# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2289319'
loop_
_audit_author_name
_audit_author_address
'Himanshu Aggarwal'
;BITS Pilani
India
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_systematic        HA_BITSH1_ThP
_chemical_formula_moiety         'C52 H32 Co3 N2 O12, 2(C4 H4 S), 1.4[C4H4S]'
_chemical_formula_sum            'C60 H40 Co3 N2 O12 S2'
_chemical_formula_weight         1221.924
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41038 3.56695 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y,z-1/2
8 x-1/2,y-1/2,-z-1/2

_symmetry_Int_Tables_number      60
_cell_length_a                   13.8970(2)
_cell_length_b                   26.1099(4)
_cell_length_c                   18.0592(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6552.77(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12207
_cell_measurement_temperature    135
_cell_measurement_theta_max      79.4890
_cell_measurement_theta_min      4.3470
_exptl_absorpt_coefficient_mu    6.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             2476.309
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9836
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27818
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9836
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.85
_diffrn_reflns_theta_min         4.18
_diffrn_ambient_temperature      135
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  40.00   0.50    6.00    --    0.00  37.00 -60.00   76
  2  ω    -85.00 -24.00   0.50    6.00    --    0.00 -57.00  30.00  122
  3  ω    -67.00  11.00   0.50    6.00    --    0.00 -19.00  60.00  156
  4  ω     18.00 127.00   0.50   24.00    --  107.20 -30.00 -30.00  218
  5  ω     94.00 131.00   0.50   24.00    --  107.20 -61.00 120.00   74
  6  ω     82.00 107.00   0.50   24.00    --  107.20  15.00 120.00   50
  7  ω     18.00  75.00   0.50   24.00    --  107.20 -61.00 120.00  114
  8  ω     30.00 101.00   0.50   24.00    --  107.20 -77.00 120.00  142
  9  ω    122.00 189.00   0.50   24.00    --  107.20  15.00 120.00  134
 10  ω     79.00 122.00   0.50   24.00    --  107.20 -30.00-150.00   86
 11  ω    111.00 137.00   0.50   24.00    --  107.20 -82.00-120.00   52
 12  ω     41.00  70.00   0.50   24.00    --  107.20 -82.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0910152000
_diffrn_orient_matrix_UB_12      0.0264575000
_diffrn_orient_matrix_UB_13      -0.0300240000
_diffrn_orient_matrix_UB_21      -0.0472168000
_diffrn_orient_matrix_UB_22      0.0526944000
_diffrn_orient_matrix_UB_23      0.0122757000
_diffrn_orient_matrix_UB_31      0.0421535000
_diffrn_orient_matrix_UB_32      0.0018752000
_diffrn_orient_matrix_UB_33      0.0789039000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6131
_reflns_number_total             7034
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.8628
_refine_diff_density_min         -1.4536
_refine_diff_density_rms         0.1061
_refine_ls_d_res_high            0.7832
_refine_ls_d_res_low             10.5800
_refine_ls_goodness_of_fit_ref   1.0139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.0135
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1107P)²+15.4310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1951
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C28-C29
 1.4 with sigma of 0.01
 C30-C29
 1.3 with sigma of 0.01
 C28-C27
 1.3 with sigma of 0.01
 S1-C27
 1.7 with sigma of 0.01
 S1-C30
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C29) = Uanis(C28) = Uanis(C27)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C13(H13), C20(H20), C10(H10), C19(H19), C17(H17), C9(H9),
 C7(H7), C6(H6), C4(H4), C3(H3), C22(H22), C23(H23), C26(H26), C25(H25),
 C27(H27), C28(H28), C30(H30), C29(H29)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co2 Co 0.5 0.14481(2) 0.25 0.01479(17) Uani 1.000000 2 S T P .
Co1 Co 0.47653(4) 0.146399(18) 0.44200(3) 0.01802(16) Uani 1.000000 1 . . . .
O4 O 0.95816(18) 0.58030(9) 0.42544(13) 0.0265(5) Uani 1.000000 1 . . . .
O5 O 0.39836(16) 0.14187(8) 0.33497(12) 0.0227(5) Uani 1.000000 1 . . . .
O2 O 0.53478(18) 0.21254(9) 0.41727(13) 0.0297(5) Uani 1.000000 1 . . . .
O6 O 0.33100(18) 0.15794(10) 0.44101(12) 0.0305(5) Uani 1.000000 1 . . . .
O3 O 0.92450(19) 0.58908(10) 0.30486(14) 0.0353(6) Uani 1.000000 1 . . . .
O1 O 0.5783(2) 0.20150(10) 0.29939(15) 0.0389(6) Uani 1.000000 1 . . . .
N1 N 0.4981(2) 0.14878(11) 0.55469(16) 0.0272(6) Uani 1.000000 1 . . . .
C21 C 0.3244(2) 0.15325(12) 0.37119(18) 0.0226(6) Uani 1.000000 1 . . . .
C11 C 0.8676(2) 0.51588(12) 0.36494(18) 0.0255(6) Uani 1.000000 1 . . . .
C15 C 0.2297(2) 0.15948(14) 0.33426(18) 0.0260(7) Uani 1.000000 1 . . . .
C12 C 0.8568(3) 0.48723(13) 0.42904(19) 0.0297(7) Uani 1.000000 1 . . . .
H12 H 0.8837(3) 0.49911(13) 0.47425(19) 0.0356(9) Uiso 1.000000 1 R . . .
C1 C 0.5740(2) 0.22689(13) 0.35735(18) 0.0252(6) Uani 1.000000 1 . . . .
C16 C 0.1501(3) 0.17534(17) 0.3749(2) 0.0370(9) Uani 1.000000 1 . . . .
H16 H 0.1574(3) 0.18427(17) 0.4256(2) 0.0443(10) Uiso 1.000000 1 R . . .
C14 C 0.9215(2) 0.56583(12) 0.36452(18) 0.0241(6) Uani 1.000000 1 . . . .
C5 C 0.7144(3) 0.37341(14) 0.3602(2) 0.0311(7) Uani 1.000000 1 . . . .
C2 C 0.6208(3) 0.27843(13) 0.35728(18) 0.0280(7) Uani 1.000000 1 . . . .
C8 C 0.7670(3) 0.42300(13) 0.36159(19) 0.0302(7) Uani 1.000000 1 . . . .
C13 C 0.8066(3) 0.44112(13) 0.42731(19) 0.0315(8) Uani 1.000000 1 . . . .
H13 H 0.7993(3) 0.42179(13) 0.47152(19) 0.0378(9) Uiso 1.000000 1 R . . .
C20 C 0.2192(3) 0.14814(16) 0.2595(2) 0.0353(9) Uani 1.000000 1 . . . .
H20 H 0.2735(3) 0.13810(16) 0.2310(2) 0.0424(11) Uiso 1.000000 1 R . . .
C10 C 0.8277(3) 0.49799(14) 0.29907(19) 0.0344(8) Uani 1.000000 1 . . . .
H10 H 0.8347(3) 0.51750(14) 0.25500(19) 0.0413(10) Uiso 1.000000 1 R . . .
C19 C 0.1286(3) 0.15155(18) 0.2265(2) 0.0417(10) Uani 1.000000 1 . . . .
H19 H 0.1217(3) 0.14399(18) 0.1753(2) 0.0500(12) Uiso 1.000000 1 R . . .
C18 C 0.0484(2) 0.16588(16) 0.2676(2) 0.0328(8) Uani 1.000000 1 . . . .
C17 C 0.0603(3) 0.17821(18) 0.3418(2) 0.0403(9) Uani 1.000000 1 . . . .
H17 H 0.0063(3) 0.18873(18) 0.3702(2) 0.0483(11) Uiso 1.000000 1 R . . .
C9 C 0.7780(3) 0.45229(15) 0.2971(2) 0.0372(9) Uani 1.000000 1 . . . .
H9 H 0.7511(3) 0.44059(15) 0.2518(2) 0.0446(10) Uiso 1.000000 1 R . . .
C24 C 0.4999(3) 0.14937(14) 0.70914(19) 0.0321(8) Uani 1.000000 1 . . . 4
C7 C 0.6137(3) 0.31033(14) 0.4183(2) 0.0352(8) Uani 1.000000 1 . . . .
H7 H 0.5766(3) 0.29996(14) 0.4599(2) 0.0422(10) Uiso 1.000000 1 R . . .
C6 C 0.6601(3) 0.35718(14) 0.4191(2) 0.0395(10) Uani 1.000000 1 . . . .
H6 H 0.6543(3) 0.37857(14) 0.4615(2) 0.0474(11) Uiso 1.000000 1 R . . .
C4 C 0.7207(3) 0.34127(16) 0.2979(2) 0.0410(9) Uani 1.000000 1 . . . .
H4 H 0.7570(3) 0.35190(16) 0.2561(2) 0.0493(11) Uiso 1.000000 1 R . . .
C3 C 0.6742(3) 0.29403(15) 0.2969(2) 0.0386(9) Uani 1.000000 1 . . . .
H3 H 0.6792(3) 0.27253(15) 0.2546(2) 0.0463(11) Uiso 1.000000 1 R . . .
C22 C 0.5298(3) 0.10832(15) 0.59290(19) 0.0339(8) Uani 1.000000 1 . . . .
H22 H 0.5521(3) 0.07925(15) 0.56632(19) 0.0406(10) Uiso 1.000000 1 R . . .
C23 C 0.5315(3) 0.10690(16) 0.6697(2) 0.0362(8) Uani 1.000000 1 . . . .
H23 H 0.5540(3) 0.07730(16) 0.6949(2) 0.0435(10) Uiso 1.000000 1 R . . .
C26 C 0.4667(4) 0.18941(16) 0.5930(2) 0.0461(11) Uani 1.000000 1 . . . .
H26 H 0.4424(4) 0.21804(16) 0.5664(2) 0.0554(13) Uiso 1.000000 1 R . . .
C25 C 0.4680(4) 0.19148(17) 0.6692(2) 0.0496(12) Uani 1.000000 1 . . . .
H25 H 0.4471(4) 0.22150(17) 0.6943(2) 0.0596(14) Uiso 1.000000 1 R . . .
C27 C 0.3398(6) 0.3048(3) 0.4283(4) 0.1019(13) Uani 1.000000 1 D . . .
H27 H 0.3711(6) 0.2820(3) 0.3951(4) 0.1223(16) Uiso 1.000000 1 R . . .
C28 C 0.3394(6) 0.3579(3) 0.4276(5) 0.1019(13) Uani 1.000000 1 D . . .
H28 H 0.3667(6) 0.3777(3) 0.3888(5) 0.1223(16) Uiso 1.000000 1 R . . .
S1 S 0.2737(4) 0.2910(2) 0.4998(4) 0.268(3) Uani 1.000000 1 D . . .
C30 C 0.2494(7) 0.3475(3) 0.5351(5) 0.1019(13) Uani 1.000000 1 D . . .
H30 H 0.2116(7) 0.3545(3) 0.5778(5) 0.1223(16) Uiso 1.000000 1 R . . .
C29 C 0.2924(6) 0.3805(3) 0.4929(4) 0.1019(13) Uani 1.000000 1 D . . .
H29 H 0.2935(6) 0.4161(3) 0.5033(4) 0.1223(16) Uiso 1.000000 1 R . . .


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
Co2 O5 2.087(2) 3_655 ?
Co2 O5 2.087(2) . ?
Co2 O3 2.049(2) 8_556 ?
Co2 O3 2.049(2) 6_755 ?
Co2 O1 2.042(2) . ?
Co2 O1 2.042(2) 3_655 ?
Co1 O4 1.973(2) 6_755 ?
Co1 O5 2.220(2) . ?
Co1 O2 1.959(2) . ?
Co1 O6 2.045(3) . ?
Co1 N1 2.058(3) . ?
Co1 C21 2.478(3) . ?
O4 C14 1.270(4) . ?
O5 C21 1.255(4) . ?
O2 C1 1.268(4) . ?
O6 C21 1.270(4) . ?
O3 C14 1.237(4) . ?
O1 C1 1.240(4) . ?
N1 C22 1.336(4) . ?
N1 C26 1.340(5) . ?
C21 C15 1.484(4) . ?
C11 C12 1.386(5) . ?
C11 C14 1.504(4) . ?
C11 C10 1.393(5) . ?
C15 C16 1.390(5) . ?
C15 C20 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(4) . ?
C1 C2 1.495(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C5 C8 1.487(5) . ?
C5 C6 1.372(5) . ?
C5 C4 1.405(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.380(5) . ?
C8 C13 1.391(5) . ?
C8 C9 1.401(5) . ?
C13 H13 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.396(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(5) . ?
C18 C18 1.487(7) 3 ?
C18 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C9 H9 0.9500 . ?
C24 C24 1.476(7) 3_656 ?
C24 C23 1.389(5) . ?
C24 C25 1.388(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.392(5) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C27 S1 1.625(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.473(7) . ?
S1 C30 1.642(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.296(7) . ?
C29 H29 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
O5 Co2 O5 175.79(12) 3_655 . ?
O3 Co2 O5 87.99(9) 6_755 . ?
O3 Co2 O5 89.02(9) 8_556 . ?
O3 Co2 O5 87.99(9) 8_556 3_655 ?
O3 Co2 O5 89.02(9) 6_755 3_655 ?
O3 Co2 O3 89.53(16) 6_755 8_556 ?
O1 Co2 O5 89.27(9) 3_655 . ?
O1 Co2 O5 93.78(9) 3_655 3_655 ?
O1 Co2 O5 93.78(9) . . ?
O1 Co2 O5 89.27(9) . 3_655 ?
O1 Co2 O3 91.77(13) 3_655 8_556 ?
O1 Co2 O3 176.95(10) . 8_556 ?
O1 Co2 O3 91.77(13) . 6_755 ?
O1 Co2 O3 176.95(10) 3_655 6_755 ?
O1 Co2 O1 87.07(17) . 3_655 ?
O5 Co1 O4 92.66(9) . 6_755 ?
O2 Co1 O4 123.13(11) . 6_755 ?
O2 Co1 O5 92.91(9) . . ?
O6 Co1 O4 125.63(11) . 6_755 ?
O6 Co1 O5 61.08(9) . . ?
O6 Co1 O2 106.07(11) . . ?
N1 Co1 O4 96.27(11) . 6_755 ?
N1 Co1 O5 159.03(12) . . ?
N1 Co1 O2 97.97(11) . . ?
N1 Co1 O6 98.54(12) . . ?
C21 Co1 O4 112.18(10) . 6_755 ?
C21 Co1 O5 30.35(10) . . ?
C21 Co1 O2 99.87(10) . . ?
C21 Co1 O6 30.76(10) . . ?
C21 Co1 N1 129.25(12) . . ?
C14 O4 Co1 125.2(2) . 6_765 ?
Co1 O5 Co2 107.88(10) . . ?
C21 O5 Co2 158.4(2) . . ?
C21 O5 Co1 86.25(19) . . ?
C1 O2 Co1 129.2(2) . . ?
C21 O6 Co1 93.8(2) . . ?
C14 O3 Co2 141.9(2) . 8_666 ?
C1 O1 Co2 136.9(2) . 3_655 ?
C22 N1 Co1 122.3(2) . . ?
C26 N1 Co1 119.1(3) . . ?
C26 N1 C22 117.9(3) . . ?
O5 C21 Co1 63.40(17) . . ?
O6 C21 Co1 55.42(17) . . ?
O6 C21 O5 118.7(3) . . ?
C15 C21 Co1 175.2(2) . . ?
C15 C21 O5 121.2(3) . . ?
C15 C21 O6 120.0(3) . . ?
C14 C11 C12 121.8(3) . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 C14 119.0(3) . . ?
C16 C15 C21 120.1(3) . . ?
C20 C15 C21 120.4(3) . . ?
C20 C15 C16 119.6(3) . . ?
H12 C12 C11 119.9(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9(2) . . ?
O1 C1 O2 125.6(3) . . ?
C2 C1 O2 117.0(3) . . ?
C2 C1 O1 117.4(3) . . ?
H16 C16 C15 119.8(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8(2) . . ?
O3 C14 O4 126.5(3) . . ?
C11 C14 O4 117.0(3) . . ?
C11 C14 O3 116.5(3) . . ?
C6 C5 C8 121.7(3) . . ?
C4 C5 C8 120.2(3) . . ?
C4 C5 C6 118.1(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 119.3(3) . . ?
C13 C8 C5 120.4(3) . . ?
C9 C8 C5 121.0(3) . . ?
C9 C8 C13 118.7(3) . . ?
C8 C13 C12 120.8(3) . . ?
H13 C13 C12 119.6(2) . . ?
H13 C13 C8 119.61(19) . . ?
H20 C20 C15 120.2(2) . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.2(2) . . ?
H10 C10 C11 119.63(19) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6(2) . . ?
H19 C19 C20 119.6(2) . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6(2) . . ?
C18 C18 C19 119.8(4) 3 . ?
C17 C18 C19 118.8(3) . . ?
C18 C17 C16 120.7(3) . . ?
H17 C17 C16 119.6(2) . . ?
H17 C17 C18 119.6(2) . . ?
C10 C9 C8 120.4(3) . . ?
H9 C9 C8 119.8(2) . . ?
H9 C9 C10 119.8(2) . . ?
C25 C24 C23 117.8(4) . . ?
H7 C7 C2 119.8(2) . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8(2) . . ?
C7 C6 C5 121.4(3) . . ?
H6 C6 C5 119.3(2) . . ?
H6 C6 C7 119.3(2) . . ?
H4 C4 C5 119.6(2) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6(2) . . ?
C4 C3 C2 120.0(3) . . ?
H3 C3 C2 120.0(2) . . ?
H3 C3 C4 120.0(2) . . ?
H22 C22 N1 118.6(2) . . ?
C23 C22 N1 122.9(4) . . ?
C23 C22 H22 118.6(2) . . ?
C22 C23 C24 119.1(4) . . ?
H23 C23 C24 120.5(2) . . ?
H23 C23 C22 120.5(2) . . ?
H26 C26 N1 118.6(2) . . ?
C25 C26 N1 122.8(4) . . ?
C25 C26 H26 118.6(3) . . ?
C26 C25 C24 119.5(4) . . ?
H25 C25 C24 120.3(2) . . ?
H25 C25 C26 120.3(3) . . ?
C28 C27 H27 128.4(4) . . ?
S1 C27 H27 128.4(4) . . ?
S1 C27 C28 103.1(6) . . ?
H28 C28 C27 123.4(4) . . ?
C29 C28 C27 113.2(7) . . ?
C29 C28 H28 123.4(5) . . ?
C30 S1 C27 103.1(5) . . ?
H30 C30 S1 127.1(3) . . ?
C29 C30 S1 105.9(6) . . ?
C29 C30 H30 127.1(5) . . ?
C30 C29 C28 114.2(7) . . ?
H29 C29 C28 122.9(5) . . ?
H29 C29 C30 122.9(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
Co2 O5 C21 Co1 -132.0(7) . . . . ?
Co2 O5 C21 Co1 -132.0(7) 3_655 . . . ?
Co2 O5 C21 O6 -135.4(6) . . . . ?
Co2 O5 C21 O6 -135.4(6) 3_655 . . . ?
Co2 O5 C21 C15 46.7(6) . . . . ?
Co2 O5 C21 C15 46.7(6) 3_655 . . . ?
Co2 O3 C14 O4 20.3(5) 8_666 . . . ?
Co2 O3 C14 O4 20.3(5) 6_765 . . . ?
Co2 O3 C14 C11 -160.8(4) 6_765 . . . ?
Co2 O3 C14 C11 -160.8(4) 8_666 . . . ?
Co2 O1 C1 O2 26.7(4) 3_655 . . . ?
Co2 O1 C1 O2 26.7(4) . . . . ?
Co2 O1 C1 C2 -154.7(4) . . . . ?
Co2 O1 C1 C2 -154.7(4) 3_655 . . . ?
Co1 O4 C14 O3 3.9(3) 6_765 . . . ?
Co1 O4 C14 C11 -175.0(3) 6_765 . . . ?
Co1 O5 C21 O6 -3.4(2) . . . . ?
Co1 O5 C21 C15 178.67(17) . . . . ?
Co1 O2 C1 O1 4.3(3) . . . . ?
Co1 O2 C1 C2 -174.3(3) . . . . ?
Co1 O6 C21 O5 3.7(2) . . . . ?
Co1 O6 C21 C15 -178.35(17) . . . . ?
Co1 N1 C22 C23 -170.4(3) . . . . ?
Co1 N1 C26 C25 172.2(4) . . . . ?
O4 C14 C11 C12 1.1(4) . . . . ?
O4 C14 C11 C10 -178.8(3) . . . . ?
O5 C21 C15 C16 -175.8(3) . . . . ?
O5 C21 C15 C20 6.0(4) . . . . ?
O2 C1 C2 C7 -5.5(4) . . . . ?
O2 C1 C2 C3 172.6(3) . . . . ?
O6 C21 C15 C16 6.3(4) . . . . ?
O6 C21 C15 C20 -171.9(3) . . . . ?
O3 C14 C11 C12 -177.9(3) . . . . ?
O3 C14 C11 C10 2.1(4) . . . . ?
O1 C1 C2 C7 175.8(3) . . . . ?
O1 C1 C2 C3 -6.1(4) . . . . ?
N1 C22 C23 C24 -0.6(5) . . . . ?
N1 C26 C25 C24 -2.3(6) . . . . ?
C21 C15 C16 C17 -176.0(4) . . . . ?
C21 C15 C20 C19 176.6(4) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C11 C10 C9 C8 -0.0(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C15 C20 C19 C18 -0.4(5) . . . . ?
C12 C13 C8 C5 179.4(4) . . . . ?
C12 C13 C8 C9 -0.4(5) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C16 C17 C18 C18 176.4(3) . . . 3 ?
C5 C8 C9 C10 -179.4(4) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C5 C4 C3 C2 0.4(5) . . . . ?
C20 C19 C18 C18 -175.9(3) . . . 3 ?
C20 C19 C18 C17 1.8(5) . . . . ?
C19 C18 C18 C19 143.85(10) . . 3 3 ?
C19 C18 C18 C17 -33.8(5) . . 3 3 ?
C24 C24 C23 C22 179.7(5) 3_656 . . . ?
C24 C24 C25 C26 -178.3(5) 3_656 . . . ?
C27 C28 C29 C30 -8.0(10) . . . . ?
C27 S1 C30 C29 -0.4(7) . . . . ?
C28 C29 C30 S1 4.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 244 electrons were 
found in a volume of 1544Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.4[C4H4S] per Asymmetric Unit 
which account for 246 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.086 772.1 121.8 '2.8 C4H4S'
2 0.500 0.500 -0.711 772.1 121.8 '2.8 C4H4S'
3 0.181 0.285 0.323 7.1 0.0 ?
4 0.181 0.715 0.823 7.1 0.5 ?
5 0.319 0.215 0.823 7.1 0.0 ?
6 0.319 0.785 0.323 7.1 0.0 ?
7 0.681 0.215 0.677 7.1 0.5 ?
8 0.681 0.785 0.177 7.1 0.5 ?
9 0.819 0.285 0.177 7.1 0.0 ?
10 0.819 0.715 0.677 7.1 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.800
_oxdiff_exptl_absorpt_empirical_full_min 0.600
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C28 C27 1 1.3000 0.0100 -0.0862
C28 C29 1 1.4000 0.0100 -0.0728
S1 C27 1 1.7000 0.0100 0.0747
S1 C30 1 1.7000 0.0100 0.0582
C30 C29 1 1.3000 0.0100 0.0037

