# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2259434'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H42 Cl Co N10 O8'
_chemical_formula_weight         717.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   12.8143(7)
_cell_length_b                   17.6436(10)
_cell_length_c                   14.6798(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3319.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.964
_cell_measurement_theta_max      25.080

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106239
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_full        25.080
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2957
_reflns_number_gt                2735
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.1560P)²+4.6158P] 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         2957
_refine_ls_number_parameters     231
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2265
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.083
_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 0.500000 0.63532(4) 0.750000 0.0408(3) Uani 1 2 d S T P A .
N1 N 0.4205(3) 0.6875(2) 0.5018(2) 0.0581(9) Uani 1 1 d . . . . .
H1 H 0.441159 0.697640 0.564875 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3378(5) 0.7413(3) 0.4774(4) 0.0778(15) Uani 1 1 d . . . . .
H1A H 0.278466 0.733345 0.516152 0.117 Uiso 1 1 calc R U . . .
H1B H 0.362984 0.792121 0.484994 0.117 Uiso 1 1 calc R U . . .
H1C H 0.317838 0.733535 0.415043 0.117 Uiso 1 1 calc R U . . .
C2 C 0.5129(5) 0.6981(5) 0.4436(4) 0.095(2) Uani 1 1 d . . . . .
H2A H 0.565844 0.662335 0.460736 0.143 Uiso 1 1 calc R U . . .
H2B H 0.493942 0.690069 0.381025 0.143 Uiso 1 1 calc R U . . .
H2C H 0.539088 0.748655 0.450976 0.143 Uiso 1 1 calc R U . . .
C3 C 0.3839(4) 0.6067(3) 0.4963(3) 0.0660(12) Uani 1 1 d . . . . .
H3A H 0.441485 0.574027 0.513601 0.079 Uiso 1 1 calc R U . . .
H3B H 0.367182 0.595545 0.433225 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2902(4) 0.5860(3) 0.5543(3) 0.0651(12) Uani 1 1 d . . . . .
H4A H 0.257905 0.541311 0.528202 0.078 Uiso 1 1 calc R U . . .
H4B H 0.239948 0.626999 0.550131 0.078 Uiso 1 1 calc R U . . .
N2 N 0.3571(3) 0.63633(17) 0.7035(2) 0.0455(8) Uani 1 1 d . . . . .
C5 C 0.3115(4) 0.5704(2) 0.6558(3) 0.0629(12) Uani 1 1 d . . . . .
H5A H 0.246483 0.556541 0.685359 0.075 Uiso 1 1 calc R U . . .
H5B H 0.358798 0.527725 0.661050 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2943(3) 0.6923(2) 0.7174(3) 0.0472(9) Uani 1 1 d . . . . .
H6A H 0.235726 0.671385 0.750916 0.057 Uiso 1 1 calc R U . . .
H6B H 0.267517 0.706234 0.657941 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3200(3) 0.7622(2) 0.7620(2) 0.0415(9) Uani 1 1 d . . . . .
C8 C 0.2529(3) 0.8248(3) 0.7487(2) 0.0549(12) Uani 1 1 d . . . . .
H8 H 0.192675 0.819140 0.714035 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2757(4) 0.8931(3) 0.7862(3) 0.0599(11) Uani 1 1 d . . . . .
H9 H 0.231972 0.934300 0.775940 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3648(4) 0.9015(2) 0.8401(3) 0.0577(11) Uani 1 1 d . . . . .
H10 H 0.379470 0.948507 0.865758 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4312(3) 0.8417(2) 0.8562(2) 0.0441(8) Uani 1 1 d . . . . .
O1 O 0.46980(19) 0.71138(14) 0.83762(15) 0.0369(6) Uani 1 1 d . . . . .
C12 C 0.4084(3) 0.76925(19) 0.8183(2) 0.0367(8) Uani 1 1 d . . . . .
C13 C 0.5570(6) 0.9161(3) 0.9323(4) 0.0890(19) Uani 1 1 d . . . . .
H13A H 0.619520 0.910424 0.967759 0.133 Uiso 1 1 calc R U . . .
H13B H 0.572077 0.945215 0.878647 0.133 Uiso 1 1 calc R U . . .
H13C H 0.505049 0.941772 0.967888 0.133 Uiso 1 1 calc R U . . .
O2 O 0.5196(3) 0.84414(18) 0.9069(2) 0.0574(8) Uani 1 1 d . . . . .
N3 N 0.5451(4) 0.5568(2) 0.6634(3) 0.0747(13) Uani 1 1 d . . . . .
N4A N 0.6307(5) 0.5757(3) 0.6079(4) 0.0544(12) Uani 0.646(5) 1 d . . P A 1
N5A N 0.7117(6) 0.5856(4) 0.5702(4) 0.075(2) Uani 0.646(5) 1 d . . P A 1
N4B N 0.5207(8) 0.4874(6) 0.7059(7) 0.0544(12) Uani 0.354(5) 1 d . . P A 2
N5B N 0.500000 0.4231(5) 0.750000 0.102(5) Uani 0.708(10) 2 d S T P A 2
Cl1 Cl 0.000000 0.62329(12) 0.750000 0.0871(8) Uani 1 2 d DS T P . .
O3 O 0.0959(13) 0.6072(9) 0.8059(10) 0.104(6) Uiso 0.35 1 d D . P B 1
O4 O 0.000000 0.7011(7) 0.750000 0.161(7) Uiso 0.7 2 d DS . P B 1
O5 O 0.0514(14) 0.6101(9) 0.6600(8) 0.109(5) Uiso 0.35 1 d D . P C 1
O6 O -0.0719(17) 0.5789(13) 0.7686(19) 0.238(19) Uiso 0.35 1 d D . P B 1
O7 O -0.046(2) 0.6941(10) 0.7667(16) 0.076(6) Uiso 0.15 1 d D . P B 2
O8 O 0.052(2) 0.6388(16) 0.6621(14) 0.084(9) Uiso 0.15 1 d D . P B 2
O9 O 0.073(3) 0.605(2) 0.811(2) 0.23(5) Uiso 0.15 1 d D . P B 2
O10 O -0.074(2) 0.5706(14) 0.733(2) 0.096(9) Uiso 0.15 1 d D . P B 2


_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 1.899(2) . ?
Co1 O1 1.899(2) 3_656 ?
Co1 N2 1.955(3) 3_656 ?
Co1 N2 1.955(3) . ?
Co1 N3 1.966(4) 3_656 ?
Co1 N3 1.966(4) . ?
N1 C1 1.466(6) . ?
N1 C2 1.472(7) . ?
N1 C3 1.503(6) . ?
N1 H1 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.516(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.540(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 C6 1.289(5) . ?
N2 C5 1.478(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.435(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.408(5) . ?
C7 C8 1.413(6) . ?
C8 C9 1.356(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9300 . ?
C11 O2 1.357(5) . ?
C11 C12 1.424(5) . ?
O1 C12 1.320(4) . ?
C13 O2 1.408(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N3 N4A 1.407(8) . ?
N3 N4B 1.410(12) . ?
N4A N5A 1.189(8) . ?
N4B N5B 1.333(13) . ?
N4B N4B 1.40(2) 3_656 ?
Cl1 O6 1.241(13) . ?
Cl1 O6 1.241(13) 3_556 ?
Cl1 O10 1.354(15) . ?
Cl1 O10 1.354(15) 3_556 ?
Cl1 O4 1.373(12) . ?
Cl1 O7 1.402(15) 3_556 ?
Cl1 O7 1.402(15) . ?
Cl1 O9 1.334(16) . ?
Cl1 O9 1.334(16) 3_556 ?
Cl1 O8 1.479(15) 3_556 ?
Cl1 O8 1.479(15) . ?
Cl1 O3 1.505(11) . ?
O3 O6 1.24(3) 3_556 ?
O5 O6 1.21(3) 3_556 ?
O7 O8 1.43(4) 3_556 ?
O7 O7 1.27(5) 3_556 ?
O9 O10 0.89(6) 3_556 ?
O10 O10 1.97(5) 3_556 ?

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 O1 90.06(14) . 3_656 ?
O1 Co1 N2 87.02(12) . 3_656 ?
O1 Co1 N2 92.25(13) 3_656 3_656 ?
O1 Co1 N2 92.25(13) . . ?
O1 Co1 N2 87.02(12) 3_656 . ?
N2 Co1 N2 178.96(18) 3_656 . ?
O1 Co1 N3 90.01(18) . 3_656 ?
O1 Co1 N3 174.55(14) 3_656 3_656 ?
N2 Co1 N3 93.20(16) 3_656 3_656 ?
N2 Co1 N3 87.53(16) . 3_656 ?
O1 Co1 N3 174.55(14) . . ?
O1 Co1 N3 90.01(18) 3_656 . ?
N2 Co1 N3 87.54(16) 3_656 . ?
N2 Co1 N3 93.20(16) . . ?
N3 Co1 N3 90.4(3) 3_656 . ?
C1 N1 C2 111.0(5) . . ?
C1 N1 C3 112.0(4) . . ?
C2 N1 C3 109.8(5) . . ?
C1 N1 H1 107.9 . . ?
C2 N1 H1 107.9 . . ?
C3 N1 H1 107.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 116.4(4) . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
C4 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C3 C4 C5 116.5(4) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C6 N2 C5 115.5(3) . . ?
C6 N2 Co1 122.4(3) . . ?
C5 N2 Co1 121.9(3) . . ?
N2 C5 C4 112.8(3) . . ?
N2 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N2 C6 C7 126.0(3) . . ?
N2 C6 H6A 105.8 . . ?
C7 C6 H6A 105.8 . . ?
N2 C6 H6B 105.8 . . ?
C7 C6 H6B 105.8 . . ?
H6A C6 H6B 106.2 . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 C6 121.9(3) . . ?
C8 C7 C6 118.0(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O2 C11 C10 125.9(4) . . ?
O2 C11 C12 114.5(3) . . ?
C10 C11 C12 119.6(4) . . ?
C12 O1 Co1 121.5(2) . . ?
O1 C12 C7 122.5(3) . . ?
O1 C12 C11 119.2(3) . . ?
C7 C12 C11 118.2(3) . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 O2 C13 117.3(4) . . ?
N4A N3 Co1 115.9(3) . . ?
N4B N3 Co1 105.2(5) . . ?
N5A N4A N3 170.2(7) . . ?
N5B N4B N3 177.0(9) . . ?
N4B N4B N3 119.5(4) 3_656 . ?
N4B N5B N4B 63.3(9) 3_656 . ?
O6 Cl1 O6 102(3) . 3_556 ?
O6 Cl1 O10 92.7(16) . 3_556 ?
O6 Cl1 O10 24(2) 3_556 3_556 ?
O6 Cl1 O4 129.2(13) . . ?
O6 Cl1 O4 129.2(13) 3_556 . ?
O6 Cl1 O7 155.9(17) . 3_556 ?
O6 Cl1 O7 102.3(19) 3_556 3_556 ?
O4 Cl1 O7 27.0(12) . 3_556 ?
O10 Cl1 O7 110.6(14) . . ?
O10 Cl1 O7 151(2) 3_556 . ?
O7 Cl1 O7 54(2) 3_556 . ?
O10 Cl1 O9 117.2(16) . . ?
O10 Cl1 O9 38(3) 3_556 . ?
O7 Cl1 O9 92(2) 3_556 . ?
O7 Cl1 O9 112.8(16) . . ?
O6 Cl1 O9 58(2) . 3_556 ?
O6 Cl1 O9 103(2) 3_556 3_556 ?
O10 Cl1 O9 38(3) . 3_556 ?
O10 Cl1 O9 117.2(16) 3_556 3_556 ?
O4 Cl1 O9 103.7(18) . 3_556 ?
O7 Cl1 O9 112.8(16) 3_556 3_556 ?
O7 Cl1 O9 92(2) . 3_556 ?
O9 Cl1 O9 153(4) . 3_556 ?
O6 Cl1 O8 65.7(17) . 3_556 ?
O6 Cl1 O8 130.1(18) 3_556 3_556 ?
O4 Cl1 O8 79.4(11) . 3_556 ?
O10 Cl1 O8 106.2(13) . . ?
O10 Cl1 O8 88.5(17) 3_556 . ?
O7 Cl1 O8 59.5(17) 3_556 . ?
O7 Cl1 O8 100.2(12) . . ?
O9 Cl1 O8 108.2(16) . . ?
O9 Cl1 O8 77.0(17) 3_556 . ?
O8 Cl1 O8 159(2) 3_556 . ?
O6 Cl1 O3 111.6(12) . . ?
O6 Cl1 O3 52.7(14) 3_556 . ?
O4 Cl1 O3 100.9(6) . . ?
O6 O3 Cl1 52.7(9) 3_556 . ?
O6 O5 Cl1 53.3(9) 3_556 . ?
O3 O6 O5 129(2) 3_556 3_556 ?
O3 O6 Cl1 74.7(12) 3_556 . ?
O5 O6 Cl1 75.0(12) 3_556 . ?
O8 O7 Cl1 62.9(11) 3_556 . ?
Cl1 O7 O7 63.0(12) . 3_556 ?
O7 O8 Cl1 57.5(12) 3_556 . ?
O10 O9 Cl1 72(2) 3_556 . ?
O9 O10 Cl1 69.6(16) 3_556 . ?
Cl1 O10 O10 43.4(14) . 3_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N2 0.98 2.54 3.201(5) 124.3 .
N1 H1 O1 0.98 1.85 2.777(4) 157.5 3_656
C1 H1B O2 0.96 2.37 3.085(6) 130.8 3_656
C2 H2C O8 0.96 2.59 3.31(3) 131.5 2_566
C3 H3A N3 0.97 2.59 3.326(6) 133.1 .
C5 H5A O5 0.97 2.70 3.406(18) 130.2 .
C5 H5A O6 0.97 2.37 3.27(2) 153.6 3_556
C5 H5A O10 0.97 2.53 3.45(3) 159.7 3_556
C5 H5B N3 0.97 2.44 3.005(7) 116.7 .
C5 H5B N4B 0.97 2.29 3.143(11) 146.2 .
C5 H5B N4B 0.97 2.59 3.301(11) 130.2 3_656
C6 H6A O3 0.97 2.27 3.226(19) 168.9 .
C6 H6A O6 0.97 2.67 3.49(3) 141.7 3_556
C6 H6A O7 0.97 2.48 3.19(3) 130.2 3_556
C6 H6A O9 0.97 2.54 3.50(4) 169.4 .
C10 H10 O10 0.93 2.66 3.26(2) 123.2 8_667
C13 H13A N5A 0.96 2.64 3.589(8) 172.3 4_665

_refine_diff_density_max         0.836
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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 2259436'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-09-22 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         ?
_chemical_formula_sum            'C52 H70 Cl2 Co3 N12 O8 S4'
_chemical_formula_weight         1367.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3465(4)
_cell_length_b                   15.4956(6)
_cell_length_c                   20.7242(9)
_cell_angle_alpha                105.5350(10)
_cell_angle_beta                 101.0740(10)
_cell_angle_gamma                97.7990(10)
_cell_volume                     3079.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.440
_cell_measurement_theta_max      25.094

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1418.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91950
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_full        25.094
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10987
_reflns_number_gt                9723
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0448P)²+4.5838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10987
_refine_ls_number_parameters     762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C15B C 0.8115(7) 0.5763(5) 0.4378(4) 0.052(2) Uani 0.493(8) 1 d . . P A 1
H15C H 0.803591 0.510723 0.428153 0.062 Uiso 0.493(8) 1 calc R U P A 1
H15D H 0.905397 0.602897 0.444719 0.062 Uiso 0.493(8) 1 calc R U P A 1
C13B C 0.6361(8) 0.5519(6) 0.4998(5) 0.061(2) Uani 0.493(8) 1 d . . P A 1
H13D H 0.606051 0.574745 0.540970 0.092 Uiso 0.493(8) 1 calc R U P A 1
H13E H 0.568945 0.550949 0.460389 0.092 Uiso 0.493(8) 1 calc R U P A 1
H13F H 0.651168 0.491126 0.495724 0.092 Uiso 0.493(8) 1 calc R U P A 1
C14B C 0.8687(12) 0.6072(6) 0.5641(6) 0.080(4) Uani 0.493(8) 1 d . . P A 1
H14D H 0.840768 0.630963 0.605808 0.120 Uiso 0.493(8) 1 calc R U P A 1
H14E H 0.874917 0.544375 0.558007 0.120 Uiso 0.493(8) 1 calc R U P A 1
H14F H 0.954853 0.641963 0.566891 0.120 Uiso 0.493(8) 1 calc R U P A 1
C15C C 0.6905(7) 0.5604(4) 0.4342(4) 0.053(2) Uani 0.507(8) 1 d . . P A 2
H15E H 0.595828 0.560126 0.431670 0.063 Uiso 0.507(8) 1 calc R U P A 2
H15F H 0.702872 0.497817 0.426234 0.063 Uiso 0.507(8) 1 calc R U P A 2
C13C C 0.7011(13) 0.5966(6) 0.5566(6) 0.089(4) Uani 0.507(8) 1 d . . P A 2
H13G H 0.754622 0.633103 0.601227 0.134 Uiso 0.507(8) 1 calc R U P A 2
H13H H 0.613871 0.612175 0.549616 0.134 Uiso 0.507(8) 1 calc R U P A 2
H13I H 0.691803 0.533072 0.553724 0.134 Uiso 0.507(8) 1 calc R U P A 2
C14C C 0.9107(9) 0.6152(7) 0.5189(8) 0.088(4) Uani 0.507(8) 1 d . . P A 2
H14I H 0.950657 0.652334 0.565542 0.131 Uiso 0.507(8) 1 calc R U P A 2
H14G H 0.925352 0.554061 0.513369 0.131 Uiso 0.507(8) 1 calc R U P A 2
H14H H 0.950756 0.640104 0.487974 0.131 Uiso 0.507(8) 1 calc R U P A 2
Co1B Co 0.60413(4) 0.76322(2) 0.40602(2) 0.03030(10) Uani 1 1 d . . . . .
Co1A Co 0.60039(4) 0.77822(3) 0.96295(2) 0.03094(10) Uani 1 1 d . . . . .
O4B O 0.7926(2) 1.04419(14) 0.41805(12) 0.0406(5) Uani 1 1 d . . . . .
O1A O 0.7263(2) 0.81161(14) 1.05112(10) 0.0359(5) Uani 1 1 d . . . . .
O1B O 0.6902(2) 0.78707(13) 0.50086(10) 0.0349(5) Uani 1 1 d . . . . .
O3B O 0.8296(2) 0.79981(15) 0.62268(12) 0.0444(5) Uani 1 1 d . . . . .
O3A O 0.9130(2) 0.83864(16) 1.16336(12) 0.0498(6) Uani 1 1 d . . . . .
O2A O 0.6921(2) 0.87943(13) 0.94505(11) 0.0353(5) Uani 1 1 d . . . . .
O2B O 0.69991(19) 0.87487(13) 0.40502(11) 0.0363(5) Uani 1 1 d . . . . .
O4A O 0.7962(2) 1.03987(15) 0.94066(14) 0.0536(6) Uani 1 1 d . . . . .
N4B N 0.7473(3) 0.69629(16) 0.38904(13) 0.0361(6) Uani 1 1 d . . . . .
N2B N 0.4687(2) 0.83191(16) 0.42223(14) 0.0352(6) Uani 1 1 d . . . . .
N2A N 0.4869(2) 0.85982(18) 0.99216(14) 0.0384(6) Uani 1 1 d . . . . .
N4A N 0.7161(3) 0.69620(16) 0.92883(13) 0.0364(6) Uani 1 1 d . . . . .
N3B N 0.4780(3) 0.66385(17) 0.41384(15) 0.0427(6) Uani 1 1 d . . . . .
N1B N 0.5187(3) 0.73610(18) 0.30376(14) 0.0402(6) Uani 1 1 d . . . . .
N5A N 0.8328(3) 0.6460(2) 1.05507(16) 0.0537(8) Uani 1 1 d . . . . .
H5AN H 0.820477 0.707550 1.054973 0.064 Uiso 1 1 calc R U . . .
N3A N 0.4935(3) 0.69210(19) 0.99328(15) 0.0450(6) Uani 1 1 d . . . . .
N1A N 0.4655(3) 0.73891(19) 0.86984(14) 0.0450(6) Uani 1 1 d . . . . .
C18B C 0.9142(3) 0.8321(2) 0.40258(15) 0.0345(6) Uani 1 1 d . . . . .
C19B C 1.0509(3) 0.8612(2) 0.40565(17) 0.0404(7) Uani 1 1 d . . . . .
H19B H 1.107225 0.819047 0.402064 0.049 Uiso 1 1 calc R U . . .
C11B C 0.6531(3) 0.83846(18) 0.55311(15) 0.0312(6) Uani 1 1 d . . . . .
C6B C 0.5459(3) 0.8859(2) 0.54724(16) 0.0351(6) Uani 1 1 d . . . . .
C20B C 1.1014(3) 0.9502(2) 0.41381(18) 0.0438(8) Uani 1 1 d . . . . .
H20B H 1.192082 0.968670 0.416287 0.053 Uiso 1 1 calc R U . . .
C10A C 0.8091(3) 0.8844(2) 1.17020(16) 0.0412(7) Uani 1 1 d . . . . .
C22B C 0.8836(3) 0.98756(19) 0.41502(14) 0.0310(6) Uani 1 1 d . . . . .
C5A C 0.4982(3) 0.9086(2) 1.05399(18) 0.0433(8) Uani 1 1 d . . . . .
H5A H 0.433426 0.943729 1.061746 0.052 Uiso 1 1 calc R U . . .
C16B C 0.7300(4) 0.5958(2) 0.3762(2) 0.0494(8) Uani 1 1 d . . . . .
H16C H 0.759740 0.568397 0.335155 0.059 Uiso 1 1 calc R U . A 1
H16D H 0.635775 0.569382 0.368705 0.059 Uiso 1 1 calc R U . A 1
C23A C 0.8015(3) 0.8843(2) 0.92227(14) 0.0319(6) Uani 1 1 d . . . . .
C19A C 0.9798(4) 0.8214(3) 0.87399(19) 0.0501(8) Uani 1 1 d . . . . .
H19A H 1.018648 0.771476 0.858402 0.060 Uiso 1 1 calc R U . . .
C24B C 0.8393(4) 1.1366(2) 0.4211(2) 0.0517(9) Uani 1 1 d . . . . .
H24D H 0.766792 1.169146 0.423044 0.078 Uiso 1 1 calc R U . . .
H24E H 0.910908 1.165218 0.461558 0.078 Uiso 1 1 calc R U . . .
H24F H 0.871467 1.137571 0.380794 0.078 Uiso 1 1 calc R U . . .
C4B C 0.3698(3) 0.8239(2) 0.35924(18) 0.0461(8) Uani 1 1 d . . . . .
H4B1 H 0.332835 0.878972 0.364158 0.055 Uiso 1 1 calc R U . . .
H4B2 H 0.296892 0.772417 0.349721 0.055 Uiso 1 1 calc R U . . .
C25B C 0.3805(4) 0.6549(2) 0.43331(19) 0.0470(8) Uani 1 1 d . . . . .
C20A C 1.0351(3) 0.9050(3) 0.8721(2) 0.0539(9) Uani 1 1 d . . . . .
H20A H 1.112036 0.912259 0.855567 0.065 Uiso 1 1 calc R U . . .
C7B C 0.5177(3) 0.9408(2) 0.60719(19) 0.0475(8) Uani 1 1 d . . . . .
H7B H 0.447945 0.972553 0.602966 0.057 Uiso 1 1 calc R U . . .
C16A C 0.6998(4) 0.6001(2) 0.93129(19) 0.0491(8) Uani 1 1 d . . . . .
H16A H 0.692942 0.559250 0.885677 0.059 Uiso 1 1 calc R U . . .
H16B H 0.617328 0.584211 0.944872 0.059 Uiso 1 1 calc R U . . .
C22A C 0.8613(3) 0.9707(2) 0.91858(17) 0.0385(7) Uani 1 1 d . . . . .
C7A C 0.5943(4) 0.9723(3) 1.1768(2) 0.0579(10) Uani 1 1 d . . . . .
H7A H 0.521632 1.001387 1.178809 0.069 Uiso 1 1 calc R U . . .
C9A C 0.7989(4) 0.9434(3) 1.23180(18) 0.0580(10) Uani 1 1 d . . . . .
H9A H 0.865807 0.954009 1.271631 0.070 Uiso 1 1 calc R U . . .
C9B C 0.6955(4) 0.9004(3) 0.67796(18) 0.0508(8) Uani 1 1 d . . . . .
H9B H 0.744495 0.904760 0.721702 0.061 Uiso 1 1 calc R U . . .
C8A C 0.6904(5) 0.9866(3) 1.2348(2) 0.0677(11) Uani 1 1 d . . . . .
H8A H 0.683889 1.025123 1.276473 0.081 Uiso 1 1 calc R U . . .
C21A C 0.9764(3) 0.9801(2) 0.89483(19) 0.0481(8) Uani 1 1 d . . . . .
H21A H 1.015694 1.037261 0.893942 0.058 Uiso 1 1 calc R U . . .
C12A C 1.0220(5) 0.8583(3) 1.2235(2) 0.0762(13) Uani 1 1 d . . . . .
H12A H 1.087939 0.822471 1.212387 0.114 Uiso 1 1 calc R U . . .
H12B H 1.062462 0.922042 1.238054 0.114 Uiso 1 1 calc R U . . .
H12C H 0.988042 0.843473 1.259971 0.114 Uiso 1 1 calc R U . . .
C8B C 0.5909(4) 0.9480(3) 0.6710(2) 0.0584(10) Uani 1 1 d . . . . .
H8B H 0.571295 0.984652 0.709967 0.070 Uiso 1 1 calc R U . . .
C3B C 0.4410(4) 0.8103(3) 0.30176(19) 0.0498(8) Uani 1 1 d . . . . .
H3B1 H 0.376104 0.793746 0.257765 0.060 Uiso 1 1 calc R U . . .
H3B2 H 0.501468 0.866587 0.306837 0.060 Uiso 1 1 calc R U . . .
C4A C 0.3810(3) 0.8641(3) 0.9355(2) 0.0528(9) Uani 1 1 d . . . . .
H4A1 H 0.414359 0.908140 0.913942 0.063 Uiso 1 1 calc R U . . .
H4A2 H 0.304724 0.882316 0.952513 0.063 Uiso 1 1 calc R U . . .
C3A C 0.3409(3) 0.7709(3) 0.8849(2) 0.0570(10) Uani 1 1 d . . . . .
H3A1 H 0.282267 0.772215 0.842790 0.068 Uiso 1 1 calc R U . . .
H3A2 H 0.292665 0.729339 0.903902 0.068 Uiso 1 1 calc R U . . .
C2B C 0.6177(4) 0.7427(3) 0.26111(19) 0.0573(9) Uani 1 1 d . . . . .
H2B1 H 0.679254 0.800388 0.280946 0.086 Uiso 1 1 calc R U . . .
H2B2 H 0.666362 0.694016 0.259707 0.086 Uiso 1 1 calc R U . . .
H2B3 H 0.571281 0.738051 0.215129 0.086 Uiso 1 1 calc R U . . .
C12B C 0.9066(4) 0.8062(3) 0.6895(2) 0.0627(10) Uani 1 1 d . . . . .
H12D H 0.975283 0.770715 0.684772 0.094 Uiso 1 1 calc R U . . .
H12E H 0.947364 0.868918 0.713891 0.094 Uiso 1 1 calc R U . . .
H12F H 0.848716 0.783252 0.714812 0.094 Uiso 1 1 calc R U . . .
C1B C 0.4254(4) 0.6456(3) 0.2710(2) 0.0617(10) Uani 1 1 d . . . . .
H1B1 H 0.360032 0.639368 0.297560 0.093 Uiso 1 1 calc R U . . .
H1B2 H 0.380455 0.641704 0.224980 0.093 Uiso 1 1 calc R U . . .
H1B3 H 0.475537 0.597669 0.269558 0.093 Uiso 1 1 calc R U . . .
C18A C 0.8631(3) 0.8097(2) 0.89962(16) 0.0379(7) Uani 1 1 d . . . . .
C23B C 0.8279(3) 0.89512(19) 0.40800(14) 0.0298(6) Uani 1 1 d . . . . .
C11A C 0.7097(3) 0.86766(19) 1.10812(15) 0.0340(6) Uani 1 1 d . . . . .
C25A C 0.4285(3) 0.6789(2) 1.03078(17) 0.0424(7) Uani 1 1 d . . . . .
C17B C 0.8661(3) 0.7370(2) 0.39149(16) 0.0380(7) Uani 1 1 d . . . . .
H17B H 0.928827 0.699694 0.385262 0.046 Uiso 1 1 calc R U . . .
C10B C 0.7264(3) 0.8473(2) 0.62075(16) 0.0371(7) Uani 1 1 d . . . . .
C6A C 0.6025(3) 0.9139(2) 1.11288(17) 0.0410(7) Uani 1 1 d . . . . .
C17A C 0.8146(3) 0.7212(2) 0.90385(16) 0.0409(7) Uani 1 1 d . . . . .
H17A H 0.859834 0.675736 0.886346 0.049 Uiso 1 1 calc R U . . .
C21B C 1.0175(3) 1.0140(2) 0.41850(16) 0.0377(7) Uani 1 1 d . . . . .
H21B H 1.052568 1.074714 0.424002 0.045 Uiso 1 1 calc R U . . .
C5B C 0.4596(3) 0.8794(2) 0.48198(17) 0.0362(7) Uani 1 1 d . . . . .
H5B H 0.391025 0.912439 0.483088 0.043 Uiso 1 1 calc R U . . .
C24A C 0.8518(5) 1.1282(3) 0.9392(3) 0.0717(13) Uani 1 1 d . . . . .
H24A H 0.797288 1.170538 0.955883 0.108 Uiso 1 1 calc R U . . .
H24B H 0.941325 1.147642 0.968110 0.108 Uiso 1 1 calc R U . . .
H24C H 0.854325 1.126033 0.892786 0.108 Uiso 1 1 calc R U . . .
C2A C 0.5127(4) 0.7808(3) 0.81934(18) 0.0556(9) Uani 1 1 d . . . . .
H2A1 H 0.536467 0.845953 0.839230 0.083 Uiso 1 1 calc R U . . .
H2A2 H 0.589745 0.757732 0.808099 0.083 Uiso 1 1 calc R U . . .
H2A3 H 0.442124 0.765501 0.778198 0.083 Uiso 1 1 calc R U . . .
C1A C 0.4296(4) 0.6380(3) 0.8371(2) 0.0618(10) Uani 1 1 d . . . . .
H1A1 H 0.398894 0.609434 0.868676 0.093 Uiso 1 1 calc R U . . .
H1A2 H 0.359643 0.623734 0.795889 0.093 Uiso 1 1 calc R U . . .
H1A3 H 0.507265 0.615965 0.825790 0.093 Uiso 1 1 calc R U . . .
C15A C 0.8163(5) 0.5878(3) 0.9814(2) 0.0663(11) Uani 1 1 d . . . . .
H15A H 0.898100 0.602682 0.966908 0.080 Uiso 1 1 calc R U . . .
H15B H 0.804302 0.523992 0.979816 0.080 Uiso 1 1 calc R U . . .
C14A C 0.7431(5) 0.6118(4) 1.0929(3) 0.0883(17) Uani 1 1 d . . . . .
H14A H 0.651671 0.609238 1.070642 0.133 Uiso 1 1 calc R U . . .
H14B H 0.755010 0.551753 1.093813 0.133 Uiso 1 1 calc R U . . .
H14C H 0.763514 0.652032 1.139310 0.133 Uiso 1 1 calc R U . . .
C13A C 0.9755(5) 0.6508(3) 1.0885(3) 0.0845(15) Uani 1 1 d . . . . .
H13A H 1.032899 0.673347 1.062895 0.127 Uiso 1 1 calc R U . . .
H13B H 0.997017 0.691150 1.134848 0.127 Uiso 1 1 calc R U . . .
H13C H 0.988514 0.590870 1.089350 0.127 Uiso 1 1 calc R U . . .
S1A S 0.33910(12) 0.65921(8) 1.08314(6) 0.0711(3) Uani 1 1 d . . . . .
S1B S 0.24400(15) 0.64419(9) 0.45969(10) 0.1003(5) Uani 1 1 d . . . . .
Co2 Co 0.98491(6) 0.51709(4) 0.77027(3) 0.05688(15) Uani 1 1 d . . . . .
Cl1 Cl 1.07827(10) 0.57997(6) 0.88577(5) 0.0556(2) Uani 1 1 d . . . . .
N5B N 0.7667(3) 0.6138(2) 0.50322(18) 0.0540(8) Uani 1 1 d . . . . .
Cl2 Cl 0.97803(19) 0.36488(8) 0.73723(7) 0.1011(5) Uani 1 1 d . . . . .
S2 S 1.22454(12) 0.67683(9) 0.65115(6) 0.0708(3) Uani 1 1 d . . . . .
S3 S 0.58509(15) 0.60086(10) 0.68864(7) 0.0897(4) Uani 1 1 d . . . . .
C26 C 1.1430(4) 0.6200(3) 0.69113(19) 0.0532(9) Uani 1 1 d . . . . .
C27 C 0.7224(5) 0.5679(3) 0.7265(3) 0.0673(12) Uani 1 1 d . . . . .
N6 N 1.0887(4) 0.5787(3) 0.7188(2) 0.0754(10) Uani 1 1 d . . . . .
N7 N 0.8001(5) 0.5491(3) 0.7501(2) 0.0806(12) Uani 1 1 d . . . . .
H5BN H 0.758(4) 0.666(3) 0.507(2) 0.057(12) Uiso 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
C15B N5B 1.511(8) . ?
C15B C16B 1.515(9) . ?
C13B N5B 1.525(9) . ?
C14B N5B 1.517(10) . ?
C15C N5B 1.452(8) . ?
C15C C16B 1.548(8) . ?
C13C N5B 1.467(10) . ?
C14C N5B 1.458(10) . ?
Co1B O2B 1.8808(19) . ?
Co1B N2B 1.898(2) . ?
Co1B O1B 1.908(2) . ?
Co1B N3B 1.942(3) . ?
Co1B N4B 1.953(2) . ?
Co1B N1B 2.038(3) . ?
Co1A O2A 1.882(2) . ?
Co1A N2A 1.900(3) . ?
Co1A O1A 1.924(2) . ?
Co1A N3A 1.928(3) . ?
Co1A N4A 1.951(3) . ?
Co1A N1A 2.037(3) . ?
O4B C22B 1.370(3) . ?
O4B C24B 1.428(4) . ?
O1A C11A 1.322(4) . ?
O1B C11B 1.317(3) . ?
O3B C10B 1.376(4) . ?
O3B C12B 1.430(4) . ?
O3A C10A 1.375(4) . ?
O3A C12A 1.442(4) . ?
O2A C23A 1.307(3) . ?
O2B C23B 1.304(3) . ?
O4A C22A 1.366(4) . ?
O4A C24A 1.421(4) . ?
N4B C17B 1.288(4) . ?
N4B C16B 1.487(4) . ?
N2B C5B 1.288(4) . ?
N2B C4B 1.460(4) . ?
N2A C5A 1.275(4) . ?
N2A C4A 1.468(4) . ?
N4A C17A 1.288(4) . ?
N4A C16A 1.491(4) . ?
N3B C25B 1.161(4) . ?
N1B C2B 1.485(4) . ?
N1B C1B 1.493(4) . ?
N1B C3B 1.494(4) . ?
N5A C14A 1.458(5) . ?
N5A C13A 1.488(6) . ?
N5A C15A 1.515(5) . ?
N3A C25A 1.160(4) . ?
N1A C1A 1.489(4) . ?
N1A C2A 1.493(4) . ?
N1A C3A 1.500(5) . ?
C18B C23B 1.407(4) . ?
C18B C19B 1.409(4) . ?
C18B C17B 1.432(4) . ?
C19B C20B 1.360(5) . ?
C11B C6B 1.415(4) . ?
C11B C10B 1.421(4) . ?
C6B C7B 1.412(4) . ?
C6B C5B 1.440(4) . ?
C20B C21B 1.399(4) . ?
C10A C9A 1.389(5) . ?
C10A C11A 1.422(4) . ?
C22B C21B 1.372(4) . ?
C22B C23B 1.427(4) . ?
C5A C6A 1.441(5) . ?
C23A C18A 1.410(4) . ?
C23A C22A 1.425(4) . ?
C19A C20A 1.357(5) . ?
C19A C18A 1.418(4) . ?
C4B C3B 1.500(5) . ?
C25B S1B 1.613(4) . ?
C20A C21A 1.397(5) . ?
C7B C8B 1.359(5) . ?
C16A C15A 1.502(6) . ?
C22A C21A 1.378(4) . ?
C7A C8A 1.350(6) . ?
C7A C6A 1.414(5) . ?
C9A C8A 1.385(6) . ?
C9B C10B 1.371(5) . ?
C9B C8B 1.397(5) . ?
C4A C3A 1.489(5) . ?
C18A C17A 1.426(4) . ?
C11A C6A 1.405(4) . ?
C25A S1A 1.616(4) . ?
Co2 N6 1.978(4) . ?
Co2 N7 2.035(5) . ?
Co2 Cl2 2.2601(13) . ?
Co2 Cl1 2.2845(11) . ?
S2 C26 1.622(4) . ?
S3 C27 1.697(6) . ?
C26 N6 1.130(5) . ?
C27 N7 0.978(6) . ?

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
N5B C15B C16B 112.7(5) . . ?
N5B C15C C16B 114.2(5) . . ?
O2B Co1B N2B 83.37(9) . . ?
O2B Co1B O1B 90.91(9) . . ?
N2B Co1B O1B 95.93(10) . . ?
O2B Co1B N3B 167.61(10) . . ?
N2B Co1B N3B 84.39(11) . . ?
O1B Co1B N3B 88.48(11) . . ?
O2B Co1B N4B 94.64(9) . . ?
N2B Co1B N4B 178.00(10) . . ?
O1B Co1B N4B 84.21(10) . . ?
N3B Co1B N4B 97.61(11) . . ?
O2B Co1B N1B 88.73(10) . . ?
N2B Co1B N1B 86.21(11) . . ?
O1B Co1B N1B 177.77(10) . . ?
N3B Co1B N1B 92.34(11) . . ?
N4B Co1B N1B 93.63(11) . . ?
O2A Co1A N2A 83.44(10) . . ?
O2A Co1A O1A 88.89(9) . . ?
N2A Co1A O1A 95.54(10) . . ?
O2A Co1A N3A 168.86(11) . . ?
N2A Co1A N3A 86.20(11) . . ?
O1A Co1A N3A 88.04(11) . . ?
O2A Co1A N4A 94.70(10) . . ?
N2A Co1A N4A 177.19(11) . . ?
O1A Co1A N4A 86.53(10) . . ?
N3A Co1A N4A 95.80(11) . . ?
O2A Co1A N1A 92.79(10) . . ?
N2A Co1A N1A 85.23(12) . . ?
O1A Co1A N1A 178.22(10) . . ?
N3A Co1A N1A 90.42(12) . . ?
N4A Co1A N1A 92.76(11) . . ?
C22B O4B C24B 117.3(2) . . ?
C11A O1A Co1A 123.89(19) . . ?
C11B O1B Co1B 124.89(18) . . ?
C10B O3B C12B 116.5(3) . . ?
C10A O3A C12A 117.2(3) . . ?
C23A O2A Co1A 127.22(18) . . ?
C23B O2B Co1B 126.75(18) . . ?
C22A O4A C24A 117.4(3) . . ?
C17B N4B C16B 115.0(3) . . ?
C17B N4B Co1B 122.1(2) . . ?
C16B N4B Co1B 122.8(2) . . ?
C5B N2B C4B 121.9(3) . . ?
C5B N2B Co1B 125.1(2) . . ?
C4B N2B Co1B 113.1(2) . . ?
C5A N2A C4A 120.9(3) . . ?
C5A N2A Co1A 125.7(2) . . ?
C4A N2A Co1A 113.4(2) . . ?
C17A N4A C16A 114.5(3) . . ?
C17A N4A Co1A 122.8(2) . . ?
C16A N4A Co1A 122.6(2) . . ?
C25B N3B Co1B 137.6(3) . . ?
C2B N1B C1B 107.6(3) . . ?
C2B N1B C3B 107.6(3) . . ?
C1B N1B C3B 109.0(3) . . ?
C2B N1B Co1B 113.8(2) . . ?
C1B N1B Co1B 114.8(2) . . ?
C3B N1B Co1B 103.7(2) . . ?
C14A N5A C13A 110.7(4) . . ?
C14A N5A C15A 115.8(4) . . ?
C13A N5A C15A 103.9(3) . . ?
C25A N3A Co1A 148.7(3) . . ?
C1A N1A C2A 107.8(3) . . ?
C1A N1A C3A 107.7(3) . . ?
C2A N1A C3A 109.8(3) . . ?
C1A N1A Co1A 113.6(2) . . ?
C2A N1A Co1A 112.7(2) . . ?
C3A N1A Co1A 105.1(2) . . ?
C23B C18B C19B 120.3(3) . . ?
C23B C18B C17B 121.7(3) . . ?
C19B C18B C17B 118.0(3) . . ?
C20B C19B C18B 120.7(3) . . ?
O1B C11B C6B 125.1(3) . . ?
O1B C11B C10B 117.6(3) . . ?
C6B C11B C10B 117.3(3) . . ?
C7B C6B C11B 119.9(3) . . ?
C7B C6B C5B 117.1(3) . . ?
C11B C6B C5B 122.9(3) . . ?
C19B C20B C21B 120.2(3) . . ?
O3A C10A C9A 124.3(3) . . ?
O3A C10A C11A 114.7(3) . . ?
C9A C10A C11A 121.0(3) . . ?
O4B C22B C21B 125.1(3) . . ?
O4B C22B C23B 114.1(2) . . ?
C21B C22B C23B 120.8(3) . . ?
N2A C5A C6A 125.7(3) . . ?
N4B C16B C15B 109.4(4) . . ?
N4B C16B C15C 115.5(3) . . ?
O2A C23A C18A 124.8(3) . . ?
O2A C23A C22A 117.8(3) . . ?
C18A C23A C22A 117.4(3) . . ?
C20A C19A C18A 120.4(3) . . ?
N2B C4B C3B 107.2(3) . . ?
N3B C25B S1B 178.7(3) . . ?
C19A C20A C21A 120.1(3) . . ?
C8B C7B C6B 121.0(3) . . ?
N4A C16A C15A 111.3(3) . . ?
O4A C22A C21A 124.9(3) . . ?
O4A C22A C23A 114.6(3) . . ?
C21A C22A C23A 120.5(3) . . ?
C8A C7A C6A 121.1(4) . . ?
C8A C9A C10A 121.0(4) . . ?
C10B C9B C8B 120.4(3) . . ?
C7A C8A C9A 119.5(4) . . ?
C22A C21A C20A 121.0(3) . . ?
C7B C8B C9B 120.0(3) . . ?
N1B C3B C4B 109.2(3) . . ?
N2A C4A C3A 106.7(3) . . ?
C4A C3A N1A 108.5(3) . . ?
C23A C18A C19A 120.5(3) . . ?
C23A C18A C17A 121.9(3) . . ?
C19A C18A C17A 117.6(3) . . ?
O2B C23B C18B 124.9(3) . . ?
O2B C23B C22B 117.5(2) . . ?
C18B C23B C22B 117.5(2) . . ?
O1A C11A C6A 125.6(3) . . ?
O1A C11A C10A 117.9(3) . . ?
C6A C11A C10A 116.4(3) . . ?
N3A C25A S1A 179.2(3) . . ?
N4B C17B C18B 128.4(3) . . ?
C9B C10B O3B 124.4(3) . . ?
C9B C10B C11B 121.3(3) . . ?
O3B C10B C11B 114.2(3) . . ?
C11A C6A C7A 121.0(3) . . ?
C11A C6A C5A 123.1(3) . . ?
C7A C6A C5A 115.8(3) . . ?
N4A C17A C18A 128.3(3) . . ?
C22B C21B C20B 120.5(3) . . ?
N2B C5B C6B 126.0(3) . . ?
C16A C15A N5A 113.7(3) . . ?
N6 Co2 N7 104.60(17) . . ?
N6 Co2 Cl2 111.23(13) . . ?
N7 Co2 Cl2 112.84(13) . . ?
N6 Co2 Cl1 109.14(12) . . ?
N7 Co2 Cl1 107.93(13) . . ?
Cl2 Co2 Cl1 110.84(5) . . ?
C15C N5B C14C 116.6(7) . . ?
C15C N5B C13C 112.2(6) . . ?
C14C N5B C13C 113.7(8) . . ?
C15B N5B C14B 109.1(7) . . ?
C15B N5B C13B 108.2(5) . . ?
C14B N5B C13B 105.9(6) . . ?
N6 C26 S2 178.0(4) . . ?
N7 C27 S3 177.5(6) . . ?
C26 N6 Co2 174.2(4) . . ?
C27 N7 Co2 159.8(5) . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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 2259435'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-09-22 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            'C44 H58 Cl10 Co2 N14 O15'
_chemical_formula_weight         1495.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.2780(6)
_cell_length_b                   13.6175(9)
_cell_length_c                   15.2737(10)
_cell_angle_alpha                68.354(2)
_cell_angle_beta                 82.668(2)
_cell_angle_gamma                86.839(2)
_cell_volume                     1587.18(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.525
_cell_measurement_theta_max      25.126

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.015
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44389
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_full        25.126
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5680
_reflns_number_gt                5065
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0843P)²+2.2144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5680
_refine_ls_number_parameters     399
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.48971(5) 0.35327(3) 0.31782(3) 0.03349(15) Uani 1 1 d . . . . .
Cl1 Cl 0.09016(12) 0.34007(8) 0.12747(7) 0.0553(3) Uani 1 1 d . . . . .
Cl2 Cl -0.13698(16) 0.72347(11) 0.11343(12) 0.0909(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08478(13) 0.35911(8) 0.56537(8) 0.0617(3) Uani 1 1 d . . . . .
Cl4 Cl -0.01021(15) -0.05883(9) 0.67536(9) 0.0745(4) Uani 1 1 d . . . . .
N1 N 0.6812(4) 0.3382(2) 0.3941(2) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.4779(4) 0.4947(2) 0.31248(19) 0.0396(6) Uani 1 1 d . . . . .
N3 N 0.6422(4) 0.3956(2) 0.2030(2) 0.0434(6) Uani 1 1 d . . . . .
N6 N 0.6049(4) 0.4710(2) 0.1369(2) 0.0462(7) Uani 1 1 d . . . . .
N7 N 0.5789(6) 0.5430(3) 0.0716(3) 0.0794(12) Uani 1 1 d . . . . .
N5 N 0.5874(4) 0.1785(3) 0.0891(2) 0.0509(7) Uani 1 1 d . . . . .
N4 N 0.4966(3) 0.2053(2) 0.32785(19) 0.0365(6) Uani 1 1 d . . . . .
O1 O 0.3172(3) 0.36829(17) 0.24395(17) 0.0413(5) Uani 1 1 d . . . . .
O2 O 0.3344(3) 0.32769(18) 0.42746(17) 0.0422(5) Uani 1 1 d . . . . .
C1 C 0.6397(7) 0.2865(6) 0.4955(3) 0.103(2) Uani 1 1 d . U . . .
H1A H 0.547917 0.321861 0.516308 0.154 Uiso 1 1 calc R U . . .
H1B H 0.612664 0.214113 0.509780 0.154 Uiso 1 1 calc R U . . .
H1C H 0.730908 0.289162 0.527492 0.154 Uiso 1 1 calc R U . . .
C2 C 0.8219(6) 0.2806(5) 0.3667(4) 0.0776(14) Uani 1 1 d . . . . .
H2A H 0.853413 0.312558 0.299638 0.116 Uiso 1 1 calc R U . . .
H2B H 0.911211 0.283312 0.400102 0.116 Uiso 1 1 calc R U . . .
H2C H 0.792967 0.208263 0.382390 0.116 Uiso 1 1 calc R U . . .
C3 C 0.7392(7) 0.4491(4) 0.3637(4) 0.0797(15) Uani 1 1 d . . . . .
H3A H 0.809119 0.453511 0.408459 0.096 Uiso 1 1 calc R U . . .
H3B H 0.802866 0.468369 0.302054 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6039(5) 0.5227(3) 0.3586(3) 0.0567(10) Uani 1 1 d . . . . .
H4A H 0.640441 0.594318 0.322251 0.068 Uiso 1 1 calc R U . . .
H4B H 0.560149 0.518720 0.421781 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3647(4) 0.5615(3) 0.2806(2) 0.0429(8) Uani 1 1 d . . . . .
H5 H 0.367255 0.626161 0.288082 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2334(4) 0.5447(3) 0.2341(2) 0.0405(7) Uani 1 1 d . . . . .
C7 C 0.1210(4) 0.6277(3) 0.2030(3) 0.0471(8) Uani 1 1 d . . . . .
H7 H 0.126517 0.687580 0.218151 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0036(4) 0.6206(3) 0.1506(3) 0.0526(9) Uani 1 1 d . . . . .
C9 C -0.0057(4) 0.5334(3) 0.1253(3) 0.0495(9) Uani 1 1 d . . . . .
H9 H -0.083797 0.530684 0.087532 0.059 Uiso 1 1 calc R U . . .
C10 C 0.1028(4) 0.4508(3) 0.1569(2) 0.0400(7) Uani 1 1 d . . . . .
C11 C 0.2233(4) 0.4511(2) 0.2143(2) 0.0378(7) Uani 1 1 d . . . . .
C12 C 0.4792(8) 0.1836(4) 0.0170(3) 0.0780(14) Uani 1 1 d . . . . .
H12A H 0.541965 0.169753 -0.034646 0.117 Uiso 1 1 calc R U . . .
H12B H 0.395328 0.131636 0.045305 0.117 Uiso 1 1 calc R U . . .
H12C H 0.430517 0.252649 -0.006256 0.117 Uiso 1 1 calc R U . . .
C13 C 0.7257(7) 0.2535(5) 0.0435(4) 0.0922(18) Uani 1 1 d . . . . .
H13A H 0.795369 0.250128 0.090221 0.138 Uiso 1 1 calc R U . . .
H13B H 0.786775 0.234549 -0.005774 0.138 Uiso 1 1 calc R U . . .
H13C H 0.683535 0.324118 0.016827 0.138 Uiso 1 1 calc R U . . .
C14 C 0.4940(4) 0.1996(3) 0.1704(3) 0.0442(8) Uani 1 1 d . . . . .
H14A H 0.395621 0.157690 0.190686 0.053 Uiso 1 1 calc R U . . .
H14B H 0.461897 0.273508 0.149822 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5923(4) 0.1736(3) 0.2537(2) 0.0399(7) Uani 1 1 d . . . . .
H15A H 0.615968 0.098405 0.278924 0.048 Uiso 1 1 calc R U . . .
H15B H 0.694765 0.211155 0.233202 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4063(4) 0.1326(2) 0.3904(2) 0.0413(7) Uani 1 1 d . . . . .
H16 H 0.416123 0.066006 0.386366 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2921(4) 0.1425(3) 0.4658(2) 0.0414(7) Uani 1 1 d . . . . .
C18 C 0.2074(5) 0.0509(3) 0.5277(3) 0.0505(9) Uani 1 1 d . . . . .
H18 H 0.229752 -0.013194 0.519745 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0935(5) 0.0554(3) 0.5987(3) 0.0510(9) Uani 1 1 d . . . . .
C20 C 0.0550(4) 0.1497(3) 0.6114(3) 0.0480(8) Uani 1 1 d . . . . .
H20 H -0.024356 0.152318 0.659446 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1364(4) 0.2399(3) 0.5517(2) 0.0414(7) Uani 1 1 d . . . . .
C22 C 0.2599(4) 0.2405(2) 0.4779(2) 0.0369(7) Uani 1 1 d . . . . .
O3 O 0.5690(11) 0.0692(4) 0.6919(5) 0.173(3) Uani 1 1 d . . . . .
O4 O 0.6975(6) 0.1869(4) 0.7298(5) 0.1293(19) Uani 1 1 d . . . . .
O5 O 0.4284(8) 0.1894(6) 0.7431(7) 0.200(4) Uani 1 1 d . . . . .
O6 O 0.5496(12) 0.0463(5) 0.8409(4) 0.201(4) Uani 1 1 d . . . . .
Cl5 Cl 0.55655(16) 0.12348(8) 0.75279(8) 0.0671(3) Uani 1 1 d . . . . .
O1W O 0.8022(7) 0.0017(5) 0.1119(6) 0.152(2) Uani 1 1 d D . . . .
O2W O 1.1284(10) -0.0076(10) 0.0850(7) 0.124(4) Uani 0.5 1 d . . P . .
H1W H 0.783(8) -0.053(5) 0.164(4) 0.149 Uiso 1 1 d D U . . .
H2W H 0.914(3) 0.000(6) 0.110(5) 0.149 Uiso 1 1 d D U . . .
H5N H 0.633(6) 0.115(4) 0.114(3) 0.067(14) Uiso 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
Co1 O1 1.888(2) . ?
Co1 N2 1.895(3) . ?
Co1 O2 1.910(2) . ?
Co1 N3 1.941(3) . ?
Co1 N4 1.961(3) . ?
Co1 N1 2.043(3) . ?
Cl1 C10 1.736(3) . ?
Cl2 C8 1.744(4) . ?
Cl3 C21 1.736(3) . ?
Cl4 C19 1.753(4) . ?
N1 C1 1.448(5) . ?
N1 C2 1.472(5) . ?
N1 C3 1.494(6) . ?
N2 C5 1.280(4) . ?
N2 C4 1.469(5) . ?
N3 N6 1.205(4) . ?
N6 N7 1.145(5) . ?
N5 C12 1.487(6) . ?
N5 C14 1.488(5) . ?
N5 C13 1.497(6) . ?
N4 C16 1.286(4) . ?
N4 C15 1.480(4) . ?
O1 C11 1.303(4) . ?
O2 C22 1.292(4) . ?
C3 C4 1.451(7) . ?
C5 C6 1.443(5) . ?
C6 C7 1.404(5) . ?
C6 C11 1.423(5) . ?
C7 C8 1.365(6) . ?
C8 C9 1.386(6) . ?
C9 C10 1.380(5) . ?
C10 C11 1.411(5) . ?
C14 C15 1.520(5) . ?
C16 C17 1.436(5) . ?
C17 C18 1.414(5) . ?
C17 C22 1.420(5) . ?
C18 C19 1.360(5) . ?
C19 C20 1.383(5) . ?
C20 C21 1.379(5) . ?
C21 C22 1.419(5) . ?
O3 Cl5 1.377(5) . ?
O4 Cl5 1.419(5) . ?
O5 Cl5 1.338(5) . ?
O6 Cl5 1.365(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 N2 94.91(11) . . ?
O1 Co1 O2 89.37(11) . . ?
N2 Co1 O2 84.03(11) . . ?
O1 Co1 N3 89.56(12) . . ?
N2 Co1 N3 89.90(12) . . ?
O2 Co1 N3 173.73(11) . . ?
O1 Co1 N4 85.26(10) . . ?
N2 Co1 N4 177.86(11) . . ?
O2 Co1 N4 93.84(10) . . ?
N3 Co1 N4 92.23(12) . . ?
O1 Co1 N1 178.29(11) . . ?
N2 Co1 N1 85.16(12) . . ?
O2 Co1 N1 92.34(11) . . ?
N3 Co1 N1 88.73(12) . . ?
N4 Co1 N1 94.74(11) . . ?
C1 N1 C2 106.9(4) . . ?
C1 N1 C3 114.5(4) . . ?
C2 N1 C3 104.4(4) . . ?
C1 N1 Co1 113.7(3) . . ?
C2 N1 Co1 113.9(2) . . ?
C3 N1 Co1 103.2(2) . . ?
C5 N2 C4 119.3(3) . . ?
C5 N2 Co1 125.9(2) . . ?
C4 N2 Co1 114.5(2) . . ?
N6 N3 Co1 117.1(3) . . ?
N7 N6 N3 175.9(4) . . ?
C12 N5 C14 110.9(4) . . ?
C12 N5 C13 109.6(4) . . ?
C14 N5 C13 112.1(3) . . ?
C16 N4 C15 115.0(3) . . ?
C16 N4 Co1 123.8(2) . . ?
C15 N4 Co1 120.6(2) . . ?
C11 O1 Co1 126.0(2) . . ?
C22 O2 Co1 127.5(2) . . ?
C4 C3 N1 111.5(4) . . ?
C3 C4 N2 108.3(3) . . ?
N2 C5 C6 125.3(3) . . ?
C7 C6 C11 120.7(3) . . ?
C7 C6 C5 117.2(3) . . ?
C11 C6 C5 121.9(3) . . ?
C8 C7 C6 119.9(3) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 Cl2 119.6(3) . . ?
C9 C8 Cl2 119.0(3) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 122.7(3) . . ?
C9 C10 Cl1 119.5(3) . . ?
C11 C10 Cl1 117.9(3) . . ?
O1 C11 C10 118.8(3) . . ?
O1 C11 C6 125.0(3) . . ?
C10 C11 C6 116.2(3) . . ?
N5 C14 C15 112.1(3) . . ?
N4 C15 C14 108.7(3) . . ?
N4 C16 C17 127.4(3) . . ?
C18 C17 C22 120.0(3) . . ?
C18 C17 C16 117.7(3) . . ?
C22 C17 C16 122.3(3) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 Cl4 120.4(3) . . ?
C20 C19 Cl4 118.5(3) . . ?
C21 C20 C19 118.9(3) . . ?
C20 C21 C22 123.1(3) . . ?
C20 C21 Cl3 119.1(3) . . ?
C22 C21 Cl3 117.9(3) . . ?
O2 C22 C21 119.1(3) . . ?
O2 C22 C17 124.8(3) . . ?
C21 C22 C17 116.1(3) . . ?
O5 Cl5 O6 112.6(6) . . ?
O5 Cl5 O3 113.3(6) . . ?
O6 Cl5 O3 104.4(5) . . ?
O5 Cl5 O4 106.6(4) . . ?
O6 Cl5 O4 112.8(5) . . ?
O3 Cl5 O4 107.2(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A Cl1 0.96 2.99 3.857(5) 151.1 1_655 yes
C2 H2A N3 0.96 2.39 2.953(6) 116.8 . yes
C2 H2C Cl4 0.96 2.94 3.552(5) 122.4 2_656 yes
C12 H12B O6 0.96 2.46 3.083(8) 122.0 2_656 yes
C12 H12C N7 0.96 2.59 3.490(7) 156.7 2_665 yes
C5 H5 O4 0.93 2.49 3.384(6) 160.5 2_666 yes
C16 H16 O3 0.93 2.53 3.405(6) 157.2 2_656 yes
C14 H14B O1 0.97 2.43 3.130(4) 128.3 . yes
C14 H14B N3 0.97 2.69 3.221(5) 115.0 . yes
C9 H9 N6 0.93 2.67 3.345(5) 129.6 1_455 yes
C20 H20 O4 0.93 2.51 3.381(6) 156.0 1_455 yes
C3 H3A Cl3 0.97 2.92 3.610(5) 128.9 2_666 yes
O1W H2W O2W 0.92(2) 1.77(3) 2.682(10) 168(8) . yes
O1W H1W O5 0.87(2) 2.51(4) 3.246(10) 143(6) 2_656 yes
C2 H2A N3 0.96 2.39 2.953(6) 116.8 . yes
C2 H2C Cl4 0.96 2.94 3.552(5) 122.4 2_656 yes
C3 H3A Cl3 0.97 2.92 3.610(5) 128.9 2_666 yes
C5 H5 O4 0.93 2.49 3.384(6) 160.5 2_666 yes
C9 H9 N6 0.93 2.67 3.345(5) 129.6 1_455 yes
C12 H12B O6 0.96 2.46 3.083(8) 122.0 2_656 yes
C12 H12C N7 0.96 2.59 3.490(7) 156.7 2_665 yes
C14 H14B N3 0.97 2.69 3.221(5) 115.0 . yes
C14 H14B O1 0.97 2.43 3.130(4) 128.3 . yes
C16 H16 O3 0.93 2.53 3.405(6) 157.2 2_656 yes
C20 H20 O4 0.93 2.51 3.381(6) 156.0 1_455 yes
O1W H1W O5 0.87(2) 2.51(4) 3.246(10) 143(6) 2_656 yes
O1W H2W O2W 0.92(2) 1.77(3) 2.682(10) 168(8) . yes

_refine_diff_density_max         1.479
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082

