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

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

data_tt_a
_database_code_depnum_ccdc_archive 'CCDC 2178180'
loop_
_audit_author_name
_audit_author_address
'Hyosun Lee'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2022-09-10 deposited with the CCDC.	2022-12-08 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 Cl2 Co N2 O'
_chemical_formula_weight         358.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0052 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1308 0.1347 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3408 0.8353 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.3140(17)
_cell_length_b                   11.697(2)
_cell_length_c                   15.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.79(3)
_cell_angle_gamma                90
_cell_volume                     1517.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35354
_cell_measurement_theta_min      0.372
_cell_measurement_theta_max      29.500

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.650
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19291
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         29.506
_diffrn_reflns_theta_full        22.955
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             5283
_reflns_number_gt                4880
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_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)+(0.0986P)²+1.7695P] 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         5283
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_restrained_S_all      0.765
_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
O1 O 0.70554(15) 0.48839(10) 0.27107(6) 0.0224(2) Uani 1 1 d . . . . .
Cl1 Cl 0.96524(5) 0.29870(3) 0.37395(2) 0.02244(9) Uani 1 1 d . . . . .
Co1 Co 0.72322(3) 0.38202(2) 0.38795(2) 0.01636(7) Uani 1 1 d . . . . .
N1 N 0.70990(16) 0.33004(10) 0.51947(7) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.69719(19) 0.22323(12) 0.55302(8) 0.0175(2) Uani 1 1 d . . . . .
Cl2 Cl 0.48367(5) 0.29188(3) 0.33892(2) 0.01905(8) Uani 1 1 d . . . . .
N2 N 0.73742(17) 0.53551(10) 0.45144(7) 0.0184(2) Uani 1 1 d . . . . .
C2 C 0.7202(2) 0.12602(12) 0.50276(9) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.744280 0.134853 0.447517 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7068(2) 0.01860(13) 0.53616(10) 0.0267(3) Uani 1 1 d . . . . .
H3 H 0.723410 -0.045116 0.503333 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6681(2) 0.00316(14) 0.61999(10) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.657565 -0.070234 0.641119 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6463(2) 0.09607(14) 0.66977(9) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.621109 0.085497 0.724631 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6619(2) 0.20849(12) 0.63804(8) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.6445(2) 0.30657(13) 0.68800(8) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.622696 0.299136 0.743783 0.024 Uiso 1 1 calc R U . . .
C9 C 0.69290(18) 0.42013(11) 0.56868(8) 0.0163(2) Uani 1 1 d . . . . .
C8 C 0.65995(19) 0.41275(13) 0.65354(8) 0.0192(2) Uani 1 1 d . . . . .
H8 H 0.648988 0.478434 0.685351 0.023 Uiso 1 1 calc R U . . .
C10 C 0.71798(18) 0.53232(11) 0.53026(8) 0.0174(2) Uani 1 1 d . . . . .
H10 H 0.719646 0.599022 0.562436 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7794(2) 0.64516(12) 0.41419(9) 0.0220(3) Uani 1 1 d . . . . .
H11A H 0.830643 0.695619 0.459129 0.026 Uiso 1 1 calc R U . . .
H11B H 0.681664 0.682079 0.385391 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8958(2) 0.62155(13) 0.35035(10) 0.0235(3) Uani 1 1 d . . . . .
H12A H 0.957712 0.690391 0.343631 0.028 Uiso 1 1 calc R U . . .
H12B H 0.972159 0.562662 0.373621 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8118(2) 0.58386(13) 0.26335(9) 0.0235(3) Uani 1 1 d . . . . .
H13A H 0.749025 0.646940 0.235426 0.028 Uiso 1 1 calc R U . . .
H13B H 0.892689 0.562172 0.228092 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6296(3) 0.45182(16) 0.18824(10) 0.0326(4) Uani 1 1 d . . . . .
H14A H 0.577187 0.515807 0.157439 0.049 Uiso 1 1 calc R U . . .
H14B H 0.550071 0.394099 0.194362 0.049 Uiso 1 1 calc R U . . .
H14C H 0.710384 0.420984 0.157242 0.049 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
O1 C14 1.4283(19) . ?
O1 C13 1.4406(19) . ?
O1 Co1 2.2121(11) . ?
Cl1 Co1 2.2767(6) . ?
Co1 N2 2.0509(12) . ?
Co1 N1 2.1827(12) . ?
Co1 Cl2 2.2818(6) . ?
N1 C9 1.3296(17) . ?
N1 C1 1.3675(17) . ?
C1 C2 1.4162(19) . ?
C1 C6 1.4278(18) . ?
N2 C10 1.2798(17) . ?
N2 C11 1.4751(18) . ?
C2 C3 1.374(2) . ?
C3 C4 1.421(2) . ?
C4 C5 1.369(2) . ?
C5 C6 1.420(2) . ?
C6 C7 1.412(2) . ?
C7 C8 1.370(2) . ?
C9 C8 1.4108(17) . ?
C9 C10 1.4739(19) . ?
C11 C12 1.526(2) . ?
C12 C13 1.509(2) . ?

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
C14 O1 C13 110.23(12) . . ?
C14 O1 Co1 124.01(10) . . ?
C13 O1 Co1 122.90(9) . . ?
N2 Co1 N1 77.66(5) . . ?
N2 Co1 O1 84.66(5) . . ?
N1 Co1 O1 160.71(4) . . ?
N2 Co1 Cl1 115.88(4) . . ?
N1 Co1 Cl1 98.47(4) . . ?
O1 Co1 Cl1 96.13(4) . . ?
N2 Co1 Cl2 123.54(4) . . ?
N1 Co1 Cl2 91.47(4) . . ?
O1 Co1 Cl2 91.92(4) . . ?
Cl1 Co1 Cl2 120.52(2) . . ?
C9 N1 C1 118.44(11) . . ?
C9 N1 Co1 111.14(9) . . ?
C1 N1 Co1 129.88(9) . . ?
N1 C1 C2 119.43(12) . . ?
N1 C1 C6 120.91(12) . . ?
C2 C1 C6 119.66(13) . . ?
C10 N2 C11 119.07(12) . . ?
C10 N2 Co1 116.32(10) . . ?
C11 N2 Co1 124.46(9) . . ?
C3 C2 C1 119.56(14) . . ?
C2 C3 C4 121.14(14) . . ?
C5 C4 C3 120.17(14) . . ?
C4 C5 C6 120.34(13) . . ?
C7 C6 C5 122.17(12) . . ?
C7 C6 C1 118.72(12) . . ?
C5 C6 C1 119.11(13) . . ?
C8 C7 C6 119.39(12) . . ?
N1 C9 C8 124.06(12) . . ?
N1 C9 C10 115.52(11) . . ?
C8 C9 C10 120.37(12) . . ?
C7 C8 C9 118.45(13) . . ?
N2 C10 C9 118.23(12) . . ?
N2 C11 C12 108.59(12) . . ?
C13 C12 C11 113.72(14) . . ?
O1 C13 C12 110.74(11) . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_P-1CoCl_a
_database_code_depnum_ccdc_archive 'CCDC 2178181'
loop_
_audit_author_name
_audit_author_address
'Hyosun Lee'
;Kyungpook National University
South Korea
;
_audit_update_record             
;
2022-09-10 deposited with the CCDC.	2022-12-08 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            'C9 H14 Cl2 Co N2 S'
_chemical_formula_weight         312.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1034 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1242 0.1265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3355 0.7890 '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                   9.7710(19)
_cell_length_b                   11.046(2)
_cell_length_c                   12.622(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.05(3)
_cell_angle_gamma                90
_cell_volume                     1295.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    37645
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    1.324
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20842
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         33.447
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6206
_reflns_number_gt                4260
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_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)+(0.1265P)²] 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         6206
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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 0.76071(4) 0.35940(3) 0.54423(3) 0.02090(11) Uani 1 1 d . . . . .
Cl1 Cl 0.63961(8) 0.44108(8) 0.37974(6) 0.03291(18) Uani 1 1 d . . . . .
N1 N 0.6525(2) 0.3218(2) 0.65492(18) 0.0223(4) Uani 1 1 d . . . . .
S1 S 0.49016(9) 0.15852(8) 0.44188(7) 0.03509(19) Uani 1 1 d . . . . .
C1 C 0.3391(4) 0.0801(3) 0.3885(3) 0.0403(8) Uani 1 1 d . . . . .
H00L H 0.315509 0.041440 0.318813 0.048 Uiso 1 1 calc R U . . .
N2 N 0.8654(2) 0.4908(2) 0.65846(19) 0.0236(4) Uani 1 1 d . . . . .
Cl2 Cl 0.92558(8) 0.21848(7) 0.54329(7) 0.03435(18) Uani 1 1 d . . . . .
C2 C 0.2546(3) 0.0771(3) 0.4534(3) 0.0404(8) Uani 1 1 d . . . . .
H00H H 0.166258 0.035546 0.432647 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3078(2) 0.1424(2) 0.5593(2) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.263522 0.149352 0.615347 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4479(3) 0.1956(2) 0.5583(2) 0.0230(5) Uani 1 1 d . . . . .
C6 C 0.7196(3) 0.3886(3) 0.7606(2) 0.0312(6) Uani 1 1 d . . . . .
H00C H 0.727056 0.335192 0.824151 0.037 Uiso 1 1 calc R U . . .
H00D H 0.659129 0.457828 0.765454 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5355(3) 0.2668(3) 0.6502(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.503450 0.273490 0.712868 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8679(3) 0.4325(3) 0.7647(2) 0.0261(5) Uani 1 1 d . . . . .
H7 H 0.902647 0.490645 0.825837 0.031 Uiso 1 1 calc R U . . .
H00B H 0.934655 0.363825 0.779548 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0142(3) 0.5175(4) 0.6606(3) 0.0378(7) Uani 1 1 d . . . . .
H00E H 1.059499 0.570135 0.723070 0.057 Uiso 1 1 calc R U . . .
H00F H 1.012689 0.557248 0.591698 0.057 Uiso 1 1 calc R U . . .
H00G H 1.068149 0.442519 0.668260 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7824(4) 0.6058(3) 0.6436(3) 0.0411(8) Uani 1 1 d . . . . .
H00I H 0.828980 0.661092 0.703705 0.062 Uiso 1 1 calc R U . . .
H00J H 0.685307 0.589177 0.644638 0.062 Uiso 1 1 calc R U . . .
H00K H 0.778685 0.642263 0.572869 0.062 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 2.039(2) . ?
Co1 N2 2.078(2) . ?
Co1 Cl1 2.2365(10) . ?
Co1 Cl2 2.2428(9) . ?
N1 C5 1.279(3) . ?
N1 C6 1.487(4) . ?
S1 C1 1.663(4) . ?
S1 C4 1.695(3) . ?
C1 C2 1.332(6) . ?
C1 H00L 0.9400 . ?
N2 C9 1.476(4) . ?
N2 C7 1.481(4) . ?
N2 C8 1.488(4) . ?
C2 C3 1.465(4) . ?
C2 H00H 0.9400 . ?
C3 C4 1.494(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.442(4) . ?
C6 C7 1.514(4) . ?
C6 H00C 0.9800 . ?
C6 H00D 0.9800 . ?
C5 H5 0.9400 . ?
C7 H7 0.9800 . ?
C7 H00B 0.9800 . ?
C9 H00E 0.9700 . ?
C9 H00F 0.9700 . ?
C9 H00G 0.9700 . ?
C8 H00I 0.9700 . ?
C8 H00J 0.9700 . ?
C8 H00K 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N2 85.13(9) . . ?
N1 Co1 Cl1 118.72(7) . . ?
N2 Co1 Cl1 111.57(7) . . ?
N1 Co1 Cl2 112.84(7) . . ?
N2 Co1 Cl2 106.76(7) . . ?
Cl1 Co1 Cl2 116.70(4) . . ?
C5 N1 C6 114.6(2) . . ?
C5 N1 Co1 135.24(19) . . ?
C6 N1 Co1 109.60(16) . . ?
C1 S1 C4 93.06(17) . . ?
C2 C1 S1 113.9(3) . . ?
C2 C1 H00L 123.0 . . ?
S1 C1 H00L 123.0 . . ?
C9 N2 C7 109.3(2) . . ?
C9 N2 C8 109.1(3) . . ?
C7 N2 C8 109.9(3) . . ?
C9 N2 Co1 115.0(2) . . ?
C7 N2 Co1 101.03(17) . . ?
C8 N2 Co1 112.2(2) . . ?
C1 C2 C3 115.9(3) . . ?
C1 C2 H00H 122.1 . . ?
C3 C2 H00H 122.1 . . ?
C2 C3 C4 104.7(2) . . ?
C2 C3 H3 127.6 . . ?
C4 C3 H3 127.6 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 S1 125.8(2) . . ?
C3 C4 S1 112.44(19) . . ?
N1 C6 C7 110.0(2) . . ?
N1 C6 H00C 109.7 . . ?
C7 C6 H00C 109.7 . . ?
N1 C6 H00D 109.7 . . ?
C7 C6 H00D 109.7 . . ?
H00C C6 H00D 108.2 . . ?
N1 C5 C4 126.6(2) . . ?
N1 C5 H5 116.7 . . ?
C4 C5 H5 116.7 . . ?
N2 C7 C6 111.2(2) . . ?
N2 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
N2 C7 H00B 109.4 . . ?
C6 C7 H00B 109.4 . . ?
H7 C7 H00B 108.0 . . ?
N2 C9 H00E 109.5 . . ?
N2 C9 H00F 109.5 . . ?
H00E C9 H00F 109.5 . . ?
N2 C9 H00G 109.5 . . ?
H00E C9 H00G 109.5 . . ?
H00F C9 H00G 109.5 . . ?
N2 C8 H00I 109.5 . . ?
N2 C8 H00J 109.5 . . ?
H00I C8 H00J 109.5 . . ?
N2 C8 H00K 109.5 . . ?
H00I C8 H00K 109.5 . . ?
H00J C8 H00K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -0.8(3) . . . . ?
S1 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 S1 -1.2(3) . . . . ?
C1 S1 C4 C5 179.3(3) . . . . ?
C1 S1 C4 C3 1.2(2) . . . . ?
C5 N1 C6 C7 170.8(3) . . . . ?
Co1 N1 C6 C7 -16.2(3) . . . . ?
C6 N1 C5 C4 179.9(3) . . . . ?
Co1 N1 C5 C4 9.3(5) . . . . ?
C3 C4 C5 N1 -175.7(3) . . . . ?
S1 C4 C5 N1 6.3(4) . . . . ?
C9 N2 C7 C6 -172.5(3) . . . . ?
C8 N2 C7 C6 67.7(3) . . . . ?
Co1 N2 C7 C6 -50.9(3) . . . . ?
N1 C6 C7 N2 46.9(4) . . . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.174

