# 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 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1895214'
loop_
_audit_author_name
_audit_author_address
'Necmi Dege'
;Ondokuz May1s University
Turkey
;

_audit_update_record             
;
2019-02-01 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_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 H20 Cl2 Co N4'
_chemical_formula_weight         398.19

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'

_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                   10.6315(8)
_cell_length_b                   9.9746(5)
_cell_length_c                   16.8984(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.076(6)
_cell_angle_gamma                90
_cell_volume                     1792.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20847
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      29.79


_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.290

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 212 frames, detector distance = 80 mm
;

_diffrn_reflns_number            14397
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.916
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3522
_reflns_number_gt                2061
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0313P)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         3522
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_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 0.69050(5) 0.51938(5) 0.65114(2) 0.05388(15) Uani 1 1 d . . . . .
Cl1 Cl 0.55769(9) 0.36197(10) 0.69692(5) 0.0687(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82518(10) 0.58508(11) 0.74457(5) 0.0758(3) Uani 1 1 d . . . . .
N3 N 0.7739(2) 0.4648(3) 0.54980(13) 0.0514(7) Uani 1 1 d . . . . .
N4 N 0.8393(2) 0.4738(3) 0.42519(13) 0.0519(7) Uani 1 1 d . . . . .
N2 N 0.5910(3) 0.6647(3) 0.59721(15) 0.0556(7) Uani 1 1 d . . . . .
N1 N 0.4946(3) 0.7357(3) 0.62871(14) 0.0569(7) Uani 1 1 d . . . . .
H1 H 0.475827 0.735377 0.678201 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7625(3) 0.5264(3) 0.48053(16) 0.0507(8) Uani 1 1 d . . . . .
C12 C 0.9056(3) 0.3694(3) 0.46058(17) 0.0506(8) Uani 1 1 d . . . . .
C4 C 0.5865(3) 0.6914(3) 0.52004(17) 0.0525(8) Uani 1 1 d . . . . .
C7 C 0.8640(3) 0.3651(3) 0.53841(17) 0.0502(8) Uani 1 1 d . . . . .
C2 C 0.4317(3) 0.8065(4) 0.57397(19) 0.0573(9) Uani 1 1 d . . . . .
C14 C 0.7677(3) 0.4611(3) 0.28457(16) 0.0553(9) Uani 1 1 d . . . . .
H14A H 0.681890 0.469309 0.303316 0.066 Uiso 1 1 calc R U . . .
H14B H 0.786731 0.366499 0.278812 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8563(3) 0.5229(4) 0.34400(15) 0.0559(9) Uani 1 1 d . . . . .
H13A H 0.942049 0.504946 0.327642 0.067 Uiso 1 1 calc R U . . .
H13B H 0.844496 0.619355 0.343640 0.067 Uiso 1 1 calc R U . . .
C8 C 0.9122(4) 0.2707(3) 0.59068(19) 0.0600(9) Uani 1 1 d . . . . .
H8 H 0.886589 0.268005 0.643260 0.072 Uiso 1 1 calc R U . . .
C3 C 0.4882(4) 0.7779(4) 0.50359(18) 0.0613(10) Uani 1 1 d . . . . .
H3 H 0.465140 0.810292 0.454054 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9939(4) 0.2810(4) 0.4315(2) 0.0636(10) Uani 1 1 d . . . . .
H11 H 1.021548 0.284991 0.379385 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6780(3) 0.6399(4) 0.46057(18) 0.0638(10) Uani 1 1 d . . . . .
H5A H 0.630227 0.613970 0.414091 0.077 Uiso 1 1 calc R U . . .
H5B H 0.730937 0.714655 0.445078 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7802(4) 0.5302(4) 0.20500(18) 0.0692(10) Uani 1 1 d . . . . .
H15A H 0.768703 0.625922 0.212206 0.083 Uiso 1 1 calc R U . . .
H15B H 0.864677 0.516013 0.184995 0.083 Uiso 1 1 calc R U . . .
C10 C 1.0388(4) 0.1869(4) 0.4834(2) 0.0700(10) Uani 1 1 d . . . . .
H10 H 1.097600 0.124719 0.465848 0.084 Uiso 1 1 calc R U . . .
C9 C 0.9988(4) 0.1819(4) 0.5618(2) 0.0675(10) Uani 1 1 d . . . . .
H9 H 1.031685 0.116632 0.595224 0.081 Uiso 1 1 calc R U . . .
C1 C 0.3244(4) 0.8957(4) 0.5941(2) 0.0753(11) Uani 1 1 d . . . . .
H1A H 0.282258 0.861858 0.640150 0.113 Uiso 1 1 calc R U . . .
H1B H 0.266440 0.898489 0.550472 0.113 Uiso 1 1 calc R U . . .
H1C H 0.355067 0.984484 0.604589 0.113 Uiso 1 1 calc R U . . .
C16 C 0.6865(4) 0.4805(4) 0.1443(2) 0.0747(10) Uani 1 1 d . . . . .
H16A H 0.691593 0.535041 0.097629 0.112 Uiso 1 1 calc R U . . .
H16B H 0.603141 0.485655 0.165818 0.112 Uiso 1 1 calc R U . . .
H16C H 0.705375 0.389099 0.130961 0.112 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 N3 2.005(2) . ?
Co1 N2 2.012(3) . ?
Co1 Cl2 2.2286(10) . ?
Co1 Cl1 2.2495(10) . ?
N3 C6 1.327(4) . ?
N3 C7 1.395(4) . ?
N4 C6 1.349(4) . ?
N4 C12 1.391(4) . ?
N4 C13 1.468(4) . ?
N2 C4 1.332(4) . ?
N2 N1 1.355(4) . ?
N1 C2 1.342(4) . ?
N1 H1 0.8600 . ?
C6 C5 1.485(4) . ?
C12 C11 1.379(5) . ?
C12 C7 1.389(4) . ?
C4 C3 1.383(5) . ?
C4 C5 1.491(4) . ?
C7 C8 1.388(4) . ?
C2 C3 1.364(4) . ?
C2 C1 1.487(5) . ?
C14 C13 1.507(4) . ?
C14 C15 1.517(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 C9 1.369(5) . ?
C8 H8 0.9300 . ?
C3 H3 0.9300 . ?
C11 C10 1.370(5) . ?
C11 H11 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C15 C16 1.513(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C10 C9 1.392(5) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
N3 Co1 N2 92.38(11) . . ?
N3 Co1 Cl2 113.62(8) . . ?
N2 Co1 Cl2 116.49(8) . . ?
N3 Co1 Cl1 112.51(8) . . ?
N2 Co1 Cl1 109.18(9) . . ?
Cl2 Co1 Cl1 111.38(4) . . ?
C6 N3 C7 105.7(3) . . ?
C6 N3 Co1 126.0(2) . . ?
C7 N3 Co1 128.0(2) . . ?
C6 N4 C12 107.4(3) . . ?
C6 N4 C13 126.4(3) . . ?
C12 N4 C13 126.1(3) . . ?
C4 N2 N1 104.7(3) . . ?
C4 N2 Co1 127.3(2) . . ?
N1 N2 Co1 126.58(19) . . ?
C2 N1 N2 112.4(2) . . ?
C2 N1 H1 123.8 . . ?
N2 N1 H1 123.8 . . ?
N3 C6 N4 112.2(3) . . ?
N3 C6 C5 127.4(3) . . ?
N4 C6 C5 120.4(3) . . ?
C11 C12 C7 122.3(3) . . ?
C11 C12 N4 132.0(3) . . ?
C7 C12 N4 105.6(3) . . ?
N2 C4 C3 110.3(3) . . ?
N2 C4 C5 124.7(3) . . ?
C3 C4 C5 124.9(3) . . ?
C8 C7 C12 120.4(3) . . ?
C8 C7 N3 130.4(3) . . ?
C12 C7 N3 109.1(3) . . ?
N1 C2 C3 105.7(3) . . ?
N1 C2 C1 122.7(3) . . ?
C3 C2 C1 131.6(3) . . ?
C13 C14 C15 110.4(3) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C13 C14 114.1(3) . . ?
N4 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N4 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C10 C11 C12 116.5(3) . . ?
C10 C11 H11 121.7 . . ?
C12 C11 H11 121.7 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5A 107.2 . . ?
C4 C5 H5A 107.2 . . ?
C6 C5 H5B 107.2 . . ?
C4 C5 H5B 107.2 . . ?
H5A C5 H5B 106.9 . . ?
C16 C15 C14 113.2(3) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
_geom_hbond_publ_flag
N1 H1 Cl1 0.86 2.49 3.253(3) 149.0 2_656 yes
C13 H13A Cl2 0.97 2.90 3.858(3) 168.3 3_766 yes
C11 H11 Cl2 0.93 2.95 3.789(4) 150.0 3_766 yes
C5 H5A Cl1 0.97 2.75 3.653(3) 155.3 3_666 yes

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049




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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1895673'
loop_
_audit_author_name
_audit_author_address
'Necmi Dege'
;Ondokuz May1s University
Turkey
;
_audit_update_record             
;
2019-02-05 deposited with the CCDC.	2020-01-02 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 H20 Cl2 N4 Zn'
_chemical_formula_weight         404.63

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'
Zn Zn 0.2839 1.4301 '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                   21.6975(12)
_cell_length_b                   8.4668(3)
_cell_length_c                   40.556(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.999(4)
_cell_angle_gamma                90
_cell_volume                     7259.5(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17248
_cell_measurement_theta_min      1.03
_cell_measurement_theta_max      24.99


_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.110

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.651
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 148 frames, detector distance = 142 mm
;

_diffrn_reflns_number            17227
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.031
_diffrn_reflns_theta_max         24.417
_diffrn_reflns_theta_full        24.417
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5922
_reflns_number_gt                3724
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0598P)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         5922
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_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
Zn1 Zn 0.67427(3) 0.50672(6) 0.40649(2) 0.06778(17) Uani 1 1 d . . . . .
Zn2 Zn 0.42439(3) 0.36077(7) 0.33231(2) 0.07330(19) Uani 1 1 d . . . . .
Cl2 Cl 0.60303(6) 0.40942(16) 0.43397(3) 0.0816(3) Uani 1 1 d . . . . .
Cl1 Cl 0.72477(7) 0.31689(15) 0.38600(3) 0.0885(4) Uani 1 1 d . . . . .
Cl3 Cl 0.52299(7) 0.37697(17) 0.32656(4) 0.0960(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36662(8) 0.5743(2) 0.33331(4) 0.1153(5) Uani 1 1 d . . . . .
N3 N 0.73885(17) 0.6432(4) 0.43754(8) 0.0655(9) Uani 1 1 d . . . . .
N1 N 0.63738(19) 0.6976(4) 0.37866(9) 0.0716(10) Uani 1 1 d . . . . .
N6 N 0.46553(18) 0.2353(5) 0.40588(9) 0.0720(10) Uani 1 1 d . . . . .
H6 H 0.501484 0.282752 0.409987 0.086 Uiso 1 1 calc R U . . .
N8 N 0.29041(16) 0.0232(4) 0.29315(9) 0.0674(9) Uani 1 1 d . . . . .
N4 N 0.79497(17) 0.8543(4) 0.45949(9) 0.0680(9) Uani 1 1 d . . . . .
N7 N 0.37250(17) 0.1873(5) 0.30523(9) 0.0703(10) Uani 1 1 d . . . . .
N2 N 0.57742(19) 0.7058(5) 0.35946(9) 0.0766(11) Uani 1 1 d . . . . .
H2 H 0.554440 0.624645 0.352347 0.092 Uiso 1 1 calc R U . . .
N5 N 0.42369(18) 0.2389(5) 0.37565(8) 0.0768(11) Uani 1 1 d . . . . .
C16 C 0.7794(2) 0.5993(5) 0.46796(11) 0.0662(11) Uani 1 1 d . . . . .
C4 C 0.6552(2) 0.8484(5) 0.38472(10) 0.0667(11) Uani 1 1 d . . . . .
C15 C 0.7872(2) 0.4542(6) 0.48385(11) 0.0715(12) Uani 1 1 d . . . . .
H15 H 0.764350 0.366156 0.474254 0.086 Uiso 1 1 calc R U . . .
C32 C 0.3635(2) 0.1403(5) 0.27126(10) 0.0662(11) Uani 1 1 d . . . . .
C22 C 0.3283(2) 0.1134(6) 0.31705(10) 0.0722(12) Uani 1 1 d . . . . .
C6 C 0.7499(2) 0.7958(5) 0.43358(11) 0.0666(11) Uani 1 1 d . . . . .
C27 C 0.3116(2) 0.0401(5) 0.26325(10) 0.0647(11) Uani 1 1 d . . . . .
C20 C 0.3751(2) 0.1516(6) 0.37987(11) 0.0731(12) Uani 1 1 d . . . . .
C11 C 0.8145(2) 0.7294(6) 0.48184(11) 0.0666(11) Uani 1 1 d . . . . .
C19 C 0.3862(2) 0.0933(6) 0.41262(11) 0.0729(12) Uani 1 1 d . . . . .
H19 H 0.359480 0.029395 0.421829 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3981(2) 0.1791(6) 0.24729(11) 0.0722(12) Uani 1 1 d . . . . .
H31 H 0.433933 0.242473 0.252588 0.087 Uiso 1 1 calc R U . . .
C2 C 0.5583(2) 0.8560(6) 0.35292(12) 0.0770(13) Uani 1 1 d . . . . .
C18 C 0.4443(2) 0.1490(6) 0.42860(10) 0.0690(12) Uani 1 1 d . . . . .
C12 C 0.8581(2) 0.7215(7) 0.51288(11) 0.0758(13) Uani 1 1 d . . . . .
H12 H 0.881458 0.808968 0.522370 0.091 Uiso 1 1 calc R U . . .
C14 C 0.8301(3) 0.4449(7) 0.51457(13) 0.0854(15) Uani 1 1 d . . . . .
H14 H 0.836265 0.349255 0.526130 0.103 Uiso 1 1 calc R U . . .
C3 C 0.6078(2) 0.9492(6) 0.36924(11) 0.0751(13) Uani 1 1 d . . . . .
H3 H 0.608882 1.058944 0.369713 0.090 Uiso 1 1 calc R U . . .
C30 C 0.3758(3) 0.1175(6) 0.21501(12) 0.0845(14) Uani 1 1 d . . . . .
H30 H 0.397392 0.139858 0.198164 0.101 Uiso 1 1 calc R U . . .
C28 C 0.2886(2) -0.0168(6) 0.23105(11) 0.0785(13) Uani 1 1 d . . . . .
H28 H 0.252464 -0.079038 0.225559 0.094 Uiso 1 1 calc R U . . .
C7 C 0.8217(2) 1.0124(6) 0.46249(13) 0.0800(13) Uani 1 1 d . . . . .
H7A H 0.835638 1.039798 0.486223 0.096 Uiso 1 1 calc R U . . .
H7B H 0.789470 1.087583 0.452037 0.096 Uiso 1 1 calc R U . . .
C5 C 0.7195(2) 0.8958(6) 0.40430(12) 0.0772(13) Uani 1 1 d . . . . .
H5A H 0.747406 0.899319 0.388709 0.093 Uiso 1 1 calc R U . . .
H5B H 0.716508 1.002488 0.412536 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1772(2) 0.0217(6) 0.29628(12) 0.0811(14) Uani 1 1 d . . . . .
H24A H 0.146403 -0.044825 0.303562 0.097 Uiso 1 1 calc R U . . .
H24B H 0.187060 0.108834 0.312122 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3167(2) 0.1320(8) 0.35201(10) 0.0909(17) Uani 1 1 d . . . . .
H21A H 0.293747 0.040072 0.357020 0.109 Uiso 1 1 calc R U . . .
H21B H 0.289711 0.223316 0.352090 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2374(2) -0.0744(6) 0.29761(12) 0.0786(13) Uani 1 1 d . . . . .
H23A H 0.249033 -0.128116 0.319250 0.094 Uiso 1 1 calc R U . . .
H23B H 0.229028 -0.154256 0.280021 0.094 Uiso 1 1 calc R U . . .
C29 C 0.3225(3) 0.0242(7) 0.20749(13) 0.0884(15) Uani 1 1 d . . . . .
H29 H 0.308841 -0.012776 0.185469 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1483(3) 0.0865(7) 0.26175(13) 0.0922(15) Uani 1 1 d . . . . .
H25A H 0.177547 0.160322 0.255201 0.111 Uiso 1 1 calc R U . . .
H25B H 0.141398 0.000658 0.245493 0.111 Uiso 1 1 calc R U . . .
C13 C 0.8645(2) 0.5777(7) 0.52845(12) 0.0836(14) Uani 1 1 d . . . . .
H13 H 0.892922 0.567731 0.549233 0.100 Uiso 1 1 calc R U . . .
C8 C 0.8783(3) 1.0229(6) 0.44528(18) 0.1022(18) Uani 1 1 d . . . . .
H8A H 0.910767 0.949954 0.456470 0.123 Uiso 1 1 calc R U . . .
H8B H 0.864357 0.989006 0.421934 0.123 Uiso 1 1 calc R U . . .
C17 C 0.4820(3) 0.1303(7) 0.46386(11) 0.0924(16) Uani 1 1 d . . . . .
H17A H 0.507282 0.036320 0.465403 0.139 Uiso 1 1 calc R U . . .
H17B H 0.454005 0.122160 0.479034 0.139 Uiso 1 1 calc R U . . .
H17C H 0.509134 0.220283 0.469900 0.139 Uiso 1 1 calc R U . . .
C1 C 0.4950(3) 0.8936(7) 0.33129(16) 0.117(2) Uani 1 1 d . . . . .
H1A H 0.495093 0.872298 0.308051 0.176 Uiso 1 1 calc R U . . .
H1B H 0.485675 1.003200 0.333812 0.176 Uiso 1 1 calc R U . . .
H1C H 0.463469 0.829679 0.338058 0.176 Uiso 1 1 calc R U . . .
C26 C 0.0868(3) 0.1684(9) 0.26063(19) 0.133(2) Uani 1 1 d . . . . .
H26A H 0.070528 0.209266 0.238291 0.200 Uiso 1 1 calc R U . . .
H26B H 0.093394 0.253693 0.276625 0.200 Uiso 1 1 calc R U . . .
H26C H 0.057152 0.094753 0.266246 0.200 Uiso 1 1 calc R U . . .
C9 C 0.9060(3) 1.1800(8) 0.44577(19) 0.120(2) Uani 1 1 d . . . . .
H9A H 0.920497 1.213407 0.469106 0.144 Uiso 1 1 calc R U . . .
H9B H 0.873425 1.253319 0.434809 0.144 Uiso 1 1 calc R U . . .
C10 C 0.9601(3) 1.1888(9) 0.4286(2) 0.136(2) Uani 1 1 d . . . . .
H10A H 0.947018 1.149143 0.405966 0.204 Uiso 1 1 calc R U . . .
H10B H 0.994632 1.126372 0.440945 0.204 Uiso 1 1 calc R U . . .
H10C H 0.973452 1.296686 0.428002 0.204 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
Zn1 N3 2.023(4) . ?
Zn1 N1 2.030(4) . ?
Zn1 Cl1 2.2099(14) . ?
Zn1 Cl2 2.2551(13) . ?
Zn2 N7 2.018(4) . ?
Zn2 N5 2.041(4) . ?
Zn2 Cl4 2.2056(18) . ?
Zn2 Cl3 2.2080(14) . ?
N3 C6 1.331(5) . ?
N3 C16 1.395(5) . ?
N1 C4 1.341(6) . ?
N1 N2 1.359(5) . ?
N6 C18 1.336(5) . ?
N6 N5 1.352(5) . ?
N6 H6 0.8600 . ?
N8 C22 1.357(5) . ?
N8 C27 1.397(5) . ?
N8 C23 1.459(6) . ?
N4 C6 1.357(5) . ?
N4 C11 1.396(6) . ?
N4 C7 1.453(6) . ?
N7 C22 1.322(6) . ?
N7 C32 1.405(5) . ?
N2 C2 1.345(6) . ?
N2 H2 0.8600 . ?
N5 C20 1.330(6) . ?
C16 C15 1.380(6) . ?
C16 C11 1.385(6) . ?
C4 C3 1.375(6) . ?
C4 C5 1.496(6) . ?
C15 C14 1.380(6) . ?
C15 H15 0.9300 . ?
C32 C27 1.389(6) . ?
C32 C31 1.394(6) . ?
C22 C21 1.503(6) . ?
C6 C5 1.487(6) . ?
C27 C28 1.376(6) . ?
C20 C19 1.386(6) . ?
C20 C21 1.505(6) . ?
C11 C12 1.396(6) . ?
C19 C18 1.367(6) . ?
C19 H19 0.9300 . ?
C31 C30 1.391(6) . ?
C31 H31 0.9300 . ?
C2 C3 1.376(7) . ?
C2 C1 1.488(7) . ?
C18 C17 1.488(6) . ?
C12 C13 1.364(7) . ?
C12 H12 0.9300 . ?
C14 C13 1.396(8) . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C30 C29 1.377(7) . ?
C30 H30 0.9300 . ?
C28 C29 1.375(7) . ?
C28 H28 0.9300 . ?
C7 C8 1.545(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C24 C25 1.504(7) . ?
C24 C23 1.530(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 H29 0.9300 . ?
C25 C26 1.494(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C13 H13 0.9300 . ?
C8 C9 1.458(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C9 C10 1.495(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
N3 Zn1 N1 91.29(15) . . ?
N3 Zn1 Cl1 108.48(11) . . ?
N1 Zn1 Cl1 122.48(11) . . ?
N3 Zn1 Cl2 110.91(11) . . ?
N1 Zn1 Cl2 109.71(12) . . ?
Cl1 Zn1 Cl2 111.90(5) . . ?
N7 Zn2 N5 89.40(15) . . ?
N7 Zn2 Cl4 110.90(12) . . ?
N5 Zn2 Cl4 106.51(13) . . ?
N7 Zn2 Cl3 115.02(11) . . ?
N5 Zn2 Cl3 108.51(12) . . ?
Cl4 Zn2 Cl3 121.28(7) . . ?
C6 N3 C16 105.7(4) . . ?
C6 N3 Zn1 126.8(3) . . ?
C16 N3 Zn1 127.5(3) . . ?
C4 N1 N2 104.8(4) . . ?
C4 N1 Zn1 126.5(3) . . ?
N2 N1 Zn1 124.5(3) . . ?
C18 N6 N5 111.9(4) . . ?
C18 N6 H6 124.1 . . ?
N5 N6 H6 124.1 . . ?
C22 N8 C27 107.3(4) . . ?
C22 N8 C23 126.7(4) . . ?
C27 N8 C23 126.0(4) . . ?
C6 N4 C11 106.7(4) . . ?
C6 N4 C7 127.3(4) . . ?
C11 N4 C7 125.9(4) . . ?
C22 N7 C32 105.6(4) . . ?
C22 N7 Zn2 120.6(3) . . ?
C32 N7 Zn2 132.6(3) . . ?
C2 N2 N1 112.0(4) . . ?
C2 N2 H2 124.0 . . ?
N1 N2 H2 124.0 . . ?
C20 N5 N6 105.1(3) . . ?
C20 N5 Zn2 123.5(3) . . ?
N6 N5 Zn2 131.2(3) . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 N3 129.6(4) . . ?
C11 C16 N3 109.1(4) . . ?
N1 C4 C3 110.6(4) . . ?
N1 C4 C5 123.3(4) . . ?
C3 C4 C5 126.1(4) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C27 C32 C31 121.1(4) . . ?
C27 C32 N7 109.2(4) . . ?
C31 C32 N7 129.7(4) . . ?
N7 C22 N8 112.3(4) . . ?
N7 C22 C21 125.6(4) . . ?
N8 C22 C21 122.0(4) . . ?
N3 C6 N4 112.3(4) . . ?
N3 C6 C5 126.1(4) . . ?
N4 C6 C5 121.6(4) . . ?
C28 C27 C32 122.4(4) . . ?
C28 C27 N8 132.0(4) . . ?
C32 C27 N8 105.5(4) . . ?
N5 C20 C19 110.4(4) . . ?
N5 C20 C21 121.5(4) . . ?
C19 C20 C21 128.0(4) . . ?
C16 C11 C12 121.9(4) . . ?
C16 C11 N4 106.2(4) . . ?
C12 C11 N4 131.9(5) . . ?
C18 C19 C20 105.9(4) . . ?
C18 C19 H19 127.0 . . ?
C20 C19 H19 127.0 . . ?
C30 C31 C32 116.2(5) . . ?
C30 C31 H31 121.9 . . ?
C32 C31 H31 121.9 . . ?
N2 C2 C3 105.9(4) . . ?
N2 C2 C1 121.4(5) . . ?
C3 C2 C1 132.6(5) . . ?
N6 C18 C19 106.6(4) . . ?
N6 C18 C17 121.4(4) . . ?
C19 C18 C17 131.9(4) . . ?
C13 C12 C11 115.9(5) . . ?
C13 C12 H12 122.0 . . ?
C11 C12 H12 122.0 . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C4 C3 C2 106.7(4) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C29 C28 C27 115.8(5) . . ?
C29 C28 H28 122.1 . . ?
C27 C28 H28 122.1 . . ?
N4 C7 C8 111.0(4) . . ?
N4 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 H5A 107.9 . . ?
C4 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C4 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C25 C24 C23 113.7(4) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C22 C21 C20 115.4(4) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
N8 C23 C24 112.6(4) . . ?
N8 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N8 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C28 C29 C30 123.0(5) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C26 C25 C24 112.4(5) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C12 C13 C14 122.9(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C9 C8 C7 114.4(5) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C9 C10 113.8(6) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 N1 N2 C2 1.3(5) . . . . ?
Zn1 N1 N2 C2 159.5(3) . . . . ?
C18 N6 N5 C20 -0.1(5) . . . . ?
C18 N6 N5 Zn2 174.8(3) . . . . ?
C6 N3 C16 C15 -179.8(5) . . . . ?
Zn1 N3 C16 C15 2.1(7) . . . . ?
C6 N3 C16 C11 0.1(5) . . . . ?
Zn1 N3 C16 C11 -178.0(3) . . . . ?
N2 N1 C4 C3 -0.8(5) . . . . ?
Zn1 N1 C4 C3 -158.4(3) . . . . ?
N2 N1 C4 C5 -178.1(4) . . . . ?
Zn1 N1 C4 C5 24.4(6) . . . . ?
C11 C16 C15 C14 1.7(7) . . . . ?
N3 C16 C15 C14 -178.4(4) . . . . ?
C22 N7 C32 C27 1.7(5) . . . . ?
Zn2 N7 C32 C27 -165.4(3) . . . . ?
C22 N7 C32 C31 -177.9(5) . . . . ?
Zn2 N7 C32 C31 15.0(7) . . . . ?
C32 N7 C22 N8 -0.9(5) . . . . ?
Zn2 N7 C22 N8 168.1(3) . . . . ?
C32 N7 C22 C21 -176.9(5) . . . . ?
Zn2 N7 C22 C21 -7.9(7) . . . . ?
C27 N8 C22 N7 -0.2(5) . . . . ?
C23 N8 C22 N7 179.6(4) . . . . ?
C27 N8 C22 C21 176.0(5) . . . . ?
C23 N8 C22 C21 -4.3(7) . . . . ?
C16 N3 C6 N4 -0.2(5) . . . . ?
Zn1 N3 C6 N4 177.9(3) . . . . ?
C16 N3 C6 C5 178.2(4) . . . . ?
Zn1 N3 C6 C5 -3.8(7) . . . . ?
C11 N4 C6 N3 0.2(5) . . . . ?
C7 N4 C6 N3 175.8(4) . . . . ?
C11 N4 C6 C5 -178.2(4) . . . . ?
C7 N4 C6 C5 -2.6(7) . . . . ?
C31 C32 C27 C28 -4.8(7) . . . . ?
N7 C32 C27 C28 175.6(4) . . . . ?
C31 C32 C27 N8 177.8(4) . . . . ?
N7 C32 C27 N8 -1.8(5) . . . . ?
C22 N8 C27 C28 -175.8(5) . . . . ?
C23 N8 C27 C28 4.5(8) . . . . ?
C22 N8 C27 C32 1.2(5) . . . . ?
C23 N8 C27 C32 -178.5(4) . . . . ?
N6 N5 C20 C19 0.1(6) . . . . ?
Zn2 N5 C20 C19 -175.3(3) . . . . ?
N6 N5 C20 C21 177.4(5) . . . . ?
Zn2 N5 C20 C21 2.0(7) . . . . ?
C15 C16 C11 C12 -1.8(7) . . . . ?
N3 C16 C11 C12 178.4(4) . . . . ?
C15 C16 C11 N4 179.9(4) . . . . ?
N3 C16 C11 N4 0.0(5) . . . . ?
C6 N4 C11 C16 -0.1(5) . . . . ?
C7 N4 C11 C16 -175.8(4) . . . . ?
C6 N4 C11 C12 -178.2(5) . . . . ?
C7 N4 C11 C12 6.1(7) . . . . ?
N5 C20 C19 C18 0.0(6) . . . . ?
C21 C20 C19 C18 -177.1(5) . . . . ?
C27 C32 C31 C30 2.7(7) . . . . ?
N7 C32 C31 C30 -177.8(4) . . . . ?
N1 N2 C2 C3 -1.3(5) . . . . ?
N1 N2 C2 C1 177.8(5) . . . . ?
N5 N6 C18 C19 0.1(6) . . . . ?
N5 N6 C18 C17 -179.0(4) . . . . ?
C20 C19 C18 N6 -0.1(5) . . . . ?
C20 C19 C18 C17 178.9(5) . . . . ?
C16 C11 C12 C13 0.7(7) . . . . ?
N4 C11 C12 C13 178.5(5) . . . . ?
C16 C15 C14 C13 -0.7(7) . . . . ?
N1 C4 C3 C2 0.1(5) . . . . ?
C5 C4 C3 C2 177.2(5) . . . . ?
N2 C2 C3 C4 0.7(5) . . . . ?
C1 C2 C3 C4 -178.2(6) . . . . ?
C32 C31 C30 C29 0.2(7) . . . . ?
C32 C27 C28 C29 3.6(7) . . . . ?
N8 C27 C28 C29 -179.8(5) . . . . ?
C6 N4 C7 C8 -87.0(6) . . . . ?
C11 N4 C7 C8 87.8(6) . . . . ?
N3 C6 C5 C4 26.0(7) . . . . ?
N4 C6 C5 C4 -155.8(4) . . . . ?
N1 C4 C5 C6 -36.7(7) . . . . ?
C3 C4 C5 C6 146.5(5) . . . . ?
N7 C22 C21 C20 -37.2(8) . . . . ?
N8 C22 C21 C20 147.2(5) . . . . ?
N5 C20 C21 C22 39.7(8) . . . . ?
C19 C20 C21 C22 -143.5(5) . . . . ?
C22 N8 C23 C24 80.0(6) . . . . ?
C27 N8 C23 C24 -100.3(5) . . . . ?
C25 C24 C23 N8 69.2(5) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C31 C30 C29 C28 -1.2(8) . . . . ?
C23 C24 C25 C26 175.3(5) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C15 C14 C13 C12 -0.3(8) . . . . ?
N4 C7 C8 C9 177.3(5) . . . . ?
C7 C8 C9 C10 -179.3(6) . . . . ?

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
N6 H6 Cl2 0.86 2.45 3.293(4) 168.1 . yes
N2 H2 Cl3 0.86 2.37 3.197(4) 160.3 . yes
C12 H12 Cl2 0.93 2.94 3.782(5) 150.7 7_666 yes
C5 H5B Cl1 0.97 2.89 3.649(5) 135.6 1_565 yes
C21 H21A Cl1 0.97 2.83 3.773(6) 165.6 3_445 yes
C23 H23A Cl1 0.97 2.91 3.771(5) 148.5 3_445 yes

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1959576'
loop_
_audit_author_name
_audit_author_address
'Adarsh N Narayanan'
;Mahatma Gandhi University, Kottayam
India
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 Cl4 Co2 N8 O'
_chemical_formula_weight         814.39

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'
O O 0.0106 0.0060 '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                   8.7970(15)
_cell_length_b                   11.744(2)
_cell_length_c                   19.603(4)
_cell_angle_alpha                77.180(5)
_cell_angle_beta                 82.835(6)
_cell_angle_gamma                74.748(5)
_cell_volume                     1900.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4355
_cell_measurement_theta_min      3.047
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.191
_shelx_estimated_absorpt_T_min   0.647
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_T_max  0.7661
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            26606
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.047
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8569
_reflns_number_gt                4355
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1099P)²+7.7093P] 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         8569
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3389
_refine_ls_wR_factor_gt          0.2922
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.368
_refine_ls_shift/su_mean         0.011

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 0.84818(17) -0.06258(13) 0.81548(7) 0.0800(5) Uani 1 1 d . . . . .
Co2 Co 1.05403(15) 0.54167(12) 0.70571(7) 0.0757(4) Uani 1 1 d . . . . .
Cl1 Cl 0.9532(4) -0.2589(3) 0.85195(17) 0.1059(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6276(4) -0.0239(3) 0.76158(17) 0.1103(10) Uani 1 1 d . . . . .
Cl3 Cl 1.2063(3) 0.4188(3) 0.78803(15) 0.0972(8) Uani 1 1 d . . . . .
Cl4 Cl 1.1417(4) 0.7063(2) 0.65276(14) 0.0916(8) Uani 1 1 d . . . . .
O1 O 0.560(2) 0.2599(13) 0.7461(18) 0.301(13) Uani 1 1 d G . . . .
H1D H 0.554888 0.242867 0.790667 0.451 Uiso 1 1 d G U . . .
H1E H 0.549226 0.200504 0.730552 0.451 Uiso 1 1 d G U . . .
N1 N 1.1213(10) -0.0374(7) 0.7081(4) 0.078(2) Uani 1 1 d . . . . .
H1 H 1.122525 -0.103411 0.695736 0.093 Uiso 1 1 calc R U . . .
N2 N 1.0146(10) 0.0093(7) 0.7575(4) 0.076(2) Uani 1 1 d . . . . .
N3 N 0.8384(10) 0.0343(8) 0.8883(4) 0.079(2) Uani 1 1 d . . . . .
N4 N 0.8868(10) 0.1699(8) 0.9396(4) 0.081(2) Uani 1 1 d . . . . .
N5 N 0.7338(11) 0.6416(8) 0.7725(5) 0.093(3) Uani 1 1 d . . . . .
H5 H 0.771609 0.682499 0.794456 0.111 Uiso 1 1 calc R U . . .
N6 N 0.8221(9) 0.5697(8) 0.7303(4) 0.081(2) Uani 1 1 d . . . . .
N7 N 1.0407(9) 0.4496(7) 0.6320(4) 0.0722(19) Uani 1 1 d . . . . .
N8 N 0.9438(9) 0.3555(7) 0.5669(4) 0.074(2) Uani 1 1 d . . . . .
C1 C 1.3497(13) -0.0037(12) 0.6265(6) 0.103(4) Uani 1 1 d . . . . .
H1A H 1.409836 0.056150 0.614204 0.124 Uiso 1 1 calc R U . . .
H1B H 1.417863 -0.080473 0.644242 0.124 Uiso 1 1 calc R U . . .
H1C H 1.303262 -0.008392 0.585719 0.124 Uiso 1 1 calc R U . . .
C2 C 1.2232(12) 0.0295(10) 0.6811(5) 0.079(3) Uani 1 1 d . . . . .
C3 C 1.1845(13) 0.1241(10) 0.7149(5) 0.086(3) Uani 1 1 d . . . . .
H3 H 1.235088 0.186470 0.708206 0.104 Uiso 1 1 calc R U . . .
C4 C 1.0530(13) 0.1093(9) 0.7622(5) 0.080(3) Uani 1 1 d . . . . .
C5 C 0.9647(15) 0.1891(10) 0.8112(5) 0.095(3) Uani 1 1 d . . . . .
H5A H 0.877543 0.246643 0.787218 0.114 Uiso 1 1 calc R U . . .
H5B H 1.034684 0.234389 0.820681 0.114 Uiso 1 1 calc R U . . .
C6 C 0.8997(12) 0.1286(9) 0.8801(5) 0.077(2) Uani 1 1 d . . . . .
C7 C 0.8152(12) 0.0963(10) 0.9908(6) 0.085(3) Uani 1 1 d . . . . .
C8 C 0.7834(11) 0.0096(10) 0.9588(5) 0.079(3) Uani 1 1 d . . . . .
C9 C 0.7080(12) -0.0779(11) 0.9960(6) 0.093(3) Uani 1 1 d . . . . .
H9 H 0.685224 -0.133831 0.974312 0.111 Uiso 1 1 calc R U . . .
C10 C 0.6685(14) -0.0782(12) 1.0662(6) 0.105(4) Uani 1 1 d . . . . .
H10 H 0.619348 -0.136365 1.092629 0.126 Uiso 1 1 calc R U . . .
C11 C 0.7002(16) 0.0059(14) 1.0984(6) 0.115(4) Uani 1 1 d . . . . .
H11 H 0.671207 0.002481 1.145928 0.139 Uiso 1 1 calc R U . . .
C12 C 0.7752(15) 0.0969(12) 1.0617(6) 0.103(4) Uani 1 1 d . . . . .
H12 H 0.796321 0.153295 1.083463 0.124 Uiso 1 1 calc R U . . .
C13 C 0.9304(15) 0.2769(10) 0.9504(6) 0.100(3) Uani 1 1 d . . . . .
H13A H 1.014323 0.295522 0.916162 0.120 Uiso 1 1 calc R U . . .
H13B H 0.967409 0.262225 0.996927 0.120 Uiso 1 1 calc R U . . .
C14 C 0.782(3) 0.3833(15) 0.9423(12) 0.184(8) Uani 1 1 d D . . . .
H14A H 0.756371 0.410092 0.893667 0.221 Uiso 1 1 calc R U . . .
H14B H 0.691350 0.360873 0.970358 0.221 Uiso 1 1 calc R U . . .
C15 C 0.829(3) 0.481(2) 0.9687(18) 0.312(19) Uani 1 1 d D . . . .
H15A H 0.919400 0.443180 0.996701 0.374 Uiso 1 1 calc R U . . .
H15B H 0.862442 0.535996 0.928698 0.374 Uiso 1 1 calc R U . . .
C16 C 0.700(3) 0.551(3) 1.0121(14) 0.276(15) Uani 1 1 d D . . . .
H16A H 0.739264 0.610544 1.026758 0.331 Uiso 1 1 calc R U . . .
H16B H 0.611571 0.590609 0.984546 0.331 Uiso 1 1 calc R U . . .
H16C H 0.668610 0.497662 1.052644 0.331 Uiso 1 1 calc R U . . .
C17 C 0.4593(15) 0.7174(13) 0.8201(7) 0.122(4) Uani 1 1 d . . . . .
H17A H 0.357030 0.705751 0.816086 0.146 Uiso 1 1 calc R U . . .
H17B H 0.484371 0.693380 0.868290 0.146 Uiso 1 1 calc R U . . .
H17C H 0.458670 0.800872 0.803756 0.146 Uiso 1 1 calc R U . . .
C18 C 0.5812(14) 0.6426(11) 0.7765(6) 0.095(3) Uani 1 1 d . . . . .
C19 C 0.5664(13) 0.5662(10) 0.7360(6) 0.093(3) Uani 1 1 d . . . . .
H19 H 0.474587 0.546752 0.728819 0.112 Uiso 1 1 calc R U . . .
C20 C 0.7184(12) 0.5238(9) 0.7077(5) 0.079(3) Uani 1 1 d . . . . .
C21 C 0.7589(11) 0.4320(10) 0.6612(5) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.751256 0.354901 0.690201 0.099 Uiso 1 1 calc R U . . .
H21B H 0.678634 0.454032 0.627663 0.099 Uiso 1 1 calc R U . . .
C22 C 0.9159(11) 0.4146(8) 0.6213(5) 0.074(2) Uani 1 1 d . . . . .
C23 C 1.0975(12) 0.3520(8) 0.5404(5) 0.075(2) Uani 1 1 d . . . . .
C24 C 1.1819(13) 0.3063(9) 0.4843(6) 0.084(3) Uani 1 1 d . . . . .
H24 H 1.138105 0.269583 0.456907 0.101 Uiso 1 1 calc R U . . .
C25 C 1.3341(14) 0.3180(9) 0.4713(6) 0.091(3) Uani 1 1 d . . . . .
H25 H 1.396367 0.287437 0.434447 0.110 Uiso 1 1 calc R U . . .
C26 C 1.3976(13) 0.3745(10) 0.5119(6) 0.093(3) Uani 1 1 d . . . . .
H26 H 1.501594 0.380401 0.500903 0.112 Uiso 1 1 calc R U . . .
C27 C 1.3141(12) 0.4225(9) 0.5678(6) 0.083(3) Uani 1 1 d . . . . .
H27 H 1.358149 0.460240 0.594506 0.099 Uiso 1 1 calc R U . . .
C28 C 1.1568(12) 0.4101(8) 0.5815(5) 0.074(2) Uani 1 1 d . . . . .
C29 C 0.8360(13) 0.2961(9) 0.5431(6) 0.087(3) Uani 1 1 d . . . . .
H29A H 0.850193 0.305035 0.492449 0.105 Uiso 1 1 calc R U . . .
H29B H 0.727466 0.335367 0.555117 0.105 Uiso 1 1 calc R U . . .
C30 C 0.8674(12) 0.1638(9) 0.5763(5) 0.079(3) Uani 1 1 d . . . . .
H30A H 0.850294 0.154494 0.626924 0.095 Uiso 1 1 calc R U . . .
H30B H 0.976411 0.124463 0.565191 0.095 Uiso 1 1 calc R U . . .
C31 C 0.7570(14) 0.1048(10) 0.5492(7) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.648946 0.139451 0.564665 0.117 Uiso 1 1 calc R U . . .
H31B H 0.765637 0.123304 0.498332 0.117 Uiso 1 1 calc R U . . .
C32 C 0.7915(16) -0.0262(11) 0.5730(7) 0.115(4) Uani 1 1 d . . . . .
H32A H 0.718844 -0.057661 0.554384 0.138 Uiso 1 1 calc R U . . .
H32B H 0.897526 -0.061416 0.556961 0.138 Uiso 1 1 calc R U . . .
H32C H 0.780763 -0.045259 0.623334 0.138 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 N2 1.989(7) . ?
Co1 N3 1.994(8) . ?
Co1 Cl2 2.218(3) . ?
Co1 Cl1 2.234(3) . ?
Co2 N6 1.993(8) . ?
Co2 N7 2.018(7) . ?
Co2 Cl3 2.229(3) . ?
Co2 Cl4 2.259(3) . ?
O1 H1D 0.8499 . ?
O1 H1E 0.8500 . ?
N1 C2 1.330(12) . ?
N1 N2 1.362(10) . ?
N1 H1 0.8600 . ?
N2 C4 1.328(12) . ?
N3 C6 1.326(12) . ?
N3 C8 1.398(12) . ?
N4 C6 1.341(11) . ?
N4 C7 1.377(14) . ?
N4 C13 1.471(13) . ?
N5 C18 1.331(13) . ?
N5 N6 1.343(11) . ?
N5 H5 0.8600 . ?
N6 C20 1.337(12) . ?
N7 C22 1.323(11) . ?
N7 C28 1.393(12) . ?
N8 C22 1.361(11) . ?
N8 C23 1.381(12) . ?
N8 C29 1.485(11) . ?
C1 C2 1.481(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.366(14) . ?
C3 C4 1.412(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.496(14) . ?
C5 C6 1.501(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C12 1.392(14) . ?
C7 C8 1.409(14) . ?
C8 C9 1.391(14) . ?
C9 C10 1.376(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.417(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.55(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.522(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.508(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.504(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.362(14) . ?
C19 C20 1.389(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.508(13) . ?
C21 C22 1.488(13) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.377(14) . ?
C23 C28 1.388(12) . ?
C24 C25 1.368(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.415(13) . ?
C27 H27 0.9300 . ?
C29 C30 1.512(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.533(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.466(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 N3 91.7(3) . . ?
N2 Co1 Cl2 113.3(3) . . ?
N3 Co1 Cl2 115.0(3) . . ?
N2 Co1 Cl1 108.0(3) . . ?
N3 Co1 Cl1 113.1(3) . . ?
Cl2 Co1 Cl1 113.67(13) . . ?
N6 Co2 N7 91.5(3) . . ?
N6 Co2 Cl3 115.4(3) . . ?
N7 Co2 Cl3 108.8(2) . . ?
N6 Co2 Cl4 115.9(3) . . ?
N7 Co2 Cl4 108.6(2) . . ?
Cl3 Co2 Cl4 113.87(12) . . ?
H1D O1 H1E 109.5 . . ?
C2 N1 N2 113.2(8) . . ?
C2 N1 H1 123.4 . . ?
N2 N1 H1 123.4 . . ?
C4 N2 N1 105.0(7) . . ?
C4 N2 Co1 127.3(7) . . ?
N1 N2 Co1 127.6(6) . . ?
C6 N3 C8 106.7(8) . . ?
C6 N3 Co1 125.3(6) . . ?
C8 N3 Co1 127.6(7) . . ?
C6 N4 C7 107.2(9) . . ?
C6 N4 C13 128.5(9) . . ?
C7 N4 C13 124.2(9) . . ?
C18 N5 N6 112.7(8) . . ?
C18 N5 H5 123.7 . . ?
N6 N5 H5 123.7 . . ?
C20 N6 N5 104.1(8) . . ?
C20 N6 Co2 128.2(7) . . ?
N5 N6 Co2 127.7(6) . . ?
C22 N7 C28 105.1(7) . . ?
C22 N7 Co2 126.3(7) . . ?
C28 N7 Co2 128.6(6) . . ?
C22 N8 C23 107.3(7) . . ?
C22 N8 C29 127.4(8) . . ?
C23 N8 C29 125.1(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 105.6(9) . . ?
N1 C2 C1 122.7(10) . . ?
C3 C2 C1 131.7(10) . . ?
C2 C3 C4 106.8(9) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N2 C4 C3 109.4(9) . . ?
N2 C4 C5 122.6(9) . . ?
C3 C4 C5 128.0(10) . . ?
C4 C5 C6 116.7(9) . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N3 C6 N4 112.3(8) . . ?
N3 C6 C5 124.3(9) . . ?
N4 C6 C5 123.2(10) . . ?
N4 C7 C12 131.6(11) . . ?
N4 C7 C8 107.0(9) . . ?
C12 C7 C8 121.5(12) . . ?
C9 C8 N3 131.4(10) . . ?
C9 C8 C7 121.8(10) . . ?
N3 C8 C7 106.8(9) . . ?
C10 C9 C8 117.1(11) . . ?
C10 C9 H9 121.5 . . ?
C8 C9 H9 121.5 . . ?
C9 C10 C11 121.7(12) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 122.5(11) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.8 . . ?
C7 C12 C11 115.5(12) . . ?
C7 C12 H12 122.3 . . ?
C11 C12 H12 122.3 . . ?
N4 C13 C14 107.9(11) . . ?
N4 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N4 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C13 103.6(15) . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C16 C15 C14 114(2) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 107.0(10) . . ?
N5 C18 C17 122.2(11) . . ?
C19 C18 C17 130.7(11) . . ?
C18 C19 C20 105.0(9) . . ?
C18 C19 H19 127.5 . . ?
C20 C19 H19 127.5 . . ?
N6 C20 C19 111.2(9) . . ?
N6 C20 C21 125.4(9) . . ?
C19 C20 C21 123.3(9) . . ?
C22 C21 C20 117.9(8) . . ?
C22 C21 H21A 107.8 . . ?
C20 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
C20 C21 H21B 107.8 . . ?
H21A C21 H21B 107.2 . . ?
N7 C22 N8 112.2(8) . . ?
N7 C22 C21 127.9(9) . . ?
N8 C22 C21 119.9(8) . . ?
C24 C23 N8 130.6(9) . . ?
C24 C23 C28 123.9(10) . . ?
N8 C23 C28 105.5(9) . . ?
C25 C24 C23 116.1(9) . . ?
C25 C24 H24 122.0 . . ?
C23 C24 H24 122.0 . . ?
C24 C25 C26 121.6(11) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 123.3(11) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 115.3(10) . . ?
C26 C27 H27 122.4 . . ?
C28 C27 H27 122.3 . . ?
C23 C28 N7 109.9(8) . . ?
C23 C28 C27 119.9(10) . . ?
N7 C28 C27 130.2(9) . . ?
N8 C29 C30 111.4(8) . . ?
N8 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N8 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 110.0(8) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 113.4(10) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C2 N1 N2 C4 -0.8(11) . . . . ?
C2 N1 N2 Co1 -176.5(7) . . . . ?
C18 N5 N6 C20 -0.4(12) . . . . ?
C18 N5 N6 Co2 178.4(8) . . . . ?
N2 N1 C2 C3 1.1(11) . . . . ?
N2 N1 C2 C1 180.0(9) . . . . ?
N1 C2 C3 C4 -1.0(11) . . . . ?
C1 C2 C3 C4 -179.7(11) . . . . ?
N1 N2 C4 C3 0.1(11) . . . . ?
Co1 N2 C4 C3 175.9(7) . . . . ?
N1 N2 C4 C5 -179.9(9) . . . . ?
Co1 N2 C4 C5 -4.1(15) . . . . ?
C2 C3 C4 N2 0.6(12) . . . . ?
C2 C3 C4 C5 -179.5(10) . . . . ?
N2 C4 C5 C6 34.2(16) . . . . ?
C3 C4 C5 C6 -145.8(11) . . . . ?
C8 N3 C6 N4 -1.2(12) . . . . ?
Co1 N3 C6 N4 -174.8(6) . . . . ?
C8 N3 C6 C5 -176.6(10) . . . . ?
Co1 N3 C6 C5 9.8(15) . . . . ?
C7 N4 C6 N3 1.3(12) . . . . ?
C13 N4 C6 N3 -175.5(10) . . . . ?
C7 N4 C6 C5 176.8(10) . . . . ?
C13 N4 C6 C5 0.0(16) . . . . ?
C4 C5 C6 N3 -37.7(16) . . . . ?
C4 C5 C6 N4 147.4(10) . . . . ?
C6 N4 C7 C12 179.1(11) . . . . ?
C13 N4 C7 C12 -4.0(18) . . . . ?
C6 N4 C7 C8 -0.8(11) . . . . ?
C13 N4 C7 C8 176.1(9) . . . . ?
C6 N3 C8 C9 179.3(11) . . . . ?
Co1 N3 C8 C9 -7.3(16) . . . . ?
C6 N3 C8 C7 0.6(11) . . . . ?
Co1 N3 C8 C7 174.0(7) . . . . ?
N4 C7 C8 C9 -178.7(9) . . . . ?
C12 C7 C8 C9 1.3(16) . . . . ?
N4 C7 C8 N3 0.1(11) . . . . ?
C12 C7 C8 N3 -179.8(9) . . . . ?
N3 C8 C9 C10 180.0(10) . . . . ?
C7 C8 C9 C10 -1.5(16) . . . . ?
C8 C9 C10 C11 0.9(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
N4 C7 C12 C11 179.5(11) . . . . ?
C8 C7 C12 C11 -0.5(16) . . . . ?
C10 C11 C12 C7 0.0(18) . . . . ?
C6 N4 C13 C14 93.1(15) . . . . ?
C7 N4 C13 C14 -83.1(15) . . . . ?
N4 C13 C14 C15 169.0(17) . . . . ?
C13 C14 C15 C16 -140(3) . . . . ?
N6 N5 C18 C19 1.0(14) . . . . ?
N6 N5 C18 C17 -179.4(11) . . . . ?
N5 C18 C19 C20 -1.2(13) . . . . ?
C17 C18 C19 C20 179.3(13) . . . . ?
N5 N6 C20 C19 -0.4(12) . . . . ?
Co2 N6 C20 C19 -179.1(8) . . . . ?
N5 N6 C20 C21 -176.8(10) . . . . ?
Co2 N6 C20 C21 4.5(15) . . . . ?
C18 C19 C20 N6 1.0(13) . . . . ?
C18 C19 C20 C21 177.5(10) . . . . ?
N6 C20 C21 C22 -17.7(16) . . . . ?
C19 C20 C21 C22 166.3(10) . . . . ?
C28 N7 C22 N8 -0.2(10) . . . . ?
Co2 N7 C22 N8 179.2(6) . . . . ?
C28 N7 C22 C21 179.1(9) . . . . ?
Co2 N7 C22 C21 -1.4(14) . . . . ?
C23 N8 C22 N7 -0.1(11) . . . . ?
C29 N8 C22 N7 175.3(8) . . . . ?
C23 N8 C22 C21 -179.6(8) . . . . ?
C29 N8 C22 C21 -4.1(14) . . . . ?
C20 C21 C22 N7 16.2(15) . . . . ?
C20 C21 C22 N8 -164.4(9) . . . . ?
C22 N8 C23 C24 -177.7(10) . . . . ?
C29 N8 C23 C24 6.7(16) . . . . ?
C22 N8 C23 C28 0.5(10) . . . . ?
C29 N8 C23 C28 -175.1(8) . . . . ?
N8 C23 C24 C25 179.6(10) . . . . ?
C28 C23 C24 C25 1.7(15) . . . . ?
C23 C24 C25 C26 -1.0(16) . . . . ?
C24 C25 C26 C27 0.1(17) . . . . ?
C25 C26 C27 C28 0.1(16) . . . . ?
C24 C23 C28 N7 177.7(9) . . . . ?
N8 C23 C28 N7 -0.6(10) . . . . ?
C24 C23 C28 C27 -1.5(15) . . . . ?
N8 C23 C28 C27 -179.9(8) . . . . ?
C22 N7 C28 C23 0.5(10) . . . . ?
Co2 N7 C28 C23 -178.9(6) . . . . ?
C22 N7 C28 C27 179.7(10) . . . . ?
Co2 N7 C28 C27 0.2(14) . . . . ?
C26 C27 C28 C23 0.5(14) . . . . ?
C26 C27 C28 N7 -178.5(9) . . . . ?
C22 N8 C29 C30 -93.6(12) . . . . ?
C23 N8 C29 C30 81.1(12) . . . . ?
N8 C29 C30 C31 -178.6(9) . . . . ?
C29 C30 C31 C32 173.7(10) . . . . ?

_refine_diff_density_max         0.826
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.089
_vrf_SHFSU01_2                   
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20 
RESPONSE: The crystal was very tiny plate and weakly diffracting. We could not grow better 
quality crystal than this, evenafter many trials. 
;
_vrf_PLAT080_2                   
;
PROBLEM: Maximum Shift/Error ............................       0.37 Why ? 
RESPONSE: he crystal was very tiny plate and weakly diffracting. We could not grow better 
quality crystal than this, even after many trials. 
;
_vrf_PLAT234_2                   
;
PROBLEM: Large Hirshfeld Difference C14      --C15      .       0.36 Ang
RESPONSE: This is due to the disorder of the alkyl chain, which includes the atoms C14 and C15
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# end Validation Reply Form
