# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_ss02-nico_a_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2466976'
loop_
_audit_author_name
_audit_author_address
'Amrita Saha'
;jadavpur university
India
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 Co N3 O3 S'
_chemical_formula_sum            'C15 H20 Co N3 O3 S'
_chemical_formula_weight         381.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co S'
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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.1748(8)
_cell_length_b                   8.1368(4)
_cell_length_c                   18.3700(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.570(7)
_cell_angle_gamma                90
_cell_volume                     1592.41(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14719
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4430
_cell_measurement_theta_min      3.5420
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.761
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11787
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.761
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  13.00   0.50    2.40    --    3.20 -12.00 -87.00  156
  2  ω    -15.00  65.00   0.50    2.40    --   -4.45  12.00  84.00  160
  3  ω    -15.00  30.00   0.50    2.40    --   -4.45 -99.00-150.00   90
  4  ω    -10.00  31.00   0.50    2.40    --   -4.45  19.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_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                3135
_reflns_number_total             3715
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.052
_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)+(0.0496P)²+0.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0952
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C12(H12A,H12B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C4(H4), C7(H7)
2.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.54344(2) 0.45764(3) 0.43548(2) 0.01588(10) Uani 1 1 d . . . . .
S1 S 0.68242(5) 0.79577(7) 0.27027(3) 0.02455(14) Uani 1 1 d . . . . .
O3 O 0.47009(13) 0.35272(16) 0.50433(7) 0.0178(3) Uani 1 1 d . . . . .
O1 O 0.70359(14) 0.42720(18) 0.50558(8) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.92343(15) 0.4556(2) 0.60388(9) 0.0312(4) Uani 1 1 d . . . . .
N2 N 0.37267(17) 0.4783(2) 0.36501(10) 0.0196(4) Uani 1 1 d . . . . .
H2A H 0.315746 0.466451 0.391120 0.024 Uiso 1 1 calc R U . . .
H2B H 0.362259 0.579613 0.343058 0.024 Uiso 1 1 calc R U . . .
N1 N 0.55257(17) 0.2610(2) 0.38312(9) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.60829(16) 0.5825(2) 0.36808(9) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.7936(2) 0.3459(3) 0.48973(12) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.3518(2) 0.3497(3) 0.30500(12) 0.0264(5) Uani 1 1 d . . . . .
H13A H 0.378575 0.390482 0.261573 0.032 Uiso 1 1 calc R U . . .
H13B H 0.261591 0.321023 0.285894 0.032 Uiso 1 1 calc R U . . .
C15 C 0.63832(19) 0.6720(3) 0.32747(11) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.6544(2) 0.1894(3) 0.38151(12) 0.0249(5) Uani 1 1 d . . . . .
H11 H 0.647440 0.099094 0.347685 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7782(2) 0.2371(3) 0.42766(13) 0.0259(5) Uani 1 1 d . . . . .
C12 C 0.4282(2) 0.2002(3) 0.34022(13) 0.0267(5) Uani 1 1 d . . . . .
H12A H 0.388795 0.142703 0.374599 0.032 Uiso 1 1 calc R U . . .
H12B H 0.434344 0.122697 0.299952 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5224(3) 0.2043(3) 0.54098(14) 0.0340(6) Uani 1 1 d . . . . .
H14A H 0.527091 0.123348 0.502432 0.051 Uiso 1 1 calc R U . . .
H14B H 0.469286 0.161437 0.570435 0.051 Uiso 1 1 calc R U . . .
H14C H 0.606870 0.225644 0.575353 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9171(2) 0.3620(3) 0.54140(13) 0.0279(5) Uani 1 1 d . . . . .
C9 C 0.8849(2) 0.1639(3) 0.41324(14) 0.0322(5) Uani 1 1 d . . . . .
H9 H 0.873369 0.093103 0.370534 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0183(2) 0.2897(3) 0.52582(15) 0.0342(5) Uani 1 1 d . . . . .
H4 H 1.099992 0.304766 0.560433 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0034(2) 0.1942(3) 0.46002(15) 0.0360(6) Uani 1 1 d . . . . .
C6 C 1.1211(3) 0.1275(4) 0.44464(17) 0.0439(7) Uani 1 1 d . . . . .
H6A H 1.191258 0.204426 0.466739 0.053 Uiso 1 1 calc R U . . .
H6B H 1.143170 0.020960 0.471387 0.053 Uiso 1 1 calc R U . . .
C3 C 1.0440(2) 0.4649(4) 0.65994(16) 0.0412(6) Uani 1 1 d . . . . .
H3A H 1.104781 0.511392 0.636740 0.062 Uiso 1 1 calc R U . . .
H3B H 1.071080 0.354462 0.679291 0.062 Uiso 1 1 calc R U . . .
H3C H 1.038858 0.535204 0.702200 0.062 Uiso 1 1 calc R U . . .
C8 C 1.1299(3) -0.0339(4) 0.3319(2) 0.0552(8) Uani 1 1 d . . . . .
H8A H 1.155330 -0.129327 0.362504 0.066 Uiso 1 1 calc R U . . .
H8B H 1.119614 -0.038180 0.278717 0.066 Uiso 1 1 calc R U . . .
C7 C 1.1089(3) 0.1032(4) 0.36310(19) 0.0548(9) Uani 1 1 d . . . . .
H7 H 1.083616 0.195473 0.330360 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.9027(5) 3_666 ?
Co1 O3 1.9306(13) 3_666 ?
Co1 O3 1.9043(13) . ?
Co1 O1 1.8791(15) . ?
Co1 N2 1.9631(18) . ?
Co1 N1 1.8857(17) . ?
Co1 N3 1.9058(17) . ?
S1 C15 1.635(2) . ?
O3 C14 1.420(3) . ?
O1 C1 1.308(3) . ?
O2 C2 1.361(3) . ?
O2 C3 1.430(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C13 1.486(3) . ?
N1 C11 1.286(3) . ?
N1 C12 1.461(3) . ?
N3 C15 1.162(3) . ?
C1 C10 1.412(3) . ?
C1 C2 1.426(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.515(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.441(3) . ?
C10 C9 1.428(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 C4 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C5 1.366(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(4) . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.476(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C8 C7 1.307(5) . ?
C7 H7 0.9500 . ?

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
O3 Co1 Co1 41.15(4) . 3_666 ?
O3 Co1 Co1 40.47(4) 3_666 3_666 ?
O3 Co1 O3 81.62(6) . 3_666 ?
O3 Co1 N2 94.63(7) 3_666 . ?
O3 Co1 N2 87.06(7) . . ?
O3 Co1 N3 174.17(7) . . ?
O1 Co1 Co1 87.47(4) . 3_666 ?
O1 Co1 O3 89.86(6) . . ?
O1 Co1 O3 86.33(6) . 3_666 ?
O1 Co1 N2 176.60(7) . . ?
O1 Co1 N1 92.91(7) . . ?
O1 Co1 N3 92.59(7) . . ?
N2 Co1 Co1 91.15(5) . 3_666 ?
N1 Co1 Co1 134.51(6) . 3_666 ?
N1 Co1 O3 93.36(7) . . ?
N1 Co1 O3 174.92(7) . 3_666 ?
N1 Co1 N2 85.85(7) . . ?
N1 Co1 N3 91.79(7) . . ?
N3 Co1 Co1 133.67(6) . 3_666 ?
N3 Co1 O3 93.26(7) . 3_666 ?
N3 Co1 N2 90.61(7) . . ?
Co1 O3 Co1 98.38(6) . 3_666 ?
C14 O3 Co1 119.88(13) . . ?
C14 O3 Co1 120.04(13) . 3_666 ?
C1 O1 Co1 123.46(13) . . ?
C2 O2 C3 115.74(19) . . ?
Co1 N2 H2A 109.8 . . ?
Co1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C13 N2 Co1 109.44(13) . . ?
C13 N2 H2A 109.8 . . ?
C13 N2 H2B 109.8 . . ?
C11 N1 Co1 125.49(16) . . ?
C11 N1 C12 122.54(18) . . ?
C12 N1 Co1 111.91(13) . . ?
C15 N3 Co1 172.38(18) . . ?
O1 C1 C10 125.6(2) . . ?
O1 C1 C2 117.42(19) . . ?
C10 C1 C2 116.9(2) . . ?
N2 C13 H13A 110.1 . . ?
N2 C13 H13B 110.1 . . ?
N2 C13 C12 107.84(17) . . ?
H13A C13 H13B 108.5 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
N3 C15 S1 179.0(2) . . ?
N1 C11 H11 117.9 . . ?
N1 C11 C10 124.3(2) . . ?
C10 C11 H11 117.9 . . ?
C1 C10 C11 120.34(19) . . ?
C1 C10 C9 120.4(2) . . ?
C9 C10 C11 119.1(2) . . ?
N1 C12 C13 106.29(18) . . ?
N1 C12 H12A 110.5 . . ?
N1 C12 H12B 110.5 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C2 C1 113.93(19) . . ?
O2 C2 C4 125.2(2) . . ?
C4 C2 C1 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C5 C9 C10 120.9(2) . . ?
C5 C9 H9 119.6 . . ?
C2 C4 H4 119.2 . . ?
C2 C4 C5 121.6(2) . . ?
C5 C4 H4 119.2 . . ?
C9 C5 C4 118.8(2) . . ?
C9 C5 C6 123.0(2) . . ?
C4 C5 C6 118.1(2) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.5(2) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H8A C8 H8B 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
C6 C7 H7 117.1 . . ?
C8 C7 C6 125.8(3) . . ?
C8 C7 H7 117.1 . . ?

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
Co1 Co1 O1 C1 162.65(16) 3_666 . . . ?
Co1 Co1 N1 C11 -113.93(17) 3_666 . . . ?
Co1 Co1 N1 C12 68.84(16) 3_666 . . . ?
Co1 O1 C1 C10 -16.5(3) . . . . ?
Co1 O1 C1 C2 166.69(16) . . . . ?
Co1 N2 C13 C12 31.8(2) . . . . ?
Co1 N1 C11 C10 8.4(3) . . . . ?
Co1 N1 C12 C13 40.3(2) . . . . ?
O3 Co1 O1 C1 121.56(17) . . . . ?
O3 Co1 O1 C1 -156.83(17) 3_666 . . . ?
O3 Co1 N1 C11 -114.66(18) . . . . ?
O3 Co1 N1 C12 68.12(14) . . . . ?
O1 Co1 N1 C11 -24.62(18) . . . . ?
O1 Co1 N1 C12 158.15(14) . . . . ?
O1 C1 C10 C11 -8.8(4) . . . . ?
O1 C1 C10 C9 175.7(2) . . . . ?
O1 C1 C2 O2 3.3(3) . . . . ?
O1 C1 C2 C4 -175.4(2) . . . . ?
O2 C2 C4 C5 179.7(2) . . . . ?
N2 Co1 N1 C11 158.54(18) . . . . ?
N2 Co1 N1 C12 -18.68(14) . . . . ?
N2 C13 C12 N1 -46.0(2) . . . . ?
N1 Co1 O1 C1 28.20(17) . . . . ?
N1 C11 C10 C1 13.3(3) . . . . ?
N1 C11 C10 C9 -171.2(2) . . . . ?
N3 Co1 O1 C1 -63.73(17) . . . . ?
N3 Co1 N1 C11 68.06(18) . . . . ?
N3 Co1 N1 C12 -109.16(14) . . . . ?
C1 C10 C9 C5 1.6(4) . . . . ?
C1 C2 C4 C5 -1.8(4) . . . . ?
C11 N1 C12 C13 -137.0(2) . . . . ?
C11 C10 C9 C5 -173.9(2) . . . . ?
C10 C1 C2 O2 -173.8(2) . . . . ?
C10 C1 C2 C4 7.6(3) . . . . ?
C10 C9 C5 C4 4.4(4) . . . . ?
C10 C9 C5 C6 -176.2(2) . . . . ?
C12 N1 C11 C10 -174.7(2) . . . . ?
C2 C1 C10 C11 168.0(2) . . . . ?
C2 C1 C10 C9 -7.5(3) . . . . ?
C2 C4 C5 C9 -4.4(4) . . . . ?
C2 C4 C5 C6 176.3(2) . . . . ?
C9 C5 C6 C7 29.5(4) . . . . ?
C4 C5 C6 C7 -151.2(3) . . . . ?
C5 C6 C7 C8 -124.7(3) . . . . ?
C3 O2 C2 C1 175.5(2) . . . . ?
C3 O2 C2 C4 -5.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.869
####################################################################### 
# 
# 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_ss-02a_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2466985'
loop_
_audit_author_name
_audit_author_address
'Amrita Saha'
;jadavpur university
India
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 Co N3 O5 S'
_chemical_formula_sum            'C25 H28 Co N3 O5 S'
_chemical_formula_weight         541.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C H N O S Co'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.0785(5)
_cell_length_b                   14.3615(5)
_cell_length_c                   14.9258(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.188(4)
_cell_angle_gamma                90
_cell_volume                     2520.83(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8291
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5760
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20672
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  10.00   0.50   22.16    --    3.35 -51.00 -58.00  140
  2  ω     -2.00  51.00   0.50   22.16    --   -4.60  51.00  87.00  106
  3  ω      3.00  48.00   0.50   22.16    --    3.35  57.00-150.00   90
  4  ω    -13.00  28.00   0.50   22.16    --    3.35 -99.00-120.00   82
  5  ω    -28.00  17.00   0.50   22.16    --   -4.60  77.00 120.00   90
  6  ω    -22.00   4.00   0.50   22.16    --   -4.60  77.00  30.00   52
  7  ω    -25.00  20.00   0.50   22.16    --   -4.60  77.00  90.00   90
  8  ω    -28.00  -2.00   0.50   22.16    --   -4.60  77.00-150.00   52
  9  ω    -15.00  17.00   0.50   22.16    --   -4.60 -99.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_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                3913
_reflns_number_total             6057
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.857
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.1041
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+38.2060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Co1-H35A \\sim Co1-H35B
 with sigma of 0.02
3.a Free rotating group:
 O35(H35A,H35B)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C26(H26A,H26B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C11(H11), C22(H22), C6(H6), C20(H20), C8(H8), C27(H27), C33(H33)
3.d X=CH2 refined with riding coordinates:
 C34(H34A,H34B), C28(H28A,H28B)
3.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.64551(8) 0.55737(7) 0.62022(6) 0.0239(2) Uani 1 1 d D . . . .
S2 S 0.7787(2) 0.44682(14) 0.91791(13) 0.0426(6) Uani 1 1 d . . . . .
O1 O 0.6229(4) 0.4314(3) 0.5851(3) 0.0239(10) Uani 1 1 d . . . . .
O2 O 0.5587(4) 0.2595(3) 0.5721(3) 0.0278(11) Uani 1 1 d . . . . .
O5 O 0.6066(4) 0.5929(3) 0.4907(3) 0.0251(10) Uani 1 1 d G . . . .
H35A H 0.613248 0.540002 0.463989 0.038 Uiso 1 1 d DG U . . .
H35B H 0.533658 0.601601 0.481729 0.038 Uiso 1 1 d DG U . . .
O3 O 0.4889(4) 0.5603(3) 0.6222(3) 0.0222(9) Uani 1 1 d . . . . .
O4 O 0.2749(4) 0.5360(4) 0.6052(3) 0.0301(11) Uani 1 1 d . . . . .
N2 N 0.6710(4) 0.6835(4) 0.6551(4) 0.0242(13) Uani 1 1 d . . . . .
N1 N 0.8001(4) 0.5565(4) 0.6144(3) 0.0209(11) Uani 1 1 d . . . . .
N3 N 0.6880(5) 0.5206(4) 0.7445(4) 0.0284(13) Uani 1 1 d . . . . .
C11 C 0.8606(5) 0.4843(5) 0.6141(4) 0.0230(14) Uani 1 1 d . . . . .
H16 H 0.939598 0.494001 0.619164 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8219(5) 0.3891(5) 0.6068(5) 0.0214(14) Uani 1 1 d . . . . .
C8 C 0.7037(5) 0.3702(5) 0.5935(4) 0.0195(13) Uani 1 1 d . . . . .
C16 C 0.4340(5) 0.6350(5) 0.6334(4) 0.0215(14) Uani 1 1 d . . . . .
C12 C 0.8462(6) 0.6497(5) 0.6130(5) 0.0311(17) Uani 1 1 d . . . . .
H14A H 0.827259 0.675242 0.549693 0.037 Uiso 1 1 calc R U . . .
H14B H 0.930002 0.648764 0.635056 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5968(5) 0.7428(5) 0.6669(5) 0.0231(14) Uani 1 1 d . . . . .
H11 H 0.622798 0.803860 0.684992 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9028(5) 0.3176(5) 0.6092(5) 0.0247(14) Uani 1 1 d . . . . .
H22 H 0.981069 0.333102 0.618550 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4770(6) 0.7246(5) 0.6551(5) 0.0257(15) Uani 1 1 d . . . . .
C7 C 0.5189(6) 0.1653(5) 0.5607(5) 0.0311(16) Uani 1 1 d . . . . .
H24A H 0.538173 0.138407 0.505917 0.047 Uiso 1 1 calc R U . . .
H24B H 0.436167 0.164323 0.553528 0.047 Uiso 1 1 calc R U . . .
H24C H 0.554964 0.128761 0.615011 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7274(6) 0.4891(5) 0.8153(5) 0.0289(16) Uani 1 1 d . . . . .
C17 C 0.3125(5) 0.6255(5) 0.6264(5) 0.0252(15) Uani 1 1 d . . . . .
C21 C 0.4061(6) 0.8011(5) 0.6652(5) 0.0287(16) Uani 1 1 d . . . . .
H6 H 0.438980 0.861067 0.678228 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6737(6) 0.2734(5) 0.5838(5) 0.0251(15) Uani 1 1 d . . . . .
C5 C 0.7528(6) 0.2037(5) 0.5845(5) 0.0285(16) Uani 1 1 d . . . . .
H20 H 0.728454 0.140769 0.575713 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7924(6) 0.7088(5) 0.6766(5) 0.0295(16) Uani 1 1 d . . . . .
H13A H 0.827854 0.695120 0.741836 0.035 Uiso 1 1 calc R U . . .
H13B H 0.801874 0.775900 0.665182 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8698(6) 0.2253(5) 0.5982(5) 0.0257(15) Uani 1 1 d . . . . .
C3 C 0.9555(6) 0.1472(5) 0.6019(5) 0.0303(16) Uani 1 1 d . . . . .
H26A H 0.985454 0.129499 0.667030 0.036 Uiso 1 1 calc R U . . .
H26B H 0.915602 0.092268 0.569615 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2448(5) 0.6991(5) 0.6368(5) 0.0267(15) Uani 1 1 d . . . . .
H8 H 0.165728 0.689193 0.630910 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1607(6) 0.5159(6) 0.6113(5) 0.0354(18) Uani 1 1 d . . . . .
H30A H 0.107619 0.552864 0.565505 0.053 Uiso 1 1 calc R U . . .
H30B H 0.151336 0.531586 0.673027 0.053 Uiso 1 1 calc R U . . .
H30C H 0.145152 0.449519 0.599519 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2902(7) 0.7901(6) 0.6563(5) 0.0334(17) Uani 1 1 d . . . . .
C2 C 1.0526(7) 0.1703(6) 0.5605(6) 0.0361(18) Uani 1 1 d . . . . .
H27 H 1.035214 0.183623 0.496511 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2134(7) 0.8705(6) 0.6657(6) 0.0381(19) Uani 1 1 d . . . . .
H32A H 0.260251 0.927302 0.681428 0.046 Uiso 1 1 calc R U . . .
H32B H 0.160112 0.881320 0.605575 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0367(7) 0.8704(7) 0.7265(7) 0.050(2) Uani 1 1 d . . . . .
H34A H -0.006604 0.892788 0.669233 0.060 Uiso 1 1 calc R U . . .
H34B H 0.000855 0.858962 0.775773 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1461(7) 0.8554(6) 0.7374(6) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.186168 0.833085 0.795685 0.049 Uiso 1 1 calc R U . . .
C1 C 1.1597(7) 0.1743(7) 0.6033(6) 0.049(2) Uani 1 1 d . . . . .
H28A H 1.181625 0.161612 0.667344 0.059 Uiso 1 1 calc R U . . .
H28B H 1.215729 0.189895 0.570245 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.886(5) . ?
Co1 O5 1.951(5) . ?
Co1 O3 1.899(5) . ?
Co1 N2 1.890(6) . ?
Co1 N1 1.888(6) . ?
Co1 N3 1.883(6) . ?
S2 C25 1.633(8) . ?
O1 C8 1.298(8) . ?
O2 C7 1.433(9) . ?
O2 C6 1.374(8) . ?
O5 H35A 0.8699 . ?
O5 H35B 0.8699 . ?
O3 C16 1.292(8) . ?
O4 C17 1.376(9) . ?
O4 C18 1.432(8) . ?
N2 C14 1.277(9) . ?
N2 C13 1.473(8) . ?
N1 C11 1.270(9) . ?
N1 C12 1.452(9) . ?
N3 C25 1.148(9) . ?
C11 H16 0.9500 . ?
C11 C9 1.440(10) . ?
C9 C8 1.422(8) . ?
C9 C10 1.413(9) . ?
C8 C6 1.436(9) . ?
C16 C15 1.398(10) . ?
C16 C17 1.454(9) . ?
C12 H14A 0.9900 . ?
C12 H14B 0.9900 . ?
C12 C13 1.525(11) . ?
C14 H11 0.9500 . ?
C14 C15 1.442(9) . ?
C10 H22 0.9500 . ?
C10 C4 1.383(10) . ?
C15 C21 1.421(10) . ?
C7 H24A 0.9800 . ?
C7 H24B 0.9800 . ?
C7 H24C 0.9800 . ?
C17 C19 1.366(10) . ?
C21 H6 0.9500 . ?
C21 C20 1.385(11) . ?
C6 C5 1.383(10) . ?
C5 H20 0.9500 . ?
C5 C4 1.416(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C4 C3 1.518(10) . ?
C3 H26A 0.9900 . ?
C3 H26B 0.9900 . ?
C3 C2 1.483(11) . ?
C19 H8 0.9500 . ?
C19 C20 1.422(11) . ?
C18 H30A 0.9800 . ?
C18 H30B 0.9800 . ?
C18 H30C 0.9800 . ?
C20 C22 1.507(11) . ?
C2 H27 0.9500 . ?
C2 C1 1.307(11) . ?
C22 H32A 0.9900 . ?
C22 H32B 0.9900 . ?
C22 C23 1.500(12) . ?
C24 H34A 0.9500 . ?
C24 H34B 0.9500 . ?
C24 C23 1.312(12) . ?
C23 H33 0.9500 . ?
C1 H28A 0.9500 . ?
C1 H28B 0.9500 . ?

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 O5 89.3(2) . . ?
O1 Co1 O3 86.8(2) . . ?
O1 Co1 N2 178.9(2) . . ?
O1 Co1 N1 93.6(2) . . ?
O3 Co1 O5 89.69(19) . . ?
N2 Co1 O5 90.5(2) . . ?
N2 Co1 O3 94.3(2) . . ?
N1 Co1 O5 88.5(2) . . ?
N1 Co1 O3 178.1(2) . . ?
N1 Co1 N2 85.3(2) . . ?
N3 Co1 O1 89.7(2) . . ?
N3 Co1 O5 177.8(3) . . ?
N3 Co1 O3 92.2(2) . . ?
N3 Co1 N2 90.4(3) . . ?
N3 Co1 N1 89.6(2) . . ?
C8 O1 Co1 124.4(4) . . ?
C6 O2 C7 117.1(6) . . ?
Co1 O5 H35A 101.5 . . ?
Co1 O5 H35B 101.3 . . ?
H35A O5 H35B 104.5 . . ?
C16 O3 Co1 124.2(4) . . ?
C17 O4 C18 116.5(6) . . ?
C14 N2 Co1 127.0(5) . . ?
C14 N2 C13 120.0(6) . . ?
C13 N2 Co1 112.8(5) . . ?
C11 N1 Co1 125.6(5) . . ?
C11 N1 C12 122.0(6) . . ?
C12 N1 Co1 112.4(5) . . ?
C25 N3 Co1 168.3(7) . . ?
N1 C11 H16 116.6 . . ?
N1 C11 C9 126.7(6) . . ?
C9 C11 H16 116.6 . . ?
C8 C9 C11 119.3(6) . . ?
C10 C9 C11 118.5(6) . . ?
C10 C9 C8 122.1(6) . . ?
O1 C8 C9 126.4(6) . . ?
O1 C8 C6 118.6(6) . . ?
C9 C8 C6 114.9(6) . . ?
O3 C16 C15 128.4(6) . . ?
O3 C16 C17 116.9(6) . . ?
C15 C16 C17 114.7(6) . . ?
N1 C12 H14A 110.4 . . ?
N1 C12 H14B 110.4 . . ?
N1 C12 C13 106.5(6) . . ?
H14A C12 H14B 108.6 . . ?
C13 C12 H14A 110.4 . . ?
C13 C12 H14B 110.4 . . ?
N2 C14 H11 117.3 . . ?
N2 C14 C15 125.4(6) . . ?
C15 C14 H11 117.3 . . ?
C9 C10 H22 119.5 . . ?
C4 C10 C9 121.0(6) . . ?
C4 C10 H22 119.5 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 C21 122.4(6) . . ?
C21 C15 C14 117.4(6) . . ?
O2 C7 H24A 109.5 . . ?
O2 C7 H24B 109.5 . . ?
O2 C7 H24C 109.5 . . ?
H24A C7 H24B 109.5 . . ?
H24A C7 H24C 109.5 . . ?
H24B C7 H24C 109.5 . . ?
N3 C25 S2 177.2(7) . . ?
O4 C17 C16 112.2(6) . . ?
C19 C17 O4 125.0(6) . . ?
C19 C17 C16 122.7(7) . . ?
C15 C21 H6 119.3 . . ?
C20 C21 C15 121.5(7) . . ?
C20 C21 H6 119.3 . . ?
O2 C6 C8 112.2(6) . . ?
O2 C6 C5 124.9(6) . . ?
C5 C6 C8 122.9(6) . . ?
C6 C5 H20 119.7 . . ?
C6 C5 C4 120.5(7) . . ?
C4 C5 H20 119.7 . . ?
N2 C13 C12 105.8(6) . . ?
N2 C13 H13A 110.6 . . ?
N2 C13 H13B 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C10 C4 C5 118.6(7) . . ?
C10 C4 C3 121.9(6) . . ?
C5 C4 C3 119.5(6) . . ?
C4 C3 H26A 108.6 . . ?
C4 C3 H26B 108.6 . . ?
H26A C3 H26B 107.6 . . ?
C2 C3 C4 114.6(6) . . ?
C2 C3 H26A 108.6 . . ?
C2 C3 H26B 108.6 . . ?
C17 C19 H8 119.3 . . ?
C17 C19 C20 121.4(6) . . ?
C20 C19 H8 119.3 . . ?
O4 C18 H30A 109.5 . . ?
O4 C18 H30B 109.5 . . ?
O4 C18 H30C 109.5 . . ?
H30A C18 H30B 109.5 . . ?
H30A C18 H30C 109.5 . . ?
H30B C18 H30C 109.5 . . ?
C21 C20 C19 117.3(7) . . ?
C21 C20 C22 122.3(7) . . ?
C19 C20 C22 120.4(7) . . ?
C3 C2 H27 116.7 . . ?
C1 C2 C3 126.6(8) . . ?
C1 C2 H27 116.7 . . ?
C20 C22 H32A 108.8 . . ?
C20 C22 H32B 108.8 . . ?
H32A C22 H32B 107.7 . . ?
C23 C22 C20 113.6(7) . . ?
C23 C22 H32A 108.8 . . ?
C23 C22 H32B 108.8 . . ?
H34A C24 H34B 120.0 . . ?
C23 C24 H34A 120.0 . . ?
C23 C24 H34B 120.0 . . ?
C22 C23 H33 117.2 . . ?
C24 C23 C22 125.6(9) . . ?
C24 C23 H33 117.2 . . ?
C2 C1 H28A 120.0 . . ?
C2 C1 H28B 120.0 . . ?
H28A C1 H28B 120.0 . . ?

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
Co1 O1 C8 C9 -17.5(9) . . . . ?
Co1 O1 C8 C6 166.2(5) . . . . ?
Co1 O3 C16 C15 -7.1(9) . . . . ?
Co1 O3 C16 C17 175.6(4) . . . . ?
Co1 N2 C14 C15 -0.4(10) . . . . ?
Co1 N2 C13 C12 33.0(7) . . . . ?
Co1 N1 C11 C9 8.1(10) . . . . ?
Co1 N1 C12 C13 37.1(6) . . . . ?
O1 Co1 O3 C16 -172.3(5) . . . . ?
O1 Co1 N1 C11 -17.5(6) . . . . ?
O1 Co1 N1 C12 164.2(4) . . . . ?
O1 Co1 N3 C25 56(3) . . . . ?
O1 C8 C6 O2 -4.0(9) . . . . ?
O1 C8 C6 C5 174.8(6) . . . . ?
O2 C6 C5 C4 -179.2(6) . . . . ?
O5 Co1 O1 C8 110.3(5) . . . . ?
O5 Co1 O3 C16 -83.0(5) . . . . ?
O5 Co1 N2 C14 85.6(6) . . . . ?
O5 Co1 N2 C13 -99.4(5) . . . . ?
O5 Co1 N1 C11 -106.8(6) . . . . ?
O5 Co1 N1 C12 75.0(4) . . . . ?
O3 Co1 O1 C8 -160.0(5) . . . . ?
O3 Co1 N2 C14 -4.1(6) . . . . ?
O3 Co1 N2 C13 170.9(5) . . . . ?
O3 Co1 N3 C25 143(3) . . . . ?
O3 C16 C15 C14 0.7(11) . . . . ?
O3 C16 C15 C21 179.8(6) . . . . ?
O3 C16 C17 O4 -2.1(8) . . . . ?
O3 C16 C17 C19 180.0(6) . . . . ?
O4 C17 C19 C20 -178.3(7) . . . . ?
N2 Co1 O3 C16 7.5(5) . . . . ?
N2 Co1 N1 C11 162.6(6) . . . . ?
N2 Co1 N1 C12 -15.7(4) . . . . ?
N2 Co1 N3 C25 -123(3) . . . . ?
N2 C14 C15 C16 3.4(11) . . . . ?
N2 C14 C15 C21 -175.7(7) . . . . ?
N1 Co1 O1 C8 21.8(5) . . . . ?
N1 Co1 N2 C14 174.0(6) . . . . ?
N1 Co1 N2 C13 -11.0(5) . . . . ?
N1 Co1 N3 C25 -38(3) . . . . ?
N1 C11 C9 C8 3.8(11) . . . . ?
N1 C11 C9 C10 -179.0(6) . . . . ?
N1 C12 C13 N2 -43.6(7) . . . . ?
N3 Co1 O1 C8 -67.8(5) . . . . ?
N3 Co1 O3 C16 98.1(5) . . . . ?
N3 Co1 N2 C14 -96.4(6) . . . . ?
N3 Co1 N2 C13 78.6(5) . . . . ?
N3 Co1 N1 C11 72.1(6) . . . . ?
N3 Co1 N1 C12 -106.1(5) . . . . ?
C11 N1 C12 C13 -141.2(6) . . . . ?
C11 C9 C8 O1 1.4(10) . . . . ?
C11 C9 C8 C6 177.8(6) . . . . ?
C11 C9 C10 C4 -176.9(6) . . . . ?
C9 C8 C6 O2 179.3(6) . . . . ?
C9 C8 C6 C5 -1.8(10) . . . . ?
C9 C10 C4 C5 -0.1(10) . . . . ?
C9 C10 C4 C3 -179.1(6) . . . . ?
C8 C9 C10 C4 0.3(10) . . . . ?
C8 C6 C5 C4 2.1(11) . . . . ?
C16 C15 C21 C20 1.8(11) . . . . ?
C16 C17 C19 C20 -0.7(11) . . . . ?
C12 N1 C11 C9 -173.8(6) . . . . ?
C14 N2 C13 C12 -151.6(6) . . . . ?
C14 C15 C21 C20 -179.1(7) . . . . ?
C10 C9 C8 O1 -175.7(6) . . . . ?
C10 C9 C8 C6 0.6(9) . . . . ?
C10 C4 C3 C2 -36.7(10) . . . . ?
C15 C16 C17 O4 -179.8(6) . . . . ?
C15 C16 C17 C19 2.3(10) . . . . ?
C15 C21 C20 C19 0.1(11) . . . . ?
C15 C21 C20 C22 -179.3(7) . . . . ?
C7 O2 C6 C8 179.4(6) . . . . ?
C7 O2 C6 C5 0.6(10) . . . . ?
C17 C16 C15 C14 178.1(6) . . . . ?
C17 C16 C15 C21 -2.8(10) . . . . ?
C17 C19 C20 C21 -0.6(11) . . . . ?
C17 C19 C20 C22 178.8(7) . . . . ?
C21 C20 C22 C23 -124.2(8) . . . . ?
C6 C5 C4 C10 -1.1(10) . . . . ?
C6 C5 C4 C3 177.9(7) . . . . ?
C5 C4 C3 C2 144.3(7) . . . . ?
C13 N2 C14 C15 -175.1(6) . . . . ?
C4 C3 C2 C1 116.7(10) . . . . ?
C19 C20 C22 C23 56.5(10) . . . . ?
C18 O4 C17 C16 170.3(6) . . . . ?
C18 O4 C17 C19 -11.9(10) . . . . ?
C20 C22 C23 C24 -132.7(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.225
_oxdiff_exptl_absorpt_empirical_full_min 0.494
