# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_sql-1-Fe-NCS-2MB
_database_code_depnum_ccdc_archive 'CCDC 2543884'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2026-04-06 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            sql-1-Fe-NCS?2MB
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Fe N6 S2, 2(C7 H8)'
_chemical_formula_sum            'C36 H32 Fe N6 S2'
_chemical_formula_weight         668.64
_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'
Fe Fe 0.3463 0.8444 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.3414(11)
_cell_length_b                   11.5792(6)
_cell_length_c                   12.9982(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.3030(10)
_cell_angle_gamma                90
_cell_volume                     3169.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0483 before and 0.0433 after correction.
The Ratio of minimum to maximum transmission is 0.9306.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18356
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.078
_diffrn_reflns_theta_min         2.655
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2620
_reflns_number_total             3123
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.088
_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)+(0.1143P)²+52.4096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00N-C2
 2.38 with sigma of 0.02
 C2-C00O
 2.75 with sigma of 0.02
 C00M-C2
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O)
\\sim Ueq, Uanis(C00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00O(H00O), C00N(H00N), C00L(H00L), C00J(H00J),
 C00K(H00K)
4.b Fitted hexagon refined as free rotating group:
 C00O(C00M,C00N,C00L,C00J,C00K)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Fe01 Fe 0.500000 0.77973(8) 0.250000 0.0113(3) Uani 1 2 d S T P . .
S002 S 0.37875(8) 0.82970(19) 0.52775(14) 0.0467(5) Uani 1 1 d . . . . .
N003 N 0.500000 -0.0260(5) 0.250000 0.0137(11) Uani 1 2 d S T P . .
N004 N 0.46128(19) 0.7757(4) 0.3890(3) 0.0159(8) Uani 1 1 d . . . . .
N005 N 0.500000 0.5875(5) 0.250000 0.0206(13) Uani 1 2 d S T P . .
N006 N 0.40283(18) 0.7750(4) 0.1577(3) 0.0148(8) Uani 1 1 d . . . . .
C007 C 0.500000 0.2175(6) 0.250000 0.0210(15) Uani 1 2 d S T P . .
C008 C 0.500000 0.3448(6) 0.250000 0.0226(16) Uani 1 2 d S T P . .
C009 C 0.4678(3) 0.0353(4) 0.3124(4) 0.0212(11) Uani 1 1 d . . . . .
H009 H 0.444226 -0.005737 0.356554 0.025 Uiso 1 1 calc R U . . .
C00A C 0.4673(3) 0.1549(5) 0.3158(4) 0.0237(11) Uani 1 1 d . . . . .
H00A H 0.444688 0.193872 0.362711 0.028 Uiso 1 1 calc R U . . .
C00B C 0.2819(2) 0.7556(4) 0.0331(4) 0.0158(10) Uani 1 1 d . . . . .
C00C C 0.4267(2) 0.7978(4) 0.4463(4) 0.0198(11) Uani 1 1 d . . . . .
C00D C 0.2987(2) 0.6922(5) 0.1238(4) 0.0223(11) Uani 1 1 d . . . . .
H00D H 0.269047 0.639958 0.145462 0.027 Uiso 1 1 calc R U . . .
C00E C 0.3584(2) 0.7044(5) 0.1831(4) 0.0209(11) Uani 1 1 d . . . . .
H00E H 0.368219 0.660153 0.245118 0.025 Uiso 1 1 calc R U . . .
C00F C 0.3284(2) 0.8301(5) 0.0068(4) 0.0224(11) Uani 1 1 d . . . . .
H00F H 0.319706 0.875778 -0.054609 0.027 Uiso 1 1 calc R U . . .
C00G C 0.3867(2) 0.8372(5) 0.0699(4) 0.0223(11) Uani 1 1 d . . . . .
H00G H 0.417317 0.888915 0.050256 0.027 Uiso 1 1 calc R U . . .
C00H C 0.4883(3) 0.4072(5) 0.1578(4) 0.0281(13) Uani 1 1 d . . . . .
H00H H 0.480225 0.368151 0.092722 0.034 Uiso 1 1 calc R U . . .
C00I C 0.4886(3) 0.5269(5) 0.1612(4) 0.0282(13) Uani 1 1 d . . . . .
H00I H 0.480274 0.568032 0.097269 0.034 Uiso 1 1 calc R U . . .
C00O C 0.2350(3) 1.0258(6) 0.1282(4) 0.092(4) Uani 1 1 d DG U . . .
H00O H 0.236118 1.075436 0.070310 0.111 Uiso 1 1 calc R U . . .
C00M C 0.1794(3) 0.9677(6) 0.1385(5) 0.080(3) Uani 1 1 d DG U . . .
C00N C 0.1778(2) 0.8951(6) 0.2232(6) 0.093(4) Uani 1 1 d DG U . . .
H00N H 0.139736 0.855420 0.230266 0.111 Uiso 1 1 calc R U . . .
C00L C 0.2318(3) 0.8806(5) 0.2976(5) 0.076(3) Uani 1 1 d G U . . .
H00L H 0.230710 0.830921 0.355429 0.091 Uiso 1 1 calc R U . . .
C00J C 0.2875(2) 0.9386(5) 0.2872(4) 0.0507(19) Uani 1 1 d G . . . .
H00J H 0.324389 0.928679 0.338034 0.061 Uiso 1 1 calc R U . . .
C00K C 0.2891(3) 1.0112(5) 0.2025(4) 0.070(3) Uani 1 1 d G . . . .
H00K H 0.327094 1.050936 0.195476 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1202(6) 0.9807(15) 0.0541(11) 0.147(7) Uani 1 1 d D U . . .
H2A H 0.110087 0.906090 0.019817 0.220 Uiso 1 1 calc R U . . .
H2B H 0.128781 1.037648 0.002284 0.220 Uiso 1 1 calc R U . . .
H2C H 0.084252 1.006639 0.086329 0.220 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
Fe01 N003 2.249(6) 1_565 ?
Fe01 N004 2.106(4) . ?
Fe01 N004 2.106(4) 2_655 ?
Fe01 N005 2.226(6) . ?
Fe01 N006 2.222(4) 2_655 ?
Fe01 N006 2.222(4) . ?
S002 C00C 1.629(5) . ?
N003 C009 1.346(6) . ?
N003 C009 1.346(6) 2_655 ?
N004 C00C 1.159(7) . ?
N005 C00I 1.338(6) 2_655 ?
N005 C00I 1.338(6) . ?
N006 C00E 1.333(6) . ?
N006 C00G 1.347(7) . ?
C007 C008 1.474(10) . ?
C007 C00A 1.392(7) . ?
C007 C00A 1.392(7) 2_655 ?
C008 C00H 1.387(7) . ?
C008 C00H 1.387(7) 2_655 ?
C009 H009 0.9500 . ?
C009 C00A 1.386(7) . ?
C00A H00A 0.9500 . ?
C00B C00B 1.494(9) 7_565 ?
C00B C00D 1.386(7) . ?
C00B C00F 1.398(7) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.386(7) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00G 1.379(7) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00I 1.387(8) . ?
C00I H00I 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00M 1.3900 . ?
C00O C00K 1.3900 . ?
C00M C00N 1.3900 . ?
C00M C2 1.540(10) . ?
C00N H00N 0.9500 . ?
C00N C00L 1.3900 . ?
C00L H00L 0.9500 . ?
C00L C00J 1.3900 . ?
C00J H00J 0.9500 . ?
C00J C00K 1.3900 . ?
C00K H00K 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
N004 Fe01 N003 91.27(11) 2_655 1_565 ?
N004 Fe01 N003 91.27(11) . 1_565 ?
N004 Fe01 N004 177.5(2) 2_655 . ?
N004 Fe01 N005 88.73(11) 2_655 . ?
N004 Fe01 N005 88.73(11) . . ?
N004 Fe01 N006 90.07(15) 2_655 2_655 ?
N004 Fe01 N006 89.87(15) 2_655 . ?
N004 Fe01 N006 90.07(15) . . ?
N004 Fe01 N006 89.87(15) . 2_655 ?
N005 Fe01 N003 180.0 . 1_565 ?
N006 Fe01 N003 91.40(11) . 1_565 ?
N006 Fe01 N003 91.40(11) 2_655 1_565 ?
N006 Fe01 N005 88.60(11) 2_655 . ?
N006 Fe01 N005 88.60(11) . . ?
N006 Fe01 N006 177.2(2) 2_655 . ?
C009 N003 Fe01 121.8(3) 2_655 1_545 ?
C009 N003 Fe01 121.8(3) . 1_545 ?
C009 N003 C009 116.4(6) . 2_655 ?
C00C N004 Fe01 157.8(4) . . ?
C00I N005 Fe01 121.6(3) 2_655 . ?
C00I N005 Fe01 121.6(3) . . ?
C00I N005 C00I 116.8(6) . 2_655 ?
C00E N006 Fe01 121.4(3) . . ?
C00E N006 C00G 116.3(4) . . ?
C00G N006 Fe01 122.2(3) . . ?
C00A C007 C008 121.4(3) . . ?
C00A C007 C008 121.4(3) 2_655 . ?
C00A C007 C00A 117.2(7) 2_655 . ?
C00H C008 C007 121.4(3) 2_655 . ?
C00H C008 C007 121.4(3) . . ?
C00H C008 C00H 117.3(7) . 2_655 ?
N003 C009 H009 118.2 . . ?
N003 C009 C00A 123.7(5) . . ?
C00A C009 H009 118.2 . . ?
C007 C00A H00A 120.2 . . ?
C009 C00A C007 119.5(5) . . ?
C009 C00A H00A 120.2 . . ?
C00D C00B C00B 122.0(5) . 7_565 ?
C00D C00B C00F 116.1(4) . . ?
C00F C00B C00B 121.9(6) . 7_565 ?
N004 C00C S002 179.2(5) . . ?
C00B C00D H00D 119.8 . . ?
C00B C00D C00E 120.4(5) . . ?
C00E C00D H00D 119.8 . . ?
N006 C00E C00D 123.5(5) . . ?
N006 C00E H00E 118.2 . . ?
C00D C00E H00E 118.2 . . ?
C00B C00F H00F 120.0 . . ?
C00G C00F C00B 120.0(5) . . ?
C00G C00F H00F 120.0 . . ?
N006 C00G C00F 123.7(5) . . ?
N006 C00G H00G 118.2 . . ?
C00F C00G H00G 118.2 . . ?
C008 C00H H00H 120.2 . . ?
C008 C00H C00I 119.5(5) . . ?
C00I C00H H00H 120.2 . . ?
N005 C00I C00H 123.4(5) . . ?
N005 C00I H00I 118.3 . . ?
C00H C00I H00I 118.3 . . ?
C00M C00O H00O 120.0 . . ?
C00M C00O C00K 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C00O C00M C2 119.9(7) . . ?
C00N C00M C00O 120.0 . . ?
C00N C00M C2 120.1(7) . . ?
C00M C00N H00N 120.0 . . ?
C00M C00N C00L 120.0 . . ?
C00L C00N H00N 120.0 . . ?
C00N C00L H00L 120.0 . . ?
C00J C00L C00N 120.0 . . ?
C00J C00L H00L 120.0 . . ?
C00L C00J H00J 120.0 . . ?
C00L C00J C00K 120.0 . . ?
C00K C00J H00J 120.0 . . ?
C00O C00K H00K 120.0 . . ?
C00J C00K C00O 120.0 . . ?
C00J C00K H00K 120.0 . . ?
C00M C2 H2A 109.5 . . ?
C00M C2 H2B 109.5 . . ?
C00M C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N003 C009 C00A 179.1(4) 1_545 . . . ?
Fe01 N005 C00I C00H 179.8(5) . . . . ?
Fe01 N006 C00E C00D -175.1(4) . . . . ?
Fe01 N006 C00G C00F 175.2(4) . . . . ?
N003 C009 C00A C007 1.7(8) . . . . ?
C007 C008 C00H C00I 179.8(4) . . . . ?
C008 C007 C00A C009 179.2(4) . . . . ?
C008 C00H C00I N005 0.4(9) . . . . ?
C009 N003 C009 C00A -0.9(4) 2_655 . . . ?
C00A C007 C008 C00H -132.6(4) . . . . ?
C00A C007 C008 C00H 47.4(4) 2_655 . . . ?
C00A C007 C008 C00H 47.4(4) . . . 2_655 ?
C00A C007 C008 C00H -132.6(4) 2_655 . . 2_655 ?
C00A C007 C00A C009 -0.8(4) 2_655 . . . ?
C00B C00B C00D C00E 179.7(6) 7_565 . . . ?
C00B C00B C00F C00G -179.6(6) 7_565 . . . ?
C00B C00D C00E N006 -0.5(9) . . . . ?
C00B C00F C00G N006 0.4(9) . . . . ?
C00D C00B C00F C00G -0.1(8) . . . . ?
C00E N006 C00G C00F -0.7(8) . . . . ?
C00F C00B C00D C00E 0.2(8) . . . . ?
C00G N006 C00E C00D 0.7(8) . . . . ?
C00H C008 C00H C00I -0.2(4) 2_655 . . . ?
C00I N005 C00I C00H -0.2(5) 2_655 . . . ?
C00O C00M C00N C00L 0.0 . . . . ?
C00M C00O C00K C00J 0.0 . . . . ?
C00M C00N C00L C00J 0.0 . . . . ?
C00N C00L C00J C00K 0.0 . . . . ?
C00L C00J C00K C00O 0.0 . . . . ?
C00K C00O C00M C00N 0.0 . . . . ?
C00K C00O C00M C2 -177.9(8) . . . . ?
C2 C00M C00N C00L 177.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sql-1-Co-NCS-3TMB
_database_code_depnum_ccdc_archive 'CCDC 2543886'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2026-04-06 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            sql-1-Co-NCS?3TMB
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Co N6 S2, 3(C9 H12)'
_chemical_formula_sum            'C49 H52 Co N6 S2'
_chemical_formula_weight         848.01
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4865(5)
_cell_length_b                   11.5252(6)
_cell_length_c                   17.5412(9)
_cell_angle_alpha                77.040(2)
_cell_angle_beta                 86.422(2)
_cell_angle_gamma                88.358(2)
_cell_volume                     2258.36(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0235 before and 0.0170 after correction.
The Ratio of minimum to maximum transmission is 0.8374.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.1468
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22291
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5209
_reflns_number_total             9792
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9792
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.274
_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)+(0.0814P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S003) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(S003) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S003) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C01F) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C011(H011), C012(H012), C014(H014), C018(H018), C01F(H01S), C01B(H01T),
 C01C(H01U)
3.b Fitted hexagon refined as free rotating group:
 C01H(C01F,C01G,C01B,C015,C01C)
3.c Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01A(H01J,H01K,H01L), C01D(H01M,H01N,H01O), C01E(H01D,
 H01E,H01F), C01I(H01P,H01Q,H01R), C01J(H01G,H01H,H01I), C01K(H01V,H01W,H01X),
 C01L(H01Y,H,HA), C01M(H01Z,HB,HC)
;
_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
Co01 Co 0.41452(4) 0.78474(5) 0.74289(3) 0.01249(16) Uani 1 1 d . . . . .
S002 S 0.33760(13) 0.89148(15) 0.47234(8) 0.0467(4) Uani 1 1 d . . . . .
S003 S 0.36122(18) 0.6870(3) 1.02495(9) 0.1037(7) Uani 1 1 d . U . A 1
N004 N 0.6059(3) 0.7811(3) 0.74153(19) 0.0130(7) Uani 1 1 d . . . . .
N005 N 0.4010(3) 0.7408(3) 0.8640(2) 0.0151(7) Uani 1 1 d . . . . .
N006 N 0.4195(3) 0.8209(3) 0.6221(2) 0.0161(8) Uani 1 1 d . . . . .
N007 N 0.4107(3) 0.5939(3) 0.74465(19) 0.0138(7) Uani 1 1 d . . . . .
N008 N 0.4158(3) -0.0224(3) 0.7425(2) 0.0139(7) Uani 1 1 d . . . . .
N009 N 1.2232(3) 0.7907(3) 0.7404(2) 0.0166(8) Uani 1 1 d . . . . .
C00A C 0.6707(3) 0.8020(4) 0.6743(2) 0.0170(9) Uani 1 1 d . . . . .
H00A H 0.632295 0.816137 0.626548 0.020 Uiso 1 1 calc R U . . .
C00B C 0.4173(3) 0.2208(3) 0.7442(2) 0.0128(9) Uani 1 1 d . . . . .
C00C C 0.8493(3) 0.7846(3) 0.7388(2) 0.0153(9) Uani 1 1 d . . . . .
C00D C 0.9791(3) 0.7859(4) 0.7390(2) 0.0158(9) Uani 1 1 d . . . . .
C00E C 0.3564(3) 0.4327(4) 0.6891(2) 0.0169(9) Uani 1 1 d . . . . .
H00E H 0.316730 0.407899 0.649711 0.020 Uiso 1 1 calc R U . . .
C00F C 1.1654(3) 0.8628(4) 0.6840(3) 0.0186(9) Uani 1 1 d . . . . .
H00F H 1.208796 0.916192 0.643871 0.022 Uiso 1 1 calc R U . . .
C00G C 0.4654(3) 0.5123(4) 0.7992(2) 0.0186(9) Uani 1 1 d . . . . .
H00G H 0.503372 0.539732 0.838254 0.022 Uiso 1 1 calc R U . . .
C00H C 0.4210(3) 0.0622(4) 0.6762(3) 0.0176(9) Uani 1 1 d . . . . .
H00H H 0.425766 0.038065 0.627775 0.021 Uiso 1 1 calc R U . . .
C00I C 0.4146(3) 0.1332(4) 0.8133(2) 0.0180(9) Uani 1 1 d . . . . .
H00I H 0.413415 0.154639 0.862613 0.022 Uiso 1 1 calc R U . . .
C00J C 0.7914(3) 0.8040(4) 0.6707(2) 0.0175(9) Uani 1 1 d . . . . .
H00J H 0.834034 0.818827 0.621394 0.021 Uiso 1 1 calc R U . . .
C00K C 0.4141(3) 0.3497(3) 0.7447(2) 0.0138(9) Uani 1 1 d . . . . .
C00L C 0.3872(4) 0.8497(4) 0.5588(3) 0.0190(9) Uani 1 1 d . . . . .
C00M C 1.0386(3) 0.7106(4) 0.7973(3) 0.0214(10) Uani 1 1 d . . . . .
H00M H 0.997358 0.655584 0.837761 0.026 Uiso 1 1 calc R U . . .
C00N C 0.3571(3) 0.5509(4) 0.6916(2) 0.0152(9) Uani 1 1 d . . . . .
H00N H 0.316781 0.605802 0.653014 0.018 Uiso 1 1 calc R U . . .
C00O C 1.1583(3) 0.7167(4) 0.7957(3) 0.0195(9) Uani 1 1 d . . . . .
H00O H 1.197483 0.665062 0.836444 0.023 Uiso 1 1 calc R U . . .
C00P C 0.4138(4) 0.0153(4) 0.8095(3) 0.0194(9) Uani 1 1 d . . . . .
H00P H 0.411598 -0.043005 0.857402 0.023 Uiso 1 1 calc R U . . .
C00Q C 1.0452(3) 0.8629(4) 0.6817(3) 0.0202(10) Uani 1 1 d . . . . .
H00Q H 1.007933 0.915997 0.640630 0.024 Uiso 1 1 calc R U . . .
C00R C 0.4200(3) 0.1826(4) 0.6743(2) 0.0177(9) Uani 1 1 d . . . . .
H00R H 0.421047 0.239020 0.625593 0.021 Uiso 1 1 calc R U . . .
C00S C 0.4693(3) 0.3932(4) 0.8015(2) 0.0177(9) Uani 1 1 d . . . . .
H00S H 0.509121 0.340093 0.841259 0.021 Uiso 1 1 calc R U . . .
C00T C 0.8110(4) 0.1667(4) 0.7512(3) 0.0228(10) Uani 1 1 d . . . . .
C00U C 0.6630(3) 0.7608(4) 0.8079(2) 0.0193(9) Uani 1 1 d . . . . .
H00U H 0.618604 0.744901 0.856590 0.023 Uiso 1 1 calc R U . . .
C00V C 0.7823(3) 0.7621(4) 0.8088(3) 0.0207(10) Uani 1 1 d . . . . .
H00V H 0.818846 0.747563 0.857183 0.025 Uiso 1 1 calc R U . . .
C00W C 0.3850(4) 0.7179(4) 0.9311(3) 0.0254(11) Uani 1 1 d . . . . .
C00X C 0.9079(4) 0.6190(4) 0.4160(3) 0.0245(10) Uani 1 1 d . . . . .
H00X H 0.971907 0.647546 0.380494 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.7742(4) 0.2789(4) 0.7605(3) 0.0266(11) Uani 1 1 d . . . . .
H00Y H 0.695898 0.303411 0.750696 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.8850(4) 0.4974(4) 0.4353(3) 0.0263(11) Uani 1 1 d . . . . .
C010 C 0.8387(4) 0.6991(4) 0.4478(3) 0.0291(11) Uani 1 1 d . . . . .
C011 C 0.9258(4) 0.1320(5) 0.7663(3) 0.0297(12) Uani 1 1 d . . . . .
H011 H 0.952678 0.055243 0.761321 0.036 Uiso 1 1 calc R U . . .
C012 C 0.7917(4) 0.4576(4) 0.4875(3) 0.0313(12) Uani 1 1 d . . . . .
H012 H 0.775516 0.374939 0.501597 0.038 Uiso 1 1 calc R U . . .
C013 C 0.7213(4) 0.5364(5) 0.5196(3) 0.0343(12) Uani 1 1 d . . . . .
C014 C 0.7457(4) 0.6566(5) 0.4984(3) 0.0344(13) Uani 1 1 d . . . . .
H014 H 0.696896 0.711132 0.519296 0.041 Uiso 1 1 calc R U . . .
C016 C 0.8478(5) 0.3562(4) 0.7837(3) 0.0355(12) Uani 1 1 d . . . . .
C017 C 0.7288(4) 0.0851(4) 0.7265(3) 0.0381(13) Uani 1 1 d . . . . .
H01A H 0.713582 0.016015 0.769708 0.057 Uiso 1 1 calc R U . . .
H01B H 0.763892 0.058302 0.680908 0.057 Uiso 1 1 calc R U . . .
H01C H 0.655358 0.127704 0.712697 0.057 Uiso 1 1 calc R U . . .
C018 C 0.9604(4) 0.3190(6) 0.7973(3) 0.0456(15) Uani 1 1 d . . . . .
H018 H 1.012034 0.370936 0.813163 0.055 Uiso 1 1 calc R U . . .
C019 C 1.0016(4) 0.2088(6) 0.7888(3) 0.0413(15) Uani 1 1 d . . . . .
C01A C 0.9600(5) 0.4139(5) 0.3977(3) 0.0484(16) Uani 1 1 d . . . . .
H01J H 0.940716 0.423531 0.342979 0.073 Uiso 1 1 calc R U . . .
H01K H 0.945723 0.331581 0.425981 0.073 Uiso 1 1 calc R U . . .
H01L H 1.042421 0.432197 0.399701 0.073 Uiso 1 1 calc R U . . .
C01D C 0.8671(6) 0.8296(5) 0.4277(4) 0.0551(17) Uani 1 1 d . . . . .
H01M H 0.944252 0.840691 0.445715 0.083 Uiso 1 1 calc R U . . .
H01N H 0.808340 0.873472 0.453447 0.083 Uiso 1 1 calc R U . . .
H01O H 0.867309 0.859637 0.370795 0.083 Uiso 1 1 calc R U . . .
C01E C 0.8038(6) 0.4767(5) 0.7936(4) 0.0588(18) Uani 1 1 d . . . . .
H01D H 0.734865 0.499580 0.763113 0.088 Uiso 1 1 calc R U . . .
H01E H 0.864960 0.535601 0.774924 0.088 Uiso 1 1 calc R U . . .
H01F H 0.783051 0.473146 0.849070 0.088 Uiso 1 1 calc R U . . .
C01H C 0.8202(5) 0.6773(3) 1.0217(2) 0.065(2) Uani 1 1 d G U . . .
C01F C 0.9343(4) 0.7141(4) 1.0011(2) 0.070(2) Uani 1 1 d G U . . .
H01S H 0.997037 0.658305 1.010818 0.084 Uiso 1 1 calc R U . . .
C01G C 0.9565(2) 0.8328(4) 0.9664(2) 0.0618(19) Uani 1 1 d G U . . .
C01B C 0.8647(3) 0.9145(3) 0.9522(2) 0.0502(16) Uani 1 1 d G U . . .
H01T H 0.879888 0.995522 0.928477 0.060 Uiso 1 1 calc R U . . .
C015 C 0.7506(3) 0.8776(3) 0.9728(2) 0.0375(13) Uani 1 1 d G U . . .
C01C C 0.7284(3) 0.7590(4) 1.0075(2) 0.0544(17) Uani 1 1 d G U . . .
H01U H 0.650397 0.733749 1.021589 0.065 Uiso 1 1 calc R U . . .
C01I C 0.6197(5) 0.4920(7) 0.5773(3) 0.070(2) Uani 1 1 d . . . . .
H01P H 0.609121 0.406942 0.580625 0.105 Uiso 1 1 calc R U . . .
H01Q H 0.548529 0.536042 0.559517 0.105 Uiso 1 1 calc R U . . .
H01R H 0.635904 0.504466 0.629072 0.105 Uiso 1 1 calc R U . . .
C01J C 1.1278(5) 0.1737(8) 0.8006(4) 0.090(3) Uani 1 1 d . . . . .
H01G H 1.137926 0.088032 0.803943 0.135 Uiso 1 1 calc R U . . .
H01H H 1.150826 0.192599 0.849264 0.135 Uiso 1 1 calc R U . . .
H01I H 1.176648 0.217725 0.756350 0.135 Uiso 1 1 calc R U . . .
C01K C 0.8023(12) 0.5503(7) 1.0615(6) 0.183(5) Uani 1 1 d . U . . .
H01V H 0.795758 0.542683 1.118371 0.275 Uiso 1 1 calc R U . . .
H01W H 0.868722 0.502160 1.047784 0.275 Uiso 1 1 calc R U . . .
H01X H 0.730522 0.522257 1.044562 0.275 Uiso 1 1 calc R U . . .
C01L C 0.6531(7) 0.9687(8) 0.9576(4) 0.125(4) Uani 1 1 d . U . . .
H01Y H 0.658886 1.025321 0.991271 0.188 Uiso 1 1 calc R U . . .
H H 0.577905 0.928554 0.969033 0.188 Uiso 1 1 calc R U . . .
HA H 0.659214 1.011410 0.902511 0.188 Uiso 1 1 calc R U . . .
C01M C 1.0798(6) 0.8712(11) 0.9431(6) 0.169(5) Uani 1 1 d . U . . .
H01Z H 1.095407 0.875757 0.886936 0.253 Uiso 1 1 calc R U . . .
HB H 1.133585 0.813280 0.972880 0.253 Uiso 1 1 calc R U . . .
HC H 1.090910 0.949601 0.954235 0.253 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
Co01 N004 2.196(3) . ?
Co01 N005 2.068(3) . ?
Co01 N006 2.063(4) . ?
Co01 N007 2.195(3) . ?
Co01 N008 2.221(3) 1_565 ?
Co01 N009 2.199(3) 1_455 ?
S002 C00L 1.619(5) . ?
S003 C00W 1.612(5) . ?
N004 C00A 1.333(5) . ?
N004 C00U 1.343(5) . ?
N005 C00W 1.151(5) . ?
N006 C00L 1.166(5) . ?
N007 C00G 1.353(5) . ?
N007 C00N 1.337(5) . ?
N008 C00H 1.339(5) . ?
N008 C00P 1.341(5) . ?
N009 C00F 1.338(5) . ?
N009 C00O 1.342(5) . ?
C00A H00A 0.9500 . ?
C00A C00J 1.384(5) . ?
C00B C00I 1.392(5) . ?
C00B C00K 1.487(5) . ?
C00B C00R 1.392(6) . ?
C00C C00D 1.492(5) . ?
C00C C00J 1.375(6) . ?
C00C C00V 1.385(5) . ?
C00D C00M 1.387(6) . ?
C00D C00Q 1.384(6) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.390(5) . ?
C00E C00N 1.373(5) . ?
C00F H00F 0.9500 . ?
C00F C00Q 1.384(5) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.364(5) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.380(5) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.376(5) . ?
C00J H00J 0.9500 . ?
C00K C00S 1.403(6) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.377(5) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T C00Y 1.389(6) . ?
C00T C011 1.390(6) . ?
C00T C017 1.500(6) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.373(5) . ?
C00V H00V 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.394(6) . ?
C00X C010 1.388(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.387(6) . ?
C00Z C012 1.384(7) . ?
C00Z C01A 1.506(6) . ?
C010 C014 1.372(7) . ?
C010 C01D 1.507(6) . ?
C011 H011 0.9500 . ?
C011 C019 1.392(7) . ?
C012 H012 0.9500 . ?
C012 C013 1.388(7) . ?
C013 C014 1.384(7) . ?
C013 C01I 1.517(7) . ?
C014 H014 0.9500 . ?
C016 C018 1.369(7) . ?
C016 C01E 1.506(7) . ?
C017 H01A 0.9800 . ?
C017 H01B 0.9800 . ?
C017 H01C 0.9800 . ?
C018 H018 0.9500 . ?
C018 C019 1.379(8) . ?
C019 C01J 1.508(7) . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01D H01O 0.9800 . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01H C01F 1.3900 . ?
C01H C01C 1.3900 . ?
C01H C01K 1.488(8) . ?
C01F H01S 0.9500 . ?
C01F C01G 1.3900 . ?
C01G C01B 1.3900 . ?
C01G C01M 1.500(8) . ?
C01B H01T 0.9500 . ?
C01B C015 1.3900 . ?
C015 C01C 1.3900 . ?
C015 C01L 1.507(6) . ?
C01C H01U 0.9500 . ?
C01I H01P 0.9800 . ?
C01I H01Q 0.9800 . ?
C01I H01R 0.9800 . ?
C01J H01G 0.9800 . ?
C01J H01H 0.9800 . ?
C01J H01I 0.9800 . ?
C01K H01V 0.9800 . ?
C01K H01W 0.9800 . ?
C01K H01X 0.9800 . ?
C01L H01Y 0.9800 . ?
C01L H 0.9800 . ?
C01L HA 0.9800 . ?
C01M H01Z 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?

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
N004 Co01 N008 89.24(11) . 1_565 ?
N004 Co01 N009 178.25(13) . 1_455 ?
N005 Co01 N004 91.61(12) . . ?
N005 Co01 N007 88.23(13) . . ?
N005 Co01 N008 91.13(13) . 1_565 ?
N005 Co01 N009 90.12(13) . 1_455 ?
N006 Co01 N004 91.11(13) . . ?
N006 Co01 N005 176.30(13) . . ?
N006 Co01 N007 89.18(13) . . ?
N006 Co01 N008 91.42(13) . 1_565 ?
N006 Co01 N009 87.17(13) . 1_455 ?
N007 Co01 N004 91.52(12) . . ?
N007 Co01 N008 179.02(12) . 1_565 ?
N007 Co01 N009 88.79(12) . 1_455 ?
N009 Co01 N008 90.47(12) 1_455 1_565 ?
C00A N004 Co01 121.2(3) . . ?
C00A N004 C00U 117.0(3) . . ?
C00U N004 Co01 121.8(3) . . ?
C00W N005 Co01 175.1(3) . . ?
C00L N006 Co01 159.2(3) . . ?
C00G N007 Co01 121.5(3) . . ?
C00N N007 Co01 122.7(3) . . ?
C00N N007 C00G 115.8(3) . . ?
C00H N008 Co01 122.5(3) . 1_545 ?
C00H N008 C00P 116.2(4) . . ?
C00P N008 Co01 121.2(3) . 1_545 ?
C00F N009 Co01 123.4(3) . 1_655 ?
C00F N009 C00O 116.4(3) . . ?
C00O N009 Co01 120.2(3) . 1_655 ?
N004 C00A H00A 118.5 . . ?
N004 C00A C00J 123.0(4) . . ?
C00J C00A H00A 118.5 . . ?
C00I C00B C00K 121.8(4) . . ?
C00R C00B C00I 117.1(4) . . ?
C00R C00B C00K 121.1(4) . . ?
C00J C00C C00D 122.4(4) . . ?
C00J C00C C00V 117.3(4) . . ?
C00V C00C C00D 120.3(4) . . ?
C00M C00D C00C 121.1(4) . . ?
C00Q C00D C00C 121.7(4) . . ?
C00Q C00D C00M 117.2(4) . . ?
C00K C00E H00E 120.2 . . ?
C00N C00E H00E 120.2 . . ?
C00N C00E C00K 119.5(4) . . ?
N009 C00F H00F 118.6 . . ?
N009 C00F C00Q 122.8(4) . . ?
C00Q C00F H00F 118.6 . . ?
N007 C00G H00G 118.0 . . ?
N007 C00G C00S 124.0(4) . . ?
C00S C00G H00G 118.0 . . ?
N008 C00H H00H 118.1 . . ?
N008 C00H C00R 123.7(4) . . ?
C00R C00H H00H 118.1 . . ?
C00B C00I H00I 120.3 . . ?
C00P C00I C00B 119.3(4) . . ?
C00P C00I H00I 120.3 . . ?
C00A C00J H00J 120.1 . . ?
C00C C00J C00A 119.7(4) . . ?
C00C C00J H00J 120.1 . . ?
C00E C00K C00B 121.8(4) . . ?
C00E C00K C00S 116.8(4) . . ?
C00S C00K C00B 121.4(3) . . ?
N006 C00L S002 177.7(4) . . ?
C00D C00M H00M 120.5 . . ?
C00O C00M C00D 118.9(4) . . ?
C00O C00M H00M 120.5 . . ?
N007 C00N C00E 124.4(4) . . ?
N007 C00N H00N 117.8 . . ?
C00E C00N H00N 117.8 . . ?
N009 C00O C00M 124.4(4) . . ?
N009 C00O H00O 117.8 . . ?
C00M C00O H00O 117.8 . . ?
N008 C00P C00I 124.1(4) . . ?
N008 C00P H00P 118.0 . . ?
C00I C00P H00P 118.0 . . ?
C00D C00Q H00Q 119.9 . . ?
C00F C00Q C00D 120.2(4) . . ?
C00F C00Q H00Q 119.9 . . ?
C00B C00R H00R 120.3 . . ?
C00H C00R C00B 119.5(4) . . ?
C00H C00R H00R 120.3 . . ?
C00G C00S C00K 119.5(4) . . ?
C00G C00S H00S 120.3 . . ?
C00K C00S H00S 120.3 . . ?
C00Y C00T C011 118.0(4) . . ?
C00Y C00T C017 120.9(4) . . ?
C011 C00T C017 121.1(4) . . ?
N004 C00U H00U 118.5 . . ?
N004 C00U C00V 123.1(4) . . ?
C00V C00U H00U 118.5 . . ?
C00C C00V H00V 120.1 . . ?
C00U C00V C00C 119.8(4) . . ?
C00U C00V H00V 120.1 . . ?
N005 C00W S003 179.2(5) . . ?
C00Z C00X H00X 119.4 . . ?
C010 C00X H00X 119.4 . . ?
C010 C00X C00Z 121.2(4) . . ?
C00T C00Y H00Y 118.8 . . ?
C016 C00Y C00T 122.3(4) . . ?
C016 C00Y H00Y 118.8 . . ?
C00X C00Z C01A 119.5(5) . . ?
C012 C00Z C00X 118.4(4) . . ?
C012 C00Z C01A 122.0(5) . . ?
C00X C010 C01D 120.1(5) . . ?
C014 C010 C00X 118.7(4) . . ?
C014 C010 C01D 121.2(5) . . ?
C00T C011 H011 119.7 . . ?
C00T C011 C019 120.6(5) . . ?
C019 C011 H011 119.7 . . ?
C00Z C012 H012 119.4 . . ?
C00Z C012 C013 121.2(5) . . ?
C013 C012 H012 119.4 . . ?
C012 C013 C01I 120.9(5) . . ?
C014 C013 C012 118.7(4) . . ?
C014 C013 C01I 120.4(5) . . ?
C010 C014 C013 121.7(5) . . ?
C010 C014 H014 119.1 . . ?
C013 C014 H014 119.1 . . ?
C00Y C016 C01E 120.4(5) . . ?
C018 C016 C00Y 117.7(5) . . ?
C018 C016 C01E 121.8(5) . . ?
C00T C017 H01A 109.5 . . ?
C00T C017 H01B 109.5 . . ?
C00T C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C016 C018 H018 118.8 . . ?
C016 C018 C019 122.3(5) . . ?
C019 C018 H018 118.8 . . ?
C011 C019 C01J 120.5(6) . . ?
C018 C019 C011 118.9(4) . . ?
C018 C019 C01J 120.5(6) . . ?
C00Z C01A H01J 109.5 . . ?
C00Z C01A H01K 109.5 . . ?
C00Z C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C010 C01D H01M 109.5 . . ?
C010 C01D H01N 109.5 . . ?
C010 C01D H01O 109.5 . . ?
H01M C01D H01N 109.5 . . ?
H01M C01D H01O 109.5 . . ?
H01N C01D H01O 109.5 . . ?
C016 C01E H01D 109.5 . . ?
C016 C01E H01E 109.5 . . ?
C016 C01E H01F 109.5 . . ?
H01D C01E H01E 109.5 . . ?
H01D C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C01F C01H C01C 120.0 . . ?
C01F C01H C01K 117.5(6) . . ?
C01C C01H C01K 122.5(6) . . ?
C01H C01F H01S 120.0 . . ?
C01H C01F C01G 120.0 . . ?
C01G C01F H01S 120.0 . . ?
C01F C01G C01M 119.6(6) . . ?
C01B C01G C01F 120.0 . . ?
C01B C01G C01M 120.4(6) . . ?
C01G C01B H01T 120.0 . . ?
C01G C01B C015 120.0 . . ?
C015 C01B H01T 120.0 . . ?
C01B C015 C01L 118.7(5) . . ?
C01C C015 C01B 120.0 . . ?
C01C C015 C01L 121.3(5) . . ?
C01H C01C H01U 120.0 . . ?
C015 C01C C01H 120.0 . . ?
C015 C01C H01U 120.0 . . ?
C013 C01I H01P 109.5 . . ?
C013 C01I H01Q 109.5 . . ?
C013 C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
C019 C01J H01G 109.5 . . ?
C019 C01J H01H 109.5 . . ?
C019 C01J H01I 109.5 . . ?
H01G C01J H01H 109.5 . . ?
H01G C01J H01I 109.5 . . ?
H01H C01J H01I 109.5 . . ?
C01H C01K H01V 109.5 . . ?
C01H C01K H01W 109.5 . . ?
C01H C01K H01X 109.5 . . ?
H01V C01K H01W 109.5 . . ?
H01V C01K H01X 109.5 . . ?
H01W C01K H01X 109.5 . . ?
C015 C01L H01Y 109.5 . . ?
C015 C01L H 109.5 . . ?
C015 C01L HA 109.5 . . ?
H01Y C01L H 109.5 . . ?
H01Y C01L HA 109.5 . . ?
H C01L HA 109.5 . . ?
C01G C01M H01Z 109.5 . . ?
C01G C01M HB 109.5 . . ?
C01G C01M HC 109.5 . . ?
H01Z C01M HB 109.5 . . ?
H01Z C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 N004 C00A C00J 178.0(3) . . . . ?
Co01 N004 C00U C00V -177.7(3) . . . . ?
Co01 N007 C00G C00S -177.6(3) . . . . ?
Co01 N007 C00N C00E 177.5(3) . . . . ?
Co01 N008 C00H C00R 178.9(3) 1_545 . . . ?
Co01 N008 C00P C00I 179.9(3) 1_545 . . . ?
Co01 N009 C00F C00Q 177.8(3) 1_655 . . . ?
Co01 N009 C00O C00M -177.4(3) 1_655 . . . ?
N004 C00A C00J C00C -0.4(6) . . . . ?
N004 C00U C00V C00C -0.2(7) . . . . ?
N007 C00G C00S C00K 0.0(6) . . . . ?
N008 C00H C00R C00B 2.3(6) . . . . ?
N009 C00F C00Q C00D -0.3(7) . . . . ?
C00A N004 C00U C00V 0.6(6) . . . . ?
C00B C00I C00P N008 0.3(6) . . . . ?
C00B C00K C00S C00G 179.3(4) . . . . ?
C00C C00D C00M C00O -178.8(4) . . . . ?
C00C C00D C00Q C00F 179.3(4) . . . . ?
C00D C00C C00J C00A -179.8(4) . . . . ?
C00D C00C C00V C00U -179.9(4) . . . . ?
C00D C00M C00O N009 -0.7(7) . . . . ?
C00E C00K C00S C00G -0.8(6) . . . . ?
C00F N009 C00O C00M 0.4(6) . . . . ?
C00G N007 C00N C00E -1.0(6) . . . . ?
C00H N008 C00P C00I 1.2(6) . . . . ?
C00I C00B C00K C00E -144.6(4) . . . . ?
C00I C00B C00K C00S 35.3(5) . . . . ?
C00I C00B C00R C00H -0.6(6) . . . . ?
C00J C00C C00D C00M -145.2(4) . . . . ?
C00J C00C C00D C00Q 35.5(6) . . . . ?
C00J C00C C00V C00U -0.5(6) . . . . ?
C00K C00B C00I C00P 177.8(3) . . . . ?
C00K C00B C00R C00H -179.0(3) . . . . ?
C00K C00E C00N N007 0.2(6) . . . . ?
C00M C00D C00Q C00F 0.0(6) . . . . ?
C00N N007 C00G C00S 0.9(6) . . . . ?
C00N C00E C00K C00B -179.3(3) . . . . ?
C00N C00E C00K C00S 0.8(6) . . . . ?
C00O N009 C00F C00Q 0.1(6) . . . . ?
C00P N008 C00H C00R -2.5(6) . . . . ?
C00Q C00D C00M C00O 0.5(6) . . . . ?
C00R C00B C00I C00P -0.6(6) . . . . ?
C00R C00B C00K C00E 33.7(5) . . . . ?
C00R C00B C00K C00S -146.4(4) . . . . ?
C00T C00Y C016 C018 0.2(7) . . . . ?
C00T C00Y C016 C01E -179.6(5) . . . . ?
C00T C011 C019 C018 1.3(7) . . . . ?
C00T C011 C019 C01J -176.5(5) . . . . ?
C00U N004 C00A C00J -0.3(6) . . . . ?
C00V C00C C00D C00M 34.1(6) . . . . ?
C00V C00C C00D C00Q -145.2(4) . . . . ?
C00V C00C C00J C00A 0.8(6) . . . . ?
C00X C00Z C012 C013 0.6(7) . . . . ?
C00X C010 C014 C013 1.6(7) . . . . ?
C00Y C00T C011 C019 -1.2(7) . . . . ?
C00Y C016 C018 C019 -0.1(8) . . . . ?
C00Z C00X C010 C014 -0.7(7) . . . . ?
C00Z C00X C010 C01D 178.4(4) . . . . ?
C00Z C012 C013 C014 0.2(7) . . . . ?
C00Z C012 C013 C01I -179.5(5) . . . . ?
C010 C00X C00Z C012 -0.3(7) . . . . ?
C010 C00X C00Z C01A 178.2(4) . . . . ?
C011 C00T C00Y C016 0.4(7) . . . . ?
C012 C013 C014 C010 -1.3(7) . . . . ?
C016 C018 C019 C011 -0.7(8) . . . . ?
C016 C018 C019 C01J 177.1(5) . . . . ?
C017 C00T C00Y C016 179.7(5) . . . . ?
C017 C00T C011 C019 179.6(5) . . . . ?
C01A C00Z C012 C013 -177.9(4) . . . . ?
C01D C010 C014 C013 -177.6(4) . . . . ?
C01E C016 C018 C019 179.8(5) . . . . ?
C01H C01F C01G C01B 0.0 . . . . ?
C01H C01F C01G C01M -178.9(5) . . . . ?
C01F C01H C01C C015 0.0 . . . . ?
C01F C01G C01B C015 0.0 . . . . ?
C01G C01B C015 C01C 0.0 . . . . ?
C01G C01B C015 C01L 179.2(4) . . . . ?
C01B C015 C01C C01H 0.0 . . . . ?
C01C C01H C01F C01G 0.0 . . . . ?
C01I C013 C014 C010 178.3(5) . . . . ?
C01K C01H C01F C01G -177.7(6) . . . . ?
C01K C01H C01C C015 177.5(6) . . . . ?
C01L C015 C01C C01H -179.2(4) . . . . ?
C01M C01G C01B C015 178.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sql-1-Co-NCS-2NB
_database_code_depnum_ccdc_archive 'CCDC 2543885'
loop_
_audit_author_name
_audit_author_address
'Shiqiang Wang'
;Nanyang Technological University
Singapore
;
_audit_update_record             
;
2026-04-06 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            sql-1-Co-NCS?2NB
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Co N6 S2, 2(C6 H5 N O2)'
_chemical_formula_sum            'C34 H26 Co N8 O4 S2'
_chemical_formula_weight         733.68
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.496(4)
_cell_length_b                   11.500(2)
_cell_length_c                   13.512(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.196(9)
_cell_angle_gamma                90
_cell_volume                     3373.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      63.57
_cell_measurement_theta_min      4.07
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.387
_exptl_absorpt_coefficient_mu    5.575
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17870
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        64.673
_diffrn_reflns_theta_max         64.673
_diffrn_reflns_theta_min         4.073
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2523
_reflns_number_total             2758
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.064
_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)+(0.0904P)²+2.8981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H), C00A(HA), C00C(HB), C00D(HC), C00E(HD), C00G(HE), C00H(HF), C00I(HG),
  C00R(H00R), C00O(H00O), C00M(H00M), C00N(H00N), C00Q(H00Q)
2.b Fitted hexagon refined as free rotating group:
 C00R(C00O,C00K,C00M,C00N,C00Q)
;
_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
Co01 Co 0.500000 0.21930(4) 0.250000 0.0298(2) Uani 1 2 d S T P . .
S002 S 0.62032(5) 0.16993(11) 0.01326(9) 0.0776(4) Uani 1 1 d . . . . .
N003 N 0.59609(10) 0.22516(18) 0.34422(18) 0.0346(5) Uani 1 1 d . . . . .
N004 N 0.500000 1.0252(3) 0.250000 0.0371(7) Uani 1 2 d S T P . .
N005 N 0.500000 0.4085(3) 0.250000 0.0356(7) Uani 1 2 d S T P . .
N006 N 0.53254(12) 0.22016(19) 0.1194(2) 0.0431(6) Uani 1 1 d . . . . .
C007 C 0.71784(12) 0.2445(2) 0.4674(2) 0.0329(6) Uani 1 1 d . . . . .
C008 C 0.500000 0.7804(3) 0.250000 0.0410(10) Uani 1 2 d S T P . .
C009 C 0.61681(13) 0.1610(3) 0.4277(2) 0.0455(7) Uani 1 1 d . . . . .
H H 0.589790 0.108700 0.445443 0.055 Uiso 1 1 calc R U . . .
C00A C 0.63650(14) 0.2978(3) 0.3210(3) 0.0463(8) Uani 1 1 d . . . . .
HA H 0.623622 0.342442 0.261817 0.056 Uiso 1 1 calc R U . . .
C00B C 0.56937(15) 0.2019(2) 0.0750(2) 0.0431(7) Uani 1 1 d . . . . .
C00C C 0.69608(14) 0.3106(3) 0.3792(3) 0.0483(8) Uani 1 1 d . . . . .
HB H 0.721995 0.363729 0.359592 0.058 Uiso 1 1 calc R U . . .
C00D C 0.67617(13) 0.1675(3) 0.4900(2) 0.0472(8) Uani 1 1 d . . . . .
HC H 0.688121 0.119766 0.547314 0.057 Uiso 1 1 calc R U . . .
C00E C 0.51441(14) 0.4691(2) 0.3374(2) 0.0457(7) Uani 1 1 d . . . . .
HD H 0.524269 0.428463 0.399090 0.055 Uiso 1 1 calc R U . . .
C00F C 0.500000 0.6515(3) 0.250000 0.0417(10) Uani 1 2 d S T P . .
C00G C 0.48019(15) 0.9632(3) 0.3191(3) 0.0487(7) Uani 1 1 d . . . . .
HE H 0.465899 1.003359 0.367971 0.058 Uiso 1 1 calc R U . . .
C00H C 0.47973(16) 0.8434(3) 0.3219(3) 0.0506(8) Uani 1 1 d . . . . .
HF H 0.465818 0.805090 0.372193 0.061 Uiso 1 1 calc R U . . .
C00I C 0.51538(15) 0.5888(2) 0.3407(2) 0.0483(8) Uani 1 1 d . . . . .
HG H 0.526291 0.627269 0.403448 0.058 Uiso 1 1 calc R U . . .
N00J N 0.3541(2) 0.6050(5) 0.3500(5) 0.1111(15) Uani 1 1 d . . . . .
O00L O 0.3957(2) 0.5898(7) 0.4232(4) 0.172(3) Uani 1 1 d . . . . .
O00P O 0.3554(3) 0.6721(6) 0.2823(7) 0.212(4) Uani 1 1 d . . . . .
C00R C 0.24254(17) 0.3862(3) 0.3961(3) 0.122(2) Uani 1 1 d G . . . .
H00R H 0.241258 0.325846 0.441295 0.147 Uiso 1 1 calc R U . . .
C00O C 0.29672(13) 0.4484(3) 0.4057(2) 0.0995(16) Uani 1 1 d G . . . .
H00O H 0.331689 0.429790 0.457417 0.119 Uiso 1 1 calc R U . . .
C00K C 0.29863(11) 0.5386(3) 0.3381(2) 0.0694(10) Uani 1 1 d G . . . .
C00M C 0.24636(14) 0.5665(2) 0.2608(2) 0.0787(12) Uani 1 1 d G . . . .
H00M H 0.247635 0.626792 0.215580 0.094 Uiso 1 1 calc R U . . .
C00N C 0.19218(11) 0.5042(3) 0.2512(2) 0.0855(13) Uani 1 1 d G . . . .
H00N H 0.157204 0.522850 0.199456 0.103 Uiso 1 1 calc R U . . .
C00Q C 0.19026(13) 0.4140(3) 0.3188(3) 0.1013(16) Uani 1 1 d G . . . .
H00Q H 0.154014 0.372377 0.312312 0.122 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
Co01 N003 2.204(2) . ?
Co01 N003 2.204(2) 2_655 ?
Co01 N004 2.232(3) 1_545 ?
Co01 N005 2.176(3) . ?
Co01 N006 2.080(3) 2_655 ?
Co01 N006 2.080(3) . ?
S002 C00B 1.626(4) . ?
N003 C009 1.326(4) . ?
N003 C00A 1.331(4) . ?
N004 C00G 1.340(4) . ?
N004 C00G 1.340(4) 2_655 ?
N005 C00E 1.337(3) 2_655 ?
N005 C00E 1.337(3) . ?
N006 C00B 1.163(4) . ?
C007 C007 1.490(5) 7_656 ?
C007 C00C 1.390(4) . ?
C007 C00D 1.380(4) . ?
C008 C00F 1.482(6) . ?
C008 C00H 1.382(4) 2_655 ?
C008 C00H 1.382(4) . ?
C009 H 0.9300 . ?
C009 C00D 1.381(4) . ?
C00A HA 0.9300 . ?
C00A C00C 1.373(4) . ?
C00C HB 0.9300 . ?
C00D HC 0.9300 . ?
C00E HD 0.9300 . ?
C00E C00I 1.377(4) . ?
C00F C00I 1.386(4) . ?
C00F C00I 1.386(4) 2_655 ?
C00G HE 0.9300 . ?
C00G C00H 1.378(4) . ?
C00H HF 0.9300 . ?
C00I HG 0.9300 . ?
N00J O00L 1.183(7) . ?
N00J O00P 1.202(8) . ?
N00J C00K 1.435(6) . ?
C00R H00R 0.9300 . ?
C00R C00O 1.3900 . ?
C00R C00Q 1.3900 . ?
C00O H00O 0.9300 . ?
C00O C00K 1.3900 . ?
C00K C00M 1.3900 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.3900 . ?
C00Q H00Q 0.9300 . ?

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
N003 Co01 N003 176.49(11) . 2_655 ?
N003 Co01 N004 91.75(5) 2_655 1_545 ?
N003 Co01 N004 91.75(5) . 1_545 ?
N005 Co01 N003 88.25(5) . 2_655 ?
N005 Co01 N003 88.25(5) . . ?
N005 Co01 N004 180.0 . 1_545 ?
N006 Co01 N003 88.85(10) . . ?
N006 Co01 N003 91.13(10) 2_655 . ?
N006 Co01 N003 91.13(10) . 2_655 ?
N006 Co01 N003 88.85(10) 2_655 2_655 ?
N006 Co01 N004 90.27(6) . 1_545 ?
N006 Co01 N004 90.27(6) 2_655 1_545 ?
N006 Co01 N005 89.73(6) . . ?
N006 Co01 N005 89.73(6) 2_655 . ?
N006 Co01 N006 179.45(12) 2_655 . ?
C009 N003 Co01 123.18(18) . . ?
C009 N003 C00A 116.1(2) . . ?
C00A N003 Co01 120.66(18) . . ?
C00G N004 Co01 122.15(17) 2_655 1_565 ?
C00G N004 Co01 122.16(17) . 1_565 ?
C00G N004 C00G 115.7(3) . 2_655 ?
C00E N005 Co01 121.44(16) 2_655 . ?
C00E N005 Co01 121.44(16) . . ?
C00E N005 C00E 117.1(3) 2_655 . ?
C00B N006 Co01 153.4(2) . . ?
C00C C007 C007 122.0(3) . 7_656 ?
C00D C007 C007 122.3(3) . 7_656 ?
C00D C007 C00C 115.7(3) . . ?
C00H C008 C00F 121.63(18) . . ?
C00H C008 C00F 121.63(18) 2_655 . ?
C00H C008 C00H 116.7(4) 2_655 . ?
N003 C009 H 118.1 . . ?
N003 C009 C00D 123.8(3) . . ?
C00D C009 H 118.1 . . ?
N003 C00A HA 118.1 . . ?
N003 C00A C00C 123.8(3) . . ?
C00C C00A HA 118.1 . . ?
N006 C00B S002 177.3(3) . . ?
C007 C00C HB 119.8 . . ?
C00A C00C C007 120.3(3) . . ?
C00A C00C HB 119.8 . . ?
C007 C00D C009 120.3(3) . . ?
C007 C00D HC 119.9 . . ?
C009 C00D HC 119.9 . . ?
N005 C00E HD 118.4 . . ?
N005 C00E C00I 123.2(3) . . ?
C00I C00E HD 118.4 . . ?
C00I C00F C008 121.36(18) 2_655 . ?
C00I C00F C008 121.36(18) . . ?
C00I C00F C00I 117.3(4) . 2_655 ?
N004 C00G HE 118.0 . . ?
N004 C00G C00H 123.9(3) . . ?
C00H C00G HE 118.0 . . ?
C008 C00H HF 120.1 . . ?
C00G C00H C008 119.9(3) . . ?
C00G C00H HF 120.1 . . ?
C00E C00I C00F 119.6(3) . . ?
C00E C00I HG 120.2 . . ?
C00F C00I HG 120.2 . . ?
O00L N00J O00P 124.0(7) . . ?
O00L N00J C00K 119.3(6) . . ?
O00P N00J C00K 116.7(6) . . ?
C00O C00R H00R 120.0 . . ?
C00O C00R C00Q 120.0 . . ?
C00Q C00R H00R 120.0 . . ?
C00R C00O H00O 120.0 . . ?
C00K C00O C00R 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C00O C00K N00J 119.9(4) . . ?
C00O C00K C00M 120.0 . . ?
C00M C00K N00J 120.0(4) . . ?
C00K C00M H00M 120.0 . . ?
C00N C00M C00K 120.0 . . ?
C00N C00M H00M 120.0 . . ?
C00M C00N H00N 120.0 . . ?
C00M C00N C00Q 120.0 . . ?
C00Q C00N H00N 120.0 . . ?
C00R C00Q H00Q 120.0 . . ?
C00N C00Q C00R 120.0 . . ?
C00N C00Q H00Q 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
Co01 N003 C009 C00D -177.1(3) . . . . ?
Co01 N003 C00A C00C 176.4(3) . . . . ?
Co01 N004 C00G C00H -179.7(2) 1_565 . . . ?
Co01 N005 C00E C00I 179.5(2) . . . . ?
N003 C009 C00D C007 0.5(5) . . . . ?
N003 C00A C00C C007 1.1(6) . . . . ?
N004 C00G C00H C008 -0.7(5) . . . . ?
N005 C00E C00I C00F 0.9(5) . . . . ?
C007 C007 C00C C00A 179.9(4) 7_656 . . . ?
C007 C007 C00D C009 179.4(3) 7_656 . . . ?
C008 C00F C00I C00E 179.6(2) . . . . ?
C009 N003 C00A C00C -1.6(5) . . . . ?
C00A N003 C009 C00D 0.9(5) . . . . ?
C00C C007 C00D C009 -1.1(5) . . . . ?
C00D C007 C00C C00A 0.4(5) . . . . ?
C00E N005 C00E C00I -0.5(2) 2_655 . . . ?
C00F C008 C00H C00G -179.7(2) . . . . ?
C00G N004 C00G C00H 0.3(2) 2_655 . . . ?
C00H C008 C00F C00I 141.7(2) 2_655 . . . ?
C00H C008 C00F C00I -38.3(2) . . . . ?
C00H C008 C00F C00I 141.7(2) . . . 2_655 ?
C00H C008 C00F C00I -38.3(2) 2_655 . . 2_655 ?
C00H C008 C00H C00G 0.3(2) 2_655 . . . ?
C00I C00F C00I C00E -0.4(2) 2_655 . . . ?
N00J C00K C00M C00N -178.2(3) . . . . ?
O00L N00J C00K C00O -7.3(7) . . . . ?
O00L N00J C00K C00M 170.9(5) . . . . ?
O00P N00J C00K C00O 171.2(6) . . . . ?
O00P N00J C00K C00M -10.6(7) . . . . ?
C00R C00O C00K N00J 178.2(3) . . . . ?
C00R C00O C00K C00M 0.0 . . . . ?
C00O C00R C00Q C00N 0.0 . . . . ?
C00O C00K C00M C00N 0.0 . . . . ?
C00K C00M C00N C00Q 0.0 . . . . ?
C00M C00N C00Q C00R 0.0 . . . . ?
C00Q C00R C00O C00K 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
