# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_aj2543
_database_code_depnum_ccdc_archive 'CCDC 2022700'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C23.33 H18 Br4 Co N6.67 S2'
_chemical_formula_weight         834.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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                   11.1577(3)
_cell_length_b                   15.6772(3)
_cell_length_c                   25.9700(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.025(2)
_cell_angle_gamma                90
_cell_volume                     4508.61(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    40698
_cell_measurement_theta_min      1.520
_cell_measurement_theta_max      26.004

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             2422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.053
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_T_max  0.4732
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40698
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8801
_reflns_number_gt                7543
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+6.1916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8801
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_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 0.67458(5) 0.11876(4) 0.73354(2) 0.05084(17) Uani 1 1 d . . . . .
Co2 Co 1.000000 0.500000 0.500000 0.0483(2) Uani 1 2 d S . P . .
N1 N 0.5697(4) 0.0549(3) 0.67506(15) 0.0632(10) Uani 1 1 d . . . . .
C1 C 0.5281(4) 0.0385(3) 0.63323(19) 0.0591(11) Uani 1 1 d . . . . .
S1 S 0.47166(15) 0.01895(14) 0.57437(6) 0.0912(5) Uani 1 1 d . . . . .
N2 N 0.7823(3) 0.1838(3) 0.79083(15) 0.0561(9) Uani 1 1 d . . . . .
C2 C 0.8271(4) 0.2287(3) 0.82331(17) 0.0496(9) Uani 1 1 d . . . . .
S2 S 0.88887(12) 0.29179(9) 0.86832(5) 0.0670(3) Uani 1 1 d . . . . .
N3 N 0.8449(3) 0.4302(3) 0.47581(14) 0.0554(9) Uani 1 1 d . . . . .
C3 C 0.7565(4) 0.3914(3) 0.46470(16) 0.0491(9) Uani 1 1 d . . . . .
S3 S 0.63310(11) 0.33815(9) 0.44963(6) 0.0674(3) Uani 1 1 d . . . . .
N11 N 0.6905(3) 0.0031(2) 0.78054(14) 0.0535(8) Uani 1 1 d . . . . .
C11 C 0.7004(4) 0.0069(3) 0.83229(18) 0.0589(11) Uani 1 1 d . . . . .
H11 H 0.700766 0.061625 0.848041 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7101(5) -0.0631(3) 0.86404(18) 0.0614(11) Uani 1 1 d . . . . .
H12 H 0.718204 -0.057126 0.900707 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7078(4) -0.1416(3) 0.84139(18) 0.0594(11) Uani 1 1 d . . . . .
C14 C 0.6985(5) -0.1481(3) 0.7883(2) 0.0682(13) Uani 1 1 d . . . . .
H14 H 0.698364 -0.202386 0.772042 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6894(5) -0.0754(3) 0.75965(18) 0.0638(12) Uani 1 1 d . . . . .
H15 H 0.681782 -0.080335 0.722932 0.077 Uiso 1 1 calc R U . . .
Br11 Br 0.71734(7) -0.24186(4) 0.88201(2) 0.0826(2) Uani 1 1 d . . . . .
N21 N 0.5115(3) 0.1485(2) 0.77228(14) 0.0533(8) Uani 1 1 d . . . . .
C21 C 0.5104(4) 0.2039(3) 0.81098(18) 0.0597(11) Uani 1 1 d . . . . .
H21 H 0.584868 0.229270 0.824705 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4081(4) 0.2270(3) 0.83238(19) 0.0626(12) Uani 1 1 d . . . . .
H22 H 0.411557 0.267306 0.859830 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3005(4) 0.1894(3) 0.81256(18) 0.0573(11) Uani 1 1 d . . . . .
C24 C 0.2998(4) 0.1287(3) 0.77422(19) 0.0601(11) Uani 1 1 d . . . . .
H24 H 0.227281 0.100039 0.761361 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4064(4) 0.1106(3) 0.75494(19) 0.0582(11) Uani 1 1 d . . . . .
H25 H 0.405620 0.069294 0.728122 0.070 Uiso 1 1 calc R U . . .
Br21 Br 0.15410(4) 0.22456(4) 0.83576(2) 0.06740(17) Uani 1 1 d . . . . .
N31 N 0.6509(3) 0.2369(3) 0.68762(15) 0.0569(9) Uani 1 1 d . . . . .
C31 C 0.6439(5) 0.2366(3) 0.63571(19) 0.0635(12) Uani 1 1 d . . . . .
H31 H 0.653416 0.183767 0.618804 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6235(5) 0.3090(4) 0.6053(2) 0.0708(14) Uani 1 1 d . . . . .
H32 H 0.620083 0.306227 0.568649 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6082(5) 0.3853(4) 0.6303(2) 0.0686(13) Uani 1 1 d . . . . .
C34 C 0.6153(5) 0.3870(3) 0.6829(2) 0.0694(13) Uani 1 1 d . . . . .
H34 H 0.604879 0.439038 0.700550 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6377(5) 0.3122(3) 0.7106(2) 0.0632(12) Uani 1 1 d . . . . .
H35 H 0.644044 0.314232 0.747356 0.076 Uiso 1 1 calc R U . . .
Br31 Br 0.57443(8) 0.48560(5) 0.59135(3) 0.1034(3) Uani 1 1 d . . . . .
N41 N 0.8331(3) 0.0887(3) 0.69216(14) 0.0551(9) Uani 1 1 d . . . . .
C41 C 0.8350(5) 0.0247(3) 0.65767(18) 0.0588(11) Uani 1 1 d . . . . .
H41 H 0.766028 -0.010985 0.651435 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9312(5) 0.0085(3) 0.6311(2) 0.0667(13) Uani 1 1 d . . . . .
H42 H 0.929935 -0.037969 0.607543 0.080 Uiso 1 1 calc R U . . .
C43 C 1.0311(5) 0.0624(3) 0.6397(2) 0.0672(13) Uani 1 1 d . . . . .
C44 C 1.0309(4) 0.1281(3) 0.6741(2) 0.0622(12) Uani 1 1 d . . . . .
H44 H 1.098274 0.165407 0.680229 0.075 Uiso 1 1 calc R U . . .
C45 C 0.9308(4) 0.1393(3) 0.69963(18) 0.0574(11) Uani 1 1 d . . . . .
H45 H 0.930963 0.184968 0.723687 0.069 Uiso 1 1 calc R U . . .
Br41 Br 1.16804(7) 0.04230(4) 0.60534(3) 0.1028(3) Uani 1 1 d . . . . .
N51 N 0.9790(3) 0.4707(2) 0.58042(13) 0.0500(8) Uani 1 1 d . . . . .
C51 C 1.0047(4) 0.5277(3) 0.61826(17) 0.0538(10) Uani 1 1 d . . . . .
H51 H 1.029980 0.583147 0.609519 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9960(4) 0.5090(3) 0.67021(18) 0.0576(11) Uani 1 1 d . . . . .
H52 H 1.014282 0.550972 0.696402 0.069 Uiso 1 1 calc R U . . .
C53 C 0.9606(4) 0.4290(3) 0.68242(17) 0.0554(10) Uani 1 1 d . . . . .
C54 C 0.9340(5) 0.3696(3) 0.64398(18) 0.0601(11) Uani 1 1 d . . . . .
H54 H 0.909237 0.313561 0.651844 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9443(4) 0.3933(3) 0.59378(17) 0.0571(11) Uani 1 1 d . . . . .
H55 H 0.925620 0.352230 0.567103 0.069 Uiso 1 1 calc R U . . .
Br51 Br 0.94786(5) 0.39899(4) 0.75201(2) 0.07108(17) Uani 1 1 d . . . . .
N61 N 0.8883(3) 0.6161(3) 0.50914(14) 0.0544(9) Uani 1 1 d . . . . .
C61 C 0.7701(4) 0.6091(3) 0.51301(18) 0.0587(11) Uani 1 1 d . . . . .
H61 H 0.734230 0.554137 0.509317 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6980(4) 0.6771(3) 0.52201(19) 0.0627(12) Uani 1 1 d . . . . .
H62 H 0.614772 0.668888 0.525076 0.075 Uiso 1 1 calc R U . . .
C63 C 0.7483(5) 0.7574(3) 0.52653(18) 0.0617(12) Uani 1 1 d . . . . .
C64 C 0.8689(4) 0.7667(3) 0.52188(19) 0.0595(11) Uani 1 1 d . . . . .
H64 H 0.905900 0.821341 0.524247 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9345(4) 0.6951(3) 0.51376(17) 0.0545(10) Uani 1 1 d . . . . .
H65 H 1.018180 0.701938 0.511220 0.065 Uiso 1 1 calc R U . . .
Br61 Br 0.65477(5) 0.85286(4) 0.54134(2) 0.07578(18) Uani 1 1 d . . . . .
N71 N 0.8755(6) 0.1976(4) 0.5588(2) 0.0951(16) Uani 1 1 d . . . . .
C71 C 0.8108(5) 0.1617(4) 0.5303(2) 0.0692(13) Uani 1 1 d . . . . .
C72 C 0.7248(7) 0.1173(5) 0.4938(3) 0.097(2) Uani 1 1 d . . . . .
H72A H 0.644994 0.118960 0.505964 0.146 Uiso 1 1 calc R U . . .
H72B H 0.750240 0.057820 0.490974 0.146 Uiso 1 1 calc R U . . .
H72C H 0.720614 0.144862 0.459807 0.146 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 2.060(4) . ?
Co1 N2 2.064(4) . ?
Co1 N11 2.180(4) . ?
Co1 N31 2.202(4) . ?
Co1 N41 2.229(4) . ?
Co1 N21 2.233(4) . ?
Co2 N3 2.079(4) 3_766 ?
Co2 N3 2.079(4) . ?
Co2 N51 2.179(3) 3_766 ?
Co2 N51 2.179(3) . ?
Co2 N61 2.235(4) . ?
Co2 N61 2.235(4) 3_766 ?
N1 C1 1.157(6) . ?
C1 S1 1.610(5) . ?
N2 C2 1.163(6) . ?
C2 S2 1.620(5) . ?
N3 C3 1.164(5) . ?
C3 S3 1.617(5) . ?
N11 C11 1.336(6) . ?
N11 C15 1.345(6) . ?
C11 C12 1.369(7) . ?
C12 C13 1.363(7) . ?
C13 C14 1.372(7) . ?
C13 Br11 1.889(5) . ?
C14 C15 1.359(7) . ?
N21 C21 1.330(6) . ?
N21 C25 1.342(6) . ?
C21 C22 1.378(6) . ?
C22 C23 1.379(7) . ?
C23 C24 1.376(7) . ?
C23 Br21 1.891(5) . ?
C24 C25 1.376(6) . ?
N31 C35 1.337(6) . ?
N31 C31 1.341(6) . ?
C31 C32 1.384(7) . ?
C32 C33 1.382(8) . ?
C33 C34 1.360(8) . ?
C33 Br31 1.882(5) . ?
C34 C35 1.382(7) . ?
N41 C45 1.344(6) . ?
N41 C41 1.346(6) . ?
C41 C42 1.369(7) . ?
C42 C43 1.394(8) . ?
C43 C44 1.364(7) . ?
C43 Br41 1.888(5) . ?
C44 C45 1.379(6) . ?
N51 C55 1.333(6) . ?
N51 C51 1.333(6) . ?
C51 C52 1.396(6) . ?
C52 C53 1.364(7) . ?
C53 C54 1.372(7) . ?
C53 Br51 1.890(4) . ?
C54 C55 1.374(6) . ?
N61 C61 1.339(6) . ?
N61 C65 1.342(6) . ?
C61 C62 1.373(7) . ?
C62 C63 1.378(7) . ?
C63 C64 1.373(7) . ?
C63 Br61 1.890(5) . ?
C64 C65 1.369(7) . ?
N71 C71 1.120(7) . ?
C71 C72 1.443(9) . ?

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 178.60(16) . . ?
N1 Co1 N11 90.52(16) . . ?
N2 Co1 N11 90.40(15) . . ?
N1 Co1 N31 89.41(16) . . ?
N2 Co1 N31 89.73(16) . . ?
N11 Co1 N31 177.40(14) . . ?
N1 Co1 N41 87.39(15) . . ?
N2 Co1 N41 91.48(14) . . ?
N11 Co1 N41 94.50(14) . . ?
N31 Co1 N41 88.09(14) . . ?
N1 Co1 N21 90.71(15) . . ?
N2 Co1 N21 90.40(14) . . ?
N11 Co1 N21 86.36(14) . . ?
N31 Co1 N21 91.05(14) . . ?
N41 Co1 N21 177.92(14) . . ?
N3 Co2 N3 180.00(19) 3_766 . ?
N3 Co2 N51 89.75(14) 3_766 3_766 ?
N3 Co2 N51 90.25(14) . 3_766 ?
N3 Co2 N51 90.25(14) 3_766 . ?
N3 Co2 N51 89.75(14) . . ?
N51 Co2 N51 180.0 3_766 . ?
N3 Co2 N61 89.64(15) 3_766 . ?
N3 Co2 N61 90.36(15) . . ?
N51 Co2 N61 93.26(13) 3_766 . ?
N51 Co2 N61 86.74(13) . . ?
N3 Co2 N61 90.36(15) 3_766 3_766 ?
N3 Co2 N61 89.64(15) . 3_766 ?
N51 Co2 N61 86.74(13) 3_766 3_766 ?
N51 Co2 N61 93.26(13) . 3_766 ?
N61 Co2 N61 180.00(15) . 3_766 ?
C1 N1 Co1 158.0(4) . . ?
N1 C1 S1 178.0(5) . . ?
C2 N2 Co1 169.2(4) . . ?
N2 C2 S2 179.5(5) . . ?
C3 N3 Co2 176.7(3) . . ?
N3 C3 S3 179.4(5) . . ?
C11 N11 C15 116.2(4) . . ?
C11 N11 Co1 121.1(3) . . ?
C15 N11 Co1 122.6(3) . . ?
N11 C11 C12 124.1(4) . . ?
C13 C12 C11 117.9(4) . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 Br11 120.9(4) . . ?
C14 C13 Br11 119.3(4) . . ?
C15 C14 C13 118.6(5) . . ?
N11 C15 C14 123.4(4) . . ?
C21 N21 C25 117.0(4) . . ?
C21 N21 Co1 124.0(3) . . ?
C25 N21 Co1 118.9(3) . . ?
N21 C21 C22 124.1(5) . . ?
C21 C22 C23 117.6(5) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 Br21 120.2(4) . . ?
C22 C23 Br21 120.2(4) . . ?
C25 C24 C23 118.5(5) . . ?
N21 C25 C24 123.0(5) . . ?
C35 N31 C31 117.1(4) . . ?
C35 N31 Co1 120.9(3) . . ?
C31 N31 Co1 122.0(3) . . ?
N31 C31 C32 123.7(5) . . ?
C33 C32 C31 117.6(5) . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 Br31 120.5(4) . . ?
C32 C33 Br31 120.0(4) . . ?
C33 C34 C35 119.4(5) . . ?
N31 C35 C34 122.7(5) . . ?
C45 N41 C41 117.2(4) . . ?
C45 N41 Co1 118.9(3) . . ?
C41 N41 Co1 123.9(3) . . ?
N41 C41 C42 123.5(5) . . ?
C41 C42 C43 117.8(5) . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 Br41 120.1(4) . . ?
C42 C43 Br41 120.1(4) . . ?
C43 C44 C45 118.5(5) . . ?
N41 C45 C44 123.1(5) . . ?
C55 N51 C51 117.5(4) . . ?
C55 N51 Co2 120.7(3) . . ?
C51 N51 Co2 121.8(3) . . ?
N51 C51 C52 122.6(4) . . ?
C53 C52 C51 118.3(4) . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 Br51 120.6(4) . . ?
C54 C53 Br51 119.5(4) . . ?
C53 C54 C55 118.1(4) . . ?
N51 C55 C54 123.7(4) . . ?
C61 N61 C65 116.1(4) . . ?
C61 N61 Co2 120.6(3) . . ?
C65 N61 Co2 123.3(3) . . ?
N61 C61 C62 123.5(5) . . ?
C61 C62 C63 118.9(4) . . ?
C64 C63 C62 118.9(5) . . ?
C64 C63 Br61 120.4(4) . . ?
C62 C63 Br61 120.8(4) . . ?
C65 C64 C63 118.3(5) . . ?
N61 C65 C64 124.3(4) . . ?
N71 C71 C72 178.3(7) . . ?

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
_geom_hbond_publ_flag
C11 H11 N2 0.95 2.65 3.151(6) 113.2 . yes
C15 H15 N1 0.95 2.69 3.173(7) 112.3 . yes
C21 H21 N2 0.95 2.57 3.157(6) 120.2 . yes
C22 H22 Br61 0.95 3.07 3.963(5) 158.1 2_646 yes
C25 H25 N1 0.95 2.43 3.051(6) 122.6 . yes
C41 H41 N1 0.95 2.56 3.086(6) 114.8 . yes
C44 H44 Br11 0.95 3.13 3.894(5) 139.1 2_756 yes
C45 H45 N2 0.95 2.55 3.131(6) 119.7 . yes
C55 H55 N71 0.95 2.49 3.264(7) 138.6 . yes
C61 H61 N3 0.95 2.51 3.114(6) 121.2 . yes
C61 H61 Br31 0.95 3.13 3.707(5) 120.7 . yes
C62 H62 S3 0.95 2.92 3.861(5) 170.2 3_666 yes
C65 H65 N3 0.95 2.57 3.136(6) 118.3 3_766 yes

_refine_diff_density_max         1.186
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.079



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_ss2702
_database_code_depnum_ccdc_archive 'CCDC 2022701'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C12 H12 Br2 Co N4 O2 S2'
_chemical_formula_weight         527.13

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'
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'
Br Br -0.2901 2.4595 '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                   10.6039(3)
_cell_length_b                   12.2963(5)
_cell_length_c                   7.5145(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.444(3)
_cell_angle_gamma                90
_cell_volume                     923.93(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    14685
_cell_measurement_theta_min      2.037
_cell_measurement_theta_max      28.288

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    5.490
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1700
_exptl_absorpt_correction_T_max  0.3312
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14685
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.037
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2278
_reflns_number_gt                2100
_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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)+(0.0241P)²+3.2127P] 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         2278
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_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 0.500000 0.500000 0.000000 0.02784(17) Uani 1 2 d S . P . .
N1 N 0.4339(4) 0.4353(3) 0.2091(5) 0.0370(8) Uani 1 1 d . . . . .
C1 C 0.3614(4) 0.3970(3) 0.2763(6) 0.0310(8) Uani 1 1 d . . . . .
S1 S 0.25511(11) 0.34324(9) 0.36876(16) 0.0367(2) Uani 1 1 d . . . . .
N11 N 0.6529(3) 0.3762(3) 0.0565(5) 0.0303(7) Uani 1 1 d . . . . .
C11 C 0.6259(4) 0.2709(3) 0.0729(6) 0.0345(8) Uani 1 1 d . . . . .
H11 H 0.537814 0.251320 0.066268 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7204(4) 0.1891(3) 0.0992(6) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.697736 0.114877 0.106902 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8476(4) 0.2193(3) 0.1136(6) 0.0364(9) Uani 1 1 d . . . . .
C14 C 0.8806(4) 0.3270(4) 0.1017(6) 0.0365(9) Uani 1 1 d . . . . .
H14 H 0.969224 0.348286 0.113849 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7789(4) 0.4024(3) 0.0713(6) 0.0346(8) Uani 1 1 d . . . . .
H15 H 0.799301 0.476782 0.060368 0.042 Uiso 1 1 calc R U . . .
Br1 Br 0.98181(5) 0.11196(4) 0.14808(9) 0.05518(18) Uani 1 1 d . . . . .
O1 O 0.6396(3) 0.6012(2) 0.1911(4) 0.0384(7) Uani 1 1 d . . . . .
H1 H 0.658006 0.662112 0.155646 0.058 Uiso 1 1 d R U . . .
H2 H 0.661106 0.600302 0.309286 0.058 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 N1 2.080(3) 3_665 ?
Co1 N1 2.080(3) . ?
Co1 O1 2.094(3) 3_665 ?
Co1 O1 2.094(3) . ?
Co1 N11 2.160(3) . ?
Co1 N11 2.160(3) 3_665 ?
N1 C1 1.151(5) . ?
C1 S1 1.647(4) . ?
N11 C11 1.341(5) . ?
N11 C15 1.342(5) . ?
C11 C12 1.387(6) . ?
C12 C13 1.368(6) . ?
C13 C14 1.380(6) . ?
C13 Br1 1.894(4) . ?
C14 C15 1.383(6) . ?

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 N1 180.0 3_665 . ?
N1 Co1 O1 92.76(13) 3_665 3_665 ?
N1 Co1 O1 87.24(14) . 3_665 ?
N1 Co1 O1 87.24(14) 3_665 . ?
N1 Co1 O1 92.76(14) . . ?
O1 Co1 O1 180.0 3_665 . ?
N1 Co1 N11 89.89(13) 3_665 . ?
N1 Co1 N11 90.11(13) . . ?
O1 Co1 N11 91.68(12) 3_665 . ?
O1 Co1 N11 88.32(12) . . ?
N1 Co1 N11 90.11(13) 3_665 3_665 ?
N1 Co1 N11 89.89(13) . 3_665 ?
O1 Co1 N11 88.32(12) 3_665 3_665 ?
O1 Co1 N11 91.68(12) . 3_665 ?
N11 Co1 N11 180.0 . 3_665 ?
C1 N1 Co1 158.4(3) . . ?
N1 C1 S1 178.8(4) . . ?
C11 N11 C15 117.4(3) . . ?
C11 N11 Co1 122.0(3) . . ?
C15 N11 Co1 120.6(3) . . ?
N11 C11 C12 123.2(4) . . ?
C13 C12 C11 117.4(4) . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 Br1 119.8(3) . . ?
C14 C13 Br1 118.8(3) . . ?
C13 C14 C15 117.0(4) . . ?
N11 C15 C14 123.6(4) . . ?

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
_geom_hbond_publ_flag
C14 H14 S1 0.95 3.00 3.812(4) 144.3 1_655 yes
C15 H15 Br1 0.95 3.09 3.737(4) 126.5 2_755 yes
O1 H1 S1 0.84 2.44 3.263(3) 166.3 2_655 yes
O1 H2 S1 0.84 2.39 3.193(3) 161.2 3_666 yes

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.101


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/diethylether'
_chemical_properties_physical    Heat-sensitive
####################################################################### 
# 
# 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_aj2537_a
_database_code_depnum_ccdc_archive 'CCDC 2022703'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C16 H14 Br2 Co N6 S2'
_chemical_formula_weight         573.20

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   8.2037(3)
_cell_length_b                   13.7945(7)
_cell_length_c                   18.9686(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.518(3)
_cell_angle_gamma                90
_cell_volume                     2145.85(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2087
_cell_measurement_theta_min      2.890
_cell_measurement_theta_max      26.001

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_T_max  0.6312
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2087
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.890
_diffrn_reflns_theta_max         26.111
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2087
_reflns_number_gt                1956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_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 twin.,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)+(0.0727P)²+15.7557P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         2087
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1690
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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 1.000000 0.39890(9) 0.250000 0.0309(3) Uani 1 2 d S T P . .
N1 N 0.9165(8) 0.5023(5) 0.3199(4) 0.0411(15) Uani 1 1 d . . . . .
C1 C 0.8724(9) 0.5627(5) 0.3560(4) 0.0364(16) Uani 1 1 d . . . . .
S1 S 0.8067(3) 0.64758(17) 0.40781(13) 0.0548(6) Uani 1 1 d . . . . .
N11 N 0.9182(7) 0.2865(4) 0.3202(3) 0.0323(12) Uani 1 1 d . . . . .
C11 C 0.9497(9) 0.2926(5) 0.3895(4) 0.0359(15) Uani 1 1 d . . . . .
H11 H 1.010187 0.346633 0.406878 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8978(9) 0.2232(6) 0.4374(4) 0.0366(15) Uani 1 1 d . . . . .
H12 H 0.922339 0.229428 0.486422 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8098(8) 0.1452(5) 0.4114(4) 0.0322(14) Uani 1 1 d . . . . .
C14 C 0.7742(9) 0.1385(5) 0.3396(4) 0.0354(15) Uani 1 1 d . . . . .
H14 H 0.712923 0.085555 0.320809 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8302(9) 0.2105(5) 0.2965(4) 0.0356(15) Uani 1 1 d . . . . .
H15 H 0.805443 0.206352 0.247380 0.043 Uiso 1 1 calc R U . . .
Br11 Br 0.74453(10) 0.04561(5) 0.47290(4) 0.0413(3) Uani 1 1 d . . . . .
N21 N 0.7619(8) 0.3925(4) 0.1974(3) 0.0363(13) Uani 1 1 d . . . . .
C21 C 0.6366(9) 0.3901(6) 0.1709(4) 0.0390(16) Uani 1 1 d . . . . .
C22 C 0.4777(11) 0.3870(8) 0.1370(5) 0.056(2) Uani 1 1 d . . . . .
H22A H 0.465539 0.442012 0.104600 0.084 Uiso 1 1 calc R U . . .
H22B H 0.393907 0.390589 0.172774 0.084 Uiso 1 1 calc R U . . .
H22C H 0.465432 0.326288 0.110545 0.084 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 2.075(7) . ?
Co1 N1 2.075(7) 2_755 ?
Co1 N11 2.161(6) 2_755 ?
Co1 N11 2.161(6) . ?
Co1 N21 2.171(6) . ?
Co1 N21 2.171(6) 2_755 ?
N1 C1 1.144(10) . ?
C1 S1 1.630(8) . ?
N11 C11 1.335(10) . ?
N11 C15 1.344(9) . ?
C11 C12 1.395(10) . ?
C12 C13 1.379(10) . ?
C13 C14 1.390(10) . ?
C13 Br11 1.889(7) . ?
C14 C15 1.374(10) . ?
N21 C21 1.133(10) . ?
C21 C22 1.438(11) . ?

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 N1 93.2(4) . 2_755 ?
N1 Co1 N11 177.5(3) . 2_755 ?
N1 Co1 N11 89.2(2) 2_755 2_755 ?
N1 Co1 N11 89.2(2) . . ?
N1 Co1 N11 177.5(3) 2_755 . ?
N11 Co1 N11 88.4(3) 2_755 . ?
N1 Co1 N21 90.8(3) . . ?
N1 Co1 N21 92.4(2) 2_755 . ?
N11 Co1 N21 88.7(2) 2_755 . ?
N11 Co1 N21 87.9(2) . . ?
N1 Co1 N21 92.4(2) . 2_755 ?
N1 Co1 N21 90.8(3) 2_755 2_755 ?
N11 Co1 N21 87.9(2) 2_755 2_755 ?
N11 Co1 N21 88.7(2) . 2_755 ?
N21 Co1 N21 175.3(3) . 2_755 ?
C1 N1 Co1 176.6(7) . . ?
N1 C1 S1 178.9(7) . . ?
C11 N11 C15 117.8(6) . . ?
C11 N11 Co1 120.4(5) . . ?
C15 N11 Co1 121.8(5) . . ?
N11 C11 C12 123.0(7) . . ?
C13 C12 C11 117.9(7) . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 Br11 120.1(5) . . ?
C14 C13 Br11 120.1(5) . . ?
C15 C14 C13 118.0(7) . . ?
N11 C15 C14 123.5(7) . . ?
C21 N21 Co1 178.8(7) . . ?
N21 C21 C22 179.8(10) . . ?

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
_geom_hbond_publ_flag
C14 H14 N1 0.95 2.69 3.496(10) 143.1 3_445 yes
C14 H14 N21 0.95 2.69 3.476(9) 140.0 4_645 yes
C22 H22A Br11 0.98 3.05 3.728(9) 127.2 8_455 yes

_refine_diff_density_max         1.919
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.221


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_aj2487f
_database_code_depnum_ccdc_archive 'CCDC 2022704'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C12 H8 Br2 Co N4 S2'
_chemical_formula_weight         491.09

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'
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'
Br Br -0.2901 2.4595 '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                   10.8822(4)
_cell_length_b                   9.3042(4)
_cell_length_c                   7.6492(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.274(4)
_cell_angle_gamma                90
_cell_volume                     771.20(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8952
_cell_measurement_theta_min      1.879
_cell_measurement_theta_max      27.005

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    6.560
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0468
_exptl_absorpt_correction_T_max  0.0876
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8952
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1682
_reflns_number_gt                1526
_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0464P)²+0.3045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         1682
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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 0.500000 0.500000 0.500000 0.04364(17) Uani 1 2 d S . P . .
N1 N 0.5247(3) 0.2862(3) 0.4343(4) 0.0503(6) Uani 1 1 d . . . . .
C1 C 0.5615(3) 0.1800(3) 0.3789(4) 0.0462(7) Uani 1 1 d . . . . .
S1 S 0.61725(8) 0.02969(9) 0.30521(11) 0.0507(2) Uani 1 1 d . . . . .
N11 N 0.6713(2) 0.5573(3) 0.3955(4) 0.0459(6) Uani 1 1 d . . . . .
C11 C 0.7436(3) 0.6640(4) 0.4632(5) 0.0535(8) Uani 1 1 d . . . . .
H11 H 0.711097 0.727660 0.544510 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8625(3) 0.6861(4) 0.4210(5) 0.0577(8) Uani 1 1 d . . . . .
H12 H 0.910637 0.763291 0.471477 0.069 Uiso 1 1 calc R U . . .
C13 C 0.9097(3) 0.5935(4) 0.3037(5) 0.0517(7) Uani 1 1 d . . . . .
C14 C 0.8348(4) 0.4885(4) 0.2238(5) 0.0549(8) Uani 1 1 d . . . . .
H14 H 0.863518 0.427294 0.136897 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7173(3) 0.4752(4) 0.2737(5) 0.0534(8) Uani 1 1 d . . . . .
H15 H 0.665531 0.403242 0.218179 0.064 Uiso 1 1 calc R U . . .
Br11 Br 1.07692(3) 0.60433(4) 0.25515(5) 0.06138(16) 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
Co1 N1 2.075(3) 3_666 ?
Co1 N1 2.075(3) . ?
Co1 N11 2.162(3) 3_666 ?
Co1 N11 2.162(3) . ?
Co1 S1 2.5704(9) 2_655 ?
Co1 S1 2.5704(9) 4_566 ?
N1 C1 1.161(4) . ?
C1 S1 1.644(3) . ?
N11 C15 1.338(4) . ?
N11 C11 1.340(4) . ?
C11 C12 1.378(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.379(5) . ?
C13 Br11 1.893(4) . ?
C14 C15 1.372(5) . ?

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 N1 180.0 3_666 . ?
N1 Co1 N11 90.65(11) 3_666 3_666 ?
N1 Co1 N11 89.35(11) . 3_666 ?
N1 Co1 N11 89.35(11) 3_666 . ?
N1 Co1 N11 90.65(11) . . ?
N11 Co1 N11 180.0 3_666 . ?
N1 Co1 S1 93.01(8) 3_666 2_655 ?
N1 Co1 S1 86.99(8) . 2_655 ?
N11 Co1 S1 89.38(8) 3_666 2_655 ?
N11 Co1 S1 90.62(8) . 2_655 ?
N1 Co1 S1 86.99(8) 3_666 4_566 ?
N1 Co1 S1 93.01(8) . 4_566 ?
N11 Co1 S1 90.62(8) 3_666 4_566 ?
N11 Co1 S1 89.38(8) . 4_566 ?
S1 Co1 S1 180.0 2_655 4_566 ?
C1 N1 Co1 164.0(3) . . ?
N1 C1 S1 178.2(3) . . ?
C1 S1 Co1 103.58(12) . 2_645 ?
C15 N11 C11 116.6(3) . . ?
C15 N11 Co1 120.5(2) . . ?
C11 N11 Co1 122.4(2) . . ?
N11 C11 C12 123.4(3) . . ?
C11 C12 C13 118.3(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 Br11 121.2(3) . . ?
C14 C13 Br11 119.4(3) . . ?
C15 C14 C13 118.0(3) . . ?
N11 C15 C14 124.1(3) . . ?

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
_geom_hbond_publ_flag
C11 H11 N1 0.95 2.59 3.127(5) 116.1 3_666 yes
C12 H12 Br11 0.95 2.96 3.832(4) 152.8 4_576 yes
C14 H14 Br11 0.95 3.14 3.967(4) 146.6 3_765 yes
C15 H15 N1 0.95 2.59 3.077(4) 111.9 . yes

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol/n-heptane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ss2188f
_database_code_depnum_ccdc_archive 'CCDC 2022702'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C14 H16 Br2 Co N4 O2 S2'
_chemical_formula_weight         555.18

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'
Br Br -0.2901 2.4595 '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                   6.8581(4)
_cell_length_b                   7.6865(5)
_cell_length_c                   10.2102(6)
_cell_angle_alpha                73.836(5)
_cell_angle_beta                 80.371(5)
_cell_angle_gamma                79.875(5)
_cell_volume                     504.90(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8394
_cell_measurement_theta_min      2.093
_cell_measurement_theta_max      28.389

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_F_000             273
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.028
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2767
_exptl_absorpt_correction_T_max  0.4362
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8394
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2536
_reflns_number_gt                2123
_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_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)+(0.0459P)²+0.1286P] 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         2536
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.000000 0.500000 0.500000 0.02872(12) Uani 1 2 d S . P . .
N1 N 0.1257(3) 0.5828(3) 0.6399(2) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.2367(4) 0.6143(3) 0.7016(3) 0.0315(5) Uani 1 1 d . . . . .
S1 S 0.39286(11) 0.65922(11) 0.78940(8) 0.04084(17) Uani 1 1 d . . . . .
O1 O 0.2668(3) 0.3189(3) 0.4705(2) 0.0377(4) Uani 1 1 d . . . . .
H1 H 0.343869 0.343243 0.396682 0.056 Uiso 1 1 d R U . . .
C2 C 0.3875(5) 0.2223(4) 0.5772(3) 0.0478(7) Uani 1 1 d . . . . .
H2A H 0.474367 0.303565 0.589549 0.072 Uiso 1 1 calc R U . . .
H2B H 0.469549 0.115938 0.551739 0.072 Uiso 1 1 calc R U . . .
H2C H 0.301061 0.181394 0.663341 0.072 Uiso 1 1 calc R U . . .
N11 N 0.1029(3) 0.7210(3) 0.3342(2) 0.0314(4) Uani 1 1 d . . . . .
C11 C 0.1111(4) 0.8784(3) 0.3640(3) 0.0348(5) Uani 1 1 d . . . . .
H11 H 0.082037 0.882377 0.457545 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1589(4) 1.0346(4) 0.2675(3) 0.0370(6) Uani 1 1 d . . . . .
H12 H 0.161795 1.143727 0.293238 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2026(4) 1.0273(4) 0.1318(3) 0.0352(5) Uani 1 1 d . . . . .
C14 C 0.1971(4) 0.8680(4) 0.0974(3) 0.0373(6) Uani 1 1 d . . . . .
H14 H 0.227126 0.860750 0.004671 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1467(4) 0.7183(4) 0.2017(3) 0.0345(5) Uani 1 1 d . . . . .
H15 H 0.142745 0.607764 0.178297 0.041 Uiso 1 1 calc R U . . .
Br1 Br 0.26929(5) 1.24037(4) -0.00233(3) 0.04635(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
Co1 N1 2.074(2) . ?
Co1 N1 2.074(2) 2_566 ?
Co1 O1 2.1286(18) . ?
Co1 O1 2.1286(18) 2_566 ?
Co1 N11 2.161(2) . ?
Co1 N11 2.161(2) 2_566 ?
N1 C1 1.160(3) . ?
C1 S1 1.641(3) . ?
O1 C2 1.435(4) . ?
O1 H1 0.8400 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N11 C11 1.339(3) . ?
N11 C15 1.341(3) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 Br1 1.890(3) . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N1 180.0 . 2_566 ?
N1 Co1 O1 89.46(8) . . ?
N1 Co1 O1 90.54(8) 2_566 . ?
N1 Co1 O1 90.54(8) . 2_566 ?
N1 Co1 O1 89.46(8) 2_566 2_566 ?
O1 Co1 O1 180.00(7) . 2_566 ?
N1 Co1 N11 91.17(8) . . ?
N1 Co1 N11 88.83(8) 2_566 . ?
O1 Co1 N11 92.87(8) . . ?
O1 Co1 N11 87.13(8) 2_566 . ?
N1 Co1 N11 88.83(8) . 2_566 ?
N1 Co1 N11 91.17(8) 2_566 2_566 ?
O1 Co1 N11 87.13(8) . 2_566 ?
O1 Co1 N11 92.87(8) 2_566 2_566 ?
N11 Co1 N11 180.0 . 2_566 ?
C1 N1 Co1 164.1(2) . . ?
N1 C1 S1 179.7(3) . . ?
C2 O1 Co1 124.06(18) . . ?
C2 O1 H1 107.4 . . ?
Co1 O1 H1 119.6 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 N11 C15 116.9(2) . . ?
C11 N11 Co1 117.58(17) . . ?
C15 N11 Co1 125.38(17) . . ?
N11 C11 C12 124.0(3) . . ?
N11 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C13 117.7(2) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 Br1 121.7(2) . . ?
C12 C13 Br1 118.3(2) . . ?
C13 C14 C15 118.1(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N11 C15 C14 123.4(2) . . ?
N11 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?

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
_geom_hbond_publ_flag
O1 H1 S1 0.84 2.39 3.215(2) 165.9 2_666 yes
C11 H11 N1 0.95 2.53 3.091(4) 117.7 . yes
C14 H14 S1 0.95 2.99 3.861(3) 152.4 1_554 yes

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.079


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_aj2485d
_database_code_depnum_ccdc_archive 'CCDC 2022705'
loop_
_audit_author_name
_audit_author_address
'Christian Naether'
;Kiel University
Germany
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-10-23 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            'C12 H8 Br2 Co N4 S2'
_chemical_formula_weight         491.09

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'
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'
Br Br -0.2901 2.4595 '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                   8.0951(3)
_cell_length_b                   9.4346(4)
_cell_length_c                   10.8479(4)
_cell_angle_alpha                73.304(3)
_cell_angle_beta                 83.016(3)
_cell_angle_gamma                80.318(3)
_cell_volume                     779.91(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12527
_cell_measurement_theta_min      1.966
_cell_measurement_theta_max      28.005

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_F_000             474
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.487
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1879
_exptl_absorpt_correction_T_max  0.4617
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12527
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3758
_reflns_number_gt                3216
_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0484P)²+0.4474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0078(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3758
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.500000 0.500000 0.02849(13) Uani 1 2 d S . P . .
Co2 Co 0.000000 1.000000 0.500000 0.02687(13) Uani 1 2 d S . P . .
N1 N 0.0368(3) 0.7687(2) 0.5415(2) 0.0300(5) Uani 1 1 d . . . . .
C1 C 0.1031(3) 0.6465(3) 0.5746(3) 0.0277(5) Uani 1 1 d . . . . .
S1 S 0.20072(9) 0.47437(7) 0.62035(7) 0.03117(16) Uani 1 1 d . . . . .
N2 N 0.4376(3) 0.7257(3) 0.4233(2) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.3788(3) 0.8495(3) 0.4089(3) 0.0293(5) Uani 1 1 d . . . . .
S2 S 0.29734(9) 1.02544(7) 0.38578(7) 0.03360(16) Uani 1 1 d . . . . .
N11 N 0.4124(3) 0.4562(3) 0.3362(2) 0.0325(5) Uani 1 1 d . . . . .
C11 C 0.2654(4) 0.5258(4) 0.2901(3) 0.0389(7) Uani 1 1 d . . . . .
H11 H 0.198161 0.591678 0.333986 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2060(4) 0.5076(4) 0.1828(3) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.099770 0.557874 0.154316 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3048(4) 0.4148(3) 0.1184(3) 0.0360(6) Uani 1 1 d . . . . .
C14 C 0.4548(4) 0.3371(4) 0.1643(3) 0.0400(7) Uani 1 1 d . . . . .
H14 H 0.522839 0.269793 0.122289 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5022(4) 0.3613(3) 0.2740(3) 0.0371(6) Uani 1 1 d . . . . .
H15 H 0.604603 0.307311 0.307276 0.045 Uiso 1 1 calc R U . . .
Br11 Br 0.23975(5) 0.39674(4) -0.03817(3) 0.04770(12) Uani 1 1 d . . . . .
N21 N 0.0973(3) 0.9788(3) 0.6820(2) 0.0307(5) Uani 1 1 d . . . . .
C21 C 0.1948(4) 1.0743(3) 0.6953(3) 0.0361(6) Uani 1 1 d . . . . .
H21 H 0.222468 1.151948 0.621471 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2571(4) 1.0659(4) 0.8107(3) 0.0381(6) Uani 1 1 d . . . . .
H22 H 0.325700 1.135677 0.816757 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2158(4) 0.9518(4) 0.9173(3) 0.0366(6) Uani 1 1 d . . . . .
C24 C 0.1176(4) 0.8517(4) 0.9055(3) 0.0414(7) Uani 1 1 d . . . . .
H24 H 0.089769 0.772012 0.977485 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0604(4) 0.8700(3) 0.7862(3) 0.0369(6) Uani 1 1 d . . . . .
H25 H -0.008669 0.801584 0.778084 0.044 Uiso 1 1 calc R U . . .
Br21 Br 0.29229(5) 0.93240(5) 1.07987(3) 0.05100(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
Co1 N2 2.051(2) 2_666 ?
Co1 N2 2.051(2) . ?
Co1 N11 2.158(2) . ?
Co1 N11 2.158(2) 2_666 ?
Co1 S1 2.6228(7) 2_666 ?
Co1 S1 2.6228(7) . ?
Co2 N1 2.074(2) 2_576 ?
Co2 N1 2.074(2) . ?
Co2 N21 2.158(2) 2_576 ?
Co2 N21 2.158(2) . ?
Co2 S2 2.5855(7) . ?
Co2 S2 2.5855(7) 2_576 ?
N1 C1 1.160(4) . ?
C1 S1 1.646(3) . ?
N2 C2 1.158(4) . ?
C2 S2 1.639(3) . ?
N11 C11 1.338(4) . ?
N11 C15 1.340(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.369(5) . ?
C13 C14 1.377(5) . ?
C13 Br11 1.899(3) . ?
C14 C15 1.383(4) . ?
N21 C25 1.332(4) . ?
N21 C21 1.341(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.373(5) . ?
C23 Br21 1.889(3) . ?
C24 C25 1.382(4) . ?

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
N2 Co1 N2 180.0 2_666 . ?
N2 Co1 N11 89.10(10) 2_666 . ?
N2 Co1 N11 90.90(10) . . ?
N2 Co1 N11 90.90(10) 2_666 2_666 ?
N2 Co1 N11 89.10(10) . 2_666 ?
N11 Co1 N11 180.00(13) . 2_666 ?
N2 Co1 S1 92.17(7) 2_666 2_666 ?
N2 Co1 S1 87.83(7) . 2_666 ?
N11 Co1 S1 90.77(7) . 2_666 ?
N11 Co1 S1 89.23(7) 2_666 2_666 ?
N2 Co1 S1 87.83(7) 2_666 . ?
N2 Co1 S1 92.17(7) . . ?
N11 Co1 S1 89.23(7) . . ?
N11 Co1 S1 90.77(7) 2_666 . ?
S1 Co1 S1 180.0 2_666 . ?
N1 Co2 N1 180.0 2_576 . ?
N1 Co2 N21 88.55(9) 2_576 2_576 ?
N1 Co2 N21 91.45(9) . 2_576 ?
N1 Co2 N21 91.45(9) 2_576 . ?
N1 Co2 N21 88.55(9) . . ?
N21 Co2 N21 180.0 2_576 . ?
N1 Co2 S2 86.35(7) 2_576 . ?
N1 Co2 S2 93.64(7) . . ?
N21 Co2 S2 90.19(7) 2_576 . ?
N21 Co2 S2 89.81(7) . . ?
N1 Co2 S2 93.65(7) 2_576 2_576 ?
N1 Co2 S2 86.36(7) . 2_576 ?
N21 Co2 S2 89.80(7) 2_576 2_576 ?
N21 Co2 S2 90.20(7) . 2_576 ?
S2 Co2 S2 180.0 . 2_576 ?
C1 N1 Co2 159.2(2) . . ?
N1 C1 S1 178.8(3) . . ?
C1 S1 Co1 102.17(10) . . ?
C2 N2 Co1 163.0(2) . . ?
N2 C2 S2 178.9(3) . . ?
C2 S2 Co2 101.09(10) . . ?
C11 N11 C15 116.5(3) . . ?
C11 N11 Co1 121.1(2) . . ?
C15 N11 Co1 122.4(2) . . ?
N11 C11 C12 123.9(3) . . ?
C13 C12 C11 117.9(3) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 Br11 120.3(2) . . ?
C14 C13 Br11 119.3(2) . . ?
C13 C14 C15 117.2(3) . . ?
N11 C15 C14 124.0(3) . . ?
C25 N21 C21 117.6(3) . . ?
C25 N21 Co2 120.6(2) . . ?
C21 N21 Co2 121.79(19) . . ?
N21 C21 C22 123.5(3) . . ?
C21 C22 C23 117.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 Br21 119.3(2) . . ?
C22 C23 Br21 120.7(2) . . ?
C23 C24 C25 118.2(3) . . ?
N21 C25 C24 123.2(3) . . ?

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
_geom_hbond_publ_flag
C11 H11 S1 0.95 2.98 3.460(3) 112.4 . yes
C12 H12 Br11 0.95 3.08 3.970(3) 157.5 2_565 yes
C21 H21 S1 0.95 3.01 3.633(3) 124.1 1_565 yes
C25 H25 N1 0.95 2.65 3.104(4) 110.1 . yes

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-butanol/n-heptane'
_exptl_crystal_preparation       'Magnetic properties'
