) ?
C2 S1 C5 C6 . . . . 175.5(4) ?
Co1 O3 C6 O4 . . . . 2.2(7) ?
Co1 O3 C6 C5 . . . . 179.8(3) ?
C4 C5 C6 O3 . . . . 1.1(8) ?
S1 C5 C6 O3 . . . . -173.5(3) ?
C4 C5 C6 O4 . . . . 179.0(5) ?
S1 C5 C6 O4 . . . . 4.4(6) ?
C13 N2 C7 C8 . . . . 70.6(5) ?
C19 N2 C7 C8 . . . . -166.7(4) ?
Co1 N2 C7 C8 . . . . -44.6(4) ?
C12 N1 C8 C9 . . . . -1.4(7) ?
Co1 N1 C8 C9 . . . . -178.8(4) ?
C12 N1 C8 C7 . . . . 177.0(4) ?
Co1 N1 C8 C7 . . . . -0.3(5) ?
N2 C7 C8 N1 . . . . 32.4(6) ?
N2 C7 C8 C9 . . . . -149.1(5) ?
N1 C8 C9 C10 . . . . 2.8(8) ?
C7 C8 C9 C10 . . . . -175.6(5) ?
C8 C9 C10 C11 . . . . -1.6(9) ?
C9 C10 C11 C12 . . . . -0.9(9) ?
C8 N1 C12 C11 . . . . -1.1(7) ?
Co1 N1 C12 C11 . . . . 175.9(3) ?
C10 C11 C12 N1 . . . . 2.3(8) ?
C7 N2 C13 C14 . . . . -136.7(4) ?
C19 N2 C13 C14 . . . . 103.2(6) ?
Co1 N2 C13 C14 . . . . -24.7(5) ?
C18 N3 C14 C15 . . . . 1.3(7) ?
Co1 N3 C14 C15 . . . . -176.4(4) ?
C18 N3 C14 C13 . . . . 176.9(4) ?
Co1 N3 C14 C13 . . . . -0.8(5) ?
N2 C13 C14 N3 . . . . 18.1(6) ?
N2 C13 C14 C15 . . . . -166.2(4) ?
N3 C14 C15 C16 . . . . 0.3(8) ?
C13 C14 C15 C16 . . . . -175.2(5) ?
C14 C15 C16 C17 . . . . -0.8(8) ?
C15 C16 C17 C18 . . . . -0.2(8) ?
C14 N3 C18 C17 . . . . -2.4(7) ?
Co1 N3 C18 C17 . . . . 175.1(4) ?
C16 C17 C18 N3 . . . . 1.8(8) ?
C7 N2 C19 C20 . . . . -170.6(6) ?
C13 N2 C19 C20 . . . . -50.0(8) ?
Co1 N2 C19 C20 . . . . 74.5(7) ?
C7 N2 C19 C20A . . . . -63.1(18) ?
C13 N2 C19 C20A . . . . 57.5(19) ?
Co1 N2 C19 C20A . . . . -178.0(16) ?
N2 C19 C20 C20A . . . 3_676 -142.8(13) ?
C20A C19 C20 C20A . . . 3_676 68.6(16) ?
N2 C19 C20 C20 . . . 3_676 173.5(7) ?
C20A C19 C20 C20 . . . 3_676 24.9(8) ?
C20 C19 C20A C20 . . . 3_676 -47.5(14) ?
N2 C19 C20A C20 . . . 3_676 -166.2(15) ?


#===END

#

_vrf_PLAT043_1                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by... 
RESPONSE: Hydrogens for two disordered methylene groups and methanol 
could not be added for convergence of refinement.
;
_vrf_PLAT213_1                   
;
PROBLEM:  ...has ADP max/min Ratio .....  
RESPONSE: This atom is part of the disordered methylene carbon atom.
;
_vrf_PLAT315_1                   
;
PROBLEM:  Singly Bonded Carbon Detected (H-atoms Missing)
RESPONSE: Hydrogen atoms could not be added for convergence of refinement.
;
_vrf_PLAT420_1                   
;
PROBLEM:  D-H Without Acceptor  
RESPONSE: Geometric parameters for these hydrogens are fine.
;

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2010037'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
;
2(C21 H20 Co N3 O4 S), C
H4 O, 2H2 O, O0.50
;
_chemical_formula_sum            'C43 H48 Co2 N6 O11.50 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1014.85

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.911(18)
_cell_length_b                   15.89(3)
_cell_length_c                   16.97(3)
_cell_angle_alpha                117.14(2)
_cell_angle_beta                 90.21(3)
_cell_angle_gamma                105.58(2)
_cell_volume                     2266.(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1128
_cell_measurement_theta_min      2.1669
_cell_measurement_theta_max      20.7699
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       'rod shaped'
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052

_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            23875
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7966
_reflns_number_gt                5018
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2098
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_number_reflns         7966
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+0.3105P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.02804(8) 0.79533(6) 0.08062(5) 0.0269(2) Uani d . . . 1 . .
Co Co2 0.64784(8) 0.19311(6) 0.41825(5) 0.0304(3) Uani d . . . 1 . .
N N1 0.0302(4) 0.9495(3) 0.1262(3) 0.0245(11) Uani d . . . 1 . .
N N2 0.0879(4) 0.8570(3) 0.2162(3) 0.0209(10) Uani d . . . 1 . .
N N3 -0.0633(5) 0.6657(3) 0.0914(3) 0.0277(11) Uani d . . . 1 . .
N N4 0.5656(5) 0.0379(3) 0.3723(3) 0.0252(11) Uani d . . . 1 . .
N N5 0.7101(4) 0.1302(3) 0.2834(3) 0.0238(11) Uani d . . . 1 . .
N N6 0.7352(5) 0.3229(4) 0.4082(4) 0.0382(13) Uani d . . . 1 . .
O O1 0.8173(4) 0.7380(3) -0.0333(3) 0.0326(10) Uani d . . . 1 . .
O O2 0.1597(4) 0.7829(3) 0.0346(3) 0.0328(10) Uani d . . . 1 . .
O O3 0.1155(4) 0.7349(3) -0.1127(3) 0.0332(10) Uani d . . . 1 . .
O O4 0.7508(4) 0.8008(3) 0.0998(3) 0.0314(10) Uani d . . . 1 . .
O O5 0.8595(4) 0.2939(4) 0.6124(3) 0.0450(12) Uani d . . . 1 . .
O O6 1.5442(4) 0.2522(3) 0.5315(3) 0.0385(11) Uani d . . . 1 . .
O O7 0.8437(4) 0.1987(3) 0.4645(3) 0.0327(10) Uani d . . . 1 . .
O O8 1.4256(4) 0.1946(3) 0.3986(3) 0.0390(11) Uani d . . . 1 . .
O O11 0.592(2) 0.5932(14) 0.6400(13) 0.158(7) Uiso d . P . 0.5 . .
O O12 0.3875(6) 0.5929(6) 0.1429(4) 0.099(2) Uani d . . . 1 . .
H H12A 0.3804 0.6127 0.1961 0.149 Uiso calc U . R 1 . .
S S1 0.45263(14) 0.77826(11) 0.03842(9) 0.0243(4) Uani d . . . 1 . .
S S2 1.14501(14) 0.21404(11) 0.45952(10) 0.0256(4) Uani d . . . 1 . .
C C1 0.1909(5) 0.7540(4) -0.0447(4) 0.0239(13) Uani d . . . 1 . .
C C2 0.3342(5) 0.7391(4) -0.0549(4) 0.0237(13) Uani d . . . 1 . .
C C3 0.3900(5) 0.6985(4) -0.1317(4) 0.0271(13) Uani d . . . 1 . .
H H1 0.3407 0.6729 -0.1885 0.032 Uiso calc U . R 1 . .
C C4 0.5316(6) 0.6993(4) -0.1160(4) 0.0287(14) Uani d . . . 1 . .
H H2 0.5852 0.6743 -0.1611 0.034 Uiso calc U . R 1 . .
C C5 0.5796(5) 0.7416(4) -0.0262(4) 0.0261(13) Uani d . . . 1 . .
C C6 0.7227(6) 0.7610(4) 0.0168(4) 0.0263(13) Uani d . . . 1 . .
C C7 -0.0248(6) 0.9982(5) 0.0944(4) 0.0307(14) Uani d . . . 1 . .
H H3 -0.1039 0.9623 0.0504 0.037 Uiso calc U . R 1 . .
C C8 0.0295(6) 1.0989(5) 0.1233(4) 0.0342(15) Uani d . . . 1 . .
H H4 -0.0113 1.1297 0.0989 0.041 Uiso calc U . R 1 . .
C C9 0.1466(6) 1.1528(5) 0.1897(4) 0.0329(15) Uani d . . . 1 . .
H H5 0.1863 1.2206 0.2106 0.039 Uiso calc U . R 1 . .
C C10 0.2030(6) 1.1037(4) 0.2241(4) 0.0305(14) Uani d . . . 1 . .
H H6 0.2803 1.1385 0.2695 0.037 Uiso calc U . R 1 . .
C C11 0.1436(5) 1.0023(4) 0.1907(4) 0.0220(12) Uani d . . . 1 . .
C C12 0.2036(5) 0.9422(4) 0.2233(4) 0.0223(12) Uani d . . . 1 . .
H H7 0.2743 0.9187 0.1873 0.027 Uiso calc U . R 1 . .
H H8 0.2487 0.9841 0.2851 0.027 Uiso calc U . R 1 . .
C C13 -0.0047(5) 0.8869(4) 0.2867(4) 0.0222(12) Uani d . . . 1 . .
H H9 -0.0802 0.8279 0.2763 0.027 Uiso calc U . R 1 . .
H H10 -0.0483 0.931 0.279 0.027 Uiso calc U . R 1 . .
C C14 0.0655(5) 0.9384(4) 0.3846(3) 0.0221(12) Uani d . . . 1 . .
H H11 0.1019 0.8927 0.3949 0.027 Uiso calc U . R 1 . .
H H12 0.1452 0.9952 0.3951 0.027 Uiso calc U . R 1 . .
C C15 -0.0361(5) 0.9730(4) 0.4514(3) 0.0217(12) Uani d . . . 1 . .
H H13 -0.1142 0.9159 0.4423 0.026 Uiso calc U . R 1 . .
H H14 -0.0747 1.017 0.44 0.026 Uiso calc U . R 1 . .
C C16 0.1380(5) 0.7740(4) 0.2119(4) 0.0249(13) Uani d . . . 1 . .
H H16 0.1587 0.7841 0.272 0.03 Uiso calc U . R 1 . .
H H15 0.2246 0.7744 0.1854 0.03 Uiso calc U . R 1 . .
C C17 0.0271(5) 0.6746(4) 0.1569(4) 0.0264(13) Uani d . . . 1 . .
C C18 0.0224(6) 0.5929(4) 0.1698(4) 0.0314(14) Uani d . . . 1 . .
H H17 0.0841 0.5998 0.2153 0.038 Uiso calc U . R 1 . .
O O9 0.6726(7) 0.4187(5) 0.7054(4) 0.0830(19) Uani d . . G 1 . .
H H9A 0.6591 0.3701 0.653 0.124 Uiso d U . G 1 . .
H H9B 0.7393 0.4676 0.7093 0.124 Uiso d U . G 1 . .
C C19 -0.0748(7) 0.5020(5) 0.1143(4) 0.0418(17) Uani d . . . 1 . .
H H18 -0.0779 0.4469 0.1214 0.05 Uiso calc U . R 1 . .
C C20 -0.1673(7) 0.4934(5) 0.0481(4) 0.0401(16) Uani d . . . 1 . .
H H19 -0.2346 0.4331 0.0107 0.048 Uiso calc U . R 1 . .
C C21 -0.1574(6) 0.5754(4) 0.0390(4) 0.0319(15) Uani d . . . 1 . .
H H20 -0.2193 0.5691 -0.0062 0.038 Uiso calc U . R 1 . .
C C22 0.9087(6) 0.2510(4) 0.5436(4) 0.0259(13) Uani d . . . 1 . .
C C23 1.0645(5) 0.2622(4) 0.5530(4) 0.0224(12) Uani d . . . 1 . .
C C24 1.1611(6) 0.3089(4) 0.6297(4) 0.0303(14) Uani d . . . 1 . .
H H21 1.1379 0.3404 0.6868 0.036 Uiso calc U . R 1 . .
C C25 1.2978(6) 0.3043(5) 0.6133(4) 0.0313(14) Uani d . . . 1 . .
H H22 1.3742 0.3319 0.6585 0.038 Uiso calc U . R 1 . .
C C26 1.3076(6) 0.2555(4) 0.5251(4) 0.0261(13) Uani d . . . 1 . .
C C27 1.4321(6) 0.2323(4) 0.4822(4) 0.0285(14) Uani d . . . 1 . .
C C28 0.4663(6) -0.0072(4) 0.4053(4) 0.0285(14) Uani d . . . 1 . .
H H23 0.4189 0.0302 0.4484 0.034 Uiso calc U . R 1 . .
C C29 0.4319(6) -0.1081(5) 0.3770(4) 0.0351(15) Uani d . . . 1 . .
H H24 0.3644 -0.1374 0.4022 0.042 Uiso calc U . R 1 . .
C C30 0.4987(6) -0.1646(5) 0.3112(4) 0.0331(15) Uani d . . . 1 . .
H H25 0.4779 -0.2323 0.2918 0.04 Uiso calc U . R 1 . .
C C31 0.5979(6) -0.1180(4) 0.2747(4) 0.0263(13) Uani d . . . 1 . .
H H26 0.642 -0.1546 0.2286 0.032 Uiso calc U . R 1 . .
C C32 0.6300(5) -0.0173(4) 0.3075(4) 0.0217(13) Uani d . . . 1 . .
C C33 0.7433(6) 0.0401(4) 0.2737(4) 0.0245(13) Uani d . . . 1 . .
H H28 0.8352 0.0596 0.3078 0.029 Uiso calc U . R 1 . .
H H27 0.7472 -0.0023 0.2113 0.029 Uiso calc U . R 1 . .
C C34 0.5911(5) 0.1040(4) 0.2129(4) 0.0235(13) Uani d . . . 1 . .
H H30 0.569 0.1642 0.2249 0.028 Uiso calc U . R 1 . .
H H29 0.5081 0.0598 0.2192 0.028 Uiso calc U . R 1 . .
C C35 0.6174(5) 0.0549(4) 0.1157(3) 0.0240(13) Uani d . . . 1 . .
H H31 0.6442 -0.0038 0.1036 0.029 Uiso calc U . R 1 . .
H H32 0.6958 0.1004 0.1073 0.029 Uiso calc U . R 1 . .
C C36 0.4867(5) 0.0251(4) 0.0486(3) 0.0232(12) Uani d . . . 1 . .
H H33 0.4079 -0.0198 0.0574 0.028 Uiso calc U . R 1 . .
H H34 0.4607 0.0839 0.0601 0.028 Uiso calc U . R 1 . .
C C37 0.8345(5) 0.2093(4) 0.2886(4) 0.0254(13) Uani d . . . 1 . .
H H36 0.8456 0.2001 0.2287 0.03 Uiso calc U . R 1 . .
H H35 0.9186 0.2038 0.3128 0.03 Uiso calc U . R 1 . .
C C38 0.8220(6) 0.3124(4) 0.3466(4) 0.0296(14) Uani d . . . 1 . .
C C39 0.9045(7) 0.3922(5) 0.3390(5) 0.0419(17) Uani d . . . 1 . .
H H37 0.9657 0.3832 0.2965 0.05 Uiso calc U . R 1 . .
C C40 0.8956(8) 0.4864(6) 0.3953(6) 0.063(2) Uani d . . . 1 . .
H H38 0.9496 0.5409 0.3902 0.076 Uiso calc U . R 1 . .
C C41 0.8067(9) 0.4978(5) 0.4581(6) 0.063(2) Uani d . . . 1 . .
H H39 0.7997 0.5603 0.497 0.076 Uiso calc U . R 1 . .
C C42 0.7282(8) 0.4155(5) 0.4627(5) 0.055(2) Uani d . . . 1 . .
H H40 0.6671 0.4234 0.5053 0.066 Uiso calc U . R 1 . .
C C43 0.5255(9) 0.5836(7) 0.1286(6) 0.089(3) Uani d . . . 1 . .
H H43 0.5941 0.6387 0.1768 0.133 Uiso calc U . R 1 . .
H H44 0.5457 0.5829 0.0731 0.133 Uiso calc U . R 1 . .
H H42 0.5296 0.5228 0.1262 0.133 Uiso calc U . R 1 . .
O O10 0.1538(7) 0.3889(6) 0.2042(5) 0.112(3) Uani d . . G 1 . .
H H10B 0.1925 0.3981 0.2533 0.167 Uiso d U . G 1 . .
H H10A 0.2228 0.4046 0.1788 0.167 Uiso d U . G 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 . 2.044(5) ?
Co1 N3 . 2.087(6) ?
Co1 N1 . 2.108(6) ?
Co1 O1 1_455 2.130(5) ?
Co1 N2 . 2.211(6) ?
Co1 O4 1_455 2.237(5) ?
Co1 C6 1_455 2.508(7) ?
Co2 O7 . 2.055(5) ?
Co2 N6 . 2.096(6) ?
Co2 N4 . 2.125(6) ?
Co2 O6 1_455 2.125(5) ?
Co2 N5 . 2.208(6) ?
Co2 O8 1_455 2.235(5) ?
Co2 C27 1_455 2.501(7) ?
N1 C7 . 1.340(7) ?
N1 C11 . 1.346(7) ?
N2 C12 . 1.476(7) ?
N2 C13 . 1.491(7) ?
N2 C16 . 1.503(7) ?
N3 C21 . 1.353(7) ?
N3 C17 . 1.356(7) ?
N4 C28 . 1.337(7) ?
N4 C32 . 1.345(7) ?
N5 C37 . 1.473(7) ?
N5 C33 . 1.492(7) ?
N5 C34 . 1.505(7) ?
N6 C38 . 1.336(8) ?
N6 C42 . 1.358(8) ?
O1 C6 . 1.282(7) ?
O1 Co1 1_655 2.130(5) ?
O2 C1 . 1.278(7) ?
O3 C1 . 1.239(7) ?
O4 C6 . 1.245(7) ?
O4 Co1 1_655 2.237(5) ?
O5 C22 . 1.234(7) ?
O6 C27 . 1.263(7) ?
O6 Co2 1_655 2.125(5) ?
O7 C22 . 1.263(7) ?
O8 C27 . 1.258(7) ?
O8 Co2 1_655 2.235(5) ?
O12 C43 . 1.424(10) ?
S1 C5 . 1.717(6) ?
S1 C2 . 1.723(6) ?
S2 C23 . 1.723(6) ?
S2 C26 . 1.736(6) ?
C1 C2 . 1.500(8) ?
C2 C3 . 1.360(8) ?
C3 C4 . 1.423(8) ?
C4 C5 . 1.374(8) ?
C5 C6 . 1.480(7) ?
C6 Co1 1_655 2.508(7) ?
C7 C8 . 1.382(9) ?
C8 C9 . 1.387(8) ?
C9 C10 . 1.383(8) ?
C10 C11 . 1.385(8) ?
C11 C12 . 1.535(7) ?
C13 C14 . 1.537(7) ?
C14 C15 . 1.529(7) ?
C15 C15 2_576 1.530(10) ?
C16 C17 . 1.513(8) ?
C17 C18 . 1.401(8) ?
C18 C19 . 1.381(8) ?
C19 C20 . 1.381(9) ?
C20 C21 . 1.359(9) ?
C22 C23 . 1.505(8) ?
C23 C24 . 1.374(8) ?
C24 C25 . 1.398(8) ?
C25 C26 . 1.356(8) ?
C26 C27 . 1.481(8) ?
C27 Co2 1_655 2.501(7) ?
C28 C29 . 1.386(9) ?
C29 C30 . 1.379(9) ?
C30 C31 . 1.390(8) ?
C31 C32 . 1.374(8) ?
C32 C33 . 1.533(8) ?
C34 C35 . 1.528(8) ?
C35 C36 . 1.539(7) ?
C36 C36 2_655 1.530(11) ?
C37 C38 . 1.520(8) ?
C38 C39 . 1.373(9) ?
C39 C40 . 1.388(10) ?
C40 C41 . 1.365(11) ?
C41 C42 . 1.367(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 N3 . . 91.27(18) ?
O2 Co1 N1 . . 93.60(17) ?
N3 Co1 N1 . . 156.51(19) ?
O2 Co1 O1 . 1_455 107.1(2) ?
N3 Co1 O1 . 1_455 97.97(18) ?
N1 Co1 O1 . 1_455 102.52(17) ?
O2 Co1 N2 . . 86.69(19) ?
N3 Co1 N2 . . 79.90(18) ?
N1 Co1 N2 . . 77.46(16) ?
O1 Co1 N2 1_455 . 166.18(16) ?
O2 Co1 O4 . 1_455 167.23(16) ?
N3 Co1 O4 . 1_455 93.19(17) ?
N1 Co1 O4 . 1_455 87.05(16) ?
O1 Co1 O4 1_455 1_455 60.46(17) ?
N2 Co1 O4 . 1_455 105.88(18) ?
O2 Co1 C6 . 1_455 137.7(2) ?
N3 Co1 C6 . 1_455 96.59(18) ?
N1 Co1 C6 . 1_455 95.19(18) ?
O1 Co1 C6 1_455 1_455 30.73(17) ?
N2 Co1 C6 . 1_455 135.59(18) ?
O4 Co1 C6 1_455 1_455 29.73(18) ?
O7 Co2 N6 . . 91.3(2) ?
O7 Co2 N4 . . 92.41(18) ?
N6 Co2 N4 . . 156.6(2) ?
O7 Co2 O6 . 1_455 107.18(19) ?
N6 Co2 O6 . 1_455 98.7(2) ?
N4 Co2 O6 . 1_455 102.20(19) ?
O7 Co2 N5 . . 86.43(19) ?
N6 Co2 N5 . . 79.6(2) ?
N4 Co2 N5 . . 77.66(18) ?
O6 Co2 N5 1_455 . 166.35(15) ?
O7 Co2 O8 . 1_455 167.33(17) ?
N6 Co2 O8 . 1_455 93.33(19) ?
N4 Co2 O8 . 1_455 87.97(18) ?
O6 Co2 O8 1_455 1_455 60.46(18) ?
N5 Co2 O8 . 1_455 105.99(18) ?
O7 Co2 C27 . 1_455 137.4(2) ?
N6 Co2 C27 . 1_455 97.6(2) ?
N4 Co2 C27 . 1_455 95.2(2) ?
O6 Co2 C27 1_455 1_455 30.33(17) ?
N5 Co2 C27 . 1_455 136.13(18) ?
O8 Co2 C27 1_455 1_455 30.14(18) ?
C7 N1 C11 . . 117.7(5) ?
C7 N1 Co1 . . 128.0(4) ?
C11 N1 Co1 . . 114.1(3) ?
C12 N2 C13 . . 112.6(4) ?
C12 N2 C16 . . 113.4(4) ?
C13 N2 C16 . . 111.6(4) ?
C12 N2 Co1 . . 102.7(3) ?
C13 N2 Co1 . . 111.9(3) ?
C16 N2 Co1 . . 103.9(3) ?
C21 N3 C17 . . 117.7(5) ?
C21 N3 Co1 . . 128.3(4) ?
C17 N3 Co1 . . 113.8(4) ?
C28 N4 C32 . . 118.7(5) ?
C28 N4 Co2 . . 126.7(4) ?
C32 N4 Co2 . . 114.4(4) ?
C37 N5 C33 . . 114.0(4) ?
C37 N5 C34 . . 112.2(4) ?
C33 N5 C34 . . 111.5(4) ?
C37 N5 Co2 . . 104.0(3) ?
C33 N5 Co2 . . 103.5(3) ?
C34 N5 Co2 . . 111.0(3) ?
C38 N6 C42 . . 117.8(6) ?
C38 N6 Co2 . . 113.5(4) ?
C42 N6 Co2 . . 128.1(5) ?
C6 O1 Co1 . 1_655 91.1(4) ?
C1 O2 Co1 . . 130.3(3) ?
C6 O4 Co1 . 1_655 87.3(3) ?
C27 O6 Co2 . 1_655 91.5(4) ?
C22 O7 Co2 . . 127.1(4) ?
C27 O8 Co2 . 1_655 86.7(3) ?
C5 S1 C2 . . 91.5(3) ?
C23 S2 C26 . . 91.5(3) ?
O3 C1 O2 . . 127.5(5) ?
O3 C1 C2 . . 117.7(5) ?
O2 C1 C2 . . 114.8(5) ?
C3 C2 C1 . . 128.2(5) ?
C3 C2 S1 . . 111.8(4) ?
C1 C2 S1 . . 120.1(4) ?
C2 C3 C4 . . 112.9(5) ?
C5 C4 C3 . . 111.9(5) ?
C4 C5 C6 . . 128.0(5) ?
C4 C5 S1 . . 111.9(4) ?
C6 C5 S1 . . 120.0(5) ?
O4 C6 O1 . . 121.1(5) ?
O4 C6 C5 . . 120.6(5) ?
O1 C6 C5 . . 118.3(5) ?
O4 C6 Co1 . 1_655 63.0(3) ?
O1 C6 Co1 . 1_655 58.1(3) ?
C5 C6 Co1 . 1_655 175.9(5) ?
N1 C7 C8 . . 123.7(5) ?
C7 C8 C9 . . 118.2(5) ?
C10 C9 C8 . . 118.7(6) ?
C9 C10 C11 . . 119.6(5) ?
N1 C11 C10 . . 122.1(5) ?
N1 C11 C12 . . 115.4(5) ?
C10 C11 C12 . . 122.5(5) ?
N2 C12 C11 . . 109.6(4) ?
N2 C13 C14 . . 117.2(4) ?
C15 C14 C13 . . 112.9(4) ?
C14 C15 C15 . 2_576 112.5(5) ?
N2 C16 C17 . . 111.0(4) ?
N3 C17 C18 . . 121.0(5) ?
N3 C17 C16 . . 117.7(5) ?
C18 C17 C16 . . 121.3(5) ?
C19 C18 C17 . . 119.3(6) ?
C18 C19 C20 . . 119.6(6) ?
C21 C20 C19 . . 118.3(6) ?
N3 C21 C20 . . 124.1(6) ?
O5 C22 O7 . . 127.5(5) ?
O5 C22 C23 . . 117.5(5) ?
O7 C22 C23 . . 115.0(5) ?
C24 C23 C22 . . 128.8(5) ?
C24 C23 S2 . . 110.7(4) ?
C22 C23 S2 . . 120.5(4) ?
C23 C24 C25 . . 113.4(5) ?
C26 C25 C24 . . 113.2(5) ?
C25 C26 C27 . . 128.9(5) ?
C25 C26 S2 . . 111.2(4) ?
C27 C26 S2 . . 119.9(4) ?
O8 C27 O6 . . 121.3(6) ?
O8 C27 C26 . . 120.1(5) ?
O6 C27 C26 . . 118.6(6) ?
O8 C27 Co2 . 1_655 63.1(3) ?
O6 C27 Co2 . 1_655 58.2(3) ?
C26 C27 Co2 . 1_655 176.5(4) ?
N4 C28 C29 . . 121.9(6) ?
C30 C29 C28 . . 119.5(6) ?
C29 C30 C31 . . 118.4(6) ?
C32 C31 C30 . . 119.2(6) ?
N4 C32 C31 . . 122.3(5) ?
N4 C32 C33 . . 115.5(5) ?
C31 C32 C33 . . 122.2(5) ?
N5 C33 C32 . . 110.4(4) ?
N5 C34 C35 . . 116.5(4) ?
C34 C35 C36 . . 112.6(5) ?
C36 C36 C35 2_655 . 112.3(6) ?
N5 C37 C38 . . 112.5(5) ?
N6 C38 C39 . . 121.9(6) ?
N6 C38 C37 . . 117.6(5) ?
C39 C38 C37 . . 120.4(6) ?
C38 C39 C40 . . 119.5(7) ?
C41 C40 C39 . . 119.1(7) ?
C40 C41 C42 . . 118.6(7) ?
N6 C42 C41 . . 123.1(7) ?


#===END

#

_vrf_PLAT417_2                   
;
PROBLEM: Short Inter D-H..H-D 
RESPONSE: This distance is more than the allowed 1.8 Ang by IUCr.
;
_vrf_PLAT420_2                   
;
PROBLEM:  D-H Without Acceptor
RESPONSE: Geometric parameters for these hydrogens are fine.
;
#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2010039'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H36 Co2 N6 O8 S2'
_chemical_formula_sum            'C44 H36 Co2 N6 O8 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         958.77

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.643(2)
_cell_length_b                   14.622(4)
_cell_length_c                   14.166(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.433(16)
_cell_angle_gamma                90
_cell_volume                     1993.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6772
_cell_measurement_theta_min      2.4877
_cell_measurement_theta_max      24.9996
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12474
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             3483
_reflns_number_gt                3073
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1142
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_number_reflns         3483
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.66896(3) 0.47108(2) 0.20858(2) 0.01305(15) Uani d . . . 1 . .
S S1 0.89365(5) 0.28331(4) 0.45317(4) 0.01761(17) Uani d . . . 1 . .
N N1 0.74204(17) 0.57639(12) 0.31972(12) 0.0137(4) Uani d . . . 1 . .
N N2 0.48568(19) 0.53448(12) 0.24150(13) 0.0164(4) Uani d . . . 1 . .
N N3 0.78759(18) 0.55833(13) 0.13299(12) 0.0168(4) Uani d . . . 1 . .
O O1 0.77888(15) 0.38265(10) 0.28814(10) 0.0178(3) Uani d . . . 1 . .
O O2 0.97372(16) 0.39390(11) 0.21053(11) 0.0262(4) Uani d . . . 1 . .
O O3 0.94466(18) 0.19552(11) 0.64651(12) 0.0266(4) Uani d . . . 1 . .
O O4 1.11303(17) 0.10489(11) 0.59792(11) 0.0249(4) Uani d . . . 1 . .
C C1 1.0273(2) 0.17052(15) 0.58847(16) 0.0198(5) Uani d . . . 1 . .
C C2 1.0327(2) 0.22035(15) 0.49692(15) 0.0187(5) Uani d . . . 1 . .
C C3 1.1408(2) 0.22394(16) 0.43820(15) 0.0196(5) Uani d . . . 1 . .
H H1 1.2243 0.193 0.4497 0.024 Uiso calc U . R 1 . .
C C4 1.1108(2) 0.28009(15) 0.35825(16) 0.0208(5) Uani d . . . 1 . .
H H2 1.1738 0.2919 0.3126 0.025 Uiso calc U . R 1 . .
C C5 0.9800(2) 0.31491(15) 0.35526(15) 0.0167(5) Uani d . . . 1 . .
C C6 0.9084(2) 0.36836(15) 0.27779(15) 0.0176(5) Uani d . . . 1 . .
C C7 0.4416(2) 0.55925(16) 0.56257(14) 0.0173(5) Uani d . . . 1 . .
H H6 0.4027 0.5998 0.6041 0.021 Uiso calc U . R 1 . .
C C8 0.5683(2) 0.57929(15) 0.52739(14) 0.0173(5) Uani d . . . 1 . .
H H5 0.6146 0.6326 0.5466 0.021 Uiso calc U . R 1 . .
C C9 0.6285(2) 0.52070(15) 0.46325(15) 0.0161(5) Uani d . . . 1 . .
C C10 0.7625(2) 0.54674(15) 0.42071(15) 0.0159(5) Uani d . . . 1 . .
H H4 0.8059 0.5961 0.4575 0.019 Uiso calc U . R 1 . .
H H3 0.8251 0.4948 0.4245 0.019 Uiso calc U . R 1 . .
C C11 0.8770(2) 0.60802(15) 0.28760(14) 0.0164(5) Uani d . . . 1 . .
H H14 0.9493 0.5655 0.3094 0.02 Uiso calc U . R 1 . .
H H13 0.8991 0.6673 0.3152 0.02 Uiso calc U . R 1 . .
C C12 0.8742(2) 0.61515(15) 0.18145(15) 0.0164(5) Uani d . . . 1 . .
C C13 0.9621(2) 0.67357(16) 0.13617(17) 0.0238(5) Uani d . . . 1 . .
H H15 1.0187 0.7147 0.1705 0.029 Uiso calc U . R 1 . .
C C14 0.9635(2) 0.66921(18) 0.03829(17) 0.0281(6) Uani d . . . 1 . .
H H16 1.0235 0.7064 0.0065 0.034 Uiso calc U . R 1 . .
C C15 0.8763(2) 0.60998(16) -0.01159(16) 0.0247(5) Uani d . . . 1 . .
H H17 0.8769 0.6063 -0.0771 0.03 Uiso calc U . R 1 . .
C C16 0.7882(2) 0.55614(17) 0.03729(15) 0.0220(5) Uani d . . . 1 . .
H H18 0.7272 0.5171 0.0037 0.026 Uiso calc U . R 1 . .
C C17 0.6390(2) 0.65003(14) 0.30878(15) 0.0154(4) Uani d . . . 1 . .
H H8 0.6596 0.6881 0.2553 0.018 Uiso calc U . R 1 . .
H H7 0.644 0.6881 0.365 0.018 Uiso calc U . R 1 . .
C C18 0.4954(2) 0.61143(15) 0.29354(15) 0.0172(5) Uani d . . . 1 . .
C C19 0.3803(2) 0.65306(16) 0.32775(16) 0.0202(5) Uani d . . . 1 . .
H H9 0.39 0.7059 0.3641 0.024 Uiso calc U . R 1 . .
C C20 0.2506(2) 0.61555(17) 0.30758(17) 0.0253(5) Uani d . . . 1 . .
H H10 0.1718 0.6428 0.3299 0.03 Uiso calc U . R 1 . .
C C21 0.2396(2) 0.53657(16) 0.25357(17) 0.0249(6) Uani d . . . 1 . .
H H11 0.1536 0.5099 0.2386 0.03 Uiso calc U . R 1 . .
C C22 0.3598(2) 0.49848(17) 0.22262(16) 0.0218(5) Uani d . . . 1 . .
H H12 0.3527 0.4451 0.1869 0.026 Uiso calc U . R 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 4_565 1.9701(16) ?
Co1 O1 . 1.9805(15) ?
Co1 N3 . 2.0565(18) ?
Co1 N2 . 2.0734(18) ?
Co1 N1 . 2.2832(18) ?
S1 C2 . 1.711(2) ?
S1 C5 . 1.723(2) ?
N1 C17 . 1.467(3) ?
N1 C11 . 1.479(3) ?
N1 C10 . 1.496(3) ?
N2 C22 . 1.335(3) ?
N2 C18 . 1.345(3) ?
N3 C12 . 1.338(3) ?
N3 C16 . 1.356(3) ?
O1 C6 . 1.283(3) ?
O2 C6 . 1.231(3) ?
O3 C1 . 1.234(3) ?
O4 C1 . 1.269(3) ?
O4 Co1 4_666 1.9700(16) ?
C1 C2 . 1.491(3) ?
C2 C3 . 1.373(3) ?
C3 C4 . 1.415(3) ?
C3 H1 . 0.93 ?
C4 C5 . 1.359(3) ?
C4 H2 . 0.93 ?
C5 C6 . 1.484(3) ?
C7 C8 . 1.378(3) ?
C7 C9 3_666 1.389(3) ?
C7 H6 . 0.93 ?
C8 C9 . 1.400(3) ?
C8 H5 . 0.93 ?
C9 C7 3_666 1.389(3) ?
C9 C10 . 1.507(3) ?
C10 H4 . 0.97 ?
C10 H3 . 0.97 ?
C11 C12 . 1.506(3) ?
C11 H14 . 0.97 ?
C11 H13 . 0.97 ?
C12 C13 . 1.387(3) ?
C13 C14 . 1.389(3) ?
C13 H15 . 0.93 ?
C14 C15 . 1.373(4) ?
C14 H16 . 0.93 ?
C15 C16 . 1.375(3) ?
C15 H17 . 0.93 ?
C16 H18 . 0.93 ?
C17 C18 . 1.499(3) ?
C17 H8 . 0.97 ?
C17 H7 . 0.97 ?
C18 C19 . 1.379(3) ?
C19 C20 . 1.380(3) ?
C19 H9 . 0.93 ?
C20 C21 . 1.386(3) ?
C20 H10 . 0.93 ?
C21 C22 . 1.380(3) ?
C21 H11 . 0.93 ?
C22 H12 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Co1 O1 4_565 . 101.33(7) ?
O4 Co1 N3 4_565 . 94.00(7) ?
O1 Co1 N3 . . 113.95(7) ?
O4 Co1 N2 4_565 . 103.57(7) ?
O1 Co1 N2 . . 126.74(7) ?
N3 Co1 N2 . . 110.36(7) ?
O4 Co1 N1 4_565 . 170.90(7) ?
O1 Co1 N1 . . 85.14(7) ?
N3 Co1 N1 . . 77.43(7) ?
N2 Co1 N1 . . 77.03(7) ?
C2 S1 C5 . . 91.73(11) ?
C17 N1 C11 . . 109.95(17) ?
C17 N1 C10 . . 111.29(16) ?
C11 N1 C10 . . 108.48(16) ?
C17 N1 Co1 . . 104.06(12) ?
C11 N1 Co1 . . 103.87(12) ?
C10 N1 Co1 . . 118.77(13) ?
C22 N2 C18 . . 118.15(19) ?
C22 N2 Co1 . . 123.76(15) ?
C18 N2 Co1 . . 117.71(14) ?
C12 N3 C16 . . 119.17(18) ?
C12 N3 Co1 . . 117.88(13) ?
C16 N3 Co1 . . 122.79(15) ?
C6 O1 Co1 . . 122.18(14) ?
C1 O4 Co1 . 4_666 131.01(15) ?
O3 C1 O4 . . 126.6(2) ?
O3 C1 C2 . . 119.5(2) ?
O4 C1 C2 . . 113.9(2) ?
C3 C2 C1 . . 127.8(2) ?
C3 C2 S1 . . 111.52(17) ?
C1 C2 S1 . . 120.69(17) ?
C2 C3 C4 . . 112.4(2) ?
C2 C3 H1 . . 123.8 ?
C4 C3 H1 . . 123.8 ?
C5 C4 C3 . . 112.8(2) ?
C5 C4 H2 . . 123.6 ?
C3 C4 H2 . . 123.6 ?
C4 C5 C6 . . 127.6(2) ?
C4 C5 S1 . . 111.52(17) ?
C6 C5 S1 . . 120.73(15) ?
O2 C6 O1 . . 125.9(2) ?
O2 C6 C5 . . 119.67(19) ?
O1 C6 C5 . . 114.47(18) ?
C8 C7 C9 . 3_666 120.8(2) ?
C8 C7 H6 . . 119.6 ?
C9 C7 H6 3_666 . 119.6 ?
C7 C8 C9 . . 121.0(2) ?
C7 C8 H5 . . 119.5 ?
C9 C8 H5 . . 119.5 ?
C7 C9 C8 3_666 . 118.2(2) ?
C7 C9 C10 3_666 . 121.54(19) ?
C8 C9 C10 . . 120.2(2) ?
N1 C10 C9 . . 112.87(17) ?
N1 C10 H4 . . 109.0 ?
C9 C10 H4 . . 109.0 ?
N1 C10 H3 . . 109.0 ?
C9 C10 H3 . . 109.0 ?
H4 C10 H3 . . 107.8 ?
N1 C11 C12 . . 111.44(17) ?
N1 C11 H14 . . 109.3 ?
C12 C11 H14 . . 109.3 ?
N1 C11 H13 . . 109.3 ?
C12 C11 H13 . . 109.3 ?
H14 C11 H13 . . 108.0 ?
N3 C12 C13 . . 121.7(2) ?
N3 C12 C11 . . 116.26(17) ?
C13 C12 C11 . . 122.0(2) ?
C12 C13 C14 . . 118.4(2) ?
C12 C13 H15 . . 120.8 ?
C14 C13 H15 . . 120.8 ?
C15 C14 C13 . . 120.0(2) ?
C15 C14 H16 . . 120.0 ?
C13 C14 H16 . . 120.0 ?
C14 C15 C16 . . 118.7(2) ?
C14 C15 H17 . . 120.7 ?
C16 C15 H17 . . 120.7 ?
N3 C16 C15 . . 122.0(2) ?
N3 C16 H18 . . 119.0 ?
C15 C16 H18 . . 119.0 ?
N1 C17 C18 . . 110.67(17) ?
N1 C17 H8 . . 109.5 ?
C18 C17 H8 . . 109.5 ?
N1 C17 H7 . . 109.5 ?
C18 C17 H7 . . 109.5 ?
H8 C17 H7 . . 108.1 ?
N2 C18 C19 . . 122.1(2) ?
N2 C18 C17 . . 115.28(18) ?
C19 C18 C17 . . 122.6(2) ?
C18 C19 C20 . . 119.4(2) ?
C18 C19 H9 . . 120.3 ?
C20 C19 H9 . . 120.3 ?
C19 C20 C21 . . 118.9(2) ?
C19 C20 H10 . . 120.5 ?
C21 C20 H10 . . 120.5 ?
C22 C21 C20 . . 118.3(2) ?
C22 C21 H11 . . 120.8 ?
C20 C21 H11 . . 120.8 ?
N2 C22 C21 . . 123.2(2) ?
N2 C22 H12 . . 118.4 ?
C21 C22 H12 . . 118.4 ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2010038'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2 (C22 H23 Co N3 O5 S), C2H6O, 2 (H2O)'
_chemical_formula_sum            'C46 H56 Co2 N6 O13 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1082.94

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.1292(10)
_cell_length_b                   16.1977(18)
_cell_length_c                   17.632(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.443(7)
_cell_angle_gamma                90
_cell_volume                     2604.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2900
_cell_measurement_theta_min      2.2329
_cell_measurement_theta_max      22.3815
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128

_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19903
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             4591
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2130
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         4591
_refine_ls_number_parameters     316
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1250P)²+4.3587P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
S S 0.1246 0.1234 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.34942(8) 0.21932(4) 0.19270(4) 0.0260(3) Uani d . . . 1 . .
S S1 -0.02423(16) 0.42618(9) 0.23863(8) 0.0322(4) Uani d . . . 1 . .
O O1S 0.9408(7) 0.0611(4) 0.9491(3) 0.0776(17) Uani d . . G 1 . .
H H1SA 0.92 0.0379 0.9068 0.116 Uiso d U . G 1 . .
H H1SB 0.9 0.031 0.9816 0.116 Uiso d U . G 1 . .
O O1 0.2740(4) 0.1692(2) 0.0863(2) 0.0320(9) Uani d . . . 1 . .
H H1A 0.3449 0.1677 0.056 0.048 Uiso d U . R 1 . .
H H1B 0.2115 0.2018 0.0644 0.048 Uiso d U . R 1 . .
O O2 0.0782(5) 0.2907(2) 0.0656(2) 0.0394(10) Uani d . . . 1 . .
O O3 0.2466(4) 0.1327(2) 0.2578(2) 0.0325(9) Uani d . . . 1 . .
O O4 0.1656(4) 0.0476(2) 0.1645(2) 0.0373(10) Uani d . . . 1 . .
N N1 0.4189(5) 0.2893(3) 0.2870(3) 0.0281(10) Uani d . . . 1 . .
N N2 0.5381(5) 0.1444(3) 0.1806(3) 0.0291(11) Uani d . . . 1 . .
O O8 0.1626(5) 0.2943(3) 0.1873(2) 0.0395(10) Uani d . . . 1 . .
C C1 0.5384(6) 0.3361(3) 0.2800(3) 0.0294(13) Uani d . . . 1 . .
C C2 0.6113(7) 0.3312(4) 0.2057(3) 0.0356(14) Uani d . . . 1 . .
H H2A 0.6502 0.3851 0.1937 0.043 Uiso calc U . R 1 . .
H H2B 0.6932 0.2931 0.2108 0.043 Uiso calc U . R 1 . .
N N3 0.5118(5) 0.3037(3) 0.1423(2) 0.0289(11) Uani d . . . 1 . .
C C4 0.4236(7) 0.3721(4) 0.1056(3) 0.0386(15) Uani d . . . 1 . .
H H4A 0.3674 0.3977 0.1447 0.046 Uiso calc U . R 1 . .
H H4B 0.3536 0.347 0.0696 0.046 Uiso calc U . R 1 . .
C C5 0.5012(7) 0.4407(4) 0.0641(3) 0.0387(14) Uani d . . . 1 . .
H H5 0.5901 0.4568 0.0937 0.046 Uiso calc U . R 1 . .
C C6 0.3960(8) 0.5140(4) 0.0588(4) 0.0485(17) Uani d . . . 1 . .
H H6A 0.3048 0.4965 0.0336 0.058 Uiso calc U . R 1 . .
H H6B 0.3744 0.5318 0.1097 0.058 Uiso calc U . R 1 . .
C C7 0.5428(9) 0.4151(5) -0.0166(4) 0.059(2) Uani d . . . 1 . .
H H7A 0.6147 0.3711 -0.0131 0.071 Uiso calc U . R 1 . .
H H7B 0.4565 0.3942 -0.0443 0.071 Uiso calc U . R 1 . .
C C8 0.5690(6) 0.0725(3) 0.2169(3) 0.0332(13) Uani d . . . 1 . .
H H8 0.5092 0.0558 0.2554 0.04 Uiso calc U . R 1 . .
C C9 0.6845(7) 0.0234(4) 0.1992(4) 0.0475(17) Uani d . . . 1 . .
H H9 0.7012 -0.0265 0.2243 0.057 Uiso calc U . R 1 . .
C C10 0.7760(8) 0.0492(5) 0.1435(4) 0.055(2) Uani d . . . 1 . .
H H10 0.8561 0.0171 0.1312 0.066 Uiso calc U . R 1 . .
C C11 0.7476(7) 0.1225(4) 0.1065(4) 0.0479(17) Uani d . . . 1 . .
H H11 0.8075 0.1406 0.0684 0.057 Uiso calc U . R 1 . .
C C12 0.6288(6) 0.1689(4) 0.1267(3) 0.0335(14) Uani d . . . 1 . .
C C13 0.5909(7) 0.2513(4) 0.0896(3) 0.0340(14) Uani d . . . 1 . .
H H13A 0.6801 0.2788 0.0755 0.041 Uiso calc U . R 1 . .
H H13B 0.5304 0.2422 0.0438 0.041 Uiso calc U . R 1 . .
C C14 0.0845(6) 0.3199(4) 0.1320(4) 0.0326(13) Uani d . . . 1 . .
C C15 -0.0042(6) 0.3955(3) 0.1467(3) 0.0287(12) Uani d . . . 1 . .
C C16 0.1217(6) 0.0122(3) 0.2909(3) 0.0314(13) Uani d . . . 1 . .
C C17 -0.1352(6) 0.5162(3) 0.1317(3) 0.0340(13) Uani d . . . 1 . .
H H17 -0.1828 0.5589 0.1055 0.041 Uiso calc U . R 1 . .
C C18 -0.0698(6) 0.4492(3) 0.0959(3) 0.0339(13) Uani d . . . 1 . .
H H18 -0.0709 0.442 0.0436 0.041 Uiso calc U . R 1 . .
C C19 0.1814(6) 0.0687(3) 0.2332(3) 0.0295(13) Uani d . . . 1 . .
C C20 0.5938(7) 0.3854(3) 0.3393(3) 0.0382(15) Uani d . . . 1 . .
H H20 0.6771 0.4175 0.3335 0.046 Uiso calc U . R 1 . .
C C21 0.5227(8) 0.3855(4) 0.4065(3) 0.0442(17) Uani d . . . 1 . .
H H21 0.5588 0.4172 0.4471 0.053 Uiso calc U . R 1 . .
C C22 0.3992(8) 0.3392(4) 0.4137(3) 0.0442(16) Uani d . . . 1 . .
H H22 0.3498 0.3395 0.4587 0.053 Uiso calc U . R 1 . .
C C23 0.3491(7) 0.2921(3) 0.3528(3) 0.0337(13) Uani d . . . 1 . .
H H23 0.2641 0.2612 0.3573 0.04 Uiso calc U . R 1 . .
O O6 0.1210(12) 0.7639(6) 0.0452(6) 0.061(3) Uiso d . P D 0.5 . .
H H6 0.0581 0.8 0.0423 0.092 Uiso calc U P R 0.5 . .
C C25 0.1045(18) 0.7175(9) 0.1119(7) 0.061(4) Uiso d . P D 0.5 . .
H H25A 0.152 0.6676 0.0949 0.074 Uiso calc U P R 0.5 . .
H H25B 0.0009 0.7055 0.1038 0.074 Uiso calc U P R 0.5 . .
C C24 0.115(3) 0.6980(16) 0.1966(8) 0.121(8) Uiso d . P D 0.5 . .
H H24A 0.2155 0.6975 0.2141 0.182 Uiso calc U P R 0.5 . .
H H24B 0.0717 0.6449 0.2052 0.182 Uiso calc U P R 0.5 . .
H H24C 0.0626 0.7394 0.2237 0.182 Uiso calc U P R 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O3 . 2.064(4) ?
Co1 N1 . 2.089(4) ?
Co1 O8 . 2.093(4) ?
Co1 N2 . 2.125(4) ?
Co1 O1 . 2.132(4) ?
Co1 N3 . 2.229(5) ?
S1 C15 . 1.712(6) ?
S1 C16 2 1.721(6) ?
O1S H1SA . 0.8493 ?
O1S H1SB . 0.8502 ?
O1 H1A . 0.8567 ?
O1 H1B . 0.8569 ?
O2 C14 . 1.263(7) ?
O3 C19 . 1.262(6) ?
O4 C19 . 1.261(7) ?
N1 C1 . 1.339(7) ?
N1 C23 . 1.347(7) ?
N2 C12 . 1.346(7) ?
N2 C8 . 1.353(7) ?
O8 C14 . 1.252(7) ?
C1 C20 . 1.394(8) ?
C1 C2 . 1.496(8) ?
C2 N3 . 1.479(7) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
N3 C13 . 1.471(7) ?
N3 C4 . 1.501(7) ?
C4 C5 . 1.522(9) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 C6 . 1.527(8) ?
C5 C7 . 1.545(9) ?
C5 H5 . 0.98 ?
C6 C7 3_665 1.491(10) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C6 3_665 1.491(10) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C9 . 1.368(8) ?
C8 H8 . 0.93 ?
C9 C10 . 1.380(10) ?
C9 H9 . 0.93 ?
C10 C11 . 1.376(9) ?
C10 H10 . 0.93 ?
C11 C12 . 1.379(8) ?
C11 H11 . 0.93 ?
C12 C13 . 1.520(8) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.496(8) ?
C15 C18 . 1.368(8) ?
C16 C17 2_545 1.366(8) ?
C16 C19 . 1.490(8) ?
C16 S1 2_545 1.722(6) ?
C17 C16 2 1.366(8) ?
C17 C18 . 1.402(8) ?
C17 H17 . 0.93 ?
C18 H18 . 0.93 ?
C20 C21 . 1.375(9) ?
C20 H20 . 0.93 ?
C21 C22 . 1.365(10) ?
C21 H21 . 0.93 ?
C22 C23 . 1.379(9) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?
O6 C25 . 1.410(9) ?
O6 H6 . 0.82 ?
C25 C24 . 1.525(10) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Co1 N1 . . 93.21(16) ?
O3 Co1 O8 . . 91.78(16) ?
N1 Co1 O8 . . 86.59(17) ?
O3 Co1 N2 . . 93.30(16) ?
N1 Co1 N2 . . 99.76(18) ?
O8 Co1 N2 . . 171.62(17) ?
O3 Co1 O1 . . 95.32(15) ?
N1 Co1 O1 . . 169.52(16) ?
O8 Co1 O1 . . 87.06(16) ?
N2 Co1 O1 . . 85.84(16) ?
O3 Co1 N3 . . 164.73(16) ?
N1 Co1 N3 . . 78.48(16) ?
O8 Co1 N3 . . 100.39(17) ?
N2 Co1 N3 . . 75.77(17) ?
O1 Co1 N3 . . 94.49(15) ?
C15 S1 C16 . 2 91.3(3) ?
H1SA O1S H1SB . . 104.5 ?
Co1 O1 H1A . . 109.5 ?
Co1 O1 H1B . . 110.2 ?
H1A O1 H1B . . 104.0 ?
C19 O3 Co1 . . 125.9(4) ?
C1 N1 C23 . . 118.6(5) ?
C1 N1 Co1 . . 117.0(4) ?
C23 N1 Co1 . . 124.4(4) ?
C12 N2 C8 . . 117.7(5) ?
C12 N2 Co1 . . 115.4(4) ?
C8 N2 Co1 . . 126.7(4) ?
C14 O8 Co1 . . 131.6(4) ?
N1 C1 C20 . . 121.7(5) ?
N1 C1 C2 . . 116.5(5) ?
C20 C1 C2 . . 121.7(5) ?
N3 C2 C1 . . 113.3(5) ?
N3 C2 H2A . . 108.9 ?
C1 C2 H2A . . 108.9 ?
N3 C2 H2B . . 108.9 ?
C1 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C13 N3 C2 . . 110.5(5) ?
C13 N3 C4 . . 115.0(4) ?
C2 N3 C4 . . 113.9(4) ?
C13 N3 Co1 . . 104.5(3) ?
C2 N3 Co1 . . 106.3(3) ?
C4 N3 Co1 . . 105.7(3) ?
N3 C4 C5 . . 119.6(5) ?
N3 C4 H4A . . 107.4 ?
C5 C4 H4A . . 107.4 ?
N3 C4 H4B . . 107.4 ?
C5 C4 H4B . . 107.4 ?
H4A C4 H4B . . 106.9 ?
C4 C5 C6 . . 107.0(5) ?
C4 C5 C7 . . 112.6(6) ?
C6 C5 C7 . . 109.3(5) ?
C4 C5 H5 . . 109.3 ?
C6 C5 H5 . . 109.3 ?
C7 C5 H5 . . 109.3 ?
C7 C6 C5 3_665 . 112.4(5) ?
C7 C6 H6A 3_665 . 109.1 ?
C5 C6 H6A . . 109.1 ?
C7 C6 H6B 3_665 . 109.1 ?
C5 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.9 ?
C6 C7 C5 3_665 . 111.4(6) ?
C6 C7 H7A 3_665 . 109.3 ?
C5 C7 H7A . . 109.3 ?
C6 C7 H7B 3_665 . 109.3 ?
C5 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
N2 C8 C9 . . 122.7(6) ?
N2 C8 H8 . . 118.6 ?
C9 C8 H8 . . 118.6 ?
C8 C9 C10 . . 118.8(6) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 119.5(6) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 118.7(6) ?
C10 C11 H11 . . 120.6 ?
C12 C11 H11 . . 120.6 ?
N2 C12 C11 . . 122.5(6) ?
N2 C12 C13 . . 115.3(5) ?
C11 C12 C13 . . 122.2(6) ?
N3 C13 C12 . . 110.1(5) ?
N3 C13 H13A . . 109.7 ?
C12 C13 H13A . . 109.7 ?
N3 C13 H13B . . 109.7 ?
C12 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
O8 C14 O2 . . 126.8(5) ?
O8 C14 C15 . . 115.5(5) ?
O2 C14 C15 . . 117.6(5) ?
C18 C15 C14 . . 129.2(5) ?
C18 C15 S1 . . 112.0(4) ?
C14 C15 S1 . . 118.8(4) ?
C17 C16 C19 2_545 . 129.3(5) ?
C17 C16 S1 2_545 2_545 111.4(4) ?
C19 C16 S1 . 2_545 119.3(4) ?
C16 C17 C18 2 . 113.0(5) ?
C16 C17 H17 2 . 123.5 ?
C18 C17 H17 . . 123.5 ?
C15 C18 C17 . . 112.3(5) ?
C15 C18 H18 . . 123.8 ?
C17 C18 H18 . . 123.8 ?
O4 C19 O3 . . 125.8(5) ?
O4 C19 C16 . . 117.4(5) ?
O3 C19 C16 . . 116.8(5) ?
C21 C20 C1 . . 118.5(6) ?
C21 C20 H20 . . 120.7 ?
C1 C20 H20 . . 120.7 ?
C22 C21 C20 . . 120.1(6) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 118.6(6) ?
C21 C22 H22 . . 120.7 ?
C23 C22 H22 . . 120.7 ?
N1 C23 C22 . . 122.4(6) ?
N1 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C25 O6 H6 . . 109.5 ?
O6 C25 C24 . . 157.5(17) ?
O6 C25 H25A . . 96.9 ?
C24 C25 H25A . . 96.9 ?
O6 C25 H25B . . 96.9 ?
C24 C25 H25B . . 96.9 ?
H25A C25 H25B . . 103.5 ?
C25 C24 H24A . . 109.5 ?
C25 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C25 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 N1 C1 C20 . . . . 1.8(8) ?
Co1 N1 C1 C20 . . . . 179.8(4) ?
C23 N1 C1 C2 . . . . -179.6(5) ?
Co1 N1 C1 C2 . . . . -1.7(6) ?
N1 C1 C2 N3 . . . . 23.6(7) ?
C20 C1 C2 N3 . . . . -157.8(5) ?
C1 C2 N3 C13 . . . . -143.8(5) ?
C1 C2 N3 C4 . . . . 85.0(6) ?
C1 C2 N3 Co1 . . . . -31.0(5) ?
C13 N3 C4 C5 . . . . -64.3(7) ?
C2 N3 C4 C5 . . . . 64.6(7) ?
Co1 N3 C4 C5 . . . . -179.1(4) ?
N3 C4 C5 C6 . . . . -159.8(5) ?
N3 C4 C5 C7 . . . . 80.1(7) ?
C4 C5 C6 C7 . . . 3_665 -177.8(6) ?
C7 C5 C6 C7 . . . 3_665 -55.7(9) ?
C4 C5 C7 C6 . . . 3_665 173.9(6) ?
C6 C5 C7 C6 . . . 3_665 55.1(9) ?
C12 N2 C8 C9 . . . . -2.1(8) ?
Co1 N2 C8 C9 . . . . 172.1(5) ?
N2 C8 C9 C10 . . . . 1.8(10) ?
C8 C9 C10 C11 . . . . -1.0(11) ?
C9 C10 C11 C12 . . . . 0.6(11) ?
C8 N2 C12 C11 . . . . 1.7(9) ?
Co1 N2 C12 C11 . . . . -173.2(5) ?
C8 N2 C12 C13 . . . . -178.3(5) ?
Co1 N2 C12 C13 . . . . 6.8(6) ?
C10 C11 C12 N2 . . . . -1.0(10) ?
C10 C11 C12 C13 . . . . 179.0(6) ?
C2 N3 C13 C12 . . . . 69.9(6) ?
C4 N3 C13 C12 . . . . -159.5(5) ?
Co1 N3 C13 C12 . . . . -44.1(5) ?
N2 C12 C13 N3 . . . . 27.1(7) ?
C11 C12 C13 N3 . . . . -153.0(6) ?
Co1 O8 C14 O2 . . . . 18.6(9) ?
Co1 O8 C14 C15 . . . . -158.2(4) ?
O8 C14 C15 C18 . . . . 162.2(6) ?
O2 C14 C15 C18 . . . . -15.0(9) ?
O8 C14 C15 S1 . . . . -14.2(7) ?
O2 C14 C15 S1 . . . . 168.6(4) ?
C16 S1 C15 C18 2 . . . 0.0(4) ?
C16 S1 C15 C14 2 . . . 177.0(4) ?
C14 C15 C18 C17 . . . . -175.9(5) ?
S1 C15 C18 C17 . . . . 0.7(6) ?
C16 C17 C18 C15 2 . . . -1.3(7) ?
Co1 O3 C19 O4 . . . . -1.4(8) ?
Co1 O3 C19 C16 . . . . 176.8(3) ?
C17 C16 C19 O4 2_545 . . . 173.5(6) ?
S1 C16 C19 O4 2_545 . . . -4.6(7) ?
C17 C16 C19 O3 2_545 . . . -4.9(9) ?
S1 C16 C19 O3 2_545 . . . 177.0(4) ?
N1 C1 C20 C21 . . . . -0.1(9) ?
C2 C1 C20 C21 . . . . -178.6(6) ?
C1 C20 C21 C22 . . . . -1.1(9) ?
C20 C21 C22 C23 . . . . 0.7(10) ?
C1 N1 C23 C22 . . . . -2.2(8) ?
Co1 N1 C23 C22 . . . . 180.0(4) ?
C21 C22 C23 N1 . . . . 1.0(9) ?


#===END

#

_vrf_PLAT415_3                   
;
PROBLEM: Short Inter D-H..H-D 
RESPONSE: This distance is more than the allowed 1.8 Ang by IUCr.
;
_vrf_PLAT420_3                   
;
PROBLEM:  D-H Without Acceptor
RESPONSE: Geometric parameters for these hydrogens are fine.
;
#
