# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_comp_3
_database_code_depnum_ccdc_archive 'CCDC 1883574'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2021-06-28 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            'C20 H28 Co2 N4 O20'
_chemical_formula_weight         762.32

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.6054(3)
_cell_length_b                   9.5171(4)
_cell_length_c                   10.8397(7)
_cell_angle_alpha                94.828(4)
_cell_angle_beta                 94.349(5)
_cell_angle_gamma                105.697(8)
_cell_volume                     748.66(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3832
_cell_measurement_theta_min      2.236
_cell_measurement_theta_max      25.036

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3832
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_full        25.036
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.557
_diffrn_reflns_point_group_measured_fraction_full 0.557
_reflns_number_total             2938
_reflns_number_gt                2300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.147
_reflns_Friedel_fraction_max     0.143
_reflns_Friedel_fraction_full    0.143

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+1.0654P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.92(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2938
_refine_ls_number_parameters     392
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      0.993
_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 0.4561(4) 0.9958(4) 0.1740(3) 0.0295(3) Uani 1 1 d . U . . .
Co2 Co -0.0453(5) 1.9960(5) 0.6750(4) 0.0459(4) Uani 1 1 d . U . . .
O10 O 0.869(2) 0.1636(15) -0.2288(12) 0.054(4) Uani 1 1 d . U . . .
O11 O 0.9727(19) -0.0605(16) -0.1539(13) 0.055(4) Uani 1 1 d . U . . .
O2 O 0.4189(14) 1.0883(13) 0.0084(10) 0.030(2) Uani 1 1 d . U . . .
O8 O 0.4878(15) 0.8994(14) 0.3305(11) 0.035(3) Uani 1 1 d . U . . .
C9 C 0.040(2) 1.8387(19) 0.4627(17) 0.032(3) Uani 1 1 d . U . . .
N2 N 0.0788(19) 1.7533(17) 0.3782(14) 0.035(3) Uani 1 1 d . U . . .
H2N H 0.069189 1.776950 0.303662 0.042 Uiso 1 1 calc R U . . .
C8 C 0.349(2) 1.1925(18) 0.0194(15) 0.029(3) Uani 1 1 d . U . . .
C17 C 0.592(2) 0.7462(17) 0.1866(15) 0.0249(15) Uani 1 1 d . U . . .
C20 C 0.946(2) 0.0251(18) -0.0722(14) 0.0249(15) Uani 1 1 d . U . . .
N1 N 0.2553(19) 1.3559(16) 0.1749(13) 0.036(3) Uani 1 1 d . U . . .
H1N H 0.234034 1.396362 0.109475 0.044 Uiso 1 1 calc R U . . .
O9 O 0.6072(16) 0.7295(14) 0.4045(10) 0.040(3) Uani 1 1 d . U . . .
O3 O 0.2920(16) 1.2610(13) -0.0597(11) 0.040(3) Uani 1 1 d . U . . .
O7 O 0.5491(15) 0.8224(14) 0.1031(11) 0.030(2) Uani 1 1 d . U . . .
C10 C -0.026(2) 1.9714(19) 0.4074(15) 0.035(3) Uani 1 1 d . U . . .
C7 C 0.322(2) 1.2326(17) 0.1597(17) 0.028(2) Uani 1 1 d . U . . .
C18 C 0.563(2) 0.7949(19) 0.3179(16) 0.030(3) Uani 1 1 d . U . . .
C19 C 0.878(2) 0.1444(19) -0.1155(14) 0.030(3) Uani 1 1 d . U . . .
O5 O -0.0730(17) 2.0551(13) 0.4927(12) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.8314(15) 0.2363(14) -0.0287(12) 0.025(3) Uani 1 1 d . U . . .
H4N H 0.834638 0.212306 0.045986 0.030 Uiso 1 1 calc R U . . .
O4 O 0.0478(18) 1.8343(16) 0.5764(13) 0.046(3) Uani 1 1 d . U . . .
O1 O 0.3596(16) 1.1678(14) 0.2426(12) 0.035(3) Uani 1 1 d . U . . .
O2W O 0.7293(14) 1.1367(14) 0.2212(10) 0.032(3) Uani 1 1 d . U . . .
H2WA H 0.833094 1.118801 0.234695 0.048 Uiso 1 1 d R U . . .
H2WB H 0.735292 1.215073 0.269004 0.048 Uiso 1 1 d R U . . .
O1W O 0.1799(14) 0.8559(14) 0.1334(12) 0.036(3) Uani 1 1 d . U . . .
H1WB H 0.100803 0.901899 0.116361 0.053 Uiso 1 1 d R U . . .
H1WA H 0.150203 0.776076 0.085091 0.053 Uiso 1 1 d R U . . .
O12 O 0.9615(16) 0.0177(13) 0.0437(12) 0.037(3) Uani 1 1 d . U . . .
O6 O -0.0437(16) 1.9739(14) 0.2993(11) 0.036(3) Uani 1 1 d . U . . .
O4W O 0.216(2) 2.135(2) 0.7041(14) 0.078(5) Uani 1 1 d . U . . .
H4WA H 0.260536 2.186865 0.776460 0.116 Uiso 1 1 d R U . . .
H4WB H 0.303710 2.152724 0.659063 0.116 Uiso 1 1 d R U . . .
O3W O -0.314(2) 1.8553(18) 0.6502(13) 0.062(4) Uani 1 1 d . U . . .
H3WA H -0.351558 1.815146 0.560861 0.093 Uiso 1 1 d R U . . .
H3WB H -0.413409 1.870641 0.672802 0.093 Uiso 1 1 d R U . . .
N3 N 0.6579(16) 0.6395(15) 0.1683(12) 0.027(3) Uani 1 1 d . U . . .
H3N H 0.686902 0.604422 0.234970 0.032 Uiso 1 1 calc R U . . .
O5W O 0.430(3) 0.891(3) 0.8010(16) 0.166(12) Uani 1 1 d . . . . .
H5WA H 0.439693 0.946183 0.865754 0.249 Uiso 1 1 d R U . . .
H5WB H 0.332339 0.903750 0.730533 0.249 Uiso 1 1 d R U . . .
O7W O 0.7569(15) 0.2573(14) 0.4651(12) 0.090(4) Uani 1 1 d . . . . .
H7WA H 0.624826 0.258868 0.465335 0.135 Uiso 1 1 d R U . . .
H7WB H 0.761835 0.164668 0.455503 0.135 Uiso 1 1 d R U . . .
O8W O 0.503(3) 0.107(2) 0.5412(19) 0.147(10) Uani 1 1 d . . . . .
H8WA H 0.428122 0.014604 0.491773 0.220 Uiso 1 1 d R U . . .
H8WB H 0.589581 0.109963 0.605718 0.220 Uiso 1 1 d R U . . .
C6 C 0.220(3) 1.420(2) 0.2924(19) 0.046(2) Uani 1 1 d . U . . .
C2 C 0.135(2) 1.6261(19) 0.3911(15) 0.025(3) Uani 1 1 d . U . . .
C12 C 0.778(2) 0.369(2) -0.0445(17) 0.034(4) Uani 1 1 d . U . . .
C1 C 0.163(2) 1.5491(19) 0.2861(17) 0.033(3) Uani 1 1 d . U . . .
H1 H 0.144739 1.582072 0.209101 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7451(18) 0.4402(18) 0.0636(16) 0.023(3) Uani 1 1 d . U . . .
H11 H 0.758220 0.403166 0.139341 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6928(19) 0.5672(18) 0.0580(15) 0.0249(15) Uani 1 1 d . U . . .
C3 C 0.155(2) 1.574(2) 0.4982(16) 0.042(4) Uani 1 1 d . U . . .
H3 H 0.128521 1.621980 0.570103 0.051 Uiso 1 1 calc R U . . .
C5 C 0.237(2) 1.365(2) 0.4017(18) 0.046(2) Uani 1 1 d . U . . .
H5 H 0.261909 1.275433 0.406786 0.055 Uiso 1 1 calc R U . . .
C4 C 0.214(3) 1.449(2) 0.5058(19) 0.046(2) Uani 1 1 d . U . . .
H4 H 0.238711 1.420910 0.583858 0.055 Uiso 1 1 calc R U . . .
C15 C 0.675(3) 0.624(3) -0.0586(19) 0.059(4) Uani 1 1 d . U . . .
H15 H 0.632581 0.706210 -0.063567 0.070 Uiso 1 1 calc R U . . .
C13 C 0.757(3) 0.419(2) -0.1661(17) 0.055(5) Uani 1 1 d . U . . .
H13 H 0.766179 0.364900 -0.239628 0.066 Uiso 1 1 calc R U . . .
C14 C 0.721(4) 0.556(3) -0.1636(19) 0.073(5) Uani 1 1 d . U . . .
H14 H 0.727798 0.603105 -0.235658 0.088 Uiso 1 1 calc R U . . .
O6W O 0.2118(14) 0.576(2) 0.9695(10) 0.131(7) Uani 1 1 d . . . . .
H6WB H 0.344287 0.612531 0.958448 0.197 Uiso 1 1 d R U . . .
H6WA H 0.137397 0.606469 0.902968 0.197 Uiso 1 1 d 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 O8 2.024(13) . ?
Co1 O1 2.073(13) . ?
Co1 O7 2.078(13) . ?
Co1 O2 2.098(12) . ?
Co1 O2W 2.143(11) . ?
Co1 O1W 2.151(11) . ?
Co2 O11 1.979(14) 1_476 ?
Co2 O4W 2.052(16) . ?
Co2 O3W 2.103(15) . ?
Co2 O10 2.108(15) 1_476 ?
Co2 O4 2.107(15) . ?
Co2 O5 2.110(13) . ?
O10 C19 1.26(2) . ?
O11 C20 1.22(2) . ?
O2 C8 1.247(19) . ?
O8 C18 1.28(2) . ?
C9 O4 1.23(2) . ?
C9 N2 1.28(2) . ?
C9 C10 1.62(2) . ?
N2 C2 1.40(2) . ?
N2 H2N 0.8600 . ?
C8 O3 1.24(2) . ?
C8 C7 1.58(2) . ?
C17 N3 1.26(2) . ?
C17 O7 1.282(19) . ?
C17 C18 1.51(2) . ?
C20 O12 1.263(19) . ?
C20 C19 1.47(2) . ?
N1 C7 1.399(19) . ?
N1 C6 1.44(2) . ?
N1 H1N 0.8600 . ?
O9 C18 1.24(2) . ?
C10 O6 1.173(19) . ?
C10 O5 1.301(19) . ?
C7 O1 1.19(2) . ?
C19 N4 1.36(2) . ?
N4 C12 1.44(2) . ?
N4 H4N 0.8600 . ?
O2W H2WA 0.8565 . ?
O2W H2WB 0.8597 . ?
O1W H1WB 0.8522 . ?
O1W H1WA 0.8513 . ?
O4W H4WA 0.8827 . ?
O4W H4WB 0.8437 . ?
O3W H3WA 1.0013 . ?
O3W H3WB 0.8555 . ?
N3 C16 1.41(2) . ?
N3 H3N 0.8600 . ?
O5W H5WA 0.8286 . ?
O5W H5WB 1.0629 . ?
O7W H7WA 1.0089 . ?
O7W H7WB 0.8901 . ?
O8W H8WA 0.9939 . ?
O8W H8WB 0.9175 . ?
C6 C5 1.34(3) . ?
C6 C1 1.42(2) . ?
C2 C3 1.31(2) . ?
C2 C1 1.36(3) . ?
C12 C11 1.38(3) . ?
C12 C13 1.45(2) . ?
C1 H1 0.9300 . ?
C11 C16 1.38(2) . ?
C11 H11 0.9300 . ?
C16 C15 1.43(2) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C5 C4 1.38(3) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C15 C14 1.37(3) . ?
C15 H15 0.9300 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O6W H6WB 0.9932 . ?
O6W H6WA 0.9936 . ?

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
O8 Co1 O1 101.0(5) . . ?
O8 Co1 O7 79.6(5) . . ?
O1 Co1 O7 179.1(6) . . ?
O8 Co1 O2 178.0(7) . . ?
O1 Co1 O2 80.4(5) . . ?
O7 Co1 O2 99.0(5) . . ?
O8 Co1 O2W 88.2(4) . . ?
O1 Co1 O2W 88.0(5) . . ?
O7 Co1 O2W 92.8(5) . . ?
O2 Co1 O2W 93.3(4) . . ?
O8 Co1 O1W 90.4(5) . . ?
O1 Co1 O1W 90.8(5) . . ?
O7 Co1 O1W 88.5(5) . . ?
O2 Co1 O1W 88.1(4) . . ?
O2W Co1 O1W 177.9(6) . . ?
O11 Co2 O4W 91.2(6) 1_476 . ?
O11 Co2 O3W 87.5(6) 1_476 . ?
O4W Co2 O3W 178.4(8) . . ?
O11 Co2 O10 80.1(6) 1_476 1_476 ?
O4W Co2 O10 87.2(7) . 1_476 ?
O3W Co2 O10 91.7(6) . 1_476 ?
O11 Co2 O4 101.0(6) 1_476 . ?
O4W Co2 O4 91.1(7) . . ?
O3W Co2 O4 90.0(6) . . ?
O10 Co2 O4 178.0(8) 1_476 . ?
O11 Co2 O5 178.3(7) 1_476 . ?
O4W Co2 O5 90.3(6) . . ?
O3W Co2 O5 91.0(5) . . ?
O10 Co2 O5 99.1(5) 1_476 . ?
O4 Co2 O5 79.8(5) . . ?
C19 O10 Co2 107.5(12) . 1_634 ?
C20 O11 Co2 115.8(12) . 1_634 ?
C8 O2 Co1 114.5(11) . . ?
C18 O8 Co1 114.9(12) . . ?
O4 C9 N2 129.6(17) . . ?
O4 C9 C10 117.6(15) . . ?
N2 C9 C10 112.8(15) . . ?
C9 N2 C2 128.5(17) . . ?
C9 N2 H2N 115.8 . . ?
C2 N2 H2N 115.8 . . ?
O3 C8 O2 131.2(17) . . ?
O3 C8 C7 117.5(15) . . ?
O2 C8 C7 111.2(13) . . ?
N3 C17 O7 125.8(17) . . ?
N3 C17 C18 118.9(14) . . ?
O7 C17 C18 115.3(15) . . ?
O11 C20 O12 127.2(16) . . ?
O11 C20 C19 115.4(14) . . ?
O12 C20 C19 117.3(15) . . ?
C7 N1 C6 124.5(16) . . ?
C7 N1 H1N 117.8 . . ?
C6 N1 H1N 117.8 . . ?
C17 O7 Co1 113.5(12) . . ?
O6 C10 O5 127.7(17) . . ?
O6 C10 C9 119.0(15) . . ?
O5 C10 C9 113.0(14) . . ?
O1 C7 N1 124.6(17) . . ?
O1 C7 C8 123.4(15) . . ?
N1 C7 C8 112.0(14) . . ?
O9 C18 O8 124.8(18) . . ?
O9 C18 C17 118.9(16) . . ?
O8 C18 C17 116.2(14) . . ?
O10 C19 N4 121.5(16) . . ?
O10 C19 C20 120.6(15) . . ?
N4 C19 C20 117.9(14) . . ?
C10 O5 Co2 114.8(11) . . ?
C19 N4 C12 129.0(16) . . ?
C19 N4 H4N 115.5 . . ?
C12 N4 H4N 115.5 . . ?
C9 O4 Co2 114.7(11) . . ?
C7 O1 Co1 110.3(12) . . ?
Co1 O2W H2WA 132.2 . . ?
Co1 O2W H2WB 114.0 . . ?
H2WA O2W H2WB 106.2 . . ?
Co1 O1W H1WB 113.8 . . ?
Co1 O1W H1WA 124.0 . . ?
H1WB O1W H1WA 107.4 . . ?
Co2 O4W H4WA 122.0 . . ?
Co2 O4W H4WB 132.6 . . ?
H4WA O4W H4WB 105.3 . . ?
Co2 O3W H3WA 111.3 . . ?
Co2 O3W H3WB 129.5 . . ?
H3WA O3W H3WB 101.8 . . ?
C17 N3 C16 131.5(15) . . ?
C17 N3 H3N 114.3 . . ?
C16 N3 H3N 114.3 . . ?
H5WA O5W H5WB 113.5 . . ?
H7WA O7W H7WB 109.4 . . ?
H8WA O8W H8WB 123.5 . . ?
C5 C6 C1 120.2(19) . . ?
C5 C6 N1 125.2(18) . . ?
C1 C6 N1 114.5(17) . . ?
C3 C2 C1 118.3(17) . . ?
C3 C2 N2 123.5(17) . . ?
C1 C2 N2 118.1(16) . . ?
C11 C12 N4 114.9(16) . . ?
C11 C12 C13 123.2(18) . . ?
N4 C12 C13 121.9(18) . . ?
C2 C1 C6 121.1(17) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C16 C11 C12 119.2(16) . . ?
C16 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C16 N3 119.1(15) . . ?
C11 C16 C15 119.8(18) . . ?
N3 C16 C15 121.1(17) . . ?
C2 C3 C4 121.0(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C6 C5 C4 116.6(19) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C5 C4 C3 122.2(19) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C13 C12 114.5(18) . . ?
C14 C13 H13 122.8 . . ?
C12 C13 H13 122.8 . . ?
C15 C14 C13 122.5(19) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
H6WB O6W H6WA 109.8 . . ?

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
O4 C9 N2 C2 3(3) . . . . ?
C10 C9 N2 C2 -177.8(15) . . . . ?
Co1 O2 C8 O3 -171.8(14) . . . . ?
Co1 O2 C8 C7 4.2(15) . . . . ?
Co2 O11 C20 O12 -174.9(12) 1_634 . . . ?
Co2 O11 C20 C19 9(2) 1_634 . . . ?
N3 C17 O7 Co1 -177.1(12) . . . . ?
C18 C17 O7 Co1 1.2(15) . . . . ?
O4 C9 C10 O6 -176.2(16) . . . . ?
N2 C9 C10 O6 4(3) . . . . ?
O4 C9 C10 O5 -3(2) . . . . ?
N2 C9 C10 O5 177.4(14) . . . . ?
C6 N1 C7 O1 -1(3) . . . . ?
C6 N1 C7 C8 -178.8(15) . . . . ?
O3 C8 C7 O1 174.9(16) . . . . ?
O2 C8 C7 O1 -2(2) . . . . ?
O3 C8 C7 N1 -7.6(19) . . . . ?
O2 C8 C7 N1 175.7(13) . . . . ?
Co1 O8 C18 O9 174.1(12) . . . . ?
Co1 O8 C18 C17 -8.0(17) . . . . ?
N3 C17 C18 O9 1(2) . . . . ?
O7 C17 C18 O9 -177.4(14) . . . . ?
N3 C17 C18 O8 -177.0(14) . . . . ?
O7 C17 C18 O8 4.5(19) . . . . ?
Co2 O10 C19 N4 179.6(12) 1_634 . . . ?
Co2 O10 C19 C20 2.3(19) 1_634 . . . ?
O11 C20 C19 O10 -8(2) . . . . ?
O12 C20 C19 O10 175.6(14) . . . . ?
O11 C20 C19 N4 175.0(14) . . . . ?
O12 C20 C19 N4 -2(2) . . . . ?
O6 C10 O5 Co2 173.2(15) . . . . ?
C9 C10 O5 Co2 0.7(19) . . . . ?
O10 C19 N4 C12 -4(3) . . . . ?
C20 C19 N4 C12 173.7(14) . . . . ?
N2 C9 O4 Co2 -176.8(16) . . . . ?
C10 C9 O4 Co2 4(2) . . . . ?
N1 C7 O1 Co1 -178.9(12) . . . . ?
C8 C7 O1 Co1 -1.8(18) . . . . ?
O7 C17 N3 C16 -5(3) . . . . ?
C18 C17 N3 C16 177.1(13) . . . . ?
C7 N1 C6 C5 -4(3) . . . . ?
C7 N1 C6 C1 176.7(14) . . . . ?
C9 N2 C2 C3 1(3) . . . . ?
C9 N2 C2 C1 178.0(17) . . . . ?
C19 N4 C12 C11 -178.0(14) . . . . ?
C19 N4 C12 C13 3(3) . . . . ?
C3 C2 C1 C6 -3(3) . . . . ?
N2 C2 C1 C6 179.8(14) . . . . ?
C5 C6 C1 C2 4(3) . . . . ?
N1 C6 C1 C2 -176.4(16) . . . . ?
N4 C12 C11 C16 -179.8(11) . . . . ?
C13 C12 C11 C16 -1(3) . . . . ?
C12 C11 C16 N3 179.4(13) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
C17 N3 C16 C11 -171.8(14) . . . . ?
C17 N3 C16 C15 8(3) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
N2 C2 C3 C4 -178.8(16) . . . . ?
C1 C6 C5 C4 -7(3) . . . . ?
N1 C6 C5 C4 174.2(18) . . . . ?
C6 C5 C4 C3 8(3) . . . . ?
C2 C3 C4 C5 -7(3) . . . . ?
C11 C16 C15 C14 -4(3) . . . . ?
N3 C16 C15 C14 176.0(19) . . . . ?
C11 C12 C13 C14 7(3) . . . . ?
N4 C12 C13 C14 -174.4(18) . . . . ?
C16 C15 C14 C13 11(4) . . . . ?
C12 C13 C14 C15 -12(4) . . . . ?

_refine_diff_density_max         1.086
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.098



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1993352'
loop_
_audit_author_name
_audit_author_address
'Guilherme P. Guedes'
;Universidade Federal Fluminense
Brazil
;
_audit_update_record             
;
2020-03-28 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Cl2 Co N2 S2'
_chemical_formula_sum            'C10 H8 Cl2 Co N2 S2'
_chemical_formula_weight         350.13

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.815(4)
_cell_length_b                   8.146(4)
_cell_length_c                   12.074(5)
_cell_angle_alpha                94.45(2)
_cell_angle_beta                 107.185(15)
_cell_angle_gamma                114.890(19)
_cell_volume                     647.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8286
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             350
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    2.035
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17413
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2286
_reflns_number_gt                2013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+0.6380P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2286
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.29886(5) 0.49387(5) 0.77230(3) 0.02555(12) Uani 1 1 d . . . . .
Cl1 Cl 0.60351(10) 0.51812(10) 0.86867(7) 0.03781(18) Uani 1 1 d . . . . .
Cl2 Cl 0.02325(10) 0.24370(9) 0.77036(6) 0.03597(18) Uani 1 1 d . . . . .
S1 S 0.49454(11) 0.89864(10) 0.72397(7) 0.03761(19) Uani 1 1 d . . . . .
S2 S 0.28259(12) 0.77780(11) 0.55520(7) 0.03934(19) Uani 1 1 d . . . . .
N1 N 0.2589(3) 0.7065(3) 0.83776(19) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.2625(3) 0.4460(3) 0.59459(19) 0.0288(5) Uani 1 1 d . . . . .
C1 C 0.1564(4) 0.6877(4) 0.9118(3) 0.0338(6) Uani 1 1 d . . . . .
H1 H 0.091369 0.571047 0.926420 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1443(5) 0.8355(4) 0.9670(3) 0.0384(7) Uani 1 1 d . . . . .
H2 H 0.073932 0.818733 1.018800 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2375(5) 1.0070(4) 0.9443(3) 0.0395(7) Uani 1 1 d . . . . .
H3 H 0.231886 1.108336 0.980979 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3398(4) 1.0279(4) 0.8663(3) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.402484 1.142817 0.848950 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3472(4) 0.8759(4) 0.8150(2) 0.0273(6) Uani 1 1 d . . . . .
C6 C 0.2615(4) 0.5536(4) 0.5169(2) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.2379(4) 0.2747(4) 0.5558(3) 0.0356(7) Uani 1 1 d . . . . .
H7 H 0.241993 0.200040 0.609959 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2071(4) 0.2052(4) 0.4405(3) 0.0401(7) Uani 1 1 d . . . . .
H8 H 0.187895 0.085428 0.416763 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2054(5) 0.3167(5) 0.3610(3) 0.0426(8) Uani 1 1 d . . . . .
H9 H 0.184739 0.272957 0.282266 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2343(4) 0.4940(5) 0.3985(3) 0.0387(7) Uani 1 1 d . . . . .
H10 H 0.235744 0.572075 0.346135 0.046 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 N1 2.028(2) . ?
Co1 N2 2.062(2) . ?
Co1 Cl1 2.2345(13) . ?
Co1 Cl2 2.2495(12) . ?
S1 C5 1.780(3) . ?
S1 S2 2.0461(15) . ?
S2 C6 1.774(3) . ?
N1 C1 1.343(4) . ?
N1 C5 1.351(3) . ?
N2 C6 1.333(4) . ?
N2 C7 1.350(4) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C6 C10 1.397(4) . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 H10 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
N1 Co1 N2 117.73(9) . . ?
N1 Co1 Cl1 113.53(7) . . ?
N2 Co1 Cl1 104.59(7) . . ?
N1 Co1 Cl2 101.95(8) . . ?
N2 Co1 Cl2 100.52(7) . . ?
Cl1 Co1 Cl2 118.46(5) . . ?
C5 S1 S2 103.62(10) . . ?
C6 S2 S1 106.34(10) . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Co1 121.24(19) . . ?
C5 N1 Co1 120.76(18) . . ?
C6 N2 C7 117.8(2) . . ?
C6 N2 Co1 131.19(19) . . ?
C7 N2 Co1 111.02(18) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 S1 116.40(19) . . ?
C4 C5 S1 120.7(2) . . ?
N2 C6 C10 122.3(3) . . ?
N2 C6 S2 122.2(2) . . ?
C10 C6 S2 115.5(2) . . ?
N2 C7 C8 123.3(3) . . ?
N2 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C6 118.5(3) . . ?
C9 C10 H10 120.8 . . ?
C6 C10 H10 120.8 . . ?

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
C5 N1 C1 C2 -1.9(4) . . . . ?
Co1 N1 C1 C2 173.4(2) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C1 N1 C5 C4 1.5(4) . . . . ?
Co1 N1 C5 C4 -173.8(2) . . . . ?
C1 N1 C5 S1 176.2(2) . . . . ?
Co1 N1 C5 S1 0.9(3) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 S1 -174.6(2) . . . . ?
S2 S1 C5 N1 77.9(2) . . . . ?
S2 S1 C5 C4 -107.3(2) . . . . ?
C7 N2 C6 C10 0.6(4) . . . . ?
Co1 N2 C6 C10 179.9(2) . . . . ?
C7 N2 C6 S2 177.5(2) . . . . ?
Co1 N2 C6 S2 -3.2(3) . . . . ?
S1 S2 C6 N2 40.7(2) . . . . ?
S1 S2 C6 C10 -142.24(19) . . . . ?
C6 N2 C7 C8 -1.7(4) . . . . ?
Co1 N2 C7 C8 178.9(2) . . . . ?
N2 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C6 -1.0(4) . . . . ?
N2 C6 C10 C9 0.7(4) . . . . ?
S2 C6 C10 C9 -176.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 Cl1 0.93 2.74 3.635(4) 162.4 1_565

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_comp_2
_database_code_depnum_ccdc_archive 'CCDC 1883576'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2021-06-28 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            'C35 H40 Co3 N7 O27 S'
_chemical_formula_weight         1199.59

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   18.683(5)
_cell_length_b                   31.423(10)
_cell_length_c                   36.377(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21356(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20210
_cell_measurement_theta_min      2.105
_cell_measurement_theta_max      25.552

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             9792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20210
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4948
_reflns_number_gt                3247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1304P)²+100.5823P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4948
_refine_ls_number_parameters     368
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.053
_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
Co01 Co 0.98533(4) 0.06979(2) 0.25227(2) 0.0365(3) Uani 1 1 d . U . . .
Co02 Co 0.750000 0.000000 0.250000 0.0523(4) Uani 1 2 d S U P . .
O7 O 1.02991(19) 0.09292(13) 0.30238(10) 0.0400(9) Uani 1 1 d . U . . .
O4 O 1.0826(2) 0.04593(12) 0.23348(11) 0.0407(9) Uani 1 1 d . U . . .
O1 O 1.2639(2) 0.12140(13) 0.22554(11) 0.0446(10) Uani 1 1 d . U . . .
O2 O 1.3208(2) 0.19451(13) 0.20426(11) 0.0443(10) Uani 1 1 d . U . . .
O3 O 1.3617(2) 0.16425(14) 0.15237(12) 0.0519(11) Uani 1 1 d . U . . .
O8 O 0.89469(19) 0.08766(14) 0.28122(11) 0.0453(10) Uani 1 1 d . U . . .
O5 O 0.9783(2) 0.00621(14) 0.26919(13) 0.0516(11) Uani 1 1 d . U . . .
N3 N 0.9957(2) 0.11577(18) 0.35876(13) 0.0452(13) Uani 1 1 d . U . . .
H3N H 0.958176 0.122017 0.371347 0.054 Uiso 1 1 calc R U . A 1
O2W O 0.7661(2) 0.06414(15) 0.25590(15) 0.0664(14) Uani 1 1 d . U . . .
H3W H 0.798505 0.075558 0.269016 0.100 Uiso 1 1 d R U . . .
H4W H 0.735843 0.083347 0.250486 0.100 Uiso 1 1 d R U . . .
N1 N 1.3068(2) 0.08837(15) 0.17450(13) 0.0406(11) Uani 1 1 d . U . . .
H1N H 1.327461 0.092517 0.153671 0.049 Uiso 1 1 calc R U . . .
O9 O 0.8601(2) 0.1180(2) 0.33358(13) 0.0774(18) Uani 1 1 d . U . . .
C15 C 0.9839(3) 0.10316(19) 0.32461(14) 0.0347(12) Uani 1 1 d . U . . .
N2 N 1.1449(3) -0.01650(15) 0.22833(14) 0.0449(12) Uani 1 1 d . U . . .
H2N H 1.141505 -0.043086 0.233683 0.054 Uiso 1 1 calc R U . . .
O5W O 0.6995(3) 0.12743(18) 0.2161(2) 0.104(2) Uani 1 1 d . . . . .
H8W H 0.729066 0.151898 0.207907 0.156 Uiso 1 1 d R U . . .
H9W H 0.682529 0.117301 0.194366 0.156 Uiso 1 1 d R U . . .
O3W O 0.8358(3) -0.01391(18) 0.28464(15) 0.0770(16) Uani 1 1 d . U . . .
H5W H 0.881100 -0.011254 0.284691 0.115 Uiso 1 1 d R U . . .
H6W H 0.823280 -0.022624 0.305801 0.115 Uiso 1 1 d R U . . .
O6 O 1.0357(3) -0.05595(16) 0.26250(19) 0.0839(17) Uani 1 1 d . U . . .
C6 C 1.2873(3) 0.04575(18) 0.18343(15) 0.0373(12) Uani 1 1 d . U . . .
C5 C 1.3338(3) 0.0135(2) 0.17353(18) 0.0510(15) Uani 1 1 d . U . . .
H5 H 1.375033 0.019643 0.160212 0.061 Uiso 1 1 calc R U . . .
C1 C 1.2233(3) 0.03679(17) 0.20137(15) 0.0358(12) Uani 1 1 d . U . . .
H1 H 1.191507 0.058459 0.207365 0.043 Uiso 1 1 calc R U . . .
C8 C 1.3296(3) 0.16366(19) 0.18184(16) 0.0393(13) Uani 1 1 d . U . . .
S1 S 1.0882(3) 0.10660(16) 0.1437(2) 0.115(2) Uani 0.5 1 d . U P . .
C7 C 1.2959(3) 0.12212(18) 0.19560(15) 0.0365(12) Uani 1 1 d . U . . .
C2 C 1.2082(3) -0.00491(18) 0.21007(16) 0.0380(12) Uani 1 1 d . U . . .
C9 C 1.0889(3) 0.00726(18) 0.23871(16) 0.0388(12) Uani 1 1 d . U . . .
C16 C 0.9045(3) 0.1030(2) 0.31264(17) 0.0452(14) Uani 1 1 d . U . . .
C3 C 1.2557(4) -0.0372(2) 0.20182(19) 0.0514(15) Uani 1 1 d . U . . .
H3 H 1.245428 -0.065088 0.208510 0.062 Uiso 1 1 calc R U . . .
O1W O 0.8186(3) -0.00093(19) 0.20445(16) 0.0829(17) Uani 1 1 d . U . . .
H1W H 0.840957 -0.009188 0.185405 0.124 Uiso 1 1 d R U . . .
H2W H 0.832007 0.024322 0.209175 0.124 Uiso 1 1 d R U . . .
C10 C 1.0289(4) -0.0171(2) 0.25869(19) 0.0511(15) Uani 1 1 d . U . . .
C4 C 1.3185(4) -0.0278(2) 0.1836(2) 0.0613(18) Uani 1 1 d . U . . .
H4 H 1.350646 -0.049486 0.178091 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0695(8) 0.0524(6) 0.1393(4) 0.052(3) Uani 0.5 1 d . U P C .
H18 H 1.033581 0.071688 0.145325 0.063 Uiso 0.5 1 calc R U P B 2
C17 C 1.1153(15) 0.0554(5) 0.1294(11) 0.056(5) Uani 0.5 1 d . U P C 2
C20 C 1.0915(6) -0.0210(3) 0.1344(2) 0.091(3) Uani 1 1 d . U . . .
H20 H 1.074712 -0.048418 0.138870 0.109 Uiso 1 1 calc R U . . .
C19 C 1.0427(14) 0.0117(7) 0.1484(7) 0.083(5) Uani 0.5 1 d . U P . .
H19 H 1.000627 0.006483 0.161295 0.100 Uiso 0.5 1 calc R U P C .
N4 N 1.0732(9) 0.0212(7) 0.1410(5) 0.070(4) Uani 0.5 1 d . U P C 2
C11 C 1.125000 0.125000 0.3582(2) 0.0363(18) Uani 1 2 d S TU P . .
H11 H 1.125002 0.125000 0.332640 0.044 Uiso 1 2 calc R U P D 1
C12 C 1.0616(3) 0.1204(3) 0.37733(17) 0.065(2) Uani 1 1 d . U . E 1
C13 C 1.0591(7) 0.1368(6) 0.4142(4) 0.064(4) Uani 0.5 1 d . U P E 1
H13 H 1.015366 0.140847 0.425954 0.077 Uiso 0.5 1 calc R U P E 1
C13' C 1.0647(7) 0.1032(6) 0.4138(4) 0.061(4) Uani 0.5 1 d . U P F 2
H13' H 1.024584 0.091811 0.425275 0.073 Uiso 0.5 1 d R U P F 2
C14 C 1.1205(8) 0.1462(6) 0.4314(4) 0.082(6) Uani 0.5 1 d . U P E 1
H14 H 1.125643 0.166735 0.449642 0.099 Uiso 0.5 1 calc R U P E 1
O4W O 1.5059(9) 0.125000 0.125000 0.68(5) Uani 1 2 d S T P . .
H7W H 1.475216 0.105900 0.110000 1.018 Uiso 1 1 d 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 O8 2.072(4) . ?
Co01 O4 2.080(4) . ?
Co01 O2 2.086(4) 2_755 ?
Co01 O1 2.088(4) 2_755 ?
Co01 O5 2.095(4) . ?
Co01 O7 2.132(4) . ?
Co02 O2W 2.049(5) 25_655 ?
Co02 O2W 2.049(5) . ?
Co02 O3W 2.085(5) 25_655 ?
Co02 O3W 2.086(5) . ?
Co02 O1W 2.094(5) . ?
Co02 O1W 2.095(5) 25_655 ?
O7 C15 1.223(6) . ?
O4 C9 1.236(7) . ?
O1 C7 1.242(7) . ?
O2 C8 1.277(7) . ?
O3 C8 1.228(7) . ?
O8 C16 1.254(7) . ?
O5 C10 1.254(8) . ?
N3 C15 1.323(7) . ?
N3 C12 1.412(7) . ?
N1 C7 1.325(7) . ?
N1 C6 1.426(7) . ?
O9 C16 1.221(7) . ?
C15 C16 1.546(7) . ?
N2 C9 1.340(7) . ?
N2 C2 1.405(7) . ?
O6 C10 1.236(8) . ?
C6 C5 1.383(8) . ?
C6 C1 1.389(8) . ?
C5 C4 1.380(10) . ?
C1 C2 1.377(8) . ?
C8 C7 1.533(8) . ?
S1 C18 1.746(18) . ?
S1 C17 1.765(17) . ?
S1 S1 1.784(13) 3 ?
S1 S1 1.797(11) 2_755 ?
S1 S1 1.933(10) 4_755 ?
S1 C17 2.011(19) 4_755 ?
C2 C3 1.380(8) . ?
C9 C10 1.539(8) . ?
C3 C4 1.378(10) . ?
C18 C17 0.93(2) . ?
C18 N4 0.98(2) . ?
C18 C17 1.40(3) 4_755 ?
C18 C19 1.41(3) . ?
C17 C17 0.48(5) 4_755 ?
C17 N4 1.40(3) . ?
C17 N4 1.74(3) 4_755 ?
C20 C20 1.43(2) 4_755 ?
C20 C19 1.47(3) . ?
C11 C12 1.381(7) . ?
C11 C12 1.381(7) 2_755 ?
C12 C13 1.439(16) . ?
C13 C14 1.34(2) . ?
C13 C14 1.79(2) 2_755 ?

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
O8 Co01 O4 168.05(17) . . ?
O8 Co01 O2 94.18(15) . 2_755 ?
O4 Co01 O2 94.95(16) . 2_755 ?
O8 Co01 O1 90.12(17) . 2_755 ?
O4 Co01 O1 99.22(16) . 2_755 ?
O2 Co01 O1 78.69(16) 2_755 2_755 ?
O8 Co01 O5 93.34(17) . . ?
O4 Co01 O5 78.88(16) . . ?
O2 Co01 O5 90.53(17) 2_755 . ?
O1 Co01 O5 168.90(17) 2_755 . ?
O8 Co01 O7 78.01(15) . . ?
O4 Co01 O7 93.59(15) . . ?
O2 Co01 O7 170.29(16) 2_755 . ?
O1 Co01 O7 95.39(16) 2_755 . ?
O5 Co01 O7 95.64(17) . . ?
O2W Co02 O2W 180.0 25_655 . ?
O2W Co02 O3W 91.7(2) 25_655 25_655 ?
O2W Co02 O3W 88.3(2) . 25_655 ?
O2W Co02 O3W 88.3(2) 25_655 . ?
O2W Co02 O3W 91.7(2) . . ?
O3W Co02 O3W 180.0 25_655 . ?
O2W Co02 O1W 89.6(2) 25_655 . ?
O2W Co02 O1W 90.4(2) . . ?
O3W Co02 O1W 89.7(2) 25_655 . ?
O3W Co02 O1W 90.3(2) . . ?
O2W Co02 O1W 90.4(2) 25_655 25_655 ?
O2W Co02 O1W 89.6(2) . 25_655 ?
O3W Co02 O1W 90.3(2) 25_655 25_655 ?
O3W Co02 O1W 89.7(2) . 25_655 ?
O1W Co02 O1W 180.0 . 25_655 ?
C15 O7 Co01 112.4(3) . . ?
C9 O4 Co01 112.8(4) . . ?
C7 O1 Co01 112.9(3) . 2_755 ?
C8 O2 Co01 115.8(4) . 2_755 ?
C16 O8 Co01 116.6(3) . . ?
C10 O5 Co01 114.8(4) . . ?
C15 N3 C12 128.7(5) . . ?
C7 N1 C6 125.5(5) . . ?
O7 C15 N3 125.7(5) . . ?
O7 C15 C16 119.2(5) . . ?
N3 C15 C16 115.1(5) . . ?
C9 N2 C2 130.3(5) . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 N1 117.9(5) . . ?
C1 C6 N1 121.2(5) . . ?
C4 C5 C6 119.3(6) . . ?
C2 C1 C6 118.5(5) . . ?
O3 C8 O2 127.4(5) . . ?
O3 C8 C7 119.9(5) . . ?
O2 C8 C7 112.6(5) . . ?
C18 S1 C17 30.9(8) . . ?
C18 S1 S1 124.3(7) . 3 ?
C18 S1 S1 141.3(7) . 2_755 ?
S1 S1 S1 65.4(3) 3 2_755 ?
C18 S1 S1 94.5(5) . 4_755 ?
S1 S1 S1 57.7(5) 3 4_755 ?
S1 S1 S1 57.0(4) 2_755 4_755 ?
C18 S1 C17 43.0(7) . 4_755 ?
S1 S1 C17 101.6(11) 3 4_755 ?
S1 S1 C17 100.6(7) 2_755 4_755 ?
S1 S1 C17 53.1(6) 4_755 4_755 ?
O1 C7 N1 124.6(5) . . ?
O1 C7 C8 119.9(5) . . ?
N1 C7 C8 115.4(5) . . ?
C1 C2 C3 121.2(6) . . ?
C1 C2 N2 121.9(5) . . ?
C3 C2 N2 117.0(5) . . ?
O4 C9 N2 125.4(5) . . ?
O4 C9 C10 119.5(5) . . ?
N2 C9 C10 115.1(5) . . ?
O9 C16 O8 128.2(5) . . ?
O9 C16 C15 118.4(5) . . ?
O8 C16 C15 113.5(5) . . ?
C4 C3 C2 119.6(6) . . ?
O6 C10 O5 128.4(6) . . ?
O6 C10 C9 117.9(6) . . ?
O5 C10 C9 113.7(5) . . ?
C3 C4 C5 120.3(6) . . ?
C17 C18 N4 93(2) . . ?
C17 C18 C19 120(2) . . ?
N4 C18 C19 27.0(16) . . ?
C17 C18 C19 118.9(19) 4_755 . ?
C17 C18 S1 75.7(15) . . ?
N4 C18 S1 162.0(18) . . ?
C17 C18 S1 78.7(9) 4_755 . ?
C19 C18 S1 158.9(16) . . ?
C17 C17 C18 161(10) 4_755 . ?
C17 C17 N4 128(3) 4_755 . ?
C18 C17 N4 44.7(15) . . ?
C18 C17 C18 168(4) . 4_755 ?
C18 C17 N4 135(2) . 4_755 ?
C18 C17 N4 34.5(9) 4_755 4_755 ?
C17 C17 S1 114.2(8) 4_755 . ?
C18 C17 S1 73.4(15) . . ?
N4 C17 S1 116.8(16) . . ?
C18 C17 S1 117.1(15) 4_755 . ?
N4 C17 S1 151.5(15) 4_755 . ?
C18 C17 S1 129.6(17) . 4_755 ?
C18 C17 S1 58.4(11) 4_755 4_755 ?
S1 C17 S1 61.2(6) . 4_755 ?
C20 C20 C19 135.4(9) 4_755 . ?
C18 C19 C20 109.5(19) . . ?
C18 N4 C17 41.9(13) . . ?
C18 N4 C17 53.5(14) . 4_755 ?
C12 C11 C12 119.5(7) . 2_755 ?
C11 C12 N3 121.2(5) . . ?
C11 C12 C13 117.4(7) . . ?
N3 C12 C13 117.0(7) . . ?
C14 C13 C12 119.1(12) . . ?
C14 C13 C14 48.2(14) . 2_755 ?
C12 C13 C14 95.4(11) . 2_755 ?
C13 C14 C13 109.8(13) . 2_755 ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_comp_4
_database_code_depnum_ccdc_archive 'CCDC 1883575'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2021-06-28 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            'C84 H82 Co4 N16 O33 S8'
_chemical_formula_weight         2335.86

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2426(5)
_cell_length_b                   24.3027(11)
_cell_length_c                   10.5970(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.8340(10)
_cell_angle_gamma                90
_cell_volume                     2448.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11833
_cell_measurement_theta_min      1.676
_cell_measurement_theta_max      25.364

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11833
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4479
_reflns_number_gt                3171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.3997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4479
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.000000 0.500000 0.500000 0.02611(17) Uani 1 2 d S . P . .
Co2 Co 0.500000 0.500000 0.500000 0.02889(18) Uani 1 2 d S . P . .
S1 S 0.06027(12) 0.30699(4) 0.44732(12) 0.0573(3) Uani 1 1 d . . . . .
S2 S 0.12860(12) 0.23393(5) 0.40521(12) 0.0579(3) Uani 1 1 d . . . . .
O1 O -0.0001(2) 0.52704(9) 0.3131(2) 0.0320(5) Uani 1 1 d . . . . .
O2 O -0.1667(2) 0.55628(9) 0.4393(2) 0.0307(5) Uani 1 1 d . . . . .
O3 O -0.2989(3) 0.60630(11) 0.2606(3) 0.0521(7) Uani 1 1 d . . . . .
O7 O 0.3613(2) 0.43338(10) 0.4553(3) 0.0429(6) Uani 1 1 d . . . . .
H1O H 0.281291 0.433005 0.488331 0.064 Uiso 1 1 d R U . . .
O5 O 0.5913(2) 0.46966(9) 0.3668(2) 0.0314(5) Uani 1 1 d . . . . .
O6 O 0.5736(3) 0.47700(11) 0.1504(2) 0.0437(6) Uani 1 1 d . . . . .
O1W O -0.1411(2) 0.43674(9) 0.4117(2) 0.0335(6) Uani 1 1 d . . . . .
H2W H -0.125370 0.403772 0.450356 0.050 Uiso 1 1 d R U . . .
H1W H -0.234470 0.443672 0.405256 0.050 Uiso 1 1 d R U . . .
N1 N -0.1179(3) 0.58301(11) 0.1327(3) 0.0290(6) Uani 1 1 d . . . . .
H1N H -0.191038 0.603586 0.098938 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0327(3) 0.57715(13) 0.0543(3) 0.0273(7) Uani 1 1 d . . . . .
C2 C 0.1864(3) 0.55463(13) 0.0343(3) 0.0290(7) Uani 1 1 d . . . . .
N2 N 0.3242(3) 0.53075(12) 0.0883(3) 0.0338(7) Uani 1 1 d . . . . .
H2N H 0.361592 0.522082 0.030579 0.041 Uiso 1 1 calc R U . . .
O4 O 0.3704(2) 0.53556(10) 0.3158(2) 0.0365(6) Uani 1 1 d . . . . .
C14 C -0.2461(5) 0.2825(2) 0.6529(5) 0.0726(14) Uani 1 1 d . . . . .
H14 H -0.309632 0.280696 0.696637 0.087 Uiso 1 1 calc R U . . .
C13 C -0.1925(5) 0.23489(19) 0.6173(5) 0.0653(13) Uani 1 1 d . . . . .
H13 H -0.220328 0.200387 0.635773 0.078 Uiso 1 1 calc R U . . .
C12 C -0.0983(4) 0.23980(16) 0.5547(5) 0.0556(11) Uani 1 1 d . . . . .
H12 H -0.060522 0.208626 0.530309 0.067 Uiso 1 1 calc R U . . .
C11 C -0.0599(4) 0.29136(15) 0.5282(4) 0.0405(9) Uani 1 1 d . . . . .
C16 C 0.2845(4) 0.21906(16) 0.5470(4) 0.0453(9) Uani 1 1 d . . . . .
C17 C 0.3430(5) 0.2507(2) 0.6632(5) 0.0639(13) Uani 1 1 d . . . . .
H17 H 0.299089 0.282549 0.675861 0.077 Uiso 1 1 calc R U . . .
C15 C -0.2017(4) 0.33280(19) 0.6211(5) 0.0591(11) Uani 1 1 d . . . . .
H15 H -0.237335 0.364873 0.644005 0.071 Uiso 1 1 calc R U . . .
N3 N -0.1108(3) 0.33702(13) 0.5596(3) 0.0476(8) Uani 1 1 d . . . . .
N4 N 0.3403(4) 0.17260(14) 0.5260(4) 0.0615(10) Uani 1 1 d . . . . .
C8 C -0.1996(3) 0.57641(13) 0.3206(3) 0.0307(8) Uani 1 1 d . . . . .
C7 C -0.0970(3) 0.56004(13) 0.2532(3) 0.0272(7) Uani 1 1 d . . . . .
C5 C -0.0860(4) 0.59358(14) -0.0817(3) 0.0340(8) Uani 1 1 d . . . . .
H5 H -0.177386 0.606945 -0.121022 0.041 Uiso 1 1 calc R U . . .
C4 C -0.0027(4) 0.58985(14) -0.1565(3) 0.0372(9) Uani 1 1 d . . . . .
H4 H -0.038978 0.600438 -0.247381 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1347(3) 0.57065(14) -0.1005(3) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.190542 0.568633 -0.152324 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4003(3) 0.52060(14) 0.2182(3) 0.0290(7) Uani 1 1 d . . . . .
C10 C 0.5343(3) 0.48624(13) 0.2441(3) 0.0291(7) Uani 1 1 d . . . . .
C1 C 0.1041(3) 0.55738(13) 0.1128(3) 0.0292(7) Uani 1 1 d . . . . .
H1 H 0.140028 0.546163 0.203193 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4631(6) 0.1572(2) 0.6211(8) 0.0866(19) Uani 1 1 d . . . . .
H20 H 0.505740 0.125229 0.607239 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4676(6) 0.2334(3) 0.7585(6) 0.0872(18) Uani 1 1 d . . . . .
H18 H 0.510305 0.253680 0.837580 0.105 Uiso 1 1 calc R U . . .
C19 C 0.5287(6) 0.1868(3) 0.7378(7) 0.100(2) Uani 1 1 d . . . . .
H19 H 0.613893 0.174891 0.801843 0.119 Uiso 1 1 calc R U . . .
C21 C 0.4055(5) 0.37824(18) 0.4662(6) 0.0713(14) Uani 1 1 d . . . . .
H21A H 0.494687 0.376085 0.456086 0.107 Uiso 1 1 calc R U . . .
H21B H 0.337340 0.356858 0.396290 0.107 Uiso 1 1 calc R U . . .
H21C H 0.414642 0.364098 0.553689 0.107 Uiso 1 1 calc R U . . .
O2W O 0.5744(11) 0.3457(4) 0.8530(14) 0.070(4) Uani 0.25 1 d . . P . .
H3W H 0.491837 0.352864 0.797356 0.105 Uiso 0.25 1 d R U P . .
H4W H 0.614128 0.376044 0.885056 0.105 Uiso 0.25 1 d R U P . .


_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 O1W 2.079(2) 3_566 ?
Co1 O1W 2.079(2) . ?
Co1 O1 2.086(2) 3_566 ?
Co1 O1 2.086(2) . ?
Co1 O2 2.094(2) 3_566 ?
Co1 O2 2.094(2) . ?
Co2 O7 2.088(2) 3_666 ?
Co2 O7 2.088(2) . ?
Co2 O4 2.095(2) 3_666 ?
Co2 O4 2.095(2) . ?
Co2 O5 2.096(2) 3_666 ?
Co2 O5 2.096(2) . ?
S1 C11 1.783(4) . ?
S1 S2 2.0184(15) . ?
S2 C16 1.775(4) . ?
O1 C7 1.250(4) . ?
O2 C8 1.272(4) . ?
O3 C8 1.219(4) . ?
O7 C21 1.405(5) . ?
O7 H1O 1.0040 . ?
O5 C10 1.276(4) . ?
O6 C10 1.223(4) . ?
O1W H2W 0.8870 . ?
O1W H1W 0.9487 . ?
N1 C7 1.336(4) . ?
N1 C6 1.418(4) . ?
N1 H1N 0.8600 . ?
C6 C1 1.390(4) . ?
C6 C5 1.397(4) . ?
C2 C3 1.382(4) . ?
C2 C1 1.389(5) . ?
C2 N2 1.434(4) . ?
N2 C9 1.328(4) . ?
N2 H2N 0.8600 . ?
O4 C9 1.238(4) . ?
C14 C15 1.388(6) . ?
C14 C13 1.392(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.364(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.373(5) . ?
C12 H12 0.9300 . ?
C11 N3 1.320(5) . ?
C16 N4 1.321(5) . ?
C16 C17 1.385(6) . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C15 N3 1.325(5) . ?
C15 H15 0.9300 . ?
N4 C20 1.340(7) . ?
C8 C7 1.527(4) . ?
C5 C4 1.367(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.389(5) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C9 C10 1.542(4) . ?
C1 H1 0.9300 . ?
C20 C19 1.371(8) . ?
C20 H20 0.9300 . ?
C18 C19 1.351(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O2W H3W 0.8500 . ?
O2W H4W 0.8499 . ?

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
O1W Co1 O1W 180.00(8) 3_566 . ?
O1W Co1 O1 92.91(9) 3_566 3_566 ?
O1W Co1 O1 87.09(9) . 3_566 ?
O1W Co1 O1 87.09(9) 3_566 . ?
O1W Co1 O1 92.91(9) . . ?
O1 Co1 O1 180.0 3_566 . ?
O1W Co1 O2 89.65(9) 3_566 3_566 ?
O1W Co1 O2 90.36(9) . 3_566 ?
O1 Co1 O2 77.89(8) 3_566 3_566 ?
O1 Co1 O2 102.10(8) . 3_566 ?
O1W Co1 O2 90.35(9) 3_566 . ?
O1W Co1 O2 89.65(9) . . ?
O1 Co1 O2 102.11(8) 3_566 . ?
O1 Co1 O2 77.90(8) . . ?
O2 Co1 O2 180.0 3_566 . ?
O7 Co2 O7 180.0 3_666 . ?
O7 Co2 O4 88.09(10) 3_666 3_666 ?
O7 Co2 O4 91.91(10) . 3_666 ?
O7 Co2 O4 91.91(10) 3_666 . ?
O7 Co2 O4 88.10(10) . . ?
O4 Co2 O4 180.0 3_666 . ?
O7 Co2 O5 90.62(9) 3_666 3_666 ?
O7 Co2 O5 89.38(9) . 3_666 ?
O4 Co2 O5 78.74(8) 3_666 3_666 ?
O4 Co2 O5 101.26(8) . 3_666 ?
O7 Co2 O5 89.39(9) 3_666 . ?
O7 Co2 O5 90.61(9) . . ?
O4 Co2 O5 101.26(8) 3_666 . ?
O4 Co2 O5 78.74(8) . . ?
O5 Co2 O5 180.0 3_666 . ?
C11 S1 S2 106.08(13) . . ?
C16 S2 S1 105.58(15) . . ?
C7 O1 Co1 113.8(2) . . ?
C8 O2 Co1 116.2(2) . . ?
C21 O7 Co2 123.3(2) . . ?
C21 O7 H1O 104.0 . . ?
Co2 O7 H1O 120.2 . . ?
C10 O5 Co2 115.2(2) . . ?
Co1 O1W H2W 118.9 . . ?
Co1 O1W H1W 114.5 . . ?
H2W O1W H1W 101.4 . . ?
C7 N1 C6 127.1(3) . . ?
C7 N1 H1N 116.5 . . ?
C6 N1 H1N 116.5 . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 N1 120.8(3) . . ?
C5 C6 N1 119.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 N2 117.9(3) . . ?
C1 C2 N2 120.5(3) . . ?
C9 N2 C2 126.9(3) . . ?
C9 N2 H2N 116.6 . . ?
C2 N2 H2N 116.6 . . ?
C9 O4 Co2 112.9(2) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N3 C11 C12 123.1(4) . . ?
N3 C11 S1 110.5(3) . . ?
C12 C11 S1 126.4(3) . . ?
N4 C16 C17 123.6(4) . . ?
N4 C16 S2 109.9(3) . . ?
C17 C16 S2 126.5(3) . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
N3 C15 C14 122.7(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C11 N3 C15 118.3(4) . . ?
C16 N4 C20 117.1(5) . . ?
O3 C8 O2 127.4(3) . . ?
O3 C8 C7 119.8(3) . . ?
O2 C8 C7 112.8(3) . . ?
O1 C7 N1 124.6(3) . . ?
O1 C7 C8 119.0(3) . . ?
N1 C7 C8 116.4(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
O4 C9 N2 125.4(3) . . ?
O4 C9 C10 119.4(3) . . ?
N2 C9 C10 115.2(3) . . ?
O6 C10 O5 127.3(3) . . ?
O6 C10 C9 119.7(3) . . ?
O5 C10 C9 113.1(3) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
N4 C20 C19 122.7(6) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H3W O2W H4W 107.7 . . ?

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
C7 N1 C6 C1 -16.9(5) . . . . ?
C7 N1 C6 C5 165.6(3) . . . . ?
C3 C2 N2 C9 169.0(3) . . . . ?
C1 C2 N2 C9 -16.0(5) . . . . ?
C15 C14 C13 C12 0.8(7) . . . . ?
C14 C13 C12 C11 -0.3(7) . . . . ?
C13 C12 C11 N3 -0.6(6) . . . . ?
C13 C12 C11 S1 -179.7(3) . . . . ?
S2 S1 C11 N3 -179.8(2) . . . . ?
S2 S1 C11 C12 -0.6(4) . . . . ?
S1 S2 C16 N4 -177.5(2) . . . . ?
S1 S2 C16 C17 1.8(4) . . . . ?
N4 C16 C17 C18 2.2(7) . . . . ?
S2 C16 C17 C18 -177.0(4) . . . . ?
C13 C14 C15 N3 -0.4(7) . . . . ?
C12 C11 N3 C15 1.0(6) . . . . ?
S1 C11 N3 C15 -179.7(3) . . . . ?
C14 C15 N3 C11 -0.5(6) . . . . ?
C17 C16 N4 C20 -2.9(6) . . . . ?
S2 C16 N4 C20 176.5(3) . . . . ?
Co1 O2 C8 O3 173.9(3) . . . . ?
Co1 O2 C8 C7 -7.0(3) . . . . ?
Co1 O1 C7 N1 179.7(2) . . . . ?
Co1 O1 C7 C8 0.2(3) . . . . ?
C6 N1 C7 O1 -3.7(5) . . . . ?
C6 N1 C7 C8 175.8(3) . . . . ?
O3 C8 C7 O1 -176.2(3) . . . . ?
O2 C8 C7 O1 4.6(4) . . . . ?
O3 C8 C7 N1 4.2(5) . . . . ?
O2 C8 C7 N1 -174.9(3) . . . . ?
C1 C6 C5 C4 0.2(5) . . . . ?
N1 C6 C5 C4 177.7(3) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
N2 C2 C3 C4 175.1(3) . . . . ?
C5 C4 C3 C2 0.6(5) . . . . ?
Co2 O4 C9 N2 170.4(3) . . . . ?
Co2 O4 C9 C10 -8.2(4) . . . . ?
C2 N2 C9 O4 -8.2(6) . . . . ?
C2 N2 C9 C10 170.6(3) . . . . ?
Co2 O5 C10 O6 175.2(3) . . . . ?
Co2 O5 C10 C9 -5.9(3) . . . . ?
O4 C9 C10 O6 -171.2(3) . . . . ?
N2 C9 C10 O6 10.0(5) . . . . ?
O4 C9 C10 O5 9.9(4) . . . . ?
N2 C9 C10 O5 -168.9(3) . . . . ?
C3 C2 C1 C6 -0.5(5) . . . . ?
N2 C2 C1 C6 -175.4(3) . . . . ?
C5 C6 C1 C2 0.4(5) . . . . ?
N1 C6 C1 C2 -177.1(3) . . . . ?
C16 N4 C20 C19 1.8(7) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
N4 C20 C19 C18 -0.1(8) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_comp_1
_database_code_depnum_ccdc_archive 'CCDC 1883577'
loop_
_audit_author_name
_audit_author_address
'Felipe Martins'
;UFG
Brazil
;
_audit_update_record             
;
2018-12-06 deposited with the CCDC.	2021-06-28 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            'C62 H74 Co6 N12 O53 S'
_chemical_formula_weight         2220.97

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   17.5580(7)
_cell_length_b                   17.5972(6)
_cell_length_c                   18.1414(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.958(2)
_cell_angle_gamma                90
_cell_volume                     4951.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    23774
_cell_measurement_theta_min      2.849
_cell_measurement_theta_max      66.635

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    8.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_number            23774
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         66.635
_diffrn_reflns_theta_full        66.635
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_point_group_measured_fraction_full 0.714
_reflns_number_total             12490
_reflns_number_gt                8124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.422
_reflns_Friedel_fraction_max     0.440
_reflns_Friedel_fraction_full    0.440

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.427(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12490
_refine_ls_number_parameters     1208
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1574
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.006
_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 0.43375(10) 0.75522(10) 0.09361(10) 0.0416(4) Uani 1 1 d . . . . .
Co2 Co 0.01859(11) 0.74319(10) -0.09709(10) 0.0426(4) Uani 1 1 d . . . . .
Co3 Co 0.97923(10) 0.24401(9) 0.57486(10) 0.0390(4) Uani 1 1 d . . . . .
Co4 Co 0.56282(10) 0.26276(9) 0.42938(10) 0.0400(4) Uani 1 1 d . . . . .
Co5 Co 0.26385(13) 0.35090(14) 0.46578(15) 0.0696(6) Uani 1 1 d . . . . .
O17 O -0.0475(5) 0.7118(5) -0.0324(5) 0.056(2) Uani 1 1 d . . . . .
O11 O -0.0511(5) 0.6768(5) -0.1994(5) 0.055(2) Uani 1 1 d . . . . .
O27 O 0.8895(5) 0.1967(4) 0.4580(4) 0.0423(17) Uani 1 1 d . . . . .
O30 O 0.6209(5) 0.1992(4) 0.3707(5) 0.0488(19) Uani 1 1 d . . . . .
O36 O 0.6448(5) 0.2281(5) 0.5526(4) 0.048(2) Uani 1 1 d . . . . .
O21 O 0.9174(5) 0.3489(4) 0.5527(4) 0.0451(18) Uani 1 1 d . . . . .
Co6 Co 0.75056(14) 0.65172(14) 0.14178(14) 0.0746(7) Uani 1 1 d . . . . .
N6 N 0.0860(6) 0.8228(6) 0.1403(6) 0.052(3) Uani 1 1 d . . . . .
H6N H 0.055983 0.811321 0.164930 0.063 Uiso 1 1 calc R U . . .
N2 N 0.0792(6) 0.8911(5) -0.2368(5) 0.044(2) Uani 1 1 d . . . . .
H2N H 0.052504 0.932923 -0.258024 0.053 Uiso 1 1 calc R U . . .
O2 O 0.5079(5) 0.7133(5) 0.0405(5) 0.059(2) Uani 1 1 d . . . . .
O4 O -0.0661(6) 0.9374(5) -0.2334(6) 0.070(3) Uani 1 1 d . . . . .
C50 C 0.5042(8) 0.1168(7) 0.3526(8) 0.051(3) Uani 1 1 d . . . . .
O5 O -0.0560(5) 0.8408(5) -0.1505(5) 0.056(2) Uani 1 1 d . . . . .
N4 N 0.0977(5) 0.5262(5) -0.1197(5) 0.045(2) Uani 1 1 d . . . . .
H4N H 0.072484 0.499937 -0.164821 0.053 Uiso 1 1 calc R U . . .
N3 N 0.3795(6) 0.5363(5) 0.1322(6) 0.049(2) Uani 1 1 d . . . . .
H3N H 0.411112 0.510890 0.176740 0.058 Uiso 1 1 calc R U . . .
O8 O 0.5063(5) 0.6998(5) 0.2051(5) 0.059(2) Uani 1 1 d . . . . .
O14 O 0.5086(5) 0.8511(5) 0.1359(5) 0.056(2) Uani 1 1 d . . . . .
N10 N 0.5963(6) 0.0944(6) 0.2913(6) 0.050(2) Uani 1 1 d . . . . .
H10N H 0.567556 0.052656 0.277499 0.060 Uiso 1 1 calc R U . . .
N12 N 0.6636(5) 0.2406(6) 0.6855(5) 0.046(2) Uani 1 1 d . . . . .
H12N H 0.641535 0.262183 0.713562 0.055 Uiso 1 1 calc R U . . .
O33 O 0.9137(5) 0.2008(4) 0.6369(5) 0.0464(18) Uani 1 1 d . . . . .
O31 O 1.0434(5) 0.0398(5) 0.6920(6) 0.063(2) Uani 1 1 d . . . . .
O32 O 1.0422(5) 0.1410(4) 0.6177(5) 0.0466(18) Uani 1 1 d . . . . .
O29 O 0.4876(5) 0.1663(5) 0.3958(5) 0.053(2) Uani 1 1 d . . . . .
O19 O 1.0602(6) 0.4072(5) 0.7555(5) 0.073(3) Uani 1 1 d . . . . .
O23 O 0.4860(5) 0.3201(5) 0.3200(5) 0.058(2) Uani 1 1 d . . . . .
O22 O 0.4860(8) 0.4221(6) 0.2495(7) 0.120(5) Uani 1 1 d . . . . .
O25 O 1.0227(5) 0.2551(6) 0.3745(5) 0.059(2) Uani 1 1 d . . . . .
C21 C 0.2290(8) 0.8750(6) 0.1721(7) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.230219 0.847943 0.128624 0.053 Uiso 1 1 calc R U . . .
O18 O 0.0907(4) 0.7996(5) 0.0190(4) 0.0473(19) Uani 1 1 d . . . . .
O16 O -0.0540(6) 0.7353(6) 0.0852(6) 0.077(3) Uani 1 1 d . . . . .
O6 O 0.0871(5) 0.7907(4) -0.1534(5) 0.0478(19) Uani 1 1 d . . . . .
C1 C 0.2221(7) 0.8391(6) -0.1926(6) 0.044(3) Uani 1 1 d . . . . .
H1 H 0.228051 0.829441 -0.139711 0.052 Uiso 1 1 calc R U . . .
N1 N 0.3660(6) 0.7885(7) -0.1538(6) 0.059(3) Uani 1 1 d . . . . .
H1N H 0.399745 0.776095 -0.174216 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3976(7) 0.7735(6) -0.0727(7) 0.044(3) Uani 1 1 d . . . . .
O9 O 0.3649(4) 0.6519(5) 0.0731(4) 0.0506(19) Uani 1 1 d . . . . .
O10 O -0.0396(7) 0.5719(5) -0.2608(6) 0.085(3) Uani 1 1 d . . . . .
C47 C 0.9150(7) 0.2061(6) 0.4075(7) 0.043(3) Uani 1 1 d . . . . .
C42 C 0.6573(7) 0.1055(6) 0.2600(7) 0.048(3) Uani 1 1 d . . . . .
C49 C 0.5798(7) 0.1409(7) 0.3383(6) 0.042(3) Uani 1 1 d . . . . .
O34 O 0.5194(5) 0.3282(6) 0.6232(6) 0.073(3) Uani 1 1 d . . . . .
C54 C 0.8225(9) 0.1284(7) 0.8569(7) 0.060(4) Uani 1 1 d . . . . .
H54 H 0.832863 0.113531 0.910017 0.072 Uiso 1 1 calc R U . . .
O24 O 0.6379(4) 0.3596(4) 0.4424(5) 0.0450(18) Uani 1 1 d . . . . .
C37 C 0.9500(7) 0.3917(6) 0.6126(7) 0.037(2) Uani 1 1 d . . . . .
O26 O 1.0412(5) 0.2693(4) 0.5048(5) 0.0484(19) Uani 1 1 d . . . . .
O4W O 0.3624(6) 0.4161(7) 0.5592(6) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.352648 0.469638 0.539398 0.138 Uiso 1 1 d R U . . .
H4B H 0.418982 0.399971 0.564507 0.138 Uiso 1 1 d R U . . .
O2W O 0.1689(6) 0.2891(6) 0.3714(7) 0.087(3) Uani 1 1 d . . . . .
H2A H 0.195281 0.256181 0.345184 0.131 Uiso 1 1 d R U . . .
H2B H 0.106481 0.291981 0.354590 0.131 Uiso 1 1 d R U . . .
O3W O 0.1937(7) 0.3572(8) 0.5326(8) 0.113(4) Uani 1 1 d . . . . .
H3A H 0.138603 0.328951 0.501223 0.170 Uiso 1 1 d R U . . .
H3B H 0.182005 0.411649 0.538425 0.170 Uiso 1 1 d R U . . .
O5W O 0.2026(7) 0.4506(6) 0.3990(7) 0.096(4) Uani 1 1 d . . . . .
H5A H 0.149582 0.437111 0.347476 0.144 Uiso 1 1 d R U . . .
H5B H 0.242683 0.478511 0.383379 0.144 Uiso 1 1 d R U . . .
O6W O 0.3326(7) 0.2588(6) 0.5361(7) 0.098(3) Uani 1 1 d . . . . .
H6A H 0.337716 0.261930 0.592839 0.148 Uiso 1 1 d R U . . .
H6B H 0.356117 0.217131 0.515638 0.148 Uiso 1 1 d R U . . .
O1W O 0.3334(6) 0.3429(8) 0.3992(7) 0.105(4) Uani 1 1 d . . . . .
H1A H 0.389456 0.317679 0.435004 0.158 Uiso 1 1 d R U . . .
H1B H 0.300456 0.312177 0.348004 0.158 Uiso 1 1 d R U . . .
O15 O 0.3640(5) 0.8157(4) 0.1418(5) 0.0464(19) Uani 1 1 d . . . . .
C27 C 0.4005(7) 0.8767(6) 0.1754(7) 0.042(3) Uani 1 1 d . . . . .
N5 N 0.3715(6) 0.9252(6) 0.2114(6) 0.054(3) Uani 1 1 d . . . . .
H5N H 0.401924 0.965702 0.230873 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2958(7) 0.9198(7) 0.2225(7) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.1586(8) 0.8706(7) 0.1869(8) 0.056(3) Uani 1 1 d . . . . .
C29 C 0.0578(6) 0.7936(7) 0.0645(7) 0.040(3) Uani 1 1 d . . . . .
C30 C -0.0231(7) 0.7427(7) 0.0386(7) 0.052(3) Uani 1 1 d . . . . .
C9 C 0.0526(7) 0.8510(6) -0.1933(7) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.1492(7) 0.8713(6) -0.2518(7) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.2885(8) 0.8204(7) -0.2112(7) 0.048(3) Uani 1 1 d . . . . .
C8 C 0.4813(8) 0.7304(8) -0.0372(8) 0.057(3) Uani 1 1 d . . . . .
O1 O 0.5193(6) 0.7177(7) -0.0775(6) 0.093(4) Uani 1 1 d . . . . .
O3 O 0.3617(5) 0.7911(4) -0.0305(5) 0.0483(19) Uani 1 1 d . . . . .
C5 C 0.2779(9) 0.8301(7) -0.2913(7) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.320283 0.813921 -0.304784 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2014(9) 0.8651(8) -0.3524(9) 0.068(4) Uani 1 1 d . . . . .
H4 H 0.194399 0.874287 -0.405649 0.082 Uiso 1 1 calc R U . . .
C3 C 0.1384(8) 0.8850(7) -0.3328(7) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.088168 0.907822 -0.372695 0.061 Uiso 1 1 calc R U . . .
C10 C -0.0308(7) 0.8793(7) -0.1911(7) 0.047(3) Uani 1 1 d . . . . .
O12 O 0.0944(4) 0.6424(4) -0.0642(4) 0.0439(18) Uani 1 1 d . . . . .
C19 C 0.0661(7) 0.5942(6) -0.1217(6) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.1681(8) 0.4911(7) -0.0521(7) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.2377(7) 0.5325(6) 0.0035(6) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.238495 0.584886 -0.002715 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3069(7) 0.4969(6) 0.0688(7) 0.046(3) Uani 1 1 d . . . . .
C17 C 0.4030(7) 0.6060(6) 0.1302(7) 0.046(3) Uani 1 1 d . . . . .
C18 C 0.4833(8) 0.6308(8) 0.2109(7) 0.053(3) Uani 1 1 d . . . . .
O7 O 0.5160(6) 0.5881(5) 0.2677(6) 0.087(4) Uani 1 1 d . . . . .
C20 C -0.0175(8) 0.6153(7) -0.2043(7) 0.048(3) Uani 1 1 d . . . . .
C28 C 0.4858(8) 0.8957(7) 0.1760(8) 0.050(3) Uani 1 1 d . . . . .
O13 O 0.5290(7) 0.9501(6) 0.2201(8) 0.096(4) Uani 1 1 d . . . . .
N9 N 0.8740(6) 0.1847(6) 0.3260(6) 0.052(3) Uani 1 1 d . . . . .
H9N H 0.901008 0.195614 0.298158 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7951(7) 0.1477(7) 0.2801(7) 0.047(3) Uani 1 1 d . . . . .
C45 C 0.7750(9) 0.1248(9) 0.2025(9) 0.072(4) Uani 1 1 d . . . . .
H45 H 0.814479 0.129736 0.182179 0.087 Uiso 1 1 calc R U . . .
C44 C 0.6897(9) 0.0921(9) 0.1507(9) 0.070(4) Uani 1 1 d . . . . .
H44 H 0.672832 0.079922 0.095272 0.084 Uiso 1 1 calc R U . . .
C43 C 0.6366(9) 0.0796(7) 0.1822(8) 0.062(4) Uani 1 1 d . . . . .
H43 H 0.585353 0.053368 0.151332 0.074 Uiso 1 1 calc R U . . .
O35 O 0.5025(5) 0.3121(5) 0.4925(5) 0.053(2) Uani 1 1 d . . . . .
C60 C 0.5409(7) 0.3049(7) 0.5719(8) 0.052(3) Uani 1 1 d . . . . .
C59 C 0.6219(6) 0.2536(6) 0.6025(7) 0.041(2) Uani 1 1 d . . . . .
C52 C 0.7379(7) 0.1969(6) 0.7328(6) 0.041(3) Uani 1 1 d . . . . .
C51 C 0.7897(7) 0.1728(6) 0.6984(7) 0.043(3) Uani 1 1 d . . . . .
H51 H 0.778600 0.185975 0.644656 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8616(7) 0.1264(6) 0.7518(7) 0.043(3) Uani 1 1 d . . . . .
N11 N 0.9191(6) 0.1018(5) 0.7208(5) 0.043(2) Uani 1 1 d . . . . .
H11N H 0.941092 0.057327 0.736430 0.052 Uiso 1 1 calc R U . . .
C57 C 0.9428(7) 0.1387(6) 0.6713(6) 0.037(2) Uani 1 1 d . . . . .
C58 C 1.0154(7) 0.1013(7) 0.6582(8) 0.048(3) Uani 1 1 d . . . . .
C55 C 0.8763(8) 0.1038(7) 0.8278(7) 0.050(3) Uani 1 1 d . . . . .
H55 H 0.922454 0.072016 0.859772 0.060 Uiso 1 1 calc R U . . .
C53 C 0.7526(8) 0.1749(7) 0.8109(7) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.716464 0.190826 0.832297 0.061 Uiso 1 1 calc R U . . .
C39 C 0.6013(7) 0.4036(6) 0.3839(7) 0.040(2) Uani 1 1 d . . . . .
N8 N 0.6319(6) 0.4709(5) 0.3794(5) 0.043(2) Uani 1 1 d . . . . .
H8N H 0.597744 0.498227 0.337621 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7124(7) 0.5057(6) 0.4327(7) 0.041(3) Uani 1 1 d . . . . .
C31 C 0.7776(6) 0.4657(6) 0.5000(6) 0.037(2) Uani 1 1 d . . . . .
H31 H 0.768274 0.416459 0.512680 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8556(7) 0.5016(6) 0.5465(6) 0.037(2) Uani 1 1 d . . . . .
N7 N 0.9265(5) 0.4641(5) 0.6140(5) 0.040(2) Uani 1 1 d . . . . .
H7N H 0.956195 0.489927 0.658721 0.048 Uiso 1 1 calc R U . . .
C38 C 1.0310(7) 0.3679(6) 0.6929(7) 0.047(3) Uani 1 1 d . . . . .
C35 C 0.8696(8) 0.5767(7) 0.5296(8) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.922927 0.599590 0.561109 0.071 Uiso 1 1 calc R U . . .
C34 C 0.8047(8) 0.6157(7) 0.4671(8) 0.063(4) Uani 1 1 d . . . . .
H34 H 0.812577 0.666197 0.457307 0.075 Uiso 1 1 calc R U . . .
C33 C 0.7276(8) 0.5802(7) 0.4185(8) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.684213 0.606964 0.374731 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5168(9) 0.3811(7) 0.3104(8) 0.065(4) Uani 1 1 d . . . . .
C41 C 0.7368(8) 0.1392(7) 0.3109(7) 0.049(3) Uani 1 1 d . . . . .
H41 H 0.750451 0.155520 0.364434 0.059 Uiso 1 1 calc R U . . .
O10W O 0.7742(6) 0.6473(10) 0.2642(6) 0.120(5) Uani 1 1 d . . . . .
H10A H 0.758193 0.603574 0.282608 0.180 Uiso 1 1 d R U . . .
H10B H 0.831394 0.645777 0.312707 0.180 Uiso 1 1 d R U . . .
O11W O 0.6857(7) 0.7526(8) 0.1301(9) 0.138(5) Uani 1 1 d . . . . .
H11A H 0.725868 0.789948 0.169862 0.207 Uiso 1 1 d R U . . .
H11B H 0.663675 0.771949 0.071963 0.207 Uiso 1 1 d R U . . .
O7W O 0.8697(6) 0.7037(6) 0.1809(6) 0.078(3) Uani 1 1 d . . . . .
H7A H 0.877493 0.716088 0.131277 0.117 Uiso 1 1 d R U . . .
H7B H 0.871390 0.751588 0.210877 0.117 Uiso 1 1 d R U . . .
O20 O 1.0596(5) 0.3017(4) 0.6861(5) 0.051(2) Uani 1 1 d . . . . .
C48 C 1.0013(6) 0.2483(7) 0.4296(7) 0.046(3) Uani 1 1 d . . . . .
O28 O 0.4642(7) 0.0604(6) 0.3209(8) 0.100(4) Uani 1 1 d . . . . .
O8W O 0.7179(15) 0.6606(11) 0.0170(9) 0.208(9) Uani 1 1 d . . . . .
H8A H 0.672005 0.699692 -0.008797 0.312 Uiso 1 1 d R U . . .
H8B H 0.768103 0.673990 0.010003 0.312 Uiso 1 1 d R U . . .
C15 C 0.3059(9) 0.4185(8) 0.0771(8) 0.072(4) Uani 1 1 d . . . . .
H15 H 0.351670 0.393535 0.120465 0.087 Uiso 1 1 calc R U . . .
O12W O 0.8069(8) 0.5494(7) 0.1519(8) 0.128(5) Uani 1 1 d . . . . .
H12A H 0.775384 0.510285 0.167036 0.192 Uiso 1 1 d R U . . .
H12B H 0.867487 0.551785 0.195936 0.192 Uiso 1 1 d R U . . .
C13 C 0.1664(8) 0.4131(7) -0.0422(8) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.117995 0.385144 -0.077636 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2349(11) 0.3781(9) 0.0190(10) 0.113(8) Uani 1 1 d . . . . .
H14 H 0.234830 0.325380 0.022564 0.135 Uiso 1 1 calc R U . . .
O9W O 0.6290(8) 0.6005(8) 0.1043(11) 0.168(8) Uani 1 1 d . . . . .
H9A H 0.595471 0.632469 0.121628 0.252 Uiso 1 1 d R U . . .
H9B H 0.597672 0.595469 0.040827 0.252 Uiso 1 1 d R U . . .
C25 C 0.2951(10) 0.9602(10) 0.2828(10) 0.089(6) Uani 1 1 d . . . . .
H25 H 0.341790 0.991581 0.314453 0.106 Uiso 1 1 calc R U . . .
C24 C 0.2275(14) 0.9575(13) 0.3002(14) 0.157(12) Uani 1 1 d . . . . .
H24 H 0.228883 0.984931 0.344603 0.189 Uiso 1 1 calc R U . . .
C23 C 0.1558(10) 0.9124(10) 0.2497(9) 0.085(5) Uani 1 1 d . . . . .
H23 H 0.107697 0.910881 0.258451 0.102 Uiso 1 1 calc R U . . .
O15W O 0.6713(6) 0.7433(6) 0.3098(6) 0.083(3) Uani 1 1 d . . . . .
H15A H 0.728110 0.742928 0.309951 0.125 Uiso 1 1 d R U . . .
H15B H 0.625168 0.730229 0.251595 0.125 Uiso 1 1 d R U . . .
O1S O 0.6539(11) 0.0506(12) 0.5275(12) 0.164(8) Uani 1 1 d . . . A 1
O14W O 0.7049(9) 0.8992(8) 0.3002(9) 0.139(5) Uani 1 1 d . . . . .
H14A H 0.648285 0.899330 0.280303 0.209 Uiso 1 1 d R U . . .
H14B H 0.755282 0.867632 0.337003 0.209 Uiso 1 1 d R U . . .
O17W O 0.3709(10) 0.1403(10) 0.4605(10) 0.166(7) Uani 1 1 d . . . . .
H17A H 0.427118 0.140076 0.460058 0.249 Uiso 1 1 d R U . . .
H17B H 0.347418 0.087477 0.451258 0.249 Uiso 1 1 d R U . . .
O13W O 0.7509(9) 0.8916(9) 0.1728(9) 0.150(6) Uani 1 1 d . . . . .
H13A H 0.807436 0.891123 0.172566 0.226 Uiso 1 1 d R U . . .
H13B H 0.717833 0.937229 0.143365 0.226 Uiso 1 1 d R U . . .
S1S S 0.5870(16) 0.0631(8) 0.5795(14) 0.474(18) Uani 1 1 d D . . . .
C2S C 0.4903(16) 0.0066(18) 0.532(3) 0.28(2) Uani 1 1 d D . . . .
H2S1 H 0.453490 0.025114 0.476902 0.420 Uiso 1 1 calc R U . . .
H2S2 H 0.505193 -0.045420 0.529217 0.420 Uiso 1 1 calc R U . . .
H2S3 H 0.460744 0.009908 0.565113 0.420 Uiso 1 1 calc R U . . .
C1S C 0.632(3) 0.0107(15) 0.6745(19) 0.215(16) Uani 1 1 d . . . . .
H1S1 H 0.687005 0.031475 0.712254 0.323 Uiso 1 1 calc R U . . .
H1S2 H 0.593954 0.013811 0.699116 0.323 Uiso 1 1 calc R U . . .
H1S3 H 0.638402 -0.041517 0.663220 0.323 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 O14 2.054(9) . ?
Co1 O8 2.061(8) . ?
Co1 O2 2.083(8) . ?
Co1 O3 2.097(7) . ?
Co1 O15 2.098(8) . ?
Co1 O9 2.117(8) . ?
Co2 O11 2.044(8) . ?
Co2 O17 2.075(9) . ?
Co2 O6 2.083(8) . ?
Co2 O5 2.101(8) . ?
Co2 O18 2.127(7) . ?
Co2 O12 2.127(7) . ?
Co3 O26 2.072(7) . ?
Co3 O32 2.075(8) . ?
Co3 O21 2.083(7) . ?
Co3 O33 2.093(7) . ?
Co3 O20 2.104(8) . ?
Co3 O27 2.131(7) . ?
Co4 O29 2.059(8) . ?
Co4 O23 2.066(8) . ?
Co4 O35 2.079(8) . ?
Co4 O24 2.099(7) . ?
Co4 O36 2.103(7) . ?
Co4 O30 2.107(8) . ?
Co5 O2W 2.053(10) . ?
Co5 O6W 2.066(11) . ?
Co5 O1W 2.086(11) . ?
Co5 O4W 2.106(11) . ?
Co5 O3W 2.097(12) . ?
Co5 O5W 2.117(10) . ?
O17 C30 1.273(13) . ?
O11 C20 1.256(14) . ?
O27 C47 1.206(13) . ?
O30 C49 1.233(12) . ?
O36 C59 1.235(12) . ?
O21 C37 1.223(12) . ?
Co6 O12W 2.022(12) . ?
Co6 O11W 2.065(14) . ?
Co6 O10W 2.061(10) . ?
Co6 O8W 2.064(15) . ?
Co6 O7W 2.079(9) . ?
Co6 O9W 2.113(14) . ?
N6 C29 1.326(13) . ?
N6 C22 1.428(14) . ?
N6 H6N 0.8600 . ?
N2 C9 1.297(13) . ?
N2 C2 1.422(14) . ?
N2 H2N 0.8600 . ?
O2 C8 1.295(13) . ?
O4 C10 1.254(14) . ?
C50 O28 1.197(14) . ?
C50 O29 1.292(14) . ?
C50 C49 1.527(15) . ?
O5 C10 1.226(14) . ?
N4 C19 1.312(13) . ?
N4 C12 1.411(13) . ?
N4 H4N 0.8600 . ?
N3 C17 1.300(13) . ?
N3 C16 1.433(14) . ?
N3 H3N 0.8600 . ?
O8 C18 1.301(14) . ?
O14 C28 1.256(14) . ?
N10 C49 1.309(14) . ?
N10 C42 1.441(14) . ?
N10 H10N 0.8600 . ?
N12 C59 1.349(13) . ?
N12 C52 1.408(13) . ?
N12 H12N 0.8600 . ?
O33 C57 1.242(12) . ?
O31 C58 1.227(14) . ?
O32 C58 1.254(13) . ?
O19 C38 1.220(12) . ?
O23 C40 1.249(14) . ?
O22 C40 1.214(14) . ?
O25 C48 1.229(12) . ?
C21 C26 1.352(15) . ?
C21 C22 1.384(16) . ?
C21 H21 0.9300 . ?
O18 C29 1.215(12) . ?
O16 C30 1.207(14) . ?
O6 C9 1.267(12) . ?
C1 C2 1.351(15) . ?
C1 C6 1.397(15) . ?
C1 H1 0.9300 . ?
N1 C7 1.333(14) . ?
N1 C6 1.388(14) . ?
N1 H1N 0.8600 . ?
C7 O3 1.238(13) . ?
C7 C8 1.504(16) . ?
O9 C17 1.234(12) . ?
O10 C20 1.187(13) . ?
C47 N9 1.360(14) . ?
C47 C48 1.561(14) . ?
C42 C43 1.360(15) . ?
C42 C41 1.394(15) . ?
O34 C60 1.226(14) . ?
C54 C55 1.353(18) . ?
C54 C53 1.382(17) . ?
C54 H54 0.9300 . ?
O24 C39 1.224(12) . ?
C37 N7 1.343(13) . ?
C37 C38 1.541(15) . ?
O26 C48 1.261(12) . ?
O4W H4A 0.9937 . ?
O4W H4B 0.9941 . ?
O2W H2A 0.9904 . ?
O2W H2B 0.9925 . ?
O3W H3A 0.9951 . ?
O3W H3B 0.9957 . ?
O5W H5A 0.9908 . ?
O5W H5B 1.0014 . ?
O6W H6A 0.9930 . ?
O6W H6B 0.9941 . ?
O1W H1A 0.9940 . ?
O1W H1B 0.9937 . ?
O15 C27 1.252(12) . ?
C27 N5 1.313(14) . ?
C27 C28 1.531(16) . ?
N5 C26 1.439(15) . ?
N5 H5N 0.8600 . ?
C26 C25 1.309(16) . ?
C22 C23 1.376(16) . ?
C29 C30 1.553(15) . ?
C9 C10 1.565(16) . ?
C2 C3 1.411(15) . ?
C6 C5 1.386(15) . ?
C8 O1 1.221(14) . ?
C5 C4 1.421(17) . ?
C5 H5 0.9300 . ?
C4 C3 1.356(17) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
O12 C19 1.252(12) . ?
C19 C20 1.573(15) . ?
C12 C11 1.373(15) . ?
C12 C13 1.387(16) . ?
C11 C16 1.386(15) . ?
C11 H11 0.9300 . ?
C16 C15 1.389(16) . ?
C17 C18 1.545(15) . ?
C18 O7 1.183(13) . ?
C28 O13 1.250(13) . ?
N9 C46 1.398(14) . ?
N9 H9N 0.8600 . ?
C46 C45 1.341(16) . ?
C46 C41 1.385(15) . ?
C45 C44 1.462(18) . ?
C45 H45 0.9300 . ?
C44 C43 1.320(17) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
O35 C60 1.279(15) . ?
C60 C59 1.551(14) . ?
C52 C53 1.371(15) . ?
C52 C51 1.388(15) . ?
C51 C56 1.433(15) . ?
C51 H51 0.9300 . ?
C56 C55 1.338(15) . ?
C56 N11 1.434(14) . ?
N11 C57 1.324(13) . ?
N11 H11N 0.8600 . ?
C57 C58 1.550(15) . ?
C55 H55 0.9300 . ?
C53 H53 0.9300 . ?
C39 N8 1.320(13) . ?
C39 C40 1.510(16) . ?
N8 C32 1.423(13) . ?
N8 H8N 0.8600 . ?
C32 C33 1.386(14) . ?
C32 C31 1.409(14) . ?
C31 C36 1.380(14) . ?
C31 H31 0.9300 . ?
C36 C35 1.403(15) . ?
C36 N7 1.433(12) . ?
N7 H7N 0.8600 . ?
C38 O20 1.297(13) . ?
C35 C34 1.357(16) . ?
C35 H35 0.9300 . ?
C34 C33 1.371(16) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C41 H41 0.9300 . ?
O10W H10A 0.9333 . ?
O10W H10B 0.9773 . ?
O11W H11A 0.9862 . ?
O11W H11B 0.9983 . ?
O7W H7A 0.9967 . ?
O7W H7B 0.9958 . ?
O8W H8A 0.9938 . ?
O8W H8B 0.9761 . ?
C15 C14 1.393(18) . ?
C15 H15 0.9300 . ?
O12W H12A 0.9994 . ?
O12W H12B 0.9870 . ?
C13 C14 1.344(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
O9W H9A 0.9678 . ?
O9W H9B 1.0206 . ?
C25 C24 1.37(2) . ?
C25 H25 0.9300 . ?
C24 C23 1.40(2) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
O15W H15A 0.9958 . ?
O15W H15B 1.0114 . ?
O1S S1S 1.83(3) . ?
O14W H14A 0.8838 . ?
O14W H14B 0.9921 . ?
O17W H17A 0.9916 . ?
O17W H17B 0.9990 . ?
O13W H13A 0.9959 . ?
O13W H13B 0.9885 . ?
S1S C1S 1.78(3) . ?
S1S C2S 1.80(2) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Co1 O8 91.7(3) . . ?
O14 Co1 O2 92.0(3) . . ?
O8 Co1 O2 93.1(4) . . ?
O14 Co1 O3 96.5(3) . . ?
O8 Co1 O3 168.6(3) . . ?
O2 Co1 O3 78.7(3) . . ?
O14 Co1 O15 79.8(3) . . ?
O8 Co1 O15 92.5(3) . . ?
O2 Co1 O15 170.2(3) . . ?
O3 Co1 O15 96.8(3) . . ?
O14 Co1 O9 169.6(3) . . ?
O8 Co1 O9 78.8(3) . . ?
O2 Co1 O9 92.5(3) . . ?
O3 Co1 O9 93.6(3) . . ?
O15 Co1 O9 96.4(3) . . ?
O11 Co2 O17 96.1(3) . . ?
O11 Co2 O6 91.2(3) . . ?
O17 Co2 O6 171.3(3) . . ?
O11 Co2 O5 94.0(3) . . ?
O17 Co2 O5 94.9(3) . . ?
O6 Co2 O5 79.9(3) . . ?
O11 Co2 O18 172.3(3) . . ?
O17 Co2 O18 78.2(3) . . ?
O6 Co2 O18 94.9(3) . . ?
O5 Co2 O18 91.6(3) . . ?
O11 Co2 O12 78.9(3) . . ?
O17 Co2 O12 93.5(3) . . ?
O6 Co2 O12 92.5(3) . . ?
O5 Co2 O12 169.5(3) . . ?
O18 Co2 O12 96.2(3) . . ?
O26 Co3 O32 94.4(3) . . ?
O26 Co3 O21 93.9(3) . . ?
O32 Co3 O21 169.9(3) . . ?
O26 Co3 O33 170.6(3) . . ?
O32 Co3 O33 79.2(3) . . ?
O21 Co3 O33 93.3(3) . . ?
O26 Co3 O20 100.1(3) . . ?
O32 Co3 O20 93.6(3) . . ?
O21 Co3 O20 79.2(3) . . ?
O33 Co3 O20 87.2(3) . . ?
O26 Co3 O27 80.2(3) . . ?
O32 Co3 O27 92.7(3) . . ?
O21 Co3 O27 94.5(3) . . ?
O33 Co3 O27 93.2(3) . . ?
O20 Co3 O27 173.7(3) . . ?
O29 Co4 O23 94.6(3) . . ?
O29 Co4 O35 94.9(3) . . ?
O23 Co4 O35 93.1(4) . . ?
O29 Co4 O24 169.8(3) . . ?
O23 Co4 O24 78.7(3) . . ?
O35 Co4 O24 93.1(3) . . ?
O29 Co4 O36 95.7(3) . . ?
O23 Co4 O36 167.4(3) . . ?
O35 Co4 O36 78.9(3) . . ?
O24 Co4 O36 92.0(3) . . ?
O29 Co4 O30 78.9(3) . . ?
O23 Co4 O30 91.5(3) . . ?
O35 Co4 O30 172.6(3) . . ?
O24 Co4 O30 93.5(3) . . ?
O36 Co4 O30 97.5(3) . . ?
O2W Co5 O6W 96.4(5) . . ?
O2W Co5 O1W 87.0(4) . . ?
O6W Co5 O1W 88.4(4) . . ?
O2W Co5 O4W 177.8(4) . . ?
O6W Co5 O4W 84.8(5) . . ?
O1W Co5 O4W 91.1(5) . . ?
O2W Co5 O3W 92.5(4) . . ?
O6W Co5 O3W 91.0(5) . . ?
O1W Co5 O3W 179.2(6) . . ?
O4W Co5 O3W 89.4(5) . . ?
O2W Co5 O5W 88.0(4) . . ?
O6W Co5 O5W 175.3(5) . . ?
O1W Co5 O5W 90.1(5) . . ?
O4W Co5 O5W 90.8(4) . . ?
O3W Co5 O5W 90.5(5) . . ?
C30 O17 Co2 116.5(7) . . ?
C20 O11 Co2 117.1(7) . . ?
C47 O27 Co3 109.7(7) . . ?
C49 O30 Co4 111.6(7) . . ?
C59 O36 Co4 112.2(7) . . ?
C37 O21 Co3 112.9(7) . . ?
O12W Co6 O11W 176.3(5) . . ?
O12W Co6 O10W 91.5(6) . . ?
O11W Co6 O10W 88.0(6) . . ?
O12W Co6 O8W 92.3(7) . . ?
O11W Co6 O8W 88.1(8) . . ?
O10W Co6 O8W 175.4(7) . . ?
O12W Co6 O7W 89.4(5) . . ?
O11W Co6 O7W 94.3(4) . . ?
O10W Co6 O7W 89.2(4) . . ?
O8W Co6 O7W 93.4(7) . . ?
O12W Co6 O9W 91.5(5) . . ?
O11W Co6 O9W 84.8(5) . . ?
O10W Co6 O9W 89.6(6) . . ?
O8W Co6 O9W 87.7(8) . . ?
O7W Co6 O9W 178.5(6) . . ?
C29 N6 C22 129.7(10) . . ?
C29 N6 H6N 115.1 . . ?
C22 N6 H6N 115.1 . . ?
C9 N2 C2 124.9(9) . . ?
C9 N2 H2N 117.5 . . ?
C2 N2 H2N 117.5 . . ?
C8 O2 Co1 115.9(7) . . ?
O28 C50 O29 127.1(12) . . ?
O28 C50 C49 120.6(12) . . ?
O29 C50 C49 112.2(10) . . ?
C10 O5 Co2 114.0(8) . . ?
C19 N4 C12 127.6(10) . . ?
C19 N4 H4N 116.2 . . ?
C12 N4 H4N 116.2 . . ?
C17 N3 C16 127.5(10) . . ?
C17 N3 H3N 116.3 . . ?
C16 N3 H3N 116.3 . . ?
C18 O8 Co1 116.7(7) . . ?
C28 O14 Co1 114.1(7) . . ?
C49 N10 C42 127.3(9) . . ?
C49 N10 H10N 116.4 . . ?
C42 N10 H10N 116.4 . . ?
C59 N12 C52 129.5(9) . . ?
C59 N12 H12N 115.2 . . ?
C52 N12 H12N 115.2 . . ?
C57 O33 Co3 112.9(7) . . ?
C58 O32 Co3 115.1(7) . . ?
C50 O29 Co4 116.1(7) . . ?
C40 O23 Co4 115.0(8) . . ?
C26 C21 C22 118.1(10) . . ?
C26 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C29 O18 Co2 112.4(7) . . ?
C9 O6 Co2 112.6(7) . . ?
C2 C1 C6 119.5(10) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C7 N1 C6 131.4(10) . . ?
C7 N1 H1N 114.3 . . ?
C6 N1 H1N 114.3 . . ?
O3 C7 N1 124.4(10) . . ?
O3 C7 C8 122.6(10) . . ?
N1 C7 C8 112.9(10) . . ?
C17 O9 Co1 112.1(7) . . ?
O27 C47 N9 126.4(10) . . ?
O27 C47 C48 122.1(10) . . ?
N9 C47 C48 111.5(10) . . ?
C43 C42 C41 121.8(11) . . ?
C43 C42 N10 118.5(10) . . ?
C41 C42 N10 119.6(10) . . ?
O30 C49 N10 124.9(10) . . ?
O30 C49 C50 120.7(10) . . ?
N10 C49 C50 114.4(10) . . ?
C55 C54 C53 122.5(11) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C39 O24 Co4 111.6(7) . . ?
O21 C37 N7 125.5(10) . . ?
O21 C37 C38 120.9(9) . . ?
N7 C37 C38 113.3(9) . . ?
C48 O26 Co3 114.5(7) . . ?
Co5 O4W H4A 106.7 . . ?
Co5 O4W H4B 109.2 . . ?
H4A O4W H4B 107.5 . . ?
Co5 O2W H2A 109.3 . . ?
Co5 O2W H2B 125.2 . . ?
H2A O2W H2B 125.4 . . ?
Co5 O3W H3A 108.7 . . ?
Co5 O3W H3B 108.6 . . ?
H3A O3W H3B 110.4 . . ?
Co5 O5W H5A 110.0 . . ?
Co5 O5W H5B 109.4 . . ?
H5A O5W H5B 108.9 . . ?
Co5 O6W H6A 109.8 . . ?
Co5 O6W H6B 125.0 . . ?
H6A O6W H6B 125.2 . . ?
Co5 O1W H1A 108.7 . . ?
Co5 O1W H1B 109.6 . . ?
H1A O1W H1B 109.3 . . ?
C27 O15 Co1 111.9(7) . . ?
O15 C27 N5 124.9(10) . . ?
O15 C27 C28 117.8(10) . . ?
N5 C27 C28 117.3(10) . . ?
C27 N5 C26 128.6(10) . . ?
C27 N5 H5N 115.7 . . ?
C26 N5 H5N 115.7 . . ?
C25 C26 C21 122.5(12) . . ?
C25 C26 N5 116.9(11) . . ?
C21 C26 N5 120.6(10) . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 N6 115.9(11) . . ?
C21 C22 N6 123.2(10) . . ?
O18 C29 N6 127.2(10) . . ?
O18 C29 C30 120.2(10) . . ?
N6 C29 C30 112.5(9) . . ?
O16 C30 O17 127.9(11) . . ?
O16 C30 C29 119.8(11) . . ?
O17 C30 C29 112.2(10) . . ?
O6 C9 N2 126.3(10) . . ?
O6 C9 C10 117.0(10) . . ?
N2 C9 C10 116.7(10) . . ?
C1 C2 C3 121.0(11) . . ?
C1 C2 N2 122.2(10) . . ?
C3 C2 N2 116.9(10) . . ?
C5 C6 N1 116.0(11) . . ?
C5 C6 C1 120.6(11) . . ?
N1 C6 C1 123.4(10) . . ?
O1 C8 O2 126.2(11) . . ?
O1 C8 C7 122.3(11) . . ?
O2 C8 C7 111.4(11) . . ?
C7 O3 Co1 111.3(7) . . ?
C6 C5 C4 118.9(12) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C3 C4 C5 119.8(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 120.0(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
O5 C10 O4 127.2(12) . . ?
O5 C10 C9 116.4(10) . . ?
O4 C10 C9 116.3(12) . . ?
C19 O12 Co2 112.3(6) . . ?
O12 C19 N4 126.7(10) . . ?
O12 C19 C20 117.5(10) . . ?
N4 C19 C20 115.7(9) . . ?
C11 C12 C13 119.7(11) . . ?
C11 C12 N4 121.5(11) . . ?
C13 C12 N4 118.8(10) . . ?
C12 C11 C16 120.7(10) . . ?
C12 C11 H11 119.7 . . ?
C16 C11 H11 119.7 . . ?
C11 C16 C15 119.4(11) . . ?
C11 C16 N3 124.1(10) . . ?
C15 C16 N3 116.4(10) . . ?
O9 C17 N3 126.0(11) . . ?
O9 C17 C18 120.3(10) . . ?
N3 C17 C18 113.6(10) . . ?
O7 C18 O8 128.4(11) . . ?
O7 C18 C17 120.0(12) . . ?
O8 C18 C17 111.5(10) . . ?
O10 C20 O11 129.8(12) . . ?
O10 C20 C19 116.9(11) . . ?
O11 C20 C19 113.3(10) . . ?
O13 C28 O14 125.9(11) . . ?
O13 C28 C27 118.1(11) . . ?
O14 C28 C27 115.8(10) . . ?
C47 N9 C46 130.4(10) . . ?
C47 N9 H9N 114.8 . . ?
C46 N9 H9N 114.8 . . ?
C45 C46 C41 120.7(11) . . ?
C45 C46 N9 117.6(11) . . ?
C41 C46 N9 121.6(10) . . ?
C46 C45 C44 118.7(12) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C43 C44 C45 120.3(12) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C43 C42 119.6(12) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C60 O35 Co4 116.4(7) . . ?
O34 C60 O35 129.4(11) . . ?
O34 C60 C59 118.7(11) . . ?
O35 C60 C59 111.8(11) . . ?
O36 C59 N12 124.2(9) . . ?
O36 C59 C60 120.6(10) . . ?
N12 C59 C60 115.2(10) . . ?
C53 C52 C51 122.2(10) . . ?
C53 C52 N12 117.1(10) . . ?
C51 C52 N12 120.5(9) . . ?
C52 C51 C56 115.2(10) . . ?
C52 C51 H51 122.4 . . ?
C56 C51 H51 122.4 . . ?
C55 C56 C51 123.3(11) . . ?
C55 C56 N11 118.9(10) . . ?
C51 C56 N11 117.8(10) . . ?
C57 N11 C56 128.4(9) . . ?
C57 N11 H11N 115.8 . . ?
C56 N11 H11N 115.8 . . ?
O33 C57 N11 125.9(10) . . ?
O33 C57 C58 118.0(10) . . ?
N11 C57 C58 116.0(9) . . ?
O31 C58 O32 127.7(11) . . ?
O31 C58 C57 117.6(11) . . ?
O32 C58 C57 114.5(10) . . ?
C56 C55 C54 118.3(11) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C52 C53 C54 118.4(11) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
O24 C39 N8 123.9(10) . . ?
O24 C39 C40 119.9(10) . . ?
N8 C39 C40 116.2(9) . . ?
C39 N8 C32 130.4(9) . . ?
C39 N8 H8N 114.8 . . ?
C32 N8 H8N 114.8 . . ?
C33 C32 C31 119.0(10) . . ?
C33 C32 N8 119.8(10) . . ?
C31 C32 N8 121.2(9) . . ?
C36 C31 C32 118.1(9) . . ?
C36 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C36 C35 121.5(10) . . ?
C31 C36 N7 121.8(9) . . ?
C35 C36 N7 116.7(10) . . ?
C37 N7 C36 124.9(9) . . ?
C37 N7 H7N 117.6 . . ?
C36 N7 H7N 117.6 . . ?
O19 C38 O20 125.8(10) . . ?
O19 C38 C37 121.7(10) . . ?
O20 C38 C37 112.5(9) . . ?
C34 C35 C36 119.6(11) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C34 C33 119.8(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C33 C32 121.9(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
O22 C40 O23 126.9(13) . . ?
O22 C40 C39 118.8(11) . . ?
O23 C40 C39 114.4(10) . . ?
C46 C41 C42 118.6(10) . . ?
C46 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
Co6 O10W H10A 118.3 . . ?
Co6 O10W H10B 125.0 . . ?
H10A O10W H10B 90.5 . . ?
Co6 O11W H11A 109.1 . . ?
Co6 O11W H11B 108.9 . . ?
H11A O11W H11B 109.6 . . ?
Co6 O7W H7A 109.3 . . ?
Co6 O7W H7B 109.1 . . ?
H7A O7W H7B 109.0 . . ?
C38 O20 Co3 114.1(7) . . ?
O25 C48 O26 128.6(10) . . ?
O25 C48 C47 117.9(10) . . ?
O26 C48 C47 113.5(9) . . ?
Co6 O8W H8A 108.4 . . ?
Co6 O8W H8B 111.0 . . ?
H8A O8W H8B 110.8 . . ?
C14 C15 C16 118.5(12) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
Co6 O12W H12A 109.1 . . ?
Co6 O12W H12B 109.3 . . ?
H12A O12W H12B 109.4 . . ?
C14 C13 C12 119.7(12) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 121.9(14) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
Co6 O9W H9A 108.9 . . ?
Co6 O9W H9B 109.3 . . ?
H9A O9W H9B 109.2 . . ?
C26 C25 C24 121.6(13) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C24 C23 118.7(13) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C22 C23 C24 118.2(13) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
H15A O15W H15B 108.2 . . ?
H14A O14W H14B 138.9 . . ?
H17A O17W H17B 109.1 . . ?
H13A O13W H13B 109.7 . . ?
C1S S1S C2S 93.7(18) . . ?
C1S S1S O1S 110(2) . . ?
C2S S1S O1S 112(2) . . ?
S1S C2S H2S1 109.5 . . ?
S1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
S1S C1S H1S1 109.5 . . ?
S1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
O28 C50 O29 Co4 -173.2(12) . . . . ?
C49 C50 O29 Co4 1.8(13) . . . . ?
C6 N1 C7 O3 -5(2) . . . . ?
C6 N1 C7 C8 173.6(12) . . . . ?
Co3 O27 C47 N9 -178.8(9) . . . . ?
Co3 O27 C47 C48 -0.7(13) . . . . ?
C49 N10 C42 C43 -143.6(13) . . . . ?
C49 N10 C42 C41 39.0(18) . . . . ?
Co4 O30 C49 N10 173.4(9) . . . . ?
Co4 O30 C49 C50 -7.8(13) . . . . ?
C42 N10 C49 O30 -7.8(19) . . . . ?
C42 N10 C49 C50 173.3(11) . . . . ?
O28 C50 C49 O30 179.8(13) . . . . ?
O29 C50 C49 O30 4.3(16) . . . . ?
O28 C50 C49 N10 -1.3(18) . . . . ?
O29 C50 C49 N10 -176.8(10) . . . . ?
Co3 O21 C37 N7 175.8(8) . . . . ?
Co3 O21 C37 C38 2.5(12) . . . . ?
Co1 O15 C27 N5 -179.3(10) . . . . ?
Co1 O15 C27 C28 -0.2(12) . . . . ?
O15 C27 N5 C26 2(2) . . . . ?
C28 C27 N5 C26 -177.3(11) . . . . ?
C22 C21 C26 C25 -2(2) . . . . ?
C22 C21 C26 N5 178.5(11) . . . . ?
C27 N5 C26 C25 157.4(14) . . . . ?
C27 N5 C26 C21 -22.9(19) . . . . ?
C26 C21 C22 C23 2(2) . . . . ?
C26 C21 C22 N6 -177.3(12) . . . . ?
C29 N6 C22 C23 158.7(14) . . . . ?
C29 N6 C22 C21 -22(2) . . . . ?
Co2 O18 C29 N6 -179.1(10) . . . . ?
Co2 O18 C29 C30 5.3(13) . . . . ?
C22 N6 C29 O18 3(2) . . . . ?
C22 N6 C29 C30 178.6(12) . . . . ?
Co2 O17 C30 O16 176.9(12) . . . . ?
Co2 O17 C30 C29 -4.6(13) . . . . ?
O18 C29 C30 O16 178.0(12) . . . . ?
N6 C29 C30 O16 1.8(17) . . . . ?
O18 C29 C30 O17 -0.7(16) . . . . ?
N6 C29 C30 O17 -176.9(10) . . . . ?
Co2 O6 C9 N2 -177.5(9) . . . . ?
Co2 O6 C9 C10 1.7(12) . . . . ?
C2 N2 C9 O6 4.6(18) . . . . ?
C2 N2 C9 C10 -174.6(9) . . . . ?
C6 C1 C2 C3 1.2(18) . . . . ?
C6 C1 C2 N2 179.6(10) . . . . ?
C9 N2 C2 C1 -39.0(17) . . . . ?
C9 N2 C2 C3 139.5(11) . . . . ?
C7 N1 C6 C5 177.8(13) . . . . ?
C7 N1 C6 C1 -5(2) . . . . ?
C2 C1 C6 C5 -4.2(19) . . . . ?
C2 C1 C6 N1 178.8(11) . . . . ?
Co1 O2 C8 O1 172.7(13) . . . . ?
Co1 O2 C8 C7 -3.6(13) . . . . ?
O3 C7 C8 O1 -175.0(13) . . . . ?
N1 C7 C8 O1 6.9(19) . . . . ?
O3 C7 C8 O2 1.5(17) . . . . ?
N1 C7 C8 O2 -176.6(11) . . . . ?
N1 C7 O3 Co1 179.3(10) . . . . ?
C8 C7 O3 Co1 1.3(14) . . . . ?
N1 C6 C5 C4 -177.7(12) . . . . ?
C1 C6 C5 C4 5.1(19) . . . . ?
C6 C5 C4 C3 -3(2) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C1 C2 C3 C4 0.8(19) . . . . ?
N2 C2 C3 C4 -177.7(11) . . . . ?
Co2 O5 C10 O4 175.3(10) . . . . ?
Co2 O5 C10 C9 -1.9(12) . . . . ?
O6 C9 C10 O5 0.1(15) . . . . ?
N2 C9 C10 O5 179.4(10) . . . . ?
O6 C9 C10 O4 -177.4(10) . . . . ?
N2 C9 C10 O4 1.9(15) . . . . ?
Co2 O12 C19 N4 -178.6(9) . . . . ?
Co2 O12 C19 C20 -0.6(11) . . . . ?
C12 N4 C19 O12 2.3(19) . . . . ?
C12 N4 C19 C20 -175.7(11) . . . . ?
C19 N4 C12 C11 -33.7(18) . . . . ?
C19 N4 C12 C13 146.3(13) . . . . ?
C13 C12 C11 C16 0.9(18) . . . . ?
N4 C12 C11 C16 -179.1(11) . . . . ?
C12 C11 C16 C15 0.9(18) . . . . ?
C12 C11 C16 N3 -176.2(11) . . . . ?
C17 N3 C16 C11 -16.8(19) . . . . ?
C17 N3 C16 C15 166.0(13) . . . . ?
Co1 O9 C17 N3 -175.1(10) . . . . ?
Co1 O9 C17 C18 9.0(14) . . . . ?
C16 N3 C17 O9 2(2) . . . . ?
C16 N3 C17 C18 178.2(11) . . . . ?
Co1 O8 C18 O7 178.5(13) . . . . ?
Co1 O8 C18 C17 -0.8(14) . . . . ?
O9 C17 C18 O7 174.8(14) . . . . ?
N3 C17 C18 O7 -1.6(19) . . . . ?
O9 C17 C18 O8 -5.8(17) . . . . ?
N3 C17 C18 O8 177.8(11) . . . . ?
Co2 O11 C20 O10 -170.1(13) . . . . ?
Co2 O11 C20 C19 10.4(13) . . . . ?
O12 C19 C20 O10 174.0(11) . . . . ?
N4 C19 C20 O10 -7.8(16) . . . . ?
O12 C19 C20 O11 -6.4(15) . . . . ?
N4 C19 C20 O11 171.7(10) . . . . ?
Co1 O14 C28 O13 166.5(12) . . . . ?
Co1 O14 C28 C27 -8.3(13) . . . . ?
O15 C27 C28 O13 -169.4(12) . . . . ?
N5 C27 C28 O13 9.8(18) . . . . ?
O15 C27 C28 O14 5.9(16) . . . . ?
N5 C27 C28 O14 -174.9(11) . . . . ?
O27 C47 N9 C46 0(2) . . . . ?
C48 C47 N9 C46 -178.2(11) . . . . ?
C47 N9 C46 C45 -171.8(13) . . . . ?
C47 N9 C46 C41 12(2) . . . . ?
C41 C46 C45 C44 1(2) . . . . ?
N9 C46 C45 C44 -174.7(13) . . . . ?
C46 C45 C44 C43 -5(2) . . . . ?
C45 C44 C43 C42 8(2) . . . . ?
C41 C42 C43 C44 -6(2) . . . . ?
N10 C42 C43 C44 177.0(13) . . . . ?
Co4 O35 C60 O34 -179.9(11) . . . . ?
Co4 O35 C60 C59 -4.9(12) . . . . ?
Co4 O36 C59 N12 -179.4(9) . . . . ?
Co4 O36 C59 C60 0.0(12) . . . . ?
C52 N12 C59 O36 -0.9(19) . . . . ?
C52 N12 C59 C60 179.6(10) . . . . ?
O34 C60 C59 O36 178.9(11) . . . . ?
O35 C60 C59 O36 3.3(15) . . . . ?
O34 C60 C59 N12 -1.6(15) . . . . ?
O35 C60 C59 N12 -177.2(10) . . . . ?
C59 N12 C52 C53 -161.5(11) . . . . ?
C59 N12 C52 C51 13.9(18) . . . . ?
C53 C52 C51 C56 -2.6(17) . . . . ?
N12 C52 C51 C56 -177.7(9) . . . . ?
C52 C51 C56 C55 3.3(16) . . . . ?
C52 C51 C56 N11 -178.0(10) . . . . ?
C55 C56 N11 C57 -146.8(11) . . . . ?
C51 C56 N11 C57 34.5(15) . . . . ?
Co3 O33 C57 N11 173.6(8) . . . . ?
Co3 O33 C57 C58 -4.3(12) . . . . ?
C56 N11 C57 O33 -5.8(18) . . . . ?
C56 N11 C57 C58 172.2(9) . . . . ?
Co3 O32 C58 O31 -177.6(11) . . . . ?
Co3 O32 C58 C57 -2.3(12) . . . . ?
O33 C57 C58 O31 -179.6(11) . . . . ?
N11 C57 C58 O31 2.3(16) . . . . ?
O33 C57 C58 O32 4.7(15) . . . . ?
N11 C57 C58 O32 -173.5(10) . . . . ?
C51 C56 C55 C54 -2.5(18) . . . . ?
N11 C56 C55 C54 178.9(11) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C51 C52 C53 C54 1.2(18) . . . . ?
N12 C52 C53 C54 176.5(11) . . . . ?
C55 C54 C53 C52 -0.3(19) . . . . ?
Co4 O24 C39 N8 175.4(9) . . . . ?
Co4 O24 C39 C40 -5.8(14) . . . . ?
O24 C39 N8 C32 5.9(19) . . . . ?
C40 C39 N8 C32 -172.9(11) . . . . ?
C39 N8 C32 C33 -175.1(12) . . . . ?
C39 N8 C32 C31 5.0(18) . . . . ?
C33 C32 C31 C36 -3.1(16) . . . . ?
N8 C32 C31 C36 176.7(10) . . . . ?
C32 C31 C36 C35 2.0(16) . . . . ?
C32 C31 C36 N7 -177.6(9) . . . . ?
O21 C37 N7 C36 3.9(17) . . . . ?
C38 C37 N7 C36 177.6(9) . . . . ?
C31 C36 N7 C37 41.6(15) . . . . ?
C35 C36 N7 C37 -138.1(11) . . . . ?
O21 C37 C38 O19 -173.9(12) . . . . ?
N7 C37 C38 O19 12.1(16) . . . . ?
O21 C37 C38 O20 2.9(15) . . . . ?
N7 C37 C38 O20 -171.2(10) . . . . ?
C31 C36 C35 C34 1.1(19) . . . . ?
N7 C36 C35 C34 -179.3(11) . . . . ?
C36 C35 C34 C33 -3(2) . . . . ?
C35 C34 C33 C32 2(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
N8 C32 C33 C34 -178.7(12) . . . . ?
Co4 O23 C40 O22 175.5(16) . . . . ?
Co4 O23 C40 C39 -4.2(16) . . . . ?
O24 C39 C40 O22 -172.6(14) . . . . ?
N8 C39 C40 O22 6(2) . . . . ?
O24 C39 C40 O23 7.1(19) . . . . ?
N8 C39 C40 O23 -174.0(12) . . . . ?
C45 C46 C41 C42 1(2) . . . . ?
N9 C46 C41 C42 176.5(11) . . . . ?
C43 C42 C41 C46 1(2) . . . . ?
N10 C42 C41 C46 178.7(11) . . . . ?
O19 C38 O20 Co3 169.9(11) . . . . ?
C37 C38 O20 Co3 -6.7(12) . . . . ?
Co3 O26 C48 O25 -179.4(11) . . . . ?
Co3 O26 C48 C47 -1.4(12) . . . . ?
O27 C47 C48 O25 179.7(11) . . . . ?
N9 C47 C48 O25 -1.9(16) . . . . ?
O27 C47 C48 O26 1.5(16) . . . . ?
N9 C47 C48 O26 179.8(10) . . . . ?
C11 C16 C15 C14 0(2) . . . . ?
N3 C16 C15 C14 177.3(15) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
N4 C12 C13 C14 176.3(15) . . . . ?
C12 C13 C14 C15 5(3) . . . . ?
C16 C15 C14 C13 -3(3) . . . . ?
C21 C26 C25 C24 2(3) . . . . ?
N5 C26 C25 C24 -178(2) . . . . ?
C26 C25 C24 C23 -3(4) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
N6 C22 C23 C24 176.9(18) . . . . ?
C25 C24 C23 C22 3(3) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.075



