# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2128849'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H11 N3 O2 S'
_chemical_formula_sum            'C14 H11 N3 O2 S'
_chemical_formula_weight         285.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   12.5784(4)
_cell_length_b                   5.23110(10)
_cell_length_c                   19.7962(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.161(3)
_cell_angle_gamma                90
_cell_volume                     1257.23(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    2512
_cell_measurement_theta_min      3.5770
_cell_measurement_theta_max      71.6930

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.199
_diffrn_reflns_number            4305
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.641
_diffrn_reflns_theta_max         72.176
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2405
_reflns_number_gt                2152
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0411P)²+0.2220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.80997(10) 0.9952(2) 0.53864(7) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.79573(11) 1.1915(2) 0.48618(7) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.69421(12) 1.2201(3) 0.43442(7) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.684316 1.349312 0.401093 0.030 Uiso 1 1 calc R U . . .
C4 C 0.61178(11) 1.0519(3) 0.43522(7) 0.0252(3) Uani 1 1 d . . . . .
H2 H 0.544666 1.066898 0.401765 0.030 Uiso 1 1 calc R U . . .
C5 C 0.62611(11) 0.8539(3) 0.48606(7) 0.0222(3) Uani 1 1 d . . . . .
H3 H 0.568132 0.741069 0.483741 0.027 Uiso 1 1 calc R U . . .
C6 C 0.72107(11) 0.8210(2) 0.53831(7) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.79933(10) 0.6007(2) 0.64399(7) 0.0197(3) Uani 1 1 d . . . . .
H4 H 0.857914 0.715259 0.653685 0.024 Uiso 1 1 calc R U . . .
C8 C 0.79609(10) 0.3985(2) 0.69363(7) 0.0193(3) Uani 1 1 d . . . . .
C9 C 0.88162(11) 0.3814(3) 0.75573(7) 0.0227(3) Uani 1 1 d . . . . .
H5 H 0.940129 0.495930 0.763712 0.027 Uiso 1 1 calc R U . . .
C10 C 0.87909(11) 0.1965(3) 0.80457(7) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.935458 0.187289 0.845658 0.029 Uiso 1 1 calc R U . . .
C11 C 0.79181(11) 0.0220(2) 0.79258(7) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.791202 -0.104414 0.825518 0.027 Uiso 1 1 calc R U . . .
C12 C 0.70661(10) 0.0354(2) 0.73238(7) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.70737(10) 0.2268(2) 0.68206(7) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.60656(13) -0.2978(3) 0.76972(8) 0.0287(3) Uani 1 1 d . . . . .
H9 H 0.602724 -0.203277 0.810576 0.043 Uiso 1 1 calc R U . . .
H10 H 0.669060 -0.410147 0.781253 0.043 Uiso 1 1 calc R U . . .
H11 H 0.540517 -0.396615 0.753274 0.043 Uiso 1 1 calc R U . . .
N1 N 0.91055(9) 0.9984(2) 0.58381(6) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.88592(10) 1.3379(2) 0.49265(6) 0.0243(2) Uani 1 1 d . . . . .
N3 N 0.72245(9) 0.6244(2) 0.58669(6) 0.0204(2) Uani 1 1 d . . . . .
O1 O 0.62110(8) 0.24104(18) 0.62536(5) 0.0247(2) Uani 1 1 d . . . . .
H8 H 0.631913 0.354751 0.599426 0.037 Uiso 1 1 calc R U . . .
O2 O 0.61753(8) -0.12421(17) 0.71617(5) 0.0243(2) Uani 1 1 d . . . . .
S1 S 0.97771(3) 1.23026(6) 0.55987(2) 0.02425(12) Uani 1 1 d . . . . .


_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
C1 N1 1.3449(17) . ?
C1 C2 1.4383(18) . ?
C1 C6 1.4411(18) . ?
C2 N2 1.3466(18) . ?
C2 C3 1.4206(19) . ?
C3 C4 1.363(2) . ?
C3 H1 0.9300 . ?
C4 C5 1.4223(19) . ?
C4 H2 0.9300 . ?
C5 C6 1.3712(19) . ?
C5 H3 0.9300 . ?
C6 N3 1.4022(17) . ?
C7 N3 1.2897(18) . ?
C7 C8 1.4516(18) . ?
C7 H4 0.9300 . ?
C8 C13 1.4040(18) . ?
C8 C9 1.4089(18) . ?
C9 C10 1.3737(19) . ?
C9 H5 0.9300 . ?
C10 C11 1.3996(19) . ?
C10 H6 0.9300 . ?
C11 C12 1.3805(19) . ?
C11 H7 0.9300 . ?
C12 O2 1.3665(16) . ?
C12 C13 1.4139(18) . ?
C13 O1 1.3439(16) . ?
C14 O2 1.4298(17) . ?
C14 H9 0.9600 . ?
C14 H10 0.9600 . ?
C14 H11 0.9600 . ?
N1 S1 1.6182(11) . ?
N2 S1 1.6178(12) . ?
O1 H8 0.8200 . ?

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 C1 C2 112.89(11) . . ?
N1 C1 C6 127.22(12) . . ?
C2 C1 C6 119.89(12) . . ?
N2 C2 C3 125.79(12) . . ?
N2 C2 C1 113.24(12) . . ?
C3 C2 C1 120.96(12) . . ?
C4 C3 C2 117.83(12) . . ?
C4 C3 H1 121.1 . . ?
C2 C3 H1 121.1 . . ?
C3 C4 C5 121.47(13) . . ?
C3 C4 H2 119.3 . . ?
C5 C4 H2 119.3 . . ?
C6 C5 C4 123.33(12) . . ?
C6 C5 H3 118.3 . . ?
C4 C5 H3 118.3 . . ?
C5 C6 N3 117.39(11) . . ?
C5 C6 C1 116.48(12) . . ?
N3 C6 C1 126.12(12) . . ?
N3 C7 C8 121.21(12) . . ?
N3 C7 H4 119.4 . . ?
C8 C7 H4 119.4 . . ?
C13 C8 C9 119.64(12) . . ?
C13 C8 C7 121.18(12) . . ?
C9 C8 C7 119.13(11) . . ?
C10 C9 C8 120.40(12) . . ?
C10 C9 H5 119.8 . . ?
C8 C9 H5 119.8 . . ?
C9 C10 C11 120.09(13) . . ?
C9 C10 H6 120.0 . . ?
C11 C10 H6 120.0 . . ?
C12 C11 C10 120.71(12) . . ?
C12 C11 H7 119.6 . . ?
C10 C11 H7 119.6 . . ?
O2 C12 C11 125.12(12) . . ?
O2 C12 C13 115.04(12) . . ?
C11 C12 C13 119.83(12) . . ?
O1 C13 C8 122.30(11) . . ?
O1 C13 C12 118.36(11) . . ?
C8 C13 C12 119.32(12) . . ?
O2 C14 H9 109.5 . . ?
O2 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
O2 C14 H11 109.5 . . ?
H9 C14 H11 109.5 . . ?
H10 C14 H11 109.5 . . ?
C1 N1 S1 106.68(9) . . ?
C2 N2 S1 106.42(9) . . ?
C7 N3 C6 122.94(11) . . ?
C13 O1 H8 109.5 . . ?
C12 O2 C14 116.50(11) . . ?
N2 S1 N1 100.77(6) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2128850'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co N6 O4 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H22 Cl2 Co N6 O4 S2'
_chemical_formula_weight         712.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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                   11.0894(7)
_cell_length_b                   12.3519(8)
_cell_length_c                   13.0378(8)
_cell_angle_alpha                90.231(5)
_cell_angle_beta                 111.019(6)
_cell_angle_gamma                114.765(6)
_cell_volume                     1488.43(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.3(4)
_cell_measurement_reflns_used    2887
_cell_measurement_theta_min      3.6860
_cell_measurement_theta_max      72.1080

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    7.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.3(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            10877
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.694
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_full        69.500
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5673
_reflns_number_gt                4230
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.1225P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5673
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.2988(5) 0.2093(4) 0.6636(4) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.4087(5) 0.2078(5) 0.7613(4) 0.0278(10) Uani 1 1 d . . . . .
C3 C 0.4460(5) 0.1108(5) 0.7640(4) 0.0288(10) Uani 1 1 d . . . . .
H3 H 0.516982 0.106694 0.826846 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3730(5) 0.0243(4) 0.6702(4) 0.0277(10) Uani 1 1 d . . . . .
H4 H 0.395415 -0.040402 0.671053 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2638(5) 0.0258(4) 0.5703(4) 0.0260(10) Uani 1 1 d . . . . .
H5 H 0.219615 -0.035642 0.508487 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2245(5) 0.1179(4) 0.5656(4) 0.0216(9) Uani 1 1 d . . . . .
C7 C 0.0534(5) 0.0661(4) 0.3810(4) 0.0228(9) Uani 1 1 d . . . . .
H7 H 0.076659 0.002893 0.374678 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0515(5) 0.0759(4) 0.2829(4) 0.0231(9) Uani 1 1 d . . . . .
C9 C -0.1060(6) -0.0093(4) 0.1844(4) 0.0293(10) Uani 1 1 d . . . . .
H9 H -0.071725 -0.066727 0.187151 0.035 Uiso 1 1 calc R U . . .
C10 C -0.2068(6) -0.0097(4) 0.0861(4) 0.0302(10) Uani 1 1 d . . . . .
H10 H -0.239941 -0.066137 0.022791 0.036 Uiso 1 1 calc R U . . .
C11 C -0.2599(5) 0.0759(4) 0.0815(4) 0.0278(10) Uani 1 1 d . . . . .
H11 H -0.327380 0.076947 0.014370 0.033 Uiso 1 1 calc R U . . .
C12 C -0.2133(5) 0.1584(4) 0.1754(4) 0.0258(9) Uani 1 1 d . . . . .
C13 C -0.1071(5) 0.1621(4) 0.2803(4) 0.0213(9) Uani 1 1 d . . . . .
C14 C -0.3521(7) 0.2582(6) 0.0768(5) 0.0423(13) Uani 1 1 d . . . . .
H14A H -0.306897 0.269353 0.024594 0.063 Uiso 1 1 calc R U . . .
H14B H -0.365517 0.328184 0.089694 0.063 Uiso 1 1 calc R U . . .
H14C H -0.444303 0.187703 0.046959 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2763(5) 0.5129(4) 0.4661(4) 0.0243(9) Uani 1 1 d . . . . .
C16 C 0.3673(5) 0.5919(5) 0.4168(4) 0.0288(10) Uani 1 1 d . . . . .
C17 C 0.4115(6) 0.7177(5) 0.4393(5) 0.0337(11) Uani 1 1 d . . . . .
H17 H 0.471368 0.771816 0.408921 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3634(6) 0.7568(5) 0.5071(5) 0.0356(12) Uani 1 1 d . . . . .
H18 H 0.390779 0.839348 0.521245 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2736(5) 0.6787(5) 0.5577(4) 0.0293(10) Uani 1 1 d . . . . .
H19 H 0.246194 0.711266 0.604777 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2271(5) 0.5557(4) 0.5377(4) 0.0236(9) Uani 1 1 d . . . . .
C21 C 0.0948(5) 0.4930(4) 0.6506(4) 0.0236(9) Uani 1 1 d . . . . .
H21 H 0.121670 0.574752 0.669910 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0112(5) 0.4100(4) 0.7028(4) 0.0242(9) Uani 1 1 d . . . . .
C23 C -0.0152(6) 0.4640(5) 0.7850(4) 0.0312(11) Uani 1 1 d . . . . .
H23 H 0.021419 0.547891 0.799407 0.037 Uiso 1 1 calc R U . . .
C24 C -0.0920(6) 0.3963(5) 0.8423(5) 0.0374(12) Uani 1 1 d . . . . .
H24 H -0.107268 0.433618 0.895233 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1486(6) 0.2683(5) 0.8207(4) 0.0327(11) Uani 1 1 d . . . . .
H25 H -0.199403 0.221592 0.860750 0.039 Uiso 1 1 calc R U . . .
C26 C -0.1286(5) 0.2132(4) 0.7407(4) 0.0259(10) Uani 1 1 d . . . . .
C27 C -0.0489(5) 0.2814(4) 0.6780(4) 0.0244(9) Uani 1 1 d . . . . .
C28 C -0.2424(8) 0.0161(5) 0.7803(6) 0.0468(15) Uani 1 1 d . . . . .
H28A H -0.170871 0.040048 0.855556 0.070 Uiso 1 1 calc R U . . .
H28B H -0.271637 -0.067155 0.753271 0.070 Uiso 1 1 calc R U . . .
H28C H -0.324841 0.025032 0.778903 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2061(9) 0.3731(10) 0.0474(8) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.163686 0.380159 -0.029955 0.097 Uiso 1 1 calc R U . . .
H29B H 0.248672 0.452268 0.093081 0.097 Uiso 1 1 calc R U . . .
N1 N 0.2698(5) 0.3026(4) 0.6718(3) 0.0305(9) Uani 1 1 d . . . . .
N2 N 0.4648(5) 0.3043(4) 0.8439(3) 0.0352(10) Uani 1 1 d . . . . .
N3 N 0.1194(4) 0.1371(3) 0.4781(3) 0.0216(8) Uani 1 1 d . . . . .
N4 N 0.2421(4) 0.3968(4) 0.4411(3) 0.0277(9) Uani 1 1 d . . . . .
N5 N 0.4015(5) 0.5330(4) 0.3542(4) 0.0349(10) Uani 1 1 d . . . . .
N6 N 0.1372(4) 0.4628(3) 0.5768(3) 0.0216(7) Uani 1 1 d . . . . .
O1 O -0.0720(4) 0.2395(3) 0.3655(3) 0.0267(7) Uani 1 1 d . . . . .
O2 O -0.2618(4) 0.2425(3) 0.1802(3) 0.0341(8) Uani 1 1 d . . . . .
O3 O -0.0413(4) 0.2221(3) 0.6002(3) 0.0263(7) Uani 1 1 d . . . . .
O4 O -0.1831(4) 0.0901(3) 0.7114(3) 0.0351(8) Uani 1 1 d . . . . .
S1 S 0.37736(15) 0.38184(13) 0.79596(10) 0.0379(3) Uani 1 1 d . . . . .
S2 S 0.32161(15) 0.38994(12) 0.35953(11) 0.0363(3) Uani 1 1 d . . . . .
CO Co 0.08736(8) 0.28578(6) 0.51684(6) 0.0209(2) Uani 1 1 d . . . . .
CL1 Cl 0.3409(3) 0.3307(2) 0.0635(3) 0.0898(8) Uani 1 1 d . . . . .
CL2 Cl 0.0697(2) 0.2711(3) 0.08429(18) 0.1162(13) Uani 1 1 d . . . . .


_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
C1 N1 1.333(7) . ?
C1 C2 1.419(7) . ?
C1 C6 1.428(6) . ?
C2 N2 1.362(7) . ?
C2 C3 1.418(7) . ?
C3 C4 1.359(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.432(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(7) . ?
C5 H5 0.9300 . ?
C6 N3 1.413(6) . ?
C7 N3 1.303(6) . ?
C7 C8 1.434(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.421(6) . ?
C8 C13 1.433(7) . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C12 O2 1.364(6) . ?
C12 C13 1.435(7) . ?
C13 O1 1.292(5) . ?
C14 O2 1.433(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N4 1.326(6) . ?
C15 C16 1.424(7) . ?
C15 C20 1.432(7) . ?
C16 N5 1.337(7) . ?
C16 C17 1.413(8) . ?
C17 C18 1.359(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.425(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 N6 1.408(6) . ?
C21 N6 1.325(6) . ?
C21 C22 1.427(7) . ?
C21 H21 0.9300 . ?
C22 C27 1.423(7) . ?
C22 C23 1.436(6) . ?
C23 C24 1.360(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9300 . ?
C26 O4 1.372(6) . ?
C26 C27 1.434(6) . ?
C27 O3 1.296(6) . ?
C28 O4 1.416(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 CL1 1.728(10) . ?
C29 CL2 1.742(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N1 S1 1.620(4) . ?
N1 CO 2.221(4) . ?
N2 S1 1.611(5) . ?
N3 CO 2.103(4) . ?
N4 S2 1.628(4) . ?
N4 CO 2.248(4) . ?
N5 S2 1.627(5) . ?
N6 CO 2.088(4) . ?
O1 CO 1.997(3) . ?
O3 CO 2.004(3) . ?

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 C1 C2 114.1(4) . . ?
N1 C1 C6 123.0(4) . . ?
C2 C1 C6 122.9(4) . . ?
N2 C2 C3 128.0(5) . . ?
N2 C2 C1 112.6(4) . . ?
C3 C2 C1 119.4(5) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 124.5(5) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 N3 130.1(4) . . ?
C5 C6 C1 116.4(4) . . ?
N3 C6 C1 113.5(4) . . ?
N3 C7 C8 126.3(4) . . ?
N3 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C13 119.1(4) . . ?
C9 C8 C7 116.8(4) . . ?
C13 C8 C7 124.0(4) . . ?
C10 C9 C8 122.3(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
O2 C12 C11 125.1(4) . . ?
O2 C12 C13 113.2(4) . . ?
C11 C12 C13 121.7(4) . . ?
O1 C13 C8 124.9(4) . . ?
O1 C13 C12 118.2(4) . . ?
C8 C13 C12 116.9(4) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 114.5(4) . . ?
N4 C15 C20 122.8(4) . . ?
C16 C15 C20 122.7(4) . . ?
N5 C16 C17 128.4(5) . . ?
N5 C16 C15 112.7(5) . . ?
C17 C16 C15 118.9(5) . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 123.8(5) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 N6 130.1(4) . . ?
C19 C20 C15 116.3(4) . . ?
N6 C20 C15 113.6(4) . . ?
N6 C21 C22 125.2(4) . . ?
N6 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C27 C22 C21 125.6(4) . . ?
C27 C22 C23 118.9(4) . . ?
C21 C22 C23 115.4(4) . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O4 C26 C25 124.4(4) . . ?
O4 C26 C27 113.5(4) . . ?
C25 C26 C27 122.0(4) . . ?
O3 C27 C22 124.5(4) . . ?
O3 C27 C26 118.1(4) . . ?
C22 C27 C26 117.3(4) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
CL1 C29 CL2 113.2(6) . . ?
CL1 C29 H29A 108.9 . . ?
CL2 C29 H29A 108.9 . . ?
CL1 C29 H29B 108.9 . . ?
CL2 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C1 N1 S1 106.3(3) . . ?
C1 N1 CO 109.7(3) . . ?
S1 N1 CO 143.8(3) . . ?
C2 N2 S1 106.3(3) . . ?
C7 N3 C6 119.3(4) . . ?
C7 N3 CO 125.1(3) . . ?
C6 N3 CO 115.5(3) . . ?
C15 N4 S2 106.1(3) . . ?
C15 N4 CO 109.3(3) . . ?
S2 N4 CO 144.4(2) . . ?
C16 N5 S2 106.8(3) . . ?
C21 N6 C20 118.7(4) . . ?
C21 N6 CO 124.9(3) . . ?
C20 N6 CO 116.4(3) . . ?
C13 O1 CO 129.3(3) . . ?
C12 O2 C14 117.5(4) . . ?
C27 O3 CO 128.3(3) . . ?
C26 O4 C28 117.7(4) . . ?
N2 S1 N1 100.7(2) . . ?
N5 S2 N4 99.8(2) . . ?
O1 CO O3 96.04(14) . . ?
O1 CO N6 105.46(14) . . ?
O3 CO N6 89.91(14) . . ?
O1 CO N3 89.21(14) . . ?
O3 CO N3 103.46(14) . . ?
N6 CO N3 159.13(15) . . ?
O1 CO N1 167.22(15) . . ?
O3 CO N1 87.59(15) . . ?
N6 CO N1 86.75(16) . . ?
N3 CO N1 78.02(16) . . ?
O1 CO N4 88.04(14) . . ?
O3 CO N4 167.54(14) . . ?
N6 CO N4 77.64(15) . . ?
N3 CO N4 88.33(15) . . ?
N1 CO N4 90.98(16) . . ?

_refine_diff_density_max         1.669
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.132



