# 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 1976308'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2020-10-21 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         'C31 H38 Co2 N4 O9 S2'
_chemical_formula_sum            'C31 H38 Co2 N4 O9 S2'
_chemical_formula_weight         792.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   10.8887(8)
_cell_length_b                   11.0302(8)
_cell_length_c                   16.9783(13)
_cell_angle_alpha                82.785(3)
_cell_angle_beta                 80.434(3)
_cell_angle_gamma                66.001(2)
_cell_volume                     1833.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      27.209

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.851
_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                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63498
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.064
_diffrn_reflns_theta_max         27.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8174
_reflns_number_gt                6208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.6103P] 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         8129
_refine_ls_number_parameters     441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
S1 S 0.33967(12) 0.16511(12) 0.51434(8) 0.0810(5) Uani 0.831(4) 1 d . . P A 1
S1A S 0.2919(10) 0.2865(10) 0.5195(6) 0.124(4) Uani 0.169(4) 1 d . . P A 2
Co1 Co 0.17108(4) 0.13883(4) 0.68676(2) 0.04829(13) Uani 1 1 d . . . . .
Co2 Co 0.42702(4) 0.00964(4) 0.76002(3) 0.06193(15) Uani 1 1 d . . . . .
O1 O 0.3480(2) -0.03421(19) 0.67230(12) 0.0550(5) Uani 1 1 d . . . . .
O2 O 0.3022(2) 0.1965(2) 0.73199(14) 0.0605(5) Uani 1 1 d . . . . .
O3 O 0.5108(2) -0.2269(2) 0.75865(16) 0.0782(7) Uani 1 1 d . . . . .
O4 O 0.4434(3) 0.1444(3) 0.8508(2) 0.1002(10) Uani 1 1 d . . . . .
O5 O 0.1128(2) 0.0603(2) 0.80030(12) 0.0569(5) Uani 1 1 d . . . . .
O6 O 0.3074(2) -0.0361(2) 0.85390(13) 0.0677(6) Uani 1 1 d . . . . .
O7 O 0.1796(3) -0.4091(3) 1.12938(18) 0.1012(10) Uani 1 1 d . . . . .
O8 O 0.3500(4) -0.3686(4) 1.0733(2) 0.1249(13) Uani 1 1 d . . . . .
O9 O 0.2116(2) 0.2204(2) 0.57042(14) 0.0728(6) Uani 1 1 d . . . . .
N1 N 0.0580(3) 0.0524(3) 0.64279(16) 0.0556(6) Uani 1 1 d . . . . .
N2 N 0.0079(2) 0.3216(2) 0.71007(16) 0.0559(6) Uani 1 1 d . . . . .
H2N H -0.039698 0.309725 0.762860 0.067 Uiso 1 1 calc R U . . .
N3 N 0.6238(3) -0.0329(4) 0.7312(3) 0.0941(11) Uani 1 1 d . . . . .
N4 N 0.2310(4) -0.3511(3) 1.07841(19) 0.0782(8) Uani 1 1 d . . . . .
S2 S 0.89989(11) -0.16735(13) 0.71544(12) 0.1230(6) Uani 1 1 d . . . . .
C1 C 0.5908(5) -0.3219(5) 0.8140(3) 0.1213(19) Uani 1 1 d . . . . .
H1A H 0.646817 -0.286597 0.833318 0.182 Uiso 1 1 calc R U . . .
H1B H 0.532527 -0.341046 0.858244 0.182 Uiso 1 1 calc R U . . .
H1C H 0.647140 -0.402102 0.787977 0.182 Uiso 1 1 calc R U . . .
C2 C 0.4240(3) -0.2587(3) 0.7244(2) 0.0719(10) Uani 1 1 d . . . . .
C3 C 0.4189(4) -0.3838(4) 0.7299(3) 0.0973(15) Uani 1 1 d . . . . .
H3 H 0.476548 -0.453874 0.760000 0.117 Uiso 1 1 calc R U . . .
C4 C 0.2421(4) -0.2996(4) 0.6465(3) 0.0950(14) Uani 1 1 d . . . . .
H4 H 0.181314 -0.314375 0.620409 0.114 Uiso 1 1 calc R U . . .
C5 C 0.3287(5) -0.4028(4) 0.6910(4) 0.1152(19) Uani 1 1 d . . . . .
H5 H 0.325486 -0.486307 0.694557 0.138 Uiso 1 1 calc R U . . .
C6 C 0.2448(3) -0.1729(3) 0.6401(2) 0.0665(9) Uani 1 1 d . . . . .
C7 C 0.3380(3) -0.1527(3) 0.67829(19) 0.0575(7) Uani 1 1 d . . . . .
C8 C 0.1485(3) -0.0603(4) 0.5929(2) 0.0689(9) Uani 1 1 d . . . . .
H8A H 0.200104 -0.028313 0.549568 0.083 Uiso 1 1 calc R U . . .
H8B H 0.093357 -0.093000 0.569445 0.083 Uiso 1 1 calc R U . . .
C9 C -0.0537(4) 0.1459(4) 0.5993(2) 0.0727(9) Uani 1 1 d . . . . .
H9A H -0.103317 0.097514 0.585485 0.087 Uiso 1 1 calc R U . . .
H9B H -0.014678 0.177544 0.549574 0.087 Uiso 1 1 calc R U . . .
C10 C -0.1542(3) 0.2665(4) 0.6438(2) 0.0723(9) Uani 1 1 d . . . . .
C11 C -0.2146(4) 0.2254(4) 0.7250(2) 0.0785(10) Uani 1 1 d . . . . .
H11A H -0.277184 0.303325 0.751278 0.118 Uiso 1 1 calc R U . . .
H11B H -0.261363 0.171083 0.717562 0.118 Uiso 1 1 calc R U . . .
H11C H -0.143384 0.175804 0.757237 0.118 Uiso 1 1 calc R U . . .
C12 C -0.2684(5) 0.3403(6) 0.5902(3) 0.1138(17) Uani 1 1 d . . . . .
H12A H -0.230384 0.366208 0.539008 0.171 Uiso 1 1 calc R U . . .
H12B H -0.311195 0.282331 0.582958 0.171 Uiso 1 1 calc R U . . .
H12C H -0.334306 0.417971 0.615307 0.171 Uiso 1 1 calc R U . . .
C13 C -0.0924(3) 0.3664(3) 0.6530(2) 0.0697(9) Uani 1 1 d . . . . .
H13A H -0.049372 0.385776 0.600987 0.084 Uiso 1 1 calc R U . . .
H13B H -0.165171 0.448747 0.670065 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0594(4) 0.4272(3) 0.7156(3) 0.0726(9) Uani 1 1 d . . . . .
H14A H 0.116617 0.433676 0.666317 0.087 Uiso 1 1 calc R U . . .
H14B H -0.016898 0.512218 0.721127 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1384(4) 0.3991(3) 0.7846(2) 0.0722(9) Uani 1 1 d . . . . .
C16 C 0.0981(5) 0.4877(4) 0.8453(3) 0.0989(14) Uani 1 1 d . . . . .
H16 H 0.019619 0.564852 0.843569 0.119 Uiso 1 1 calc R U . . .
C17 C 0.1733(6) 0.4616(6) 0.9071(4) 0.123(2) Uani 1 1 d . . . . .
H17 H 0.145627 0.522472 0.946294 0.147 Uiso 1 1 calc R U . . .
C18 C 0.2876(6) 0.3489(6) 0.9127(4) 0.1174(18) Uani 1 1 d . . . . .
H18 H 0.336425 0.331540 0.955792 0.141 Uiso 1 1 calc R U . . .
C19 C 0.3295(5) 0.2610(4) 0.8532(3) 0.0874(12) Uani 1 1 d . . . . .
C20 C 0.2567(4) 0.2847(3) 0.7885(2) 0.0679(9) Uani 1 1 d . . . . .
C21 C 0.5370(7) 0.1164(8) 0.9049(4) 0.142(2) Uani 1 1 d . . . . .
H21A H 0.609774 0.031711 0.894960 0.213 Uiso 1 1 calc R U . . .
H21B H 0.572389 0.184247 0.898104 0.213 Uiso 1 1 calc R U . . .
H21C H 0.492888 0.113833 0.958562 0.213 Uiso 1 1 calc R U . . .
C22 C 0.1871(3) -0.0175(3) 0.85018(17) 0.0530(6) Uani 1 1 d . . . . .
C23 C 0.1265(3) -0.0963(3) 0.91022(16) 0.0516(6) Uani 1 1 d . . . . .
C24 C -0.0048(3) -0.0838(3) 0.91161(19) 0.0612(7) Uani 1 1 d . . . . .
H24 H -0.057227 -0.026570 0.873723 0.073 Uiso 1 1 calc R U . . .
C25 C -0.0603(4) -0.1552(4) 0.9685(2) 0.0694(8) Uani 1 1 d . . . . .
H25 H -0.149572 -0.144529 0.968736 0.083 Uiso 1 1 calc R U . . .
C26 C 0.0151(4) -0.2413(3) 1.0244(2) 0.0653(8) Uani 1 1 d . . . . .
H26 H -0.021628 -0.288650 1.063396 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1468(3) -0.2551(3) 1.02081(18) 0.0591(7) Uani 1 1 d . . . . .
C28 C 0.2052(3) -0.1852(3) 0.96547(17) 0.0568(7) Uani 1 1 d . . . . .
H28 H 0.294927 -0.197282 0.965143 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3047(6) 0.2631(9) 0.4265(4) 0.1471(18) Uani 1 1 d . . . . .
H29A H 0.382810 0.233654 0.386870 0.221 Uiso 1 1 calc R U . A 1
H29B H 0.229663 0.256000 0.407541 0.221 Uiso 1 1 calc R U . A 1
H29C H 0.282031 0.354055 0.436192 0.221 Uiso 1 1 calc R U . A 1
C30 C 0.4564(6) 0.2143(8) 0.5417(4) 0.1471(18) Uani 1 1 d . . . . .
H30A H 0.539606 0.179818 0.506335 0.221 Uiso 1 1 calc R U . A 1
H30B H 0.422175 0.309700 0.538364 0.221 Uiso 1 1 calc R U . A 1
H30C H 0.472770 0.181038 0.595606 0.221 Uiso 1 1 calc R U . A 1
C31 C 0.7378(4) -0.0876(4) 0.7239(3) 0.0820(11) Uani 1 1 d . . . . .
H1N H 0.024(3) 0.019(3) 0.685(2) 0.057(9) 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
S1 O9 1.495(2) . ?
S1 C30 1.717(7) . ?
S1 C29 1.729(6) . ?
S1A O9 1.467(8) . ?
S1A C29 1.607(13) . ?
S1A C30 1.725(13) . ?
Co1 O2 2.064(2) . ?
Co1 O1 2.0940(19) . ?
Co1 N1 2.103(3) . ?
Co1 N2 2.105(2) . ?
Co1 O5 2.119(2) . ?
Co1 O9 2.120(2) . ?
Co1 Co2 2.9700(6) . ?
Co2 N3 1.986(3) . ?
Co2 O2 2.003(2) . ?
Co2 O6 2.034(2) . ?
Co2 O1 2.034(2) . ?
Co2 O4 2.346(3) . ?
Co2 O3 2.390(3) . ?
O1 C7 1.346(4) . ?
O2 C20 1.340(4) . ?
O3 C2 1.363(5) . ?
O3 C1 1.422(5) . ?
O4 C19 1.375(5) . ?
O4 C21 1.399(6) . ?
O5 C22 1.260(3) . ?
O6 C22 1.252(4) . ?
O7 N4 1.210(4) . ?
O8 N4 1.219(5) . ?
N1 C9 1.475(4) . ?
N1 C8 1.492(4) . ?
N2 C13 1.472(4) . ?
N2 C14 1.502(4) . ?
N3 C31 1.130(5) . ?
N4 C27 1.472(4) . ?
S2 C31 1.611(4) . ?
C2 C3 1.395(5) . ?
C2 C7 1.407(5) . ?
C3 C5 1.365(7) . ?
C4 C5 1.379(8) . ?
C4 C6 1.400(5) . ?
C6 C7 1.392(5) . ?
C6 C8 1.500(5) . ?
C9 C10 1.527(5) . ?
C10 C11 1.525(5) . ?
C10 C13 1.541(5) . ?
C10 C12 1.551(5) . ?
C14 C15 1.496(6) . ?
C15 C20 1.393(5) . ?
C15 C16 1.401(6) . ?
C16 C17 1.368(8) . ?
C17 C18 1.362(8) . ?
C18 C19 1.380(7) . ?
C19 C20 1.397(6) . ?
C22 C23 1.499(4) . ?
C23 C24 1.377(4) . ?
C23 C28 1.389(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.370(5) . ?
C26 C27 1.371(5) . ?
C27 C28 1.378(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
O9 S1 C30 108.1(3) . . ?
O9 S1 C29 104.3(3) . . ?
C30 S1 C29 99.7(3) . . ?
O9 S1A C29 112.0(7) . . ?
O9 S1A C30 109.1(7) . . ?
C29 S1A C30 104.4(6) . . ?
O2 Co1 O1 80.36(8) . . ?
O2 Co1 N1 171.88(9) . . ?
O1 Co1 N1 91.86(9) . . ?
O2 Co1 N2 91.94(9) . . ?
O1 Co1 N2 172.22(9) . . ?
N1 Co1 N2 95.78(10) . . ?
O2 Co1 O5 92.57(9) . . ?
O1 Co1 O5 90.28(8) . . ?
N1 Co1 O5 85.09(10) . . ?
N2 Co1 O5 88.91(9) . . ?
O2 Co1 O9 92.11(10) . . ?
O1 Co1 O9 92.89(8) . . ?
N1 Co1 O9 90.60(11) . . ?
N2 Co1 O9 88.51(10) . . ?
O5 Co1 O9 174.73(9) . . ?
O2 Co1 Co2 42.28(6) . . ?
O1 Co1 Co2 43.18(6) . . ?
N1 Co1 Co2 129.65(7) . . ?
N2 Co1 Co2 129.27(7) . . ?
O5 Co1 Co2 75.92(6) . . ?
O9 Co1 Co2 109.24(7) . . ?
N3 Co2 O2 116.08(13) . . ?
N3 Co2 O6 136.22(14) . . ?
O2 Co2 O6 99.27(9) . . ?
N3 Co2 O1 111.61(14) . . ?
O2 Co2 O1 83.31(8) . . ?
O6 Co2 O1 96.72(9) . . ?
N3 Co2 O4 83.29(14) . . ?
O2 Co2 O4 73.13(10) . . ?
O6 Co2 O4 83.22(12) . . ?
O1 Co2 O4 156.05(9) . . ?
N3 Co2 O3 80.03(12) . . ?
O2 Co2 O3 154.38(9) . . ?
O6 Co2 O3 77.97(9) . . ?
O1 Co2 O3 71.88(9) . . ?
O4 Co2 O3 130.84(11) . . ?
N3 Co2 Co1 139.57(12) . . ?
O2 Co2 Co1 43.90(6) . . ?
O6 Co2 Co1 83.91(6) . . ?
O1 Co2 Co1 44.80(5) . . ?
O4 Co2 Co1 111.79(7) . . ?
O3 Co2 Co1 110.79(7) . . ?
C7 O1 Co2 118.5(2) . . ?
C7 O1 Co1 119.14(17) . . ?
Co2 O1 Co1 92.02(8) . . ?
C20 O2 Co2 118.5(2) . . ?
C20 O2 Co1 120.9(2) . . ?
Co2 O2 Co1 93.82(9) . . ?
C2 O3 C1 118.4(4) . . ?
C2 O3 Co2 108.71(18) . . ?
C1 O3 Co2 126.6(3) . . ?
C19 O4 C21 120.4(4) . . ?
C19 O4 Co2 108.7(2) . . ?
C21 O4 Co2 130.4(4) . . ?
C22 O5 Co1 128.70(19) . . ?
C22 O6 Co2 122.7(2) . . ?
S1A O9 Co1 145.8(5) . . ?
S1 O9 Co1 126.04(15) . . ?
C9 N1 C8 110.5(3) . . ?
C9 N1 Co1 115.1(2) . . ?
C8 N1 Co1 110.79(19) . . ?
C13 N2 C14 110.5(2) . . ?
C13 N2 Co1 114.7(2) . . ?
C14 N2 Co1 110.31(19) . . ?
C31 N3 Co2 162.4(4) . . ?
O7 N4 O8 122.4(3) . . ?
O7 N4 C27 118.9(3) . . ?
O8 N4 C27 118.7(3) . . ?
O3 C2 C3 125.6(4) . . ?
O3 C2 C7 114.0(3) . . ?
C3 C2 C7 120.4(4) . . ?
C5 C3 C2 119.6(4) . . ?
C5 C4 C6 120.8(4) . . ?
C3 C5 C4 120.8(4) . . ?
C7 C6 C4 119.0(4) . . ?
C7 C6 C8 120.5(3) . . ?
C4 C6 C8 120.6(4) . . ?
O1 C7 C6 121.7(3) . . ?
O1 C7 C2 119.0(3) . . ?
C6 C7 C2 119.4(3) . . ?
N1 C8 C6 112.6(3) . . ?
N1 C9 C10 115.9(3) . . ?
C11 C10 C9 111.6(3) . . ?
C11 C10 C13 110.6(3) . . ?
C9 C10 C13 112.7(3) . . ?
C11 C10 C12 109.4(3) . . ?
C9 C10 C12 106.1(3) . . ?
C13 C10 C12 106.1(3) . . ?
N2 C13 C10 114.9(3) . . ?
C15 C14 N2 112.5(3) . . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 C14 120.0(3) . . ?
C16 C15 C14 121.4(4) . . ?
C17 C16 C15 120.5(5) . . ?
C18 C17 C16 121.7(5) . . ?
C17 C18 C19 118.6(5) . . ?
O4 C19 C18 124.7(4) . . ?
O4 C19 C20 113.8(4) . . ?
C18 C19 C20 121.5(5) . . ?
O2 C20 C15 121.8(3) . . ?
O2 C20 C19 119.1(3) . . ?
C15 C20 C19 119.1(4) . . ?
O6 C22 O5 126.0(3) . . ?
O6 C22 C23 116.8(3) . . ?
O5 C22 C23 117.2(3) . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 C22 121.8(3) . . ?
C28 C23 C22 119.3(3) . . ?
C23 C24 C25 121.1(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C27 117.4(3) . . ?
C26 C27 C28 123.6(3) . . ?
C26 C27 N4 118.2(3) . . ?
C28 C27 N4 118.2(3) . . ?
C27 C28 C23 118.3(3) . . ?
N3 C31 S2 178.7(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 S1A O9 Co1 156.1(5) . . . . ?
C30 S1A O9 Co1 41.1(11) . . . . ?
C30 S1 O9 Co1 -81.0(3) . . . . ?
C29 S1 O9 Co1 173.5(3) . . . . ?
C1 O3 C2 C3 -9.4(5) . . . . ?
Co2 O3 C2 C3 -163.4(3) . . . . ?
C1 O3 C2 C7 172.6(3) . . . . ?
Co2 O3 C2 C7 18.6(3) . . . . ?
O3 C2 C3 C5 -178.5(4) . . . . ?
C7 C2 C3 C5 -0.7(6) . . . . ?
C2 C3 C5 C4 -0.3(7) . . . . ?
C6 C4 C5 C3 0.0(7) . . . . ?
C5 C4 C6 C7 1.1(6) . . . . ?
C5 C4 C6 C8 -178.8(4) . . . . ?
Co2 O1 C7 C6 156.3(2) . . . . ?
Co1 O1 C7 C6 45.9(3) . . . . ?
Co2 O1 C7 C2 -23.7(3) . . . . ?
Co1 O1 C7 C2 -134.1(2) . . . . ?
C4 C6 C7 O1 178.0(3) . . . . ?
C8 C6 C7 O1 -2.1(4) . . . . ?
C4 C6 C7 C2 -2.0(5) . . . . ?
C8 C6 C7 C2 177.9(3) . . . . ?
O3 C2 C7 O1 -0.1(4) . . . . ?
C3 C2 C7 O1 -178.1(3) . . . . ?
O3 C2 C7 C6 179.9(3) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
C9 N1 C8 C6 -167.3(3) . . . . ?
Co1 N1 C8 C6 64.0(3) . . . . ?
C7 C6 C8 N1 -60.4(4) . . . . ?
C4 C6 C8 N1 119.5(4) . . . . ?
C8 N1 C9 C10 -180.0(3) . . . . ?
Co1 N1 C9 C10 -53.6(4) . . . . ?
N1 C9 C10 C11 -55.0(4) . . . . ?
N1 C9 C10 C13 70.2(4) . . . . ?
N1 C9 C10 C12 -174.2(4) . . . . ?
C14 N2 C13 C10 -178.9(3) . . . . ?
Co1 N2 C13 C10 55.7(3) . . . . ?
C11 C10 C13 N2 54.4(4) . . . . ?
C9 C10 C13 N2 -71.4(4) . . . . ?
C12 C10 C13 N2 173.0(3) . . . . ?
C13 N2 C14 C15 167.9(3) . . . . ?
Co1 N2 C14 C15 -64.3(3) . . . . ?
N2 C14 C15 C20 61.5(4) . . . . ?
N2 C14 C15 C16 -120.2(4) . . . . ?
C20 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 -178.6(5) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C16 C17 C18 C19 1.6(9) . . . . ?
C21 O4 C19 C18 -9.2(8) . . . . ?
Co2 O4 C19 C18 163.2(4) . . . . ?
C21 O4 C19 C20 170.7(5) . . . . ?
Co2 O4 C19 C20 -16.8(4) . . . . ?
C17 C18 C19 O4 179.3(5) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
Co2 O2 C20 C15 -157.6(3) . . . . ?
Co1 O2 C20 C15 -43.2(4) . . . . ?
Co2 O2 C20 C19 22.0(4) . . . . ?
Co1 O2 C20 C19 136.4(3) . . . . ?
C16 C15 C20 O2 -179.1(3) . . . . ?
C14 C15 C20 O2 -0.8(5) . . . . ?
C16 C15 C20 C19 1.2(5) . . . . ?
C14 C15 C20 C19 179.5(3) . . . . ?
O4 C19 C20 O2 -0.3(5) . . . . ?
C18 C19 C20 O2 179.6(4) . . . . ?
O4 C19 C20 C15 179.3(3) . . . . ?
C18 C19 C20 C15 -0.7(6) . . . . ?
Co2 O6 C22 O5 -20.2(4) . . . . ?
Co2 O6 C22 C23 159.20(19) . . . . ?
Co1 O5 C22 O6 21.4(4) . . . . ?
Co1 O5 C22 C23 -157.98(19) . . . . ?
O6 C22 C23 C24 -179.9(3) . . . . ?
O5 C22 C23 C24 -0.5(4) . . . . ?
O6 C22 C23 C28 -0.6(4) . . . . ?
O5 C22 C23 C28 178.8(3) . . . . ?
C28 C23 C24 C25 2.0(5) . . . . ?
C22 C23 C24 C25 -178.6(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
C25 C26 C27 N4 -177.6(3) . . . . ?
O7 N4 C27 C26 -3.8(5) . . . . ?
O8 N4 C27 C26 176.6(4) . . . . ?
O7 N4 C27 C28 177.0(3) . . . . ?
O8 N4 C27 C28 -2.5(5) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
N4 C27 C28 C23 178.9(3) . . . . ?
C24 C23 C28 C27 -1.6(4) . . . . ?
C22 C23 C28 C27 179.1(3) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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 1976309'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2020-09-27 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_audit_creation_date             2020-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H42 Co2 N4 O9 S2'
_chemical_formula_sum            'C33 H42 Co2 N4 O9 S2'
_chemical_formula_weight         820.69
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   11.223(11)
_cell_length_b                   20.076(19)
_cell_length_c                   17.196(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.05(3)
_cell_angle_gamma                90
_cell_volume                     3789(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6674
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.855
_exptl_transmission_factor_min   0.652
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44320
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5204
_reflns_number_total             6701
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1591P)²+20.9818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2752
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.42 with sigma of 0.01
3. Rigid bond restraints
 C22, C23, O3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C1, C2, O4
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O4, C2, C1, C3
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O8, N4, O7
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C29, N4, C30
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.0004 and sigma for terminal
atoms of 0.0008
Uanis(O3) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(O8) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(O4) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(N4) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.0004 and sigma for
terminal atoms of 0.0008
Uanis(C29) \\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of
0.0008
5.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C14(H14A,H14B), C9(H9A,H9B), C15(H15A,H15B), C2(H2A,H2B),
 C22(H22A,H22B)
5.c Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C32(H32A,H32B,H32C), C23(H23A,H23B,
 H23C), C1(H1A,H1B,H1C), C31(H31A,H31B,H31C)
5.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C17(H17), C6(H6), C18(H18), C26(H26), C28(H28), C19(H19), C5(H5),
 C27(H27), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.77418(8) 0.40549(4) 0.18973(5) 0.0338(3) Uani 1 1 d . . . . .
Co2 Co 0.58260(8) 0.47312(5) 0.25818(6) 0.0412(3) Uani 1 1 d . . . . .
S1 S 0.5512(2) 0.39998(14) 0.04474(16) 0.0773(8) Uani 1 1 d . . . . .
S2 S 0.1763(2) 0.54659(15) 0.1753(2) 0.0983(11) Uani 1 1 d . . . . .
O2 O 0.6750(4) 0.4945(2) 0.1713(3) 0.0376(10) Uani 1 1 d . . . . .
O1 O 0.6269(4) 0.3785(2) 0.2397(3) 0.0417(11) Uani 1 1 d . . . . .
O5 O 0.8745(4) 0.4484(2) 0.2973(3) 0.0422(11) Uani 1 1 d . . . . .
O6 O 0.7241(4) 0.4941(3) 0.3481(3) 0.0461(12) Uani 1 1 d . . . . .
O9 O 0.6722(5) 0.3671(3) 0.0791(3) 0.0497(12) Uani 1 1 d . . . . .
O3 O 0.5236(7) 0.4067(4) 0.3617(5) 0.0828(15) Uani 1 1 d . U . . .
N1 N 0.9113(5) 0.4440(3) 0.1346(3) 0.0375(12) Uani 1 1 d . . . . .
H1 H 0.976326 0.461084 0.176982 0.045 Uiso 1 1 calc R . . . .
O4 O 0.6032(7) 0.5973(4) 0.2457(4) 0.0791(13) Uani 1 1 d . U . . .
N2 N 0.8608(5) 0.3120(3) 0.2178(3) 0.0413(13) Uani 1 1 d . . . . .
H2 H 0.919747 0.317146 0.268161 0.050 Uiso 1 1 calc R . . . .
O7 O 1.0004(6) 0.6892(4) 0.6030(4) 0.0778(12) Uani 1 1 d . U . . .
N3 N 0.4078(6) 0.4931(4) 0.2180(5) 0.0605(18) Uani 1 1 d . . . . .
C10 C 0.9677(7) 0.3943(4) 0.0896(4) 0.0499(17) Uani 1 1 d . . . . .
H10A H 1.030183 0.416434 0.067656 0.060 Uiso 1 1 calc R . . . .
H10B H 0.905953 0.378524 0.045267 0.060 Uiso 1 1 calc R . . . .
N4 N 0.9277(8) 0.6530(4) 0.5598(5) 0.0750(11) Uani 1 1 d . U . . .
C8 C 0.7339(6) 0.5526(3) 0.1689(4) 0.0376(14) Uani 1 1 d . . . . .
C25 C 0.9224(6) 0.5344(3) 0.3938(4) 0.0389(14) Uani 1 1 d . . . . .
C14 C 0.9283(7) 0.2864(4) 0.1580(5) 0.0497(17) Uani 1 1 d . . . . .
H14A H 0.869781 0.276390 0.109362 0.060 Uiso 1 1 calc R . . . .
H14B H 0.967812 0.244988 0.177637 0.060 Uiso 1 1 calc R . . . .
C29 C 0.9675(9) 0.6135(5) 0.4982(6) 0.0708(12) Uani 1 1 d . U . . .
C7 C 0.8266(6) 0.5598(3) 0.1271(4) 0.0421(15) Uani 1 1 d . . . . .
C9 C 0.8650(7) 0.5012(4) 0.0822(4) 0.0467(17) Uani 1 1 d . . . . .
H9A H 0.795792 0.486592 0.042073 0.056 Uiso 1 1 calc R . . . .
H9B H 0.928092 0.515639 0.055055 0.056 Uiso 1 1 calc R . . . .
C30 C 0.8865(7) 0.5712(4) 0.4521(5) 0.0533(15) Uani 1 1 d . U . . .
H30 H 0.807421 0.567502 0.460330 0.064 Uiso 1 1 calc R . . . .
C33 C 0.3119(7) 0.5148(4) 0.1997(5) 0.056(2) Uani 1 1 d . . . . .
C11 C 1.0251(7) 0.3339(4) 0.1377(5) 0.0495(17) Uani 1 1 d . . . . .
C21 C 0.6449(6) 0.3359(4) 0.3018(4) 0.0460(17) Uani 1 1 d . . . . .
C15 C 0.7692(7) 0.2620(4) 0.2306(5) 0.0552(19) Uani 1 1 d . . . . .
H15A H 0.807283 0.218443 0.237969 0.066 Uiso 1 1 calc R . . . .
H15B H 0.703974 0.260074 0.183764 0.066 Uiso 1 1 calc R . . . .
C17 C 0.7345(8) 0.2359(5) 0.3690(6) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.780140 0.197237 0.369357 0.081 Uiso 1 1 calc R . . . .
C16 C 0.7164(7) 0.2786(4) 0.3023(5) 0.0516(19) Uani 1 1 d . . . . .
C6 C 0.8819(7) 0.6220(4) 0.1247(5) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.945270 0.626573 0.097787 0.069 Uiso 1 1 calc R . . . .
C24 C 0.8342(6) 0.4879(3) 0.3424(4) 0.0391(15) Uani 1 1 d . . . . .
C20 C 0.5930(7) 0.3489(4) 0.3668(5) 0.0532(19) Uani 1 1 d . . . . .
C18 C 0.6850(9) 0.2514(6) 0.4336(6) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.699063 0.223393 0.477725 0.093 Uiso 1 1 calc R . . . .
C3 C 0.6976(7) 0.6096(4) 0.2077(5) 0.0544(15) Uani 1 1 d . U . . .
C26 C 1.0407(7) 0.5422(4) 0.3818(6) 0.059(2) Uani 1 1 d . . . . .
H26 H 1.066109 0.518285 0.341937 0.071 Uiso 1 1 calc R . . . .
O8 O 0.8252(7) 0.6497(4) 0.5657(4) 0.0820(12) Uani 1 1 d . U . . .
C28 C 1.0865(8) 0.6219(4) 0.4890(6) 0.064(2) Uani 1 1 d . . . . .
H28 H 1.140327 0.650481 0.521380 0.077 Uiso 1 1 calc R . . . .
C12 C 1.1164(7) 0.3545(4) 0.2126(5) 0.061(2) Uani 1 1 d . . . . .
H12A H 1.150224 0.315456 0.241109 0.092 Uiso 1 1 calc R . . . .
H12B H 1.180496 0.380183 0.198042 0.092 Uiso 1 1 calc R . . . .
H12C H 1.075825 0.380890 0.245809 0.092 Uiso 1 1 calc R . . . .
C19 C 0.6147(8) 0.3079(5) 0.4337(5) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.582422 0.318434 0.477790 0.081 Uiso 1 1 calc R . . . .
C13 C 1.0892(10) 0.2939(5) 0.0817(6) 0.077(3) Uani 1 1 d . . . . .
H13A H 1.030723 0.281333 0.034926 0.115 Uiso 1 1 calc R . . . .
H13B H 1.151399 0.320970 0.066759 0.115 Uiso 1 1 calc R . . . .
H13C H 1.125553 0.254677 0.108499 0.115 Uiso 1 1 calc R . . . .
C5 C 0.8443(9) 0.6760(4) 0.1612(6) 0.072(3) Uani 1 1 d . . . . .
H5 H 0.881770 0.716977 0.158494 0.087 Uiso 1 1 calc R . . . .
C27 C 1.1206(8) 0.5856(5) 0.4293(7) 0.075(3) Uani 1 1 d . . . . .
H27 H 1.199214 0.590262 0.420556 0.090 Uiso 1 1 calc R . . . .
C4 C 0.7510(9) 0.6705(4) 0.2021(6) 0.067(2) Uani 1 1 d . . . . .
H4 H 0.724590 0.707812 0.225774 0.081 Uiso 1 1 calc R . . . .
C32 C 0.5527(12) 0.4134(7) -0.0559(8) 0.100(4) Uani 1 1 d . U . . .
H32A H 0.477871 0.434299 -0.081601 0.150 Uiso 1 1 calc R . . . .
H32B H 0.620027 0.441663 -0.060075 0.150 Uiso 1 1 calc R . . . .
H32C H 0.560925 0.371459 -0.081169 0.150 Uiso 1 1 calc R . . . .
C23 C 0.3670(11) 0.4688(6) 0.4018(7) 0.0878(16) Uani 1 1 d . U . . .
H23A H 0.318919 0.468734 0.441908 0.132 Uiso 1 1 calc R . . . .
H23B H 0.412635 0.509449 0.404938 0.132 Uiso 1 1 calc R . . . .
H23C H 0.314295 0.465218 0.350255 0.132 Uiso 1 1 calc R . . . .
C2 C 0.5617(10) 0.6539(6) 0.2848(6) 0.0823(14) Uani 1 1 d D U . . .
H2A H 0.631207 0.681850 0.306495 0.099 Uiso 1 1 calc R . . . .
H2B H 0.506372 0.680014 0.245446 0.099 Uiso 1 1 calc R . . . .
C22 C 0.4480(11) 0.4141(6) 0.4140(7) 0.0859(15) Uani 1 1 d . U . . .
H22A H 0.498137 0.417779 0.467127 0.103 Uiso 1 1 calc R . . . .
H22B H 0.400143 0.373703 0.412636 0.103 Uiso 1 1 calc R . . . .
C1 C 0.5029(10) 0.6370(6) 0.3456(6) 0.0862(15) Uani 1 1 d D U . . .
H1A H 0.477937 0.676835 0.368723 0.129 Uiso 1 1 calc R . . . .
H1B H 0.432551 0.610362 0.324477 0.129 Uiso 1 1 calc R . . . .
H1C H 0.557521 0.612200 0.385592 0.129 Uiso 1 1 calc R . . . .
C31 C 0.4444(14) 0.3357(8) 0.0283(10) 0.125(5) Uani 1 1 d . U . . .
H31A H 0.365320 0.353711 0.006304 0.188 Uiso 1 1 calc R . . . .
H31B H 0.466370 0.304148 -0.008267 0.188 Uiso 1 1 calc R . . . .
H31C H 0.442808 0.313891 0.077716 0.188 Uiso 1 1 calc R . . . .


_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 Co2 2.985(2) . ?
Co1 O2 2.094(5) . ?
Co1 O1 2.087(5) . ?
Co1 O5 2.135(5) . ?
Co1 O9 2.148(5) . ?
Co1 N1 2.116(6) . ?
Co1 N2 2.122(6) . ?
Co2 O2 2.035(5) . ?
Co2 O1 2.006(5) . ?
Co2 O6 2.016(5) . ?
Co2 N3 1.979(7) . ?
S1 O9 1.514(5) . ?
S1 C32 1.755(13) . ?
S1 C31 1.744(16) . ?
S2 C33 1.622(9) . ?
O2 C8 1.346(8) . ?
O1 C21 1.350(8) . ?
O5 C24 1.259(8) . ?
O6 C24 1.266(8) . ?
O3 C20 1.390(11) . ?
O3 C22 1.367(13) . ?
N1 H1 0.9800 . ?
N1 C10 1.482(9) . ?
N1 C9 1.485(9) . ?
O4 C3 1.378(11) . ?
O4 C2 1.446(13) . ?
N2 H2 0.9800 . ?
N2 C14 1.490(9) . ?
N2 C15 1.485(9) . ?
O7 N4 1.222(10) . ?
N3 C33 1.144(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.533(11) . ?
N4 C29 1.466(13) . ?
N4 O8 1.178(10) . ?
C8 C7 1.390(10) . ?
C8 C3 1.426(11) . ?
C25 C30 1.373(11) . ?
C25 C24 1.504(10) . ?
C25 C26 1.394(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C11 1.538(11) . ?
C29 C30 1.369(13) . ?
C29 C28 1.387(13) . ?
C7 C9 1.519(11) . ?
C7 C6 1.399(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C30 H30 0.9300 . ?
C11 C12 1.526(11) . ?
C11 C13 1.543(11) . ?
C21 C16 1.401(11) . ?
C21 C20 1.389(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.513(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.412(11) . ?
C17 C18 1.377(14) . ?
C6 H6 0.9300 . ?
C6 C5 1.363(13) . ?
C20 C19 1.395(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(15) . ?
C3 C4 1.374(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(12) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C19 H19 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.383(13) . ?
C27 H27 0.9300 . ?
C4 H4 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.413(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.390(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 Co2 42.93(12) . . ?
O2 Co1 O5 87.41(19) . . ?
O2 Co1 O9 90.22(19) . . ?
O2 Co1 N1 91.9(2) . . ?
O2 Co1 N2 173.1(2) . . ?
O1 Co1 Co2 42.12(14) . . ?
O1 Co1 O2 80.94(18) . . ?
O1 Co1 O5 93.9(2) . . ?
O1 Co1 O9 87.1(2) . . ?
O1 Co1 N1 172.84(19) . . ?
O1 Co1 N2 92.4(2) . . ?
O5 Co1 Co2 76.58(14) . . ?
O5 Co1 O9 177.24(19) . . ?
O9 Co1 Co2 102.59(15) . . ?
N1 Co1 Co2 131.47(16) . . ?
N1 Co1 O5 86.6(2) . . ?
N1 Co1 O9 92.1(2) . . ?
N1 Co1 N2 94.8(2) . . ?
N2 Co1 Co2 130.25(16) . . ?
N2 Co1 O5 91.5(2) . . ?
N2 Co1 O9 91.0(2) . . ?
O2 Co2 Co1 44.51(13) . . ?
O1 Co2 Co1 44.26(13) . . ?
O1 Co2 O2 84.39(18) . . ?
O1 Co2 O6 97.9(2) . . ?
O6 Co2 Co1 83.14(15) . . ?
O6 Co2 O2 94.5(2) . . ?
N3 Co2 Co1 134.2(2) . . ?
N3 Co2 O2 108.7(3) . . ?
N3 Co2 O1 113.4(3) . . ?
N3 Co2 O6 142.1(3) . . ?
O9 S1 C32 105.1(5) . . ?
O9 S1 C31 105.7(6) . . ?
C31 S1 C32 95.8(7) . . ?
Co2 O2 Co1 92.56(18) . . ?
C8 O2 Co1 119.7(4) . . ?
C8 O2 Co2 122.3(4) . . ?
Co2 O1 Co1 93.62(19) . . ?
C21 O1 Co1 119.3(4) . . ?
C21 O1 Co2 118.4(5) . . ?
C24 O5 Co1 126.6(4) . . ?
C24 O6 Co2 123.1(4) . . ?
S1 O9 Co1 117.3(3) . . ?
C22 O3 C20 117.7(8) . . ?
Co1 N1 H1 107.0 . . ?
C10 N1 Co1 114.7(5) . . ?
C10 N1 H1 107.0 . . ?
C10 N1 C9 109.7(5) . . ?
C9 N1 Co1 111.0(4) . . ?
C9 N1 H1 107.0 . . ?
C3 O4 C2 115.7(7) . . ?
Co1 N2 H2 107.5 . . ?
C14 N2 Co1 115.0(4) . . ?
C14 N2 H2 107.5 . . ?
C15 N2 Co1 109.5(4) . . ?
C15 N2 H2 107.5 . . ?
C15 N2 C14 109.7(6) . . ?
C33 N3 Co2 168.7(8) . . ?
N1 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
N1 C10 C11 115.3(6) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
O7 N4 C29 119.7(8) . . ?
O8 N4 O7 121.4(9) . . ?
O8 N4 C29 118.9(9) . . ?
O2 C8 C7 122.1(6) . . ?
O2 C8 C3 119.4(6) . . ?
C7 C8 C3 118.5(6) . . ?
C30 C25 C24 120.3(6) . . ?
C30 C25 C26 118.7(7) . . ?
C26 C25 C24 120.9(6) . . ?
N2 C14 H14A 108.4 . . ?
N2 C14 H14B 108.4 . . ?
N2 C14 C11 115.3(6) . . ?
H14A C14 H14B 107.5 . . ?
C11 C14 H14A 108.4 . . ?
C11 C14 H14B 108.4 . . ?
C30 C29 N4 119.2(9) . . ?
C30 C29 C28 123.2(9) . . ?
C28 C29 N4 117.6(9) . . ?
C8 C7 C9 120.3(6) . . ?
C8 C7 C6 119.5(7) . . ?
C6 C7 C9 120.1(7) . . ?
N1 C9 C7 113.1(6) . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C7 C9 H9A 109.0 . . ?
C7 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C25 C30 H30 120.1 . . ?
C29 C30 C25 119.7(8) . . ?
C29 C30 H30 120.1 . . ?
N3 C33 S2 178.8(10) . . ?
C10 C11 C14 112.1(6) . . ?
C10 C11 C13 105.8(6) . . ?
C14 C11 C13 105.3(7) . . ?
C12 C11 C10 111.9(7) . . ?
C12 C11 C14 111.0(7) . . ?
C12 C11 C13 110.5(7) . . ?
O1 C21 C16 121.1(7) . . ?
O1 C21 C20 119.9(7) . . ?
C20 C21 C16 119.0(7) . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
N2 C15 C16 112.0(6) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.3(9) . . ?
C21 C16 C15 119.8(6) . . ?
C21 C16 C17 119.2(8) . . ?
C17 C16 C15 120.9(8) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
O5 C24 O6 126.2(6) . . ?
O5 C24 C25 118.5(6) . . ?
O6 C24 C25 115.3(6) . . ?
O3 C20 C19 122.9(8) . . ?
C21 C20 O3 115.5(7) . . ?
C21 C20 C19 121.5(8) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
O4 C3 C8 113.7(7) . . ?
C4 C3 O4 125.6(8) . . ?
C4 C3 C8 120.6(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(8) . . ?
C27 C26 H26 119.9 . . ?
C29 C28 H28 121.8 . . ?
C27 C28 C29 116.4(8) . . ?
C27 C28 H28 121.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 H19 120.5 . . ?
C18 C19 C20 119.0(9) . . ?
C18 C19 H19 120.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(8) . . ?
C28 C27 H27 119.2 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
O4 C2 H2A 108.8 . . ?
O4 C2 H2B 108.8 . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 O4 114.0(9) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
O3 C22 C23 117.0(10) . . ?
O3 C22 H22A 108.0 . . ?
O3 C22 H22B 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C31 H31A 109.5 . . ?
S1 C31 H31B 109.5 . . ?
S1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_submission_original_sample_id 'compound 2'
_olex2_submission_special_instructions 'No special instructions were received'
