# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_t
_database_code_depnum_ccdc_archive 'CCDC 2092189'
loop_
_audit_author_name
_audit_author_address
'Xiamei Zhang'
;Soochow University
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cl6 Fe2 N6'
_chemical_formula_sum            'C24 H16 Cl6 Fe2 N6'
_chemical_formula_weight         712.83
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   8.7152(18)
_cell_length_b                   20.968(4)
_cell_length_c                   14.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.645(6)
_cell_angle_gamma                90
_cell_volume                     2727.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    147.06
_cell_measurement_theta_max      27.410
_cell_measurement_theta_min      2.374
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.553
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1686 before and 0.1052 after correction. The Ratio of minimum to maximum transmission is 0.7287. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17284
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      147.06
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2009
_reflns_number_total             2410
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+3.6392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C9(H9), C3(H3), C6(H6), C5(H5), C10(H10), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.5000 0.71750(3) 0.7500 0.0303(2) Uani 1 2 d S T P . .
Fe2 Fe 0.5000 0.87763(3) 0.7500 0.0395(2) Uani 1 2 d S T P . .
Cl2 Cl 0.63724(10) 0.80120(4) 0.84651(6) 0.0391(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15706(11) 0.60175(5) 0.70012(7) 0.0501(3) Uani 1 1 d . . . . .
Cl3 Cl 0.67170(12) 0.92803(5) 0.67198(6) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.4273(3) 0.64454(13) 0.65284(17) 0.0326(6) Uani 1 1 d . . . . .
N3 N 0.4467(3) 0.59945(13) 0.52061(17) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.6851(3) 0.71377(13) 0.65860(17) 0.0315(6) Uani 1 1 d . . . . .
C2 C 0.3051(4) 0.58005(16) 0.5484(2) 0.0346(8) Uani 1 1 d . . . . .
C7 C 0.5182(4) 0.63821(16) 0.5861(2) 0.0320(7) Uani 1 1 d . . . . .
C8 C 0.6669(4) 0.67062(16) 0.5913(2) 0.0306(7) Uani 1 1 d . . . . .
C12 C 0.8158(4) 0.74833(17) 0.6680(2) 0.0379(8) Uani 1 1 d . . . . .
H12 H 0.8277 0.7793 0.7144 0.045 Uiso 1 1 calc R . . . .
C1 C 0.3008(4) 0.60924(16) 0.6309(2) 0.0351(8) Uani 1 1 d . . . . .
C11 C 0.9324(4) 0.74098(18) 0.6139(2) 0.0424(9) Uani 1 1 d . . . . .
H11 H 1.0222 0.7668 0.6218 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7833(4) 0.65961(19) 0.5362(2) 0.0406(8) Uani 1 1 d . . . . .
H9 H 0.7711 0.6278 0.4910 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2062(4) 0.54063(19) 0.4931(3) 0.0472(9) Uani 1 1 d . . . . .
H3 H 0.1106 0.5273 0.5122 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4879(4) 0.58002(18) 0.4369(2) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.5825 0.5935 0.4165 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3908(5) 0.54176(19) 0.3858(2) 0.0504(10) Uani 1 1 d . . . . .
H5 H 0.4198 0.5277 0.3296 0.060 Uiso 1 1 calc R . . . .
C10 C 0.9164(4) 0.69517(19) 0.5477(2) 0.0454(9) Uani 1 1 d . . . . .
H10 H 0.9967 0.6882 0.5103 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2474(5) 0.5218(2) 0.4127(3) 0.0528(10) Uani 1 1 d . . . . .
H4 H 0.1809 0.4954 0.3747 0.063 Uiso 1 1 calc R . . . .


_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
Fe1 Cl2 2.5032(10) 2_656 ?
Fe1 Cl2 2.5032(10) . ?
Fe1 N1 2.164(3) 2_656 ?
Fe1 N1 2.164(3) . ?
Fe1 N2 2.219(3) 2_656 ?
Fe1 N2 2.219(3) . ?
Fe2 Cl2 2.3987(10) . ?
Fe2 Cl2 2.3986(10) 2_656 ?
Fe2 Cl3 2.2516(10) . ?
Fe2 Cl3 2.2517(10) 2_656 ?
Cl1 C1 1.711(3) . ?
N1 C7 1.343(4) . ?
N1 C1 1.342(4) . ?
N3 C2 1.402(4) . ?
N3 C7 1.376(4) . ?
N3 C6 1.399(4) . ?
N2 C8 1.353(4) . ?
N2 C12 1.345(4) . ?
C2 C1 1.384(5) . ?
C2 C3 1.405(5) . ?
C7 C8 1.459(4) . ?
C8 C9 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.350(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.349(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.414(6) . ?
C10 H10 0.9500 . ?
C4 H4 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
Cl2 Fe1 Cl2 90.96(5) . 2_656 ?
N1 Fe1 Cl2 167.59(7) 2_656 2_656 ?
N1 Fe1 Cl2 167.59(7) . . ?
N1 Fe1 Cl2 90.84(8) . 2_656 ?
N1 Fe1 Cl2 90.84(8) 2_656 . ?
N1 Fe1 N1 90.04(15) . 2_656 ?
N1 Fe1 N2 75.03(10) 2_656 2_656 ?
N1 Fe1 N2 102.04(10) . 2_656 ?
N1 Fe1 N2 75.03(10) . . ?
N1 Fe1 N2 102.04(10) 2_656 . ?
N2 Fe1 Cl2 90.15(7) . 2_656 ?
N2 Fe1 Cl2 92.68(8) . . ?
N2 Fe1 Cl2 92.68(7) 2_656 2_656 ?
N2 Fe1 Cl2 90.15(7) 2_656 . ?
N2 Fe1 N2 175.96(15) . 2_656 ?
Cl2 Fe2 Cl2 96.16(5) 2_656 . ?
Cl3 Fe2 Cl2 108.04(4) . . ?
Cl3 Fe2 Cl2 108.50(3) 2_656 . ?
Cl3 Fe2 Cl2 108.50(3) . 2_656 ?
Cl3 Fe2 Cl2 108.05(4) 2_656 2_656 ?
Cl3 Fe2 Cl3 124.02(6) . 2_656 ?
Fe2 Cl2 Fe1 86.44(4) . . ?
C7 N1 Fe1 114.6(2) . . ?
C1 N1 Fe1 137.2(2) . . ?
C1 N1 C7 107.1(3) . . ?
C7 N3 C2 108.0(3) . . ?
C7 N3 C6 132.4(3) . . ?
C6 N3 C2 119.6(3) . . ?
C8 N2 Fe1 116.4(2) . . ?
C12 N2 Fe1 125.1(2) . . ?
C12 N2 C8 118.4(3) . . ?
N3 C2 C3 120.1(3) . . ?
C1 C2 N3 103.9(3) . . ?
C1 C2 C3 136.0(3) . . ?
N1 C7 N3 109.4(3) . . ?
N1 C7 C8 120.0(3) . . ?
N3 C7 C8 130.6(3) . . ?
N2 C8 C7 113.0(3) . . ?
N2 C8 C9 121.0(3) . . ?
C9 C8 C7 126.0(3) . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C11 123.1(3) . . ?
C11 C12 H12 118.4 . . ?
N1 C1 Cl1 122.3(3) . . ?
N1 C1 C2 111.7(3) . . ?
C2 C1 Cl1 126.0(3) . . ?
C12 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
N3 C6 H6 120.6 . . ?
C5 C6 N3 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2092193'
loop_
_audit_author_name
_audit_author_address
'Xiamei Zhang'
;Soochow University
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cl4 N6 Ni, C H2 Cl2'
_chemical_formula_sum            'C25 H18 Cl6 N6 Ni'
_chemical_formula_weight         673.86
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   17.4101(12)
_cell_length_b                   11.5808(7)
_cell_length_c                   15.8049(16)
_cell_angle_alpha                90
_cell_angle_beta                 121.604(2)
_cell_angle_gamma                90
_cell_volume                     2714.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1662 before and 0.1044 after correction.
The Ratio of minimum to maximum transmission is 0.7920.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5905
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2729
_reflns_number_total             3129
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+4.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H25A(0.5) H25B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.5000 0.19356(3) 0.2500 0.01864(10) Uani 1 2 d S T P . .
Cl2 Cl 0.39018(3) 0.05202(4) 0.23034(3) 0.02728(12) Uani 1 1 d . . . . .
Cl4 Cl 0.58209(4) 0.40756(5) 0.11835(4) 0.03627(14) Uani 1 1 d . . . . .
N2 N 0.59469(10) 0.32929(13) 0.28636(11) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.56081(11) 0.20510(13) 0.40457(11) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.68965(11) 0.45264(14) 0.40094(12) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.62728(12) 0.28419(15) 0.45202(13) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.63762(12) 0.35637(15) 0.38290(13) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.67991(13) 0.28911(16) 0.55529(14) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.7269 0.3419 0.5870 0.028 Uiso 1 1 calc R . . . .
C8 C 0.67974(13) 0.48607(17) 0.31049(15) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.66065(14) 0.21354(17) 0.60958(14) 0.0276(4) Uani 1 1 d . . . . .
H10 H 0.6946 0.2156 0.6786 0.033 Uiso 1 1 calc R . . . .
C12 C 0.61992(13) 0.40725(17) 0.24247(14) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.54414(15) 0.13384(18) 0.45897(15) 0.0309(5) Uani 1 1 d . . . . .
H14 H 0.4981 0.0799 0.4263 0.037 Uiso 1 1 calc R . . . .
C16 C 0.59152(16) 0.13568(19) 0.56153(16) 0.0341(5) Uani 1 1 d . . . . .
H16 H 0.5770 0.0855 0.5970 0.041 Uiso 1 1 calc R . . . .
C18 C 0.74434(16) 0.51643(19) 0.48648(17) 0.0355(5) Uani 1 1 d . . . . .
H18 H 0.7497 0.4961 0.5463 0.043 Uiso 1 1 calc R . . . .
C20 C 0.72873(16) 0.5806(2) 0.30724(18) 0.0382(5) Uani 1 1 d . . . . .
H20 H 0.7240 0.6015 0.2479 0.046 Uiso 1 1 calc R . . . .
C22 C 0.78280(18) 0.6410(2) 0.3913(2) 0.0501(7) Uani 1 1 d . . . . .
H22 H 0.8155 0.7037 0.3901 0.060 Uiso 1 1 calc R . . . .
C24 C 0.78947(18) 0.6082(2) 0.48148(19) 0.0486(7) Uani 1 1 d . . . . .
H24 H 0.8259 0.6512 0.5386 0.058 Uiso 1 1 calc R . . . .
Cl6 Cl 0.52850(6) 0.67967(7) 0.35435(7) 0.0659(2) Uani 1 1 d . . . . .
C25 C 0.5000 0.7640(4) 0.2500 0.0846(17) Uani 1 2 d S T P . .
H25A H 0.4494 0.8133 0.2352 0.102 Uiso 0.5 1 calc R . . . .
H25B H 0.5506 0.8133 0.2648 0.102 Uiso 0.5 1 calc R . . . .


_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
Ni1 Cl2 2.4118(5) . ?
Ni1 Cl2 2.4117(5) 2_655 ?
Ni1 N2 2.1273(16) 2_655 ?
Ni1 N2 2.1273(16) . ?
Ni1 N4 2.0967(15) . ?
Ni1 N4 2.0967(15) 2_655 ?
Cl4 C12 1.7112(19) . ?
N2 C4 1.338(2) . ?
N2 C12 1.345(2) . ?
N4 C2 1.353(2) . ?
N4 C14 1.329(2) . ?
N6 C4 1.369(2) . ?
N6 C8 1.402(2) . ?
N6 C18 1.390(3) . ?
C2 C4 1.460(2) . ?
C2 C6 1.393(3) . ?
C6 C10 1.384(3) . ?
C8 C12 1.378(3) . ?
C8 C20 1.406(3) . ?
C10 C16 1.371(3) . ?
C14 C16 1.381(3) . ?
C18 C24 1.349(3) . ?
C20 C22 1.353(4) . ?
C22 C24 1.419(4) . ?
Cl6 C25 1.750(3) . ?
C25 Cl6 1.750(3) 2_655 ?

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
Cl2 Ni1 Cl2 94.37(3) 2_655 . ?
N2 Ni1 Cl2 91.01(4) 2_655 . ?
N2 Ni1 Cl2 91.01(4) . 2_655 ?
N2 Ni1 Cl2 170.67(4) . . ?
N2 Ni1 Cl2 170.67(4) 2_655 2_655 ?
N2 Ni1 N2 84.73(8) . 2_655 ?
N4 Ni1 Cl2 90.64(5) 2_655 . ?
N4 Ni1 Cl2 90.63(4) . 2_655 ?
N4 Ni1 Cl2 94.33(4) 2_655 2_655 ?
N4 Ni1 Cl2 94.33(4) . . ?
N4 Ni1 N2 77.97(6) . . ?
N4 Ni1 N2 77.97(6) 2_655 2_655 ?
N4 Ni1 N2 96.57(6) . 2_655 ?
N4 Ni1 N2 96.56(6) 2_655 . ?
N4 Ni1 N4 172.69(8) . 2_655 ?
C4 N2 Ni1 111.84(12) . . ?
C4 N2 C12 107.01(16) . . ?
C12 N2 Ni1 140.62(13) . . ?
C2 N4 Ni1 116.86(12) . . ?
C14 N4 Ni1 124.48(13) . . ?
C14 N4 C2 118.37(16) . . ?
C4 N6 C8 107.34(15) . . ?
C4 N6 C18 132.60(17) . . ?
C18 N6 C8 120.05(17) . . ?
N4 C2 C4 112.21(15) . . ?
N4 C2 C6 121.56(16) . . ?
C6 C2 C4 126.18(17) . . ?
N2 C4 N6 109.99(16) . . ?
N2 C4 C2 120.33(16) . . ?
N6 C4 C2 129.65(16) . . ?
C10 C6 C2 118.45(17) . . ?
N6 C8 C20 119.98(19) . . ?
C12 C8 N6 104.56(16) . . ?
C12 C8 C20 135.4(2) . . ?
C16 C10 C6 119.99(18) . . ?
N2 C12 Cl4 124.00(15) . . ?
N2 C12 C8 111.09(17) . . ?
C8 C12 Cl4 124.91(15) . . ?
N4 C14 C16 123.45(19) . . ?
C10 C16 C14 118.12(19) . . ?
C24 C18 N6 119.0(2) . . ?
C22 C20 C8 119.3(2) . . ?
C20 C22 C24 119.8(2) . . ?
C18 C24 C22 121.7(2) . . ?
Cl6 C25 Cl6 112.2(3) 2_655 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2092188'
loop_
_audit_author_name
_audit_author_address
'Xiamei Zhang'
;Soochow University
China
;
_audit_update_record             
;
2022-10-12 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cl6 Co2 N6'
_chemical_formula_sum            'C24 H16 Cl6 Co2 N6'
_chemical_formula_weight         718.99
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   8.7127(8)
_cell_length_b                   20.894(3)
_cell_length_c                   14.9049(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.186(10)
_cell_angle_gamma                90
_cell_volume                     2702.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.8450
_cell_measurement_theta_min      3.9270
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62095
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6495
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1624
_reflns_number_total             2388
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5000 0.87287(4) 0.7500 0.0412(2) Uani 1 2 d S T P . .
Co2 Co 0.5000 0.71503(4) 0.7500 0.0330(2) Uani 1 2 d S T P . .
Cl1 Cl 0.66629(13) 0.92772(6) 0.67405(7) 0.0543(3) Uani 1 1 d . . . . .
Cl2 Cl 0.63165(11) 0.79963(5) 0.84717(6) 0.0421(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15659(11) 0.60141(6) 0.70223(7) 0.0539(4) Uani 1 1 d . . . . .
N1 N 0.6825(3) 0.71369(16) 0.66007(19) 0.0340(8) Uani 1 1 d . . . . .
N2 N 0.4273(3) 0.64407(16) 0.65472(19) 0.0326(8) Uani 1 1 d . . . . .
N3 N 0.4488(3) 0.59961(16) 0.52164(19) 0.0335(8) Uani 1 1 d . . . . .
C1 C 0.9311(4) 0.7419(2) 0.6153(3) 0.0421(11) Uani 1 1 d . . . . .
H1 H 1.0205 0.7680 0.6234 0.050 Uiso 1 1 calc R . . . .
C2 C 0.8111(4) 0.7491(2) 0.6698(2) 0.0389(11) Uani 1 1 d . . . . .
H2 H 0.8207 0.7804 0.7161 0.047 Uiso 1 1 calc R . . . .
C3 C 0.9166(4) 0.6960(2) 0.5494(3) 0.0473(13) Uani 1 1 d . . . . .
H3 H 0.9982 0.6892 0.5124 0.057 Uiso 1 1 calc R . . . .
C4 C 0.7844(4) 0.6596(2) 0.5365(2) 0.0434(12) Uani 1 1 d . . . . .
H4 H 0.7735 0.6279 0.4907 0.052 Uiso 1 1 calc R . . . .
C5 C 0.6674(4) 0.6706(2) 0.5923(2) 0.0320(10) Uani 1 1 d . . . . .
C6 C 0.5197(4) 0.6377(2) 0.5874(2) 0.0326(10) Uani 1 1 d . . . . .
C7 C 0.3010(4) 0.6085(2) 0.6326(3) 0.0360(10) Uani 1 1 d . . . . .
C8 C 0.3061(4) 0.5801(2) 0.5498(3) 0.0375(11) Uani 1 1 d . . . . .
C9 C 0.2073(5) 0.5415(2) 0.4943(3) 0.0476(12) Uani 1 1 d . . . . .
H9 H 0.1112 0.5284 0.5136 0.057 Uiso 1 1 calc R . . . .
C10 C 0.2481(5) 0.5227(2) 0.4133(3) 0.0550(13) Uani 1 1 d . . . . .
H10 H 0.1814 0.4965 0.3750 0.066 Uiso 1 1 calc R . . . .
C11 C 0.3929(5) 0.5428(2) 0.3860(3) 0.0542(13) Uani 1 1 d . . . . .
H11 H 0.4217 0.5291 0.3291 0.065 Uiso 1 1 calc R . . . .
C12 C 0.4901(5) 0.5800(2) 0.4371(2) 0.0442(12) Uani 1 1 d . . . . .
H12 H 0.5854 0.5929 0.4166 0.053 Uiso 1 1 calc R . . . .


_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 Cl1 2.2340(11) . ?
Co1 Cl1 2.2340(11) 2_656 ?
Co1 Cl2 2.3355(12) 2_656 ?
Co1 Cl2 2.3355(12) . ?
Co2 Cl2 2.4975(12) 2_656 ?
Co2 Cl2 2.4975(12) . ?
Co2 N1 2.171(3) 2_656 ?
Co2 N1 2.171(3) . ?
Co2 N2 2.110(3) 2_656 ?
Co2 N2 2.110(3) . ?
Cl3 C7 1.708(3) . ?
N1 C2 1.339(5) . ?
N1 C5 1.350(5) . ?
N2 C6 1.348(4) . ?
N2 C7 1.344(5) . ?
N3 C6 1.366(5) . ?
N3 C8 1.408(4) . ?
N3 C12 1.402(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.390(5) . ?
C1 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.455(5) . ?
C7 C8 1.373(5) . ?
C8 C9 1.396(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.347(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.423(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(6) . ?
C12 H12 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
Cl1 Co1 Cl1 118.27(7) . 2_656 ?
Cl1 Co1 Cl2 109.06(4) . 2_656 ?
Cl1 Co1 Cl2 110.23(4) . . ?
Cl1 Co1 Cl2 109.06(4) 2_656 . ?
Cl1 Co1 Cl2 110.22(4) 2_656 2_656 ?
Cl2 Co1 Cl2 98.13(6) . 2_656 ?
Cl2 Co2 Cl2 89.89(6) 2_656 . ?
N1 Co2 Cl2 88.55(9) . 2_656 ?
N1 Co2 Cl2 92.49(9) 2_656 2_656 ?
N1 Co2 Cl2 92.50(9) . . ?
N1 Co2 Cl2 88.55(9) 2_656 . ?
N1 Co2 N1 178.52(19) 2_656 . ?
N2 Co2 Cl2 169.01(7) . . ?
N2 Co2 Cl2 90.73(9) 2_656 . ?
N2 Co2 Cl2 90.73(9) . 2_656 ?
N2 Co2 Cl2 169.01(7) 2_656 2_656 ?
N2 Co2 N1 76.55(11) . . ?
N2 Co2 N1 102.38(11) 2_656 . ?
N2 Co2 N1 102.38(11) . 2_656 ?
N2 Co2 N1 76.56(11) 2_656 2_656 ?
N2 Co2 N2 90.74(17) 2_656 . ?
Co1 Cl2 Co2 85.99(4) . . ?
C2 N1 Co2 125.3(3) . . ?
C2 N1 C5 118.2(3) . . ?
C5 N1 Co2 116.3(2) . . ?
C6 N2 Co2 114.0(3) . . ?
C7 N2 Co2 138.0(2) . . ?
C7 N2 C6 107.0(3) . . ?
C6 N3 C8 108.0(3) . . ?
C6 N3 C12 132.8(3) . . ?
C12 N3 C8 119.2(3) . . ?
C2 C1 H1 121.0 . . ?
C3 C1 H1 121.0 . . ?
C3 C1 C2 117.9(4) . . ?
N1 C2 C1 122.9(4) . . ?
N1 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C1 C3 H3 119.7 . . ?
C1 C3 C4 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 112.3(3) . . ?
C4 C5 C6 125.8(4) . . ?
N2 C6 N3 109.3(3) . . ?
N2 C6 C5 120.0(3) . . ?
N3 C6 C5 130.7(3) . . ?
N2 C7 Cl3 122.0(3) . . ?
N2 C7 C8 111.5(3) . . ?
C8 C7 Cl3 126.5(3) . . ?
C7 C8 N3 104.1(3) . . ?
C7 C8 C9 135.6(4) . . ?
C9 C8 N3 120.3(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
N3 C12 H12 120.6 . . ?
C11 C12 N3 118.8(4) . . ?
C11 C12 H12 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
