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

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

data_TMP
_database_code_depnum_ccdc_archive 'CCDC 2279260'
loop_
_audit_author_name
_audit_author_address
'Sebastian Suarez'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2023-08-03 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Co0.51 N4 O12 S3 Zn1.49'
_chemical_formula_weight         934.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   19.4449(4)
_cell_length_b                   14.3870(3)
_cell_length_c                   13.5165(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.473(2)
_cell_angle_gamma                90
_cell_volume                     3626.09(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4073
_cell_measurement_theta_max      71.5374
_cell_measurement_theta_min      4.7573
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             1906
_exptl_transmission_factor_min   0.13
_exptl_transmission_factor_max   0.19
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.466
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19602
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.571
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4389
_reflns_number_gt                3700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+2.7546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4389
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20943(2) 0.16466(2) 0.03610(2) 0.01667(9) Uani 0.253(11) 1 d . . P . .
Zn1 Zn 0.20943(2) 0.16466(2) 0.03610(2) 0.01667(9) Uani 0.747(11) 1 d . . P . .
S1A S 0.17287(3) 0.18705(3) 0.20971(4) 0.02282(13) Uani 1 1 d . . . . .
O1A O 0.30024(7) 0.11816(9) 0.14163(10) 0.0238(3) Uani 1 1 d . . . . .
O2A O 0.36365(7) 0.06514(11) 0.29324(10) 0.0311(3) Uani 1 1 d . . . . .
O3A O 0.23726(7) 0.30527(9) 0.07093(10) 0.0199(3) Uani 1 1 d . . . . .
O4A O 0.29061(8) 0.40346(10) 0.19716(11) 0.0332(4) Uani 1 1 d . . . . .
C1A C 0.30896(10) 0.10288(13) 0.23575(14) 0.0213(4) Uani 1 1 d . . . . .
C2A C 0.25108(11) 0.12761(14) 0.28719(15) 0.0264(4) Uani 1 1 d . . . . .
H2AA H 0.272772 0.166075 0.346808 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.235430 0.070577 0.312411 0.032 Uiso 1 1 calc R U . . .
C3A C 0.19863(11) 0.30776(14) 0.22398(16) 0.0266(4) Uani 1 1 d . . . . .
H3AA H 0.155303 0.345072 0.205570 0.032 Uiso 1 1 calc R U . . .
H3AB H 0.222527 0.319233 0.296295 0.032 Uiso 1 1 calc R U . . .
C4A C 0.24742(10) 0.34198(12) 0.16110(15) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.10135(8) 0.19188(10) -0.04866(12) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.17037(8) 0.02886(10) 0.00061(12) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.06772(11) 0.27283(13) -0.06946(16) 0.0254(4) Uani 1 1 d . . . . .
H1A H 0.093887 0.327190 -0.049665 0.030 Uiso 1 1 calc R U . . .
C2 C -0.00546(11) 0.27960(15) -0.11994(17) 0.0305(5) Uani 1 1 d . . . . .
H2A H -0.027375 0.337546 -0.132916 0.037 Uiso 1 1 calc R U . . .
C3 C -0.04476(10) 0.20024(15) -0.15023(16) 0.0272(4) Uani 1 1 d . . . . .
H3A H -0.093522 0.203962 -0.184038 0.033 Uiso 1 1 calc R U . . .
C4 C -0.01090(10) 0.11313(13) -0.12985(14) 0.0208(4) Uani 1 1 d . . . . .
C5 C -0.04744(10) 0.02660(15) -0.15857(15) 0.0262(4) Uani 1 1 d . . . . .
H5A H -0.096375 0.026453 -0.191796 0.031 Uiso 1 1 calc R U . . .
C6 C -0.01175(11) -0.05465(15) -0.13803(15) 0.0264(4) Uani 1 1 d . . . . .
H6A H -0.036433 -0.109992 -0.158376 0.032 Uiso 1 1 calc R U . . .
C7 C 0.06347(11) -0.05762(13) -0.08547(14) 0.0216(4) Uani 1 1 d . . . . .
C8 C 0.10276(12) -0.14035(14) -0.06148(16) 0.0276(5) Uani 1 1 d . . . . .
H8A H 0.080794 -0.197283 -0.082441 0.033 Uiso 1 1 calc R U . . .
C9 C 0.17339(12) -0.13666(14) -0.00722(16) 0.0284(5) Uani 1 1 d . . . . .
H9A H 0.199965 -0.191113 0.009123 0.034 Uiso 1 1 calc R U . . .
C10 C 0.20574(11) -0.05054(13) 0.02381(15) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.253737 -0.048994 0.062036 0.029 Uiso 1 1 calc R U . . .
C11 C 0.10021(10) 0.02607(12) -0.05404(13) 0.0177(4) Uani 1 1 d . . . . .
C12 C 0.06280(9) 0.11292(12) -0.07850(13) 0.0174(4) Uani 1 1 d . . . . .
S1B S 0.000000 0.61851(5) -0.250000 0.02918(18) Uani 1 2 d S T P . .
O1B O 0.09460(9) 0.50957(11) 0.02035(11) 0.0343(4) Uani 1 1 d D . . . .
H1B H 0.1145(12) 0.5295(16) 0.0776(10) 0.041 Uiso 1 1 d D U . . .
O2B O 0.11712(10) 0.64467(11) -0.04478(13) 0.0446(5) Uani 1 1 d . . . . .
C1B C 0.08764(11) 0.57051(13) -0.05471(15) 0.0247(4) Uani 1 1 d . . . . .
C2B C 0.04038(11) 0.53188(13) -0.15387(15) 0.0263(4) Uani 1 1 d . . . . .
H2BA H 0.002463 0.495807 -0.138692 0.032 Uiso 1 1 calc R U . . .
H2BB H 0.068543 0.489831 -0.182855 0.032 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 O1A 2.0424(13) . ?
Co1 O3A 2.0506(13) 7 ?
Co1 N2 2.1017(15) . ?
Co1 O3A 2.1125(13) . ?
Co1 N1 2.1254(15) . ?
Co1 S1A 2.6574(5) . ?
S1A C2A 1.799(2) . ?
S1A C3A 1.803(2) . ?
O1A C1A 1.254(2) . ?
O2A C1A 1.249(2) . ?
O3A C4A 1.291(2) . ?
O4A C4A 1.222(2) . ?
C1A C2A 1.523(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.524(3) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
N1 C1 1.326(2) . ?
N1 C12 1.358(2) . ?
N2 C10 1.324(2) . ?
N2 C11 1.355(2) . ?
C1 C2 1.396(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.406(3) . ?
C3 H3A 0.9300 . ?
C4 C12 1.404(2) . ?
C4 C5 1.431(3) . ?
C5 C6 1.347(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.434(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.402(3) . ?
C7 C11 1.403(2) . ?
C8 C9 1.362(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.399(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.436(3) . ?
S1B C2B 1.811(2) 2_554 ?
S1B C2B 1.811(2) . ?
O1B C1B 1.318(2) . ?
O1B H1B 0.813(10) . ?
O2B C1B 1.201(2) . ?
C1B C2B 1.500(3) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?

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
O1A Co1 O3A 92.97(5) . 7 ?
O1A Co1 N2 92.28(6) . . ?
O3A Co1 N2 104.91(6) 7 . ?
O1A Co1 O3A 92.40(5) . . ?
O3A Co1 O3A 78.83(5) 7 . ?
N2 Co1 O3A 173.84(6) . . ?
O1A Co1 N1 164.52(6) . . ?
O3A Co1 N1 101.61(6) 7 . ?
N2 Co1 N1 79.06(6) . . ?
O3A Co1 N1 95.47(5) . . ?
O1A Co1 S1A 79.50(4) . . ?
O3A Co1 S1A 155.88(4) 7 . ?
N2 Co1 S1A 98.30(4) . . ?
O3A Co1 S1A 78.63(4) . . ?
N1 Co1 S1A 88.99(4) . . ?
C2A S1A C3A 103.43(10) . . ?
C2A S1A Co1 93.59(7) . . ?
C3A S1A Co1 94.33(7) . . ?
C1A O1A Co1 127.39(13) . . ?
C4A O3A Co1 127.38(12) . 7 ?
C4A O3A Co1 124.26(12) . . ?
Co1 O3A Co1 101.17(5) 7 . ?
O2A C1A O1A 123.61(18) . . ?
O2A C1A C2A 115.24(17) . . ?
O1A C1A C2A 121.14(16) . . ?
C1A C2A S1A 117.21(14) . . ?
C1A C2A H2AA 108.0 . . ?
S1A C2A H2AA 108.0 . . ?
C1A C2A H2AB 108.0 . . ?
S1A C2A H2AB 108.0 . . ?
H2AA C2A H2AB 107.2 . . ?
C4A C3A S1A 116.72(14) . . ?
C4A C3A H3AA 108.1 . . ?
S1A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
S1A C3A H3AB 108.1 . . ?
H3AA C3A H3AB 107.3 . . ?
O4A C4A O3A 125.21(18) . . ?
O4A C4A C3A 118.53(17) . . ?
O3A C4A C3A 116.20(16) . . ?
C1 N1 C12 118.31(16) . . ?
C1 N1 Co1 128.97(13) . . ?
C12 N1 Co1 112.59(12) . . ?
C10 N2 C11 118.59(16) . . ?
C10 N2 Co1 128.17(13) . . ?
C11 N2 Co1 113.24(11) . . ?
N1 C1 C2 122.54(18) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.51(19) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.57(18) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C12 C4 C3 117.02(17) . . ?
C12 C4 C5 119.40(18) . . ?
C3 C4 C5 123.58(18) . . ?
C6 C5 C4 120.77(18) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 121.41(18) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C11 117.47(18) . . ?
C8 C7 C6 123.52(18) . . ?
C11 C7 C6 119.00(18) . . ?
C9 C8 C7 119.44(18) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.67(19) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 122.25(19) . . ?
N2 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
N2 C11 C7 122.54(17) . . ?
N2 C11 C12 117.74(16) . . ?
C7 C11 C12 119.71(16) . . ?
N1 C12 C4 123.04(17) . . ?
N1 C12 C11 117.29(16) . . ?
C4 C12 C11 119.66(16) . . ?
C2B S1B C2B 93.02(13) 2_554 . ?
C1B O1B H1B 114.5(18) . . ?
O2B C1B O1B 124.29(19) . . ?
O2B C1B C2B 125.53(19) . . ?
O1B C1B C2B 110.13(16) . . ?
C1B C2B S1B 114.65(14) . . ?
C1B C2B H2BA 108.6 . . ?
S1B C2B H2BA 108.6 . . ?
C1B C2B H2BB 108.6 . . ?
S1B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_TMP_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2279262'
loop_
_audit_author_name
_audit_author_address
'Sebastian Suarez'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2023-08-03 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Co1.11 N4 O12 S3 Zn0.89'
_chemical_formula_weight         930.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   19.3669(8)
_cell_length_b                   14.3494(5)
_cell_length_c                   13.5022(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.231(4)
_cell_angle_gamma                90
_cell_volume                     3602.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3824
_cell_measurement_theta_max      71.8027
_cell_measurement_theta_min      4.7782
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1899
_exptl_transmission_factor_min   0.12
_exptl_transmission_factor_max   0.18
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38617
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.662
_diffrn_reflns_theta_max         29.210
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4610
_reflns_number_gt                4174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+2.7546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4610
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20897(2) 0.16636(2) 0.03860(2) 0.01684(7) Uani 0.555(9) 1 d . . P . .
Zn1 Zn 0.20897(2) 0.16636(2) 0.03860(2) 0.01684(7) Uani 0.445(9) 1 d . . P . .
S1A S 0.17264(2) 0.18855(3) 0.20911(3) 0.02213(9) Uani 1 1 d . . . . .
O1A O 0.29996(5) 0.11841(7) 0.14176(7) 0.0237(2) Uani 1 1 d . . . . .
O2A O 0.36335(5) 0.06521(8) 0.29341(8) 0.0308(2) Uani 1 1 d . . . . .
O3A O 0.23849(5) 0.30582(7) 0.07132(7) 0.0201(2) Uani 1 1 d . . . . .
O4A O 0.29027(6) 0.40569(8) 0.19645(8) 0.0324(3) Uani 1 1 d . . . . .
C1A C 0.30883(7) 0.10324(10) 0.23622(10) 0.0205(3) Uani 1 1 d . . . . .
C2A C 0.25083(8) 0.12920(11) 0.28745(10) 0.0259(3) Uani 1 1 d . . . . .
H2AA H 0.272575 0.168362 0.346487 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.234921 0.072516 0.313502 0.031 Uiso 1 1 calc R U . . .
C3A C 0.19830(8) 0.30952(10) 0.22340(11) 0.0258(3) Uani 1 1 d . . . . .
H3AA H 0.154835 0.346873 0.204772 0.031 Uiso 1 1 calc R U . . .
H3AB H 0.221943 0.321091 0.295727 0.031 Uiso 1 1 calc R U . . .
C4A C 0.24750(7) 0.34364(9) 0.16088(10) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.10111(6) 0.19298(8) -0.04764(8) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.17050(6) 0.03033(8) 0.00158(8) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.06744(8) 0.27399(10) -0.06867(11) 0.0250(3) Uani 1 1 d . . . . .
H1A H 0.093510 0.328569 -0.048655 0.030 Uiso 1 1 calc R U . . .
C2 C -0.00604(8) 0.28042(11) -0.12001(12) 0.0301(3) Uani 1 1 d . . . . .
H2A H -0.028110 0.338430 -0.133299 0.036 Uiso 1 1 calc R U . . .
C3 C -0.04507(8) 0.20096(12) -0.15043(11) 0.0276(3) Uani 1 1 d . . . . .
H3A H -0.093886 0.204514 -0.184509 0.033 Uiso 1 1 calc R U . . .
C4 C -0.01103(7) 0.11408(10) -0.12993(10) 0.0208(3) Uani 1 1 d . . . . .
C5 C -0.04758(7) 0.02698(11) -0.15884(10) 0.0260(3) Uani 1 1 d . . . . .
H5A H -0.096588 0.026583 -0.192205 0.031 Uiso 1 1 calc R U . . .
C6 C -0.01150(8) -0.05404(11) -0.13808(11) 0.0263(3) Uani 1 1 d . . . . .
H6A H -0.036026 -0.109638 -0.158529 0.032 Uiso 1 1 calc R U . . .
C7 C 0.06370(8) -0.05691(10) -0.08528(10) 0.0215(3) Uani 1 1 d . . . . .
C8 C 0.10324(9) -0.13954(10) -0.06124(11) 0.0276(3) Uani 1 1 d . . . . .
H8A H 0.081447 -0.196702 -0.082336 0.033 Uiso 1 1 calc R U . . .
C9 C 0.17420(9) -0.13551(11) -0.00645(11) 0.0285(3) Uani 1 1 d . . . . .
H9A H 0.201013 -0.189950 0.010054 0.034 Uiso 1 1 calc R U . . .
C10 C 0.20612(8) -0.04909(10) 0.02455(11) 0.0246(3) Uani 1 1 d . . . . .
H10A H 0.254189 -0.047288 0.062742 0.029 Uiso 1 1 calc R U . . .
C11 C 0.10032(7) 0.02701(9) -0.05346(9) 0.0170(2) Uani 1 1 d . . . . .
C12 C 0.06268(7) 0.11388(9) -0.07795(9) 0.0175(3) Uani 1 1 d . . . . .
S1B S 0.000000 0.61907(4) -0.250000 0.02805(13) Uani 1 2 d S T P . .
O1B O 0.09492(6) 0.51011(8) 0.02006(8) 0.0334(3) Uani 1 1 d D . . . .
H1B H 0.1148(10) 0.5322(13) 0.0765(9) 0.040 Uiso 1 1 d D U . . .
O2B O 0.11771(7) 0.64532(8) -0.04541(10) 0.0432(3) Uani 1 1 d . . . . .
C1B C 0.08782(8) 0.57103(10) -0.05502(11) 0.0240(3) Uani 1 1 d . . . . .
C2B C 0.04018(8) 0.53217(10) -0.15410(11) 0.0251(3) Uani 1 1 d . . . . .
H2BA H 0.002053 0.496282 -0.138576 0.030 Uiso 1 1 calc R U . . .
H2BB H 0.068269 0.489777 -0.183274 0.030 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 O1A 2.0363(9) . ?
Co1 O3A 2.0595(9) 7 ?
Co1 O3A 2.0942(10) . ?
Co1 N2 2.0993(11) . ?
Co1 N1 2.1227(11) . ?
Co1 S1A 2.6081(4) . ?
S1A C2A 1.8005(15) . ?
S1A C3A 1.8010(15) . ?
O1A C1A 1.2573(16) . ?
O2A C1A 1.2462(16) . ?
O3A C4A 1.2920(16) . ?
O4A C4A 1.2196(17) . ?
C1A C2A 1.521(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.520(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
N1 C1 1.3242(18) . ?
N1 C12 1.3563(17) . ?
N2 C10 1.3234(18) . ?
N2 C11 1.3554(17) . ?
C1 C2 1.401(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.366(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(2) . ?
C3 H3A 0.9300 . ?
C4 C12 1.4036(18) . ?
C4 C5 1.436(2) . ?
C5 C6 1.345(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.432(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.399(2) . ?
C7 C11 1.4026(18) . ?
C8 C9 1.368(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.4352(18) . ?
S1B C2B 1.8094(14) . ?
S1B C2B 1.8094(14) 2_554 ?
O1B C1B 1.3164(18) . ?
O1B H1B 0.816(9) . ?
O2B C1B 1.2026(18) . ?
C1B C2B 1.5040(19) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?

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
O1A Co1 O3A 92.93(4) . 7 ?
O1A Co1 O3A 92.61(4) . . ?
O3A Co1 O3A 78.82(4) 7 . ?
O1A Co1 N2 91.74(4) . . ?
O3A Co1 N2 102.86(4) 7 . ?
O3A Co1 N2 175.25(4) . . ?
O1A Co1 N1 165.20(4) . . ?
O3A Co1 N1 100.28(4) 7 . ?
O3A Co1 N1 96.46(4) . . ?
N2 Co1 N1 78.89(4) . . ?
O1A Co1 S1A 80.38(3) . . ?
O3A Co1 S1A 157.22(3) 7 . ?
O3A Co1 S1A 79.76(3) . . ?
N2 Co1 S1A 99.11(3) . . ?
N1 Co1 S1A 89.73(3) . . ?
C2A S1A C3A 103.38(7) . . ?
C2A S1A Co1 94.06(5) . . ?
C3A S1A Co1 94.46(5) . . ?
C1A O1A Co1 126.81(9) . . ?
C4A O3A Co1 128.93(9) . 7 ?
C4A O3A Co1 123.80(8) . . ?
Co1 O3A Co1 101.18(4) 7 . ?
O2A C1A O1A 123.80(13) . . ?
O2A C1A C2A 115.52(12) . . ?
O1A C1A C2A 120.66(12) . . ?
C1A C2A S1A 117.09(9) . . ?
C1A C2A H2AA 108.0 . . ?
S1A C2A H2AA 108.0 . . ?
C1A C2A H2AB 108.0 . . ?
S1A C2A H2AB 108.0 . . ?
H2AA C2A H2AB 107.3 . . ?
C4A C3A S1A 116.62(10) . . ?
C4A C3A H3AA 108.1 . . ?
S1A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
S1A C3A H3AB 108.1 . . ?
H3AA C3A H3AB 107.3 . . ?
O4A C4A O3A 125.06(13) . . ?
O4A C4A C3A 118.60(12) . . ?
O3A C4A C3A 116.29(12) . . ?
C1 N1 C12 118.31(11) . . ?
C1 N1 Co1 128.73(9) . . ?
C12 N1 Co1 112.82(9) . . ?
C10 N2 C11 118.39(12) . . ?
C10 N2 Co1 128.16(9) . . ?
C11 N2 Co1 113.45(9) . . ?
N1 C1 C2 122.35(14) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.60(14) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.53(13) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C12 117.21(13) . . ?
C3 C4 C5 123.49(13) . . ?
C12 C4 C5 119.30(13) . . ?
C6 C5 C4 120.53(13) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C7 121.69(13) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C8 C7 C11 117.34(13) . . ?
C8 C7 C6 123.65(13) . . ?
C11 C7 C6 118.99(13) . . ?
C9 C8 C7 119.44(13) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.56(14) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 122.43(13) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N2 C11 C7 122.80(12) . . ?
N2 C11 C12 117.57(11) . . ?
C7 C11 C12 119.62(12) . . ?
N1 C12 C4 123.01(12) . . ?
N1 C12 C11 117.18(11) . . ?
C4 C12 C11 119.81(12) . . ?
C2B S1B C2B 92.87(9) . 2_554 ?
C1B O1B H1B 112.4(14) . . ?
O2B C1B O1B 124.20(13) . . ?
O2B C1B C2B 125.58(14) . . ?
O1B C1B C2B 110.17(12) . . ?
C1B C2B S1B 114.53(10) . . ?
C1B C2B H2BA 108.6 . . ?
S1B C2B H2BA 108.6 . . ?
C1B C2B H2BB 108.6 . . ?
S1B C2B H2BB 108.6 . . ?
H2BA C2B H2BB 107.6 . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_TMP_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2279261'
loop_
_audit_author_name
_audit_author_address
'Sebastian Suarez'
;Universidad de Buenos Aires
Argentina
;
_audit_update_record             
;
2023-08-03 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 Co2 N4 O12 S3'
_chemical_formula_weight         924.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   19.3064(7)
_cell_length_b                   14.3531(5)
_cell_length_c                   13.5255(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.974(5)
_cell_angle_gamma                90
_cell_volume                     3603.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3278
_cell_measurement_theta_max      72.1040
_cell_measurement_theta_min      4.7970
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   0.10
_exptl_transmission_factor_max   0.25
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30895
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.532
_diffrn_reflns_theta_max         28.883
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4449
_reflns_number_gt                3718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4449
_refine_ls_number_parameters     261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_restrained_S_all      1.389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20806(2) 0.16962(2) 0.04295(2) 0.01845(9) Uani 1 1 d . . . . .
S1A S 0.17234(2) 0.19076(3) 0.20770(4) 0.02348(12) Uani 1 1 d . . . . .
O1A O 0.29946(7) 0.11832(9) 0.14194(10) 0.0250(3) Uani 1 1 d . . . . .
O2A O 0.36267(7) 0.06522(10) 0.29338(10) 0.0321(3) Uani 1 1 d . . . . .
O3A O 0.24057(7) 0.30640(9) 0.07226(10) 0.0209(3) Uani 1 1 d . . . . .
O4A O 0.28982(8) 0.40902(10) 0.19528(11) 0.0332(3) Uani 1 1 d . . . . .
C1A C 0.30838(10) 0.10371(13) 0.23646(15) 0.0231(4) Uani 1 1 d . . . . .
C2A C 0.25005(11) 0.13113(14) 0.28718(15) 0.0277(4) Uani 1 1 d . . . . .
H2AA H 0.271803 0.170692 0.345619 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.233567 0.075033 0.313682 0.033 Uiso 1 1 calc R U . . .
C3A C 0.19811(11) 0.31195(13) 0.22216(16) 0.0280(5) Uani 1 1 d . . . . .
H3AA H 0.154585 0.349310 0.202970 0.034 Uiso 1 1 calc R U . . .
H3AB H 0.221128 0.323571 0.294398 0.034 Uiso 1 1 calc R U . . .
C4A C 0.24827(10) 0.34604(12) 0.16072(14) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.10104(8) 0.19475(11) -0.04561(12) 0.0206(3) Uani 1 1 d . . . . .
N2 N 0.17059(8) 0.03304(10) 0.00293(11) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.06710(10) 0.27579(14) -0.06719(16) 0.0272(4) Uani 1 1 d . . . . .
H1A H 0.092937 0.330423 -0.046585 0.033 Uiso 1 1 calc R U . . .
C2 C -0.00623(11) 0.28208(15) -0.11989(16) 0.0324(5) Uani 1 1 d . . . . .
H2A H -0.028310 0.340027 -0.133895 0.039 Uiso 1 1 calc R U . . .
C3 C -0.04502(10) 0.20257(15) -0.15050(16) 0.0295(5) Uani 1 1 d . . . . .
H3A H -0.093787 0.206074 -0.184992 0.035 Uiso 1 1 calc R U . . .
C4 C -0.01113(9) 0.11590(13) -0.12981(14) 0.0227(4) Uani 1 1 d . . . . .
C5 C -0.04722(11) 0.02862(15) -0.15872(15) 0.0287(5) Uani 1 1 d . . . . .
H5A H -0.096205 0.027964 -0.192413 0.034 Uiso 1 1 calc R U . . .
C6 C -0.01091(11) -0.05249(15) -0.13758(15) 0.0293(5) Uani 1 1 d . . . . .
H6A H -0.035312 -0.108170 -0.157910 0.035 Uiso 1 1 calc R U . . .
C7 C 0.06415(10) -0.05500(13) -0.08471(14) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.10430(12) -0.13755(14) -0.06050(16) 0.0301(5) Uani 1 1 d . . . . .
H8A H 0.082883 -0.194924 -0.081422 0.036 Uiso 1 1 calc R U . . .
C9 C 0.17501(12) -0.13265(14) -0.00600(16) 0.0293(5) Uani 1 1 d . . . . .
H9A H 0.202242 -0.186800 0.010163 0.035 Uiso 1 1 calc R U . . .
C10 C 0.20639(11) -0.04634(13) 0.02542(15) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.254430 -0.044399 0.063734 0.030 Uiso 1 1 calc R U . . .
C11 C 0.10050(10) 0.02895(12) -0.05257(13) 0.0184(4) Uani 1 1 d . . . . .
C12 C 0.06271(9) 0.11561(12) -0.07685(14) 0.0188(4) Uani 1 1 d . . . . .
S1B S 0.000000 0.62041(5) -0.250000 0.03225(18) Uani 1 2 d S T P . .
O1B O 0.09510(8) 0.51147(11) 0.01987(11) 0.0351(4) Uani 1 1 d D . . . .
H1B H 0.1169(11) 0.5286(16) 0.0760(10) 0.042 Uiso 1 1 d D U . . .
O2B O 0.11879(9) 0.64645(11) -0.04580(13) 0.0467(4) Uani 1 1 d . . . . .
C1B C 0.08835(11) 0.57241(13) -0.05542(16) 0.0276(4) Uani 1 1 d . . . . .
C2B C 0.04079(11) 0.53378(14) -0.15371(15) 0.0288(5) Uani 1 1 d . . . . .
H2BA H 0.002699 0.497768 -0.137856 0.035 Uiso 1 1 calc R U . . .
H2BB H 0.069001 0.491444 -0.182952 0.035 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 O1A 2.0366(13) . ?
Co1 O3A 2.0661(12) . ?
Co1 O3A 2.0931(12) 7 ?
Co1 N2 2.1080(15) . ?
Co1 N1 2.1147(15) . ?
Co1 S1A 2.5257(5) . ?
S1A C2A 1.803(2) . ?
S1A C3A 1.8050(19) . ?
O1A C1A 1.260(2) . ?
O2A C1A 1.246(2) . ?
O3A C4A 1.296(2) . ?
O4A C4A 1.214(2) . ?
C1A C2A 1.523(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C4A 1.520(3) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
N1 C1 1.327(2) . ?
N1 C12 1.358(2) . ?
N2 C10 1.324(2) . ?
N2 C11 1.356(2) . ?
C1 C2 1.402(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9300 . ?
C4 C12 1.408(2) . ?
C4 C5 1.435(3) . ?
C5 C6 1.348(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.429(3) . ?
C6 H6A 0.9300 . ?
C7 C11 1.402(2) . ?
C7 C8 1.404(3) . ?
C8 C9 1.363(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.393(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.434(3) . ?
S1B C2B 1.816(2) 2_554 ?
S1B C2B 1.816(2) . ?
O1B C1B 1.321(2) . ?
O1B H1B 0.799(9) . ?
O2B C1B 1.204(2) . ?
C1B C2B 1.499(3) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?

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
O1A Co1 O3A 93.15(5) . . ?
O1A Co1 O3A 92.67(5) . 7 ?
O3A Co1 O3A 78.78(5) . 7 ?
O1A Co1 N2 90.38(6) . . ?
O3A Co1 N2 176.04(5) . . ?
O3A Co1 N2 99.27(5) 7 . ?
O1A Co1 N1 165.64(5) . . ?
O3A Co1 N1 98.30(6) . . ?
O3A Co1 N1 98.02(5) 7 . ?
N2 Co1 N1 78.49(6) . . ?
O1A Co1 S1A 82.01(4) . . ?
O3A Co1 S1A 81.89(4) . . ?
O3A Co1 S1A 159.63(4) 7 . ?
N2 Co1 S1A 100.40(4) . . ?
N1 Co1 S1A 91.01(4) . . ?
C2A S1A C3A 103.50(10) . . ?
C2A S1A Co1 94.84(6) . . ?
C3A S1A Co1 94.44(6) . . ?
C1A O1A Co1 125.38(12) . . ?
C4A O3A Co1 123.09(11) . . ?
C4A O3A Co1 131.12(11) . 7 ?
Co1 O3A Co1 101.22(5) . 7 ?
O2A C1A O1A 123.90(17) . . ?
O2A C1A C2A 115.90(17) . . ?
O1A C1A C2A 120.18(17) . . ?
C1A C2A S1A 116.82(13) . . ?
C1A C2A H2AA 108.1 . . ?
S1A C2A H2AA 108.1 . . ?
C1A C2A H2AB 108.1 . . ?
S1A C2A H2AB 108.1 . . ?
H2AA C2A H2AB 107.3 . . ?
C4A C3A S1A 116.68(13) . . ?
C4A C3A H3AA 108.1 . . ?
S1A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
S1A C3A H3AB 108.1 . . ?
H3AA C3A H3AB 107.3 . . ?
O4A C4A O3A 125.33(17) . . ?
O4A C4A C3A 118.84(17) . . ?
O3A C4A C3A 115.78(16) . . ?
C1 N1 C12 118.08(16) . . ?
C1 N1 Co1 128.33(13) . . ?
C12 N1 Co1 113.41(12) . . ?
C10 N2 C11 117.93(16) . . ?
C10 N2 Co1 128.37(13) . . ?
C11 N2 Co1 113.71(11) . . ?
N1 C1 C2 122.45(19) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.56(19) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.73(18) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C12 117.20(17) . . ?
C3 C4 C5 123.87(18) . . ?
C12 C4 C5 118.93(17) . . ?
C6 C5 C4 120.73(18) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 121.62(18) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C11 C7 C8 117.11(18) . . ?
C11 C7 C6 119.06(18) . . ?
C8 C7 C6 123.82(18) . . ?
C9 C8 C7 119.27(18) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C8 C9 C10 119.84(19) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
N2 C10 C9 122.65(19) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C7 123.16(17) . . ?
N2 C11 C12 117.17(16) . . ?
C7 C11 C12 119.66(17) . . ?
N1 C12 C4 122.98(17) . . ?
N1 C12 C11 117.07(16) . . ?
C4 C12 C11 119.95(16) . . ?
C2B S1B C2B 93.58(13) 2_554 . ?
C1B O1B H1B 116.3(17) . . ?
O2B C1B O1B 124.0(2) . . ?
O2B C1B C2B 125.7(2) . . ?
O1B C1B C2B 110.19(17) . . ?
C1B C2B S1B 114.95(14) . . ?
C1B C2B H2BA 108.5 . . ?
S1B C2B H2BA 108.5 . . ?
C1B C2B H2BB 108.5 . . ?
S1B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?

_refine_diff_density_max         0.805
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069

