# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1581490'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;

_audit_creation_date             2016-07-18T14:55:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C34 H34 Cl2 Co N6 O2 S2'
_chemical_formula_sum            'C34 H34 Cl2 Co N6 O2 S2'
_chemical_formula_weight         752.62
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 c '
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_Int_Tables_number      161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, z+1/2'
'-x+y, -x, z'
'x, x-y, z+1/2'
'-x+y, y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'

_cell_length_a                   30.9254(9)
_cell_length_b                   30.9254(9)
_cell_length_c                   19.3130(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15996.0(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6059
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      26.40
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Neddle
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7002

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.79
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.992

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_number            38635
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_theta_min         1.317
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_coverage         0.995
_reflns_number_total             6059
_reflns_number_gt                3378
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+12.5601P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6059
_refine_ls_number_parameters     426
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.05

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Co Co 0.67388(4) 0.58942(4) 0.12121(8) 0.0526(3) Uani 1 1 d . . . . .
N2 N 0.7188(2) 0.5649(3) 0.3362(4) 0.0551(18) Uani 1 1 d . . . . .
C9 C 0.7674(3) 0.5656(3) 0.3318(5) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.7909 0.5941 0.3037 0.078 Uiso 1 1 calc R U . . .
C3 C 0.7216(4) 0.6408(4) 0.6000(6) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.7017 0.654 0.6133 0.096 Uiso 1 1 calc R U . . .
S2 S 0.63904(8) 0.52128(8) 0.04643(11) 0.0604(6) Uani 1 1 d . . . . .
N6 N 0.6165(3) 0.5320(2) -0.1515(3) 0.0531(17) Uani 1 1 d . . . . .
C8 C 0.7836(4) 0.5758(4) 0.4096(5) 0.085(3) Uani 1 1 d . . . . .
H8A H 0.7827 0.5469 0.4305 0.102 Uiso 1 1 calc R U . . .
H8B H 0.817 0.6042 0.414 0.102 Uiso 1 1 calc R U . . .
N5 N 0.6118(2) 0.5132(2) -0.0846(3) 0.0532(18) Uani 1 1 d . . . . .
C7 C 0.7458(3) 0.5863(3) 0.4425(5) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.7643(3) 0.5186(3) 0.3044(5) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7248(4) 0.4725(4) 0.3159(7) 0.091(4) Uani 1 1 d . . . . .
H15 H 0.6975 0.4689 0.3409 0.109 Uiso 1 1 calc R U . . .
C14 C 0.7249(4) 0.4303(4) 0.2904(8) 0.104(4) Uani 1 1 d . . . . .
H14 H 0.6978 0.3987 0.2987 0.125 Uiso 1 1 calc R U . . .
C13 C 0.7652(4) 0.4355(4) 0.2529(7) 0.080(3) Uani 1 1 d . . . . .
C11 C 0.8039(4) 0.5230(4) 0.2670(5) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.831 0.5546 0.2584 0.087 Uiso 1 1 calc R U . . .
C2 C 0.7183(3) 0.6227(4) 0.5337(5) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.6955 0.6232 0.5028 0.088 Uiso 1 1 calc R U . . .
C4 C 0.7546(4) 0.6390(4) 0.6463(5) 0.084(3) Uani 1 1 d . . . . .
H4 H 0.7564 0.6503 0.6915 0.101 Uiso 1 1 calc R U . . .
C19 C 0.5633(3) 0.4663(3) -0.0728(4) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.5442 0.4729 -0.0381 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5382(3) 0.4596(3) -0.1433(4) 0.067(3) Uani 1 1 d . . . . .
H28A H 0.5307 0.4281 -0.1643 0.08 Uiso 1 1 calc R U . . .
H28B H 0.5076 0.4608 -0.1391 0.08 Uiso 1 1 calc R U . . .
C21 C 0.5763(3) 0.5027(3) -0.1847(4) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.5705(3) 0.5130(3) -0.2580(5) 0.061(2) Uani 1 1 d . . . . .
C27 C 0.6033(4) 0.5576(4) -0.2880(5) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.6301 0.5818 -0.2627 0.09 Uiso 1 1 calc R U . . .
C23 C 0.5295(4) 0.4785(4) -0.2957(5) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.5057 0.4491 -0.2745 0.097 Uiso 1 1 calc R U . . .
C24 C 0.5235(4) 0.4872(4) -0.3644(5) 0.090(3) Uani 1 1 d . . . . .
H25 H 0.4969 0.4633 -0.3903 0.108 Uiso 1 1 calc R U . . .
C28 C 0.5679(3) 0.4224(3) -0.0493(5) 0.051(2) Uani 1 1 d . . . . .
C33 C 0.6047(4) 0.4138(4) -0.0749(5) 0.078(3) Uani 1 1 d . . . . .
H31 H 0.6275 0.4359 -0.107 0.093 Uiso 1 1 calc R U . . .
C32 C 0.6083(4) 0.3734(4) -0.0538(8) 0.099(4) Uani 1 1 d . . . . .
H32 H 0.6339 0.3686 -0.0703 0.118 Uiso 1 1 calc R U . . .
C31 C 0.5744(5) 0.3407(4) -0.0088(7) 0.090(3) Uani 1 1 d . . . . .
C30 C 0.5363(4) 0.3470(4) 0.0186(6) 0.088(3) Uani 1 1 d . . . . .
H34 H 0.5133 0.3244 0.0498 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5345(4) 0.3887(4) -0.0031(5) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.5096 0.394 0.0144 0.095 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61644(10) 0.60733(11) 0.16065(12) 0.0852(8) Uani 1 1 d . . . . .
C25 C 0.5573(4) 0.5315(4) -0.3930(5) 0.084(3) Uani 1 1 d . . . . .
H24 H 0.5536 0.5379 -0.439 0.101 Uiso 1 1 calc R U . . .
Cl2 Cl 0.73851(9) 0.65888(8) 0.07640(13) 0.0829(8) Uani 1 1 d . . . . .
N1 N 0.7104(3) 0.5797(3) 0.4010(4) 0.0600(19) Uani 1 1 d . . . . .
C34 C 0.5535(6) 0.2693(6) 0.0606(9) 0.192(8) Uani 1 1 d . . . . .
H36A H 0.5605 0.2881 0.1028 0.288 Uiso 1 1 calc R U . . .
H36B H 0.5625 0.244 0.0659 0.288 Uiso 1 1 calc R U . . .
H36C H 0.5185 0.2539 0.0503 0.288 Uiso 1 1 calc R U . . .
O2 O 0.5803(4) 0.3004(3) 0.0080(6) 0.153(4) Uani 1 1 d . . . . .
C26 C 0.5962(4) 0.5666(4) -0.3560(5) 0.081(3) Uani 1 1 d . . . . .
H23 H 0.6184 0.597 -0.3764 0.098 Uiso 1 1 calc R U . . .
C1 C 0.7480(3) 0.6042(3) 0.5127(5) 0.066(3) Uani 1 1 d . . . . .
O1 O 0.7610(3) 0.3912(3) 0.2310(6) 0.123(3) Uani 1 1 d . . . . .
C12 C 0.8042(4) 0.4811(4) 0.2417(5) 0.080(3) Uani 1 1 d . . . . .
H12 H 0.8316 0.4848 0.217 0.097 Uiso 1 1 calc R U . . .
C5 C 0.7844(4) 0.6210(4) 0.6263(6) 0.099(4) Uani 1 1 d . . . . .
H5 H 0.8069 0.6205 0.6578 0.118 Uiso 1 1 calc R U . . .
C6 C 0.7822(4) 0.6030(4) 0.5590(5) 0.084(3) Uani 1 1 d . . . . .
H6 H 0.8028 0.5906 0.5456 0.1 Uiso 1 1 calc R U . . .
C16 C 0.8016(5) 0.3930(5) 0.1967(9) 0.146(6) Uani 1 1 d . . . . .
H16A H 0.8054 0.4081 0.152 0.219 Uiso 1 1 calc R U . . .
H16B H 0.796 0.3597 0.191 0.219 Uiso 1 1 calc R U . . .
H16C H 0.8314 0.4123 0.2234 0.219 Uiso 1 1 calc R U . . .
C18 C 0.6443(3) 0.5417(3) -0.0368(4) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.6914(3) 0.5665(3) 0.2831(4) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.6816(2) 0.5857(3) -0.0574(4) 0.0622(19) Uani 1 1 d . . . . .
H4A H 0.6837 0.5944 -0.1001 0.075 Uiso 1 1 calc R U . . .
H4B H 0.7035 0.6053 -0.028 0.075 Uiso 1 1 calc R U . . .
S1 S 0.70399(9) 0.55452(9) 0.20149(11) 0.0618(6) Uani 1 1 d . . . . .
N3 N 0.6555(3) 0.5755(3) 0.2974(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.65 0.5801 0.3396 0.082 Uiso 1 1 calc R U . . .
H3B H 0.6374 0.5768 0.2647 0.082 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Co Cl1 2.242(2) . ?
Co Cl2 2.251(3) . ?
Co S2 2.327(2) . ?
Co S1 2.333(2) . ?
N2 C17 1.349(10) . ?
N2 N1 1.400(9) . ?
N2 C9 1.493(10) . ?
C9 C10 1.504(12) . ?
C9 C8 1.564(12) . ?
C3 C4 1.379(14) . ?
C3 C2 1.380(13) . ?
S2 C18 1.705(9) . ?
N6 C21 1.285(9) . ?
N6 N5 1.394(9) . ?
C8 C7 1.500(12) . ?
N5 C18 1.322(10) . ?
N5 C19 1.495(10) . ?
C7 N1 1.288(10) . ?
C7 C1 1.455(13) . ?
C10 C15 1.354(12) . ?
C10 C11 1.367(11) . ?
C15 C14 1.396(14) . ?
C14 C13 1.379(16) . ?
C13 C12 1.339(13) . ?
C13 O1 1.377(12) . ?
C11 C12 1.389(12) . ?
C2 C1 1.362(12) . ?
C4 C5 1.351(13) . ?
C19 C28 1.503(11) . ?
C19 C20 1.530(11) . ?
C20 C21 1.495(11) . ?
C21 C22 1.480(12) . ?
C22 C27 1.367(12) . ?
C22 C23 1.386(12) . ?
C27 C26 1.381(13) . ?
C23 C24 1.385(12) . ?
C24 C25 1.358(13) . ?
C28 C29 1.368(12) . ?
C28 C33 1.384(12) . ?
C33 C32 1.371(14) . ?
C32 C31 1.348(16) . ?
C31 O2 1.385(12) . ?
C31 C30 1.391(14) . ?
C30 C29 1.383(13) . ?
C25 C26 1.354(13) . ?
C34 O2 1.359(16) . ?
C1 C6 1.401(12) . ?
O1 C16 1.398(15) . ?
C5 C6 1.401(13) . ?
C18 N4 1.331(9) . ?
C17 N3 1.300(9) . ?
C17 S1 1.709(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
Cl1 Co Cl2 109.27(11) . . ?
Cl1 Co S2 111.68(11) . . ?
Cl2 Co S2 114.44(11) . . ?
Cl1 Co S1 115.94(10) . . ?
Cl2 Co S1 109.13(10) . . ?
S2 Co S1 96.01(7) . . ?
C17 N2 N1 116.4(7) . . ?
C17 N2 C9 127.1(7) . . ?
N1 N2 C9 113.3(7) . . ?
N2 C9 C10 115.4(7) . . ?
N2 C9 C8 99.6(7) . . ?
C10 C9 C8 113.1(8) . . ?
C4 C3 C2 119.4(10) . . ?
C18 S2 Co 109.6(3) . . ?
C21 N6 N5 107.9(7) . . ?
C7 C8 C9 104.2(7) . . ?
C18 N5 N6 119.0(7) . . ?
C18 N5 C19 126.8(7) . . ?
N6 N5 C19 112.9(6) . . ?
N1 C7 C1 120.8(8) . . ?
N1 C7 C8 113.2(8) . . ?
C1 C7 C8 125.9(8) . . ?
C15 C10 C11 118.9(9) . . ?
C15 C10 C9 123.2(9) . . ?
C11 C10 C9 118.0(9) . . ?
C10 C15 C14 120.3(10) . . ?
C13 C14 C15 120.0(10) . . ?
C12 C13 O1 125.9(11) . . ?
C12 C13 C14 119.5(10) . . ?
O1 C13 C14 114.6(11) . . ?
C10 C11 C12 121.1(9) . . ?
C1 C2 C3 121.2(10) . . ?
C5 C4 C3 120.1(10) . . ?
N5 C19 C28 114.9(7) . . ?
N5 C19 C20 101.0(7) . . ?
C28 C19 C20 114.6(7) . . ?
C21 C20 C19 103.6(7) . . ?
N6 C21 C22 120.3(8) . . ?
N6 C21 C20 114.5(8) . . ?
C22 C21 C20 125.2(8) . . ?
C27 C22 C23 119.1(9) . . ?
C27 C22 C21 120.9(8) . . ?
C23 C22 C21 119.9(9) . . ?
C22 C27 C26 119.6(10) . . ?
C24 C23 C22 120.9(10) . . ?
C25 C24 C23 118.4(10) . . ?
C29 C28 C33 117.7(8) . . ?
C29 C28 C19 120.6(8) . . ?
C33 C28 C19 121.6(9) . . ?
C32 C33 C28 121.3(10) . . ?
C31 C32 C33 119.2(10) . . ?
C32 C31 O2 115.0(12) . . ?
C32 C31 C30 122.3(10) . . ?
O2 C31 C30 122.6(13) . . ?
C29 C30 C31 116.6(10) . . ?
C28 C29 C30 122.8(10) . . ?
C26 C25 C24 121.4(10) . . ?
C7 N1 N2 109.0(7) . . ?
C34 O2 C31 120.2(13) . . ?
C25 C26 C27 120.5(10) . . ?
C2 C1 C6 119.8(10) . . ?
C2 C1 C7 121.8(9) . . ?
C6 C1 C7 118.4(9) . . ?
C13 O1 C16 118.1(10) . . ?
C13 C12 C11 120.2(10) . . ?
C4 C5 C6 121.5(10) . . ?
C1 C6 C5 117.9(10) . . ?
N5 C18 N4 116.9(8) . . ?
N5 C18 S2 120.8(7) . . ?
N4 C18 S2 122.2(7) . . ?
N3 C17 N2 117.8(8) . . ?
N3 C17 S1 123.7(6) . . ?
N2 C17 S1 118.5(7) . . ?
C17 S1 Co 109.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N2 C9 C10 -71.6(11) . . . . ?
N1 N2 C9 C10 129.6(8) . . . . ?
C17 N2 C9 C8 167.0(8) . . . . ?
N1 N2 C9 C8 8.2(9) . . . . ?
N2 C9 C8 C7 -7.8(9) . . . . ?
C10 C9 C8 C7 -130.8(8) . . . . ?
C21 N6 N5 C18 -167.6(7) . . . . ?
C21 N6 N5 C19 0.3(9) . . . . ?
C9 C8 C7 N1 5.7(11) . . . . ?
C9 C8 C7 C1 -171.6(8) . . . . ?
N2 C9 C10 C15 -33.5(13) . . . . ?
C8 C9 C10 C15 80.3(11) . . . . ?
N2 C9 C10 C11 147.6(8) . . . . ?
C8 C9 C10 C11 -98.7(10) . . . . ?
C11 C10 C15 C14 0.6(16) . . . . ?
C9 C10 C15 C14 -178.4(11) . . . . ?
C10 C15 C14 C13 -0.4(18) . . . . ?
C15 C14 C13 C12 0.5(19) . . . . ?
C15 C14 C13 O1 179.6(11) . . . . ?
C15 C10 C11 C12 -0.8(14) . . . . ?
C9 C10 C11 C12 178.2(8) . . . . ?
C4 C3 C2 C1 -1.5(15) . . . . ?
C2 C3 C4 C5 1.7(15) . . . . ?
C18 N5 C19 C28 -70.2(10) . . . . ?
N6 N5 C19 C28 123.0(7) . . . . ?
C18 N5 C19 C20 165.8(8) . . . . ?
N6 N5 C19 C20 -0.9(8) . . . . ?
N5 C19 C20 C21 1.1(8) . . . . ?
C28 C19 C20 C21 -123.0(8) . . . . ?
N5 N6 C21 C22 -179.5(7) . . . . ?
N5 N6 C21 C20 0.5(9) . . . . ?
C19 C20 C21 N6 -1.1(10) . . . . ?
C19 C20 C21 C22 178.9(7) . . . . ?
N6 C21 C22 C27 -11.5(13) . . . . ?
C20 C21 C22 C27 168.5(8) . . . . ?
N6 C21 C22 C23 173.1(8) . . . . ?
C20 C21 C22 C23 -6.9(13) . . . . ?
C23 C22 C27 C26 -3.0(14) . . . . ?
C21 C22 C27 C26 -178.5(8) . . . . ?
C27 C22 C23 C24 4.8(14) . . . . ?
C21 C22 C23 C24 -179.7(9) . . . . ?
C22 C23 C24 C25 -3.5(15) . . . . ?
N5 C19 C28 C29 144.3(8) . . . . ?
C20 C19 C28 C29 -99.3(10) . . . . ?
N5 C19 C28 C33 -37.7(12) . . . . ?
C20 C19 C28 C33 78.7(11) . . . . ?
C29 C28 C33 C32 -1.2(15) . . . . ?
C19 C28 C33 C32 -179.2(10) . . . . ?
C28 C33 C32 C31 1.9(17) . . . . ?
C33 C32 C31 O2 178.4(10) . . . . ?
C33 C32 C31 C30 -1.6(19) . . . . ?
C32 C31 C30 C29 0.5(18) . . . . ?
O2 C31 C30 C29 -179.5(11) . . . . ?
C33 C28 C29 C30 0.0(15) . . . . ?
C19 C28 C29 C30 178.1(9) . . . . ?
C31 C30 C29 C28 0.3(16) . . . . ?
C23 C24 C25 C26 0.3(16) . . . . ?
C1 C7 N1 N2 176.9(7) . . . . ?
C8 C7 N1 N2 -0.6(10) . . . . ?
C17 N2 N1 C7 -166.5(7) . . . . ?
C9 N2 N1 C7 -5.3(9) . . . . ?
C32 C31 O2 C34 169.7(14) . . . . ?
C30 C31 O2 C34 -10(2) . . . . ?
C24 C25 C26 C27 1.5(16) . . . . ?
C22 C27 C26 C25 -0.1(15) . . . . ?
C3 C2 C1 C6 0.5(15) . . . . ?
C3 C2 C1 C7 -178.4(9) . . . . ?
N1 C7 C1 C2 -11.3(14) . . . . ?
C8 C7 C1 C2 165.8(9) . . . . ?
N1 C7 C1 C6 169.7(8) . . . . ?
C8 C7 C1 C6 -13.1(14) . . . . ?
C12 C13 O1 C16 3.2(18) . . . . ?
C14 C13 O1 C16 -175.8(12) . . . . ?
O1 C13 C12 C11 -179.7(10) . . . . ?
C14 C13 C12 C11 -0.7(16) . . . . ?
C10 C11 C12 C13 0.9(15) . . . . ?
C3 C4 C5 C6 -1.0(17) . . . . ?
C2 C1 C6 C5 0.2(14) . . . . ?
C7 C1 C6 C5 179.2(9) . . . . ?
C4 C5 C6 C1 0.0(16) . . . . ?
N6 N5 C18 N4 -4.3(11) . . . . ?
C19 N5 C18 N4 -170.3(7) . . . . ?
N6 N5 C18 S2 177.8(5) . . . . ?
C19 N5 C18 S2 11.8(11) . . . . ?
Co S2 C18 N5 -152.4(6) . . . . ?
Co S2 C18 N4 29.8(8) . . . . ?
N1 N2 C17 N3 -8.4(10) . . . . ?
C9 N2 C17 N3 -166.6(8) . . . . ?
N1 N2 C17 S1 174.0(6) . . . . ?
C9 N2 C17 S1 15.8(11) . . . . ?
N3 C17 S1 Co 24.2(8) . . . . ?
N2 C17 S1 Co -158.4(5) . . . . ?

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
N4 H4A Cl1 0.86 2.59 3.283(7) 138.3 14_654
N3 H3A Cl2 0.86 2.59 3.289(8) 139 10_565


# END of CIF
_chemical_name_systematic        'bis(thiocabamoylpirazoline)Co(II) Chloride'
_chemical_name_common            'Pyrazoline Co(II) complex'
_exptl_crystal_colour            Green
_chemical_melting_point          476
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone and Dichlorometane'
_chemical_compound_source        syntetic
