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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2083749'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H16 Cl2 Co N4, C2 H3 N'
_chemical_formula_sum            'C20 H19 Cl2 Co N5'
_chemical_formula_weight         459.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0005(4)
_cell_length_b                   22.9904(10)
_cell_length_c                   11.6606(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.494(6)
_cell_angle_gamma                90.00
_cell_volume                     2094.00(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5136
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.1170
_cell_measurement_theta_min      1.9740
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic blackish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13095
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.77
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.7422   90.0000   47.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.7422   57.0000 -180.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   29.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -      -26.9836  -99.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00  105.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680   57.0000 -120.0000 115

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   67.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -57.0000   90.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00   39.00   1.0000   63.7250
omega____ theta____ kappa____ phi______ frames
    -       28.4680  -57.0000  -60.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0242550000
_diffrn_orient_matrix_UB_12      -0.0276407000
_diffrn_orient_matrix_UB_13      0.0250324000
_diffrn_orient_matrix_UB_21      0.0849587000
_diffrn_orient_matrix_UB_22      0.0047119000
_diffrn_orient_matrix_UB_23      -0.0068615000
_diffrn_orient_matrix_UB_31      0.0210904000
_diffrn_orient_matrix_UB_32      0.0128130000
_diffrn_orient_matrix_UB_33      0.0566564000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3377
_reflns_number_total             4275
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1002P)²+2.5790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1931
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N4)
3.a Ternary CH refined with riding coordinates:
 N4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C8(H8), C3(H3), C10(H10), C4(H4A), C9(H9), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59787(7) 0.45729(2) 0.74243(5) 0.0397(2) Uani 1 1 d . . .
Cl1 Cl 0.35926(15) 0.50368(5) 0.64397(11) 0.0556(3) Uani 1 1 d . . .
Cl2 Cl 0.70943(17) 0.46768(6) 0.93475(11) 0.0590(3) Uani 1 1 d . . .
N1 N 0.4563(5) 0.37089(17) 0.7433(4) 0.0538(7) Uani 1 1 d . . .
N3 N 0.7108(4) 0.39831(15) 0.6550(3) 0.0405(8) Uani 1 1 d . . .
N2 N 0.5038(5) 0.32992(15) 0.6861(3) 0.0450(8) Uani 1 1 d . . .
C6 C 0.3106(6) 0.35806(19) 0.7904(4) 0.0434(9) Uani 1 1 d . . .
C7 C 0.6465(6) 0.34480(19) 0.6376(4) 0.0459(10) Uani 1 1 d . . .
C11 C 0.8433(6) 0.4138(2) 0.6107(4) 0.0491(11) Uani 1 1 d . . .
C1 C 0.2594(6) 0.4014(2) 0.8590(4) 0.0492(10) Uani 1 1 d . . .
H1 H 0.3198 0.4362 0.8727 0.059 Uiso 1 1 calc R . .
C5 C 0.2214(7) 0.3061(2) 0.7693(5) 0.0595(13) Uani 1 1 d . . .
H5 H 0.2564 0.2771 0.7241 0.071 Uiso 1 1 calc R . .
C2 C 0.1173(7) 0.3920(3) 0.9065(5) 0.0611(13) Uani 1 1 d . . .
H2 H 0.0828 0.4204 0.9532 0.073 Uiso 1 1 calc R . .
C8 C 0.7123(8) 0.3037(2) 0.5724(5) 0.0642(14) Uani 1 1 d . . .
H8 H 0.6660 0.2665 0.5608 0.077 Uiso 1 1 calc R . .
N4 N 0.7648(5) 0.51053(17) 0.6531(4) 0.0538(7) Uani 1 1 d . . .
H4 H 0.7005 0.5137 0.5788 0.065 Uiso 1 1 calc R . .
C3 C 0.0273(7) 0.3410(3) 0.8851(5) 0.0678(15) Uani 1 1 d . . .
H3 H -0.0688 0.3351 0.9165 0.081 Uiso 1 1 calc R . .
C10 C 0.9156(8) 0.3746(3) 0.5435(5) 0.0702(17) Uani 1 1 d . . .
H10 H 1.0077 0.3857 0.5117 0.084 Uiso 1 1 calc R . .
C12 C 0.9057(6) 0.4746(2) 0.6368(5) 0.0571(13) Uani 1 1 d . . .
H12A H 0.9960 0.4751 0.7074 0.068 Uiso 1 1 calc R . .
H12B H 0.9520 0.4895 0.5723 0.068 Uiso 1 1 calc R . .
C4 C 0.0792(8) 0.2984(3) 0.8170(5) 0.0714(16) Uani 1 1 d . . .
H4A H 0.0174 0.2639 0.8029 0.086 Uiso 1 1 calc R . .
N5 N 1.1255(9) 0.2014(3) 0.5207(6) 0.0974(19) Uani 1 1 d . . .
C20 C 1.0808(8) 0.1668(3) 0.5753(6) 0.0684(15) Uani 1 1 d . . .
C9 C 0.8498(9) 0.3201(3) 0.5251(5) 0.0742(18) Uani 1 1 d . . .
H9 H 0.8972 0.2937 0.4806 0.089 Uiso 1 1 calc R . .
C13 C 0.8119(7) 0.5702(2) 0.6832(5) 0.0612(14) Uani 1 1 d . . .
C18 C 0.7166(8) 0.6094(3) 0.6076(5) 0.0676(15) Uani 1 1 d . . .
H18 H 0.6286 0.5960 0.5479 0.081 Uiso 1 1 calc R . .
C17 C 0.7478(9) 0.6679(3) 0.6180(6) 0.0780(18) Uani 1 1 d . . .
H17 H 0.6843 0.6933 0.5633 0.094 Uiso 1 1 calc R . .
C16 C 0.8666(10) 0.6888(3) 0.7045(7) 0.0811(19) Uani 1 1 d . . .
H16 H 0.8849 0.7288 0.7104 0.097 Uiso 1 1 calc R . .
C15 C 0.9622(10) 0.6532(4) 0.7846(6) 0.094(2) Uani 1 1 d . . .
H15 H 1.0450 0.6686 0.8456 0.113 Uiso 1 1 calc R . .
C14 C 0.9356(9) 0.5918(4) 0.7755(6) 0.090(2) Uani 1 1 d . . .
H14 H 1.0001 0.5667 0.8303 0.108 Uiso 1 1 calc R . .
C19 C 1.0312(11) 0.1216(3) 0.6474(7) 0.098(2) Uani 1 1 d . . .
H19A H 1.0522 0.0843 0.6167 0.147 Uiso 1 1 calc R . .
H19B H 0.9116 0.1254 0.6471 0.147 Uiso 1 1 calc R . .
H19C H 1.0968 0.1253 0.7264 0.147 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 2.2698(13) . ?
Co1 Cl2 2.2399(14) . ?
Co1 N1 2.288(4) . ?
Co1 N3 2.023(3) . ?
Co1 N4 2.229(4) . ?
N1 N2 1.259(5) . ?
N1 C6 1.423(6) . ?
N3 C7 1.332(6) . ?
N3 C11 1.324(5) . ?
N2 C7 1.421(6) . ?
C6 C1 1.394(6) . ?
C6 C5 1.386(6) . ?
C7 C8 1.387(6) . ?
C11 C10 1.399(7) . ?
C11 C12 1.493(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(8) . ?
N4 H4 0.9100 . ?
N4 C12 1.444(6) . ?
N4 C13 1.446(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.357(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9300 . ?
N5 C20 1.125(8) . ?
C20 C19 1.445(9) . ?
C9 H9 0.9300 . ?
C13 C18 1.371(9) . ?
C13 C14 1.386(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.318(10) . ?
C16 H16 0.9300 . ?
C16 C15 1.349(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.429(11) . ?
C14 H14 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
Cl1 Co1 N1 92.71(12) . . ?
Cl2 Co1 Cl1 124.45(5) . . ?
Cl2 Co1 N1 100.30(11) . . ?
N3 Co1 Cl1 118.58(11) . . ?
N3 Co1 Cl2 116.85(11) . . ?
N3 Co1 N1 72.28(14) . . ?
N3 Co1 N4 75.80(15) . . ?
N4 Co1 Cl1 91.66(12) . . ?
N4 Co1 Cl2 105.06(12) . . ?
N4 Co1 N1 145.71(15) . . ?
N2 N1 Co1 116.2(3) . . ?
N2 N1 C6 114.5(4) . . ?
C6 N1 Co1 129.0(3) . . ?
C7 N3 Co1 119.7(3) . . ?
C11 N3 Co1 119.9(3) . . ?
C11 N3 C7 120.3(4) . . ?
N1 N2 C7 113.0(4) . . ?
C1 C6 N1 116.1(4) . . ?
C5 C6 N1 123.0(4) . . ?
C5 C6 C1 120.9(4) . . ?
N3 C7 N2 118.6(4) . . ?
N3 C7 C8 122.2(5) . . ?
C8 C7 N2 119.2(4) . . ?
N3 C11 C10 120.5(5) . . ?
N3 C11 C12 115.7(4) . . ?
C10 C11 C12 123.8(5) . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 H1 120.5 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5 120.7 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.5(5) . . ?
C9 C8 H8 121.3 . . ?
Co1 N4 H4 102.6 . . ?
C12 N4 Co1 108.1(3) . . ?
C12 N4 H4 102.6 . . ?
C12 N4 C13 113.9(4) . . ?
C13 N4 Co1 124.0(3) . . ?
C13 N4 H4 102.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
N4 C12 C11 109.1(4) . . ?
N4 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4A 119.4 . . ?
N5 C20 C19 177.5(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C18 C13 N4 112.9(5) . . ?
C18 C13 C14 118.0(6) . . ?
C14 C13 N4 129.2(6) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17 119.5 . . ?
C17 C16 H16 119.5 . . ?
C17 C16 C15 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Co1 N1 N2 C7 3.9(5) . . . . ?
Co1 N1 C6 C1 -9.4(6) . . . . ?
Co1 N1 C6 C5 169.8(4) . . . . ?
Co1 N3 C7 N2 -2.8(5) . . . . ?
Co1 N3 C7 C8 176.1(4) . . . . ?
Co1 N3 C11 C10 -175.8(4) . . . . ?
Co1 N3 C11 C12 3.7(5) . . . . ?
Co1 N4 C12 C11 35.8(5) . . . . ?
Co1 N4 C13 C18 -100.4(5) . . . . ?
Co1 N4 C13 C14 79.2(7) . . . . ?
Cl1 Co1 N1 N2 115.1(3) . . . . ?
Cl1 Co1 N1 C6 -58.4(4) . . . . ?
Cl1 Co1 N3 C7 -79.8(3) . . . . ?
Cl1 Co1 N3 C11 97.2(3) . . . . ?
Cl1 Co1 N4 C12 -146.1(3) . . . . ?
Cl1 Co1 N4 C13 76.5(4) . . . . ?
Cl2 Co1 N1 N2 -119.2(3) . . . . ?
Cl2 Co1 N1 C6 67.3(4) . . . . ?
Cl2 Co1 N3 C7 96.2(3) . . . . ?
Cl2 Co1 N3 C11 -86.8(3) . . . . ?
Cl2 Co1 N4 C12 87.4(3) . . . . ?
Cl2 Co1 N4 C13 -49.9(4) . . . . ?
N1 Co1 N3 C7 3.4(3) . . . . ?
N1 Co1 N3 C11 -179.6(4) . . . . ?
N1 Co1 N4 C12 -48.9(5) . . . . ?
N1 Co1 N4 C13 173.8(4) . . . . ?
N1 N2 C7 N3 -1.1(6) . . . . ?
N1 N2 C7 C8 -180.0(5) . . . . ?
N1 C6 C1 C2 179.3(4) . . . . ?
N1 C6 C5 C4 -178.5(5) . . . . ?
N3 Co1 N1 N2 -4.1(3) . . . . ?
N3 Co1 N1 C6 -177.6(4) . . . . ?
N3 Co1 N4 C12 -27.0(3) . . . . ?
N3 Co1 N4 C13 -164.4(5) . . . . ?
N3 C7 C8 C9 0.2(8) . . . . ?
N3 C11 C10 C9 -0.8(8) . . . . ?
N3 C11 C12 N4 -27.9(6) . . . . ?
N2 N1 C6 C1 177.0(4) . . . . ?
N2 N1 C6 C5 -3.8(7) . . . . ?
N2 C7 C8 C9 179.0(5) . . . . ?
C6 N1 N2 C7 178.3(4) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
C6 C5 C4 C3 -0.6(9) . . . . ?
C7 N3 C11 C10 1.2(7) . . . . ?
C7 N3 C11 C12 -179.3(4) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C11 N3 C7 N2 -179.8(4) . . . . ?
C11 N3 C7 C8 -0.9(7) . . . . ?
C11 C10 C9 C8 0.1(9) . . . . ?
C1 C6 C5 C4 0.6(8) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C5 C6 C1 C2 0.1(7) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
N4 Co1 N1 N2 18.2(5) . . . . ?
N4 Co1 N1 C6 -155.4(4) . . . . ?
N4 Co1 N3 C7 -163.9(4) . . . . ?
N4 Co1 N3 C11 13.1(3) . . . . ?
N4 C13 C18 C17 -176.7(5) . . . . ?
N4 C13 C14 C15 178.0(5) . . . . ?
C10 C11 C12 N4 151.5(5) . . . . ?
C12 C11 C10 C9 179.8(5) . . . . ?
C12 N4 C13 C18 124.4(5) . . . . ?
C12 N4 C13 C14 -56.0(7) . . . . ?
C13 N4 C12 C11 177.9(4) . . . . ?
C13 C18 C17 C16 -2.9(9) . . . . ?
C18 C13 C14 C15 -2.4(9) . . . . ?
C18 C17 C16 C15 0.7(10) . . . . ?
C17 C16 C15 C14 0.5(11) . . . . ?
C16 C15 C14 C13 0.4(10) . . . . ?
C14 C13 C18 C17 3.7(8) . . . . ?


_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_1
_database_code_depnum_ccdc_archive 'CCDC 2083747'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The THETM01 checkCIF alert is due to the 2theta maximum of 52 degrees. The crystals were small and weakly scattering. No data were  detected beyond that collected. On repeated re-crystallisation, we could get only small sized crystals. The data collection was appropriate with respect to the sample and conditions.
;
# Added during the CSD deposition process: Monday 29 November 2021 01:22 PM
# end Validation Reply Form

_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C16 H20 Cl2 Co N4)'
_chemical_formula_sum            'C32 H40 Cl4 Co2 N8'
_chemical_formula_weight         796.38
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.252(6)
_cell_length_b                   11.780(5)
_cell_length_c                   19.686(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.34(4)
_cell_angle_gamma                90.00
_cell_volume                     3531(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      52.11
_cell_measurement_theta_min      3.57
_exptl_absorpt_coefficient_mu    10.427
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.2110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1675 before and 0.1011 after correction.
The Ratio of minimum to maximum transmission is 0.2812.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42925
_diffrn_reflns_theta_full        52.03
_diffrn_reflns_theta_max         52.03
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3811
_reflns_number_total             3929
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+2.6799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4a(H4aa), N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C12a(H12c,H12d), C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C8a(H8a), C5(H5), C10(H10), C10a(H10a), C9(H9), C3(H3), C1(H1), C8(H8),
 C4(H4a), C5a(H5a), C1a(H1a), C9a(H9a), C4a(H4ab), C3a(H3a), C2(H2), C2a(H2a)
2.d Idealised Me refined as rotating group:
 C16a(H16d,H16e,H16f), C14a(H14d,H14e,H14f), C14(H14a,H14b,H14c), C15a(H15d,
 H15e,H15f), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.75194(3) 0.25316(4) 0.51126(2) 0.01150(16) Uani 1 1 d . . .
Co1A Co 0.26536(3) 0.16604(4) 0.64453(2) 0.01250(16) Uani 1 1 d . . .
Cl2 Cl 0.79566(4) 0.40432(6) 0.57558(3) 0.0164(2) Uani 1 1 d . . .
Cl2A Cl 0.27765(5) 0.23333(6) 0.75341(3) 0.0188(2) Uani 1 1 d . . .
Cl1 Cl 0.86153(4) 0.13101(6) 0.48814(4) 0.0193(2) Uani 1 1 d . . .
Cl1A Cl 0.36623(5) 0.03501(6) 0.61427(4) 0.0221(2) Uani 1 1 d . . .
N1A N 0.35845(15) 0.3088(2) 0.59607(12) 0.0139(6) Uani 1 1 d . . .
N3A N 0.20846(15) 0.22449(19) 0.55529(11) 0.0100(5) Uani 1 1 d . . .
N4A N 0.14380(15) 0.0636(2) 0.63631(11) 0.0135(6) Uani 1 1 d . . .
H4AA H 0.1615 -0.0002 0.6129 0.016 Uiso 1 1 calc R . .
N2A N 0.33556(15) 0.33338(19) 0.53448(12) 0.0143(6) Uani 1 1 d . . .
N2 N 0.69124(15) 0.3763(2) 0.37612(12) 0.0151(6) Uani 1 1 d . . .
N3 N 0.63472(15) 0.25094(19) 0.45765(12) 0.0109(6) Uani 1 1 d . . .
N1 N 0.76148(15) 0.3652(2) 0.41314(11) 0.0139(6) Uani 1 1 d . . .
N4 N 0.66909(16) 0.1670(2) 0.58372(13) 0.0201(6) Uani 1 1 d . . .
H4 H 0.6467 0.2287 0.6066 0.024 Uiso 1 1 calc R . .
C6 C 0.83151(19) 0.4376(2) 0.39458(14) 0.0136(7) Uani 1 1 d . . .
C6A C 0.44152(19) 0.3568(2) 0.61837(15) 0.0144(7) Uani 1 1 d . . .
C11A C 0.12907(18) 0.1840(2) 0.53432(14) 0.0114(7) Uani 1 1 d . . .
C8A C 0.22264(19) 0.3092(2) 0.44566(15) 0.0149(7) Uani 1 1 d . . .
H8A H 0.2564 0.3525 0.4160 0.018 Uiso 1 1 calc R . .
C7A C 0.25321(18) 0.2870(2) 0.51168(14) 0.0121(7) Uani 1 1 d . . .
C13 C 0.70139(19) 0.0930(2) 0.64236(15) 0.0163(7) Uani 1 1 d . . .
C5 C 0.8193(2) 0.5265(2) 0.34767(14) 0.0152(7) Uani 1 1 d . . .
H5 H 0.7635 0.5389 0.3249 0.018 Uiso 1 1 calc R . .
C11 C 0.56886(18) 0.1909(2) 0.48148(14) 0.0121(7) Uani 1 1 d . . .
C10 C 0.48634(19) 0.1888(2) 0.44719(15) 0.0145(7) Uani 1 1 d . . .
H10 H 0.4395 0.1478 0.4655 0.017 Uiso 1 1 calc R . .
C10A C 0.09355(19) 0.2045(2) 0.46871(14) 0.0151(7) Uani 1 1 d . . .
H10A H 0.0370 0.1761 0.4549 0.018 Uiso 1 1 calc R . .
C9 C 0.4730(2) 0.2471(2) 0.38612(16) 0.0171(7) Uani 1 1 d . . .
H9 H 0.4176 0.2445 0.3614 0.021 Uiso 1 1 calc R . .
C7 C 0.62121(19) 0.3095(2) 0.39884(14) 0.0133(7) Uani 1 1 d . . .
C3 C 0.97104(19) 0.5779(3) 0.36892(15) 0.0165(7) Uani 1 1 d . . .
H3 H 1.0188 0.6267 0.3606 0.020 Uiso 1 1 calc R . .
C1 C 0.91296(19) 0.4187(3) 0.42807(14) 0.0159(7) Uani 1 1 d . . .
H1 H 0.9207 0.3582 0.4598 0.019 Uiso 1 1 calc R . .
C8 C 0.5419(2) 0.3092(3) 0.36166(15) 0.0172(7) Uani 1 1 d . . .
H8 H 0.5344 0.3505 0.3203 0.021 Uiso 1 1 calc R . .
C4 C 0.8895(2) 0.5957(2) 0.33509(15) 0.0168(7) Uani 1 1 d . . .
H4A H 0.8822 0.6558 0.3031 0.020 Uiso 1 1 calc R . .
C5A C 0.49739(19) 0.4068(2) 0.57331(16) 0.0169(7) Uani 1 1 d . . .
H5A H 0.4816 0.4085 0.5259 0.020 Uiso 1 1 calc R . .
C12A C 0.08124(18) 0.1176(2) 0.58615(14) 0.0136(7) Uani 1 1 d . . .
H12C H 0.0419 0.1691 0.6100 0.016 Uiso 1 1 calc R . .
H12D H 0.0446 0.0585 0.5628 0.016 Uiso 1 1 calc R . .
C13A C 0.1007(2) 0.0117(3) 0.69655(14) 0.0188(7) Uani 1 1 d . . .
C1A C 0.4645(2) 0.3529(3) 0.68768(16) 0.0210(8) Uani 1 1 d . . .
H1A H 0.4270 0.3168 0.7179 0.025 Uiso 1 1 calc R . .
C9A C 0.1408(2) 0.2660(2) 0.42388(15) 0.0160(7) Uani 1 1 d . . .
H9A H 0.1178 0.2789 0.3786 0.019 Uiso 1 1 calc R . .
C4A C 0.5758(2) 0.4538(3) 0.59822(17) 0.0217(8) Uani 1 1 d . . .
H4AB H 0.6146 0.4872 0.5679 0.026 Uiso 1 1 calc R . .
C12 C 0.58992(19) 0.1253(3) 0.54566(15) 0.0170(7) Uani 1 1 d . . .
H12A H 0.5395 0.1303 0.5750 0.020 Uiso 1 1 calc R . .
H12B H 0.5983 0.0444 0.5341 0.020 Uiso 1 1 calc R . .
C3A C 0.5978(2) 0.4523(3) 0.66778(17) 0.0254(8) Uani 1 1 d . . .
H3A H 0.6513 0.4860 0.6847 0.030 Uiso 1 1 calc R . .
C2 C 0.9829(2) 0.4891(3) 0.41472(14) 0.0176(7) Uani 1 1 d . . .
H2 H 1.0389 0.4764 0.4370 0.021 Uiso 1 1 calc R . .
C16A C 0.0279(2) -0.0721(3) 0.67329(16) 0.0251(8) Uani 1 1 d . . .
H16D H -0.0187 -0.0315 0.6470 0.038 Uiso 1 1 calc R . .
H16E H 0.0036 -0.1073 0.7132 0.038 Uiso 1 1 calc R . .
H16F H 0.0524 -0.1311 0.6448 0.038 Uiso 1 1 calc R . .
C14A C 0.1731(2) -0.0516(3) 0.73667(16) 0.0286(8) Uani 1 1 d . . .
H14D H 0.1977 -0.1099 0.7077 0.043 Uiso 1 1 calc R . .
H14E H 0.1491 -0.0877 0.7764 0.043 Uiso 1 1 calc R . .
H14F H 0.2195 0.0018 0.7518 0.043 Uiso 1 1 calc R . .
C2A C 0.5431(2) 0.4024(3) 0.71251(17) 0.0263(8) Uani 1 1 d . . .
H2A H 0.5588 0.4018 0.7599 0.032 Uiso 1 1 calc R . .
C14 C 0.7737(3) 0.1585(3) 0.68120(19) 0.0397(10) Uani 1 1 d . . .
H14A H 0.8214 0.1736 0.6512 0.060 Uiso 1 1 calc R . .
H14B H 0.7961 0.1137 0.7204 0.060 Uiso 1 1 calc R . .
H14C H 0.7501 0.2306 0.6971 0.060 Uiso 1 1 calc R . .
C15A C 0.0628(2) 0.1059(3) 0.73941(15) 0.0256(8) Uani 1 1 d . . .
H15D H 0.1086 0.1619 0.7513 0.038 Uiso 1 1 calc R . .
H15E H 0.0412 0.0733 0.7811 0.038 Uiso 1 1 calc R . .
H15F H 0.0141 0.1430 0.7133 0.038 Uiso 1 1 calc R . .
C16 C 0.6268(2) 0.0673(3) 0.68974(17) 0.0341(9) Uani 1 1 d . . .
H16A H 0.6011 0.1388 0.7045 0.051 Uiso 1 1 calc R . .
H16B H 0.6505 0.0251 0.7296 0.051 Uiso 1 1 calc R . .
H16C H 0.5815 0.0218 0.6652 0.051 Uiso 1 1 calc R . .
C15 C 0.7375(2) -0.0169(3) 0.61541(18) 0.0311(8) Uani 1 1 d . . .
H15A H 0.6898 -0.0604 0.5923 0.047 Uiso 1 1 calc R . .
H15B H 0.7639 -0.0615 0.6533 0.047 Uiso 1 1 calc R . .
H15C H 0.7823 0.0002 0.5831 0.047 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 Cl2 2.2627(12) . ?
Co1 Cl1 2.2716(10) . ?
Co1 N3 2.023(3) . ?
Co1 N1 2.351(3) . ?
Co1 N4 2.207(3) . ?
Co1A Cl2A 2.283(2) . ?
Co1A Cl1A 2.2827(11) . ?
Co1A N1A 2.431(3) . ?
Co1A N3A 2.034(3) . ?
Co1A N4A 2.210(2) . ?
N1A N2A 1.275(4) . ?
N1A C6A 1.433(4) . ?
N3A C11A 1.344(4) . ?
N3A C7A 1.347(4) . ?
N4A H4AA 0.9300 . ?
N4A C12A 1.477(4) . ?
N4A C13A 1.518(4) . ?
N2A C7A 1.418(4) . ?
N2 N1 1.267(3) . ?
N2 C7 1.420(4) . ?
N3 C11 1.336(4) . ?
N3 C7 1.353(4) . ?
N1 C6 1.431(4) . ?
N4 H4 0.9300 . ?
N4 C13 1.507(4) . ?
N4 C12 1.468(4) . ?
C6 C5 1.401(4) . ?
C6 C1 1.390(4) . ?
C6A C5A 1.396(4) . ?
C6A C1A 1.389(5) . ?
C11A C10A 1.392(4) . ?
C11A C12A 1.507(4) . ?
C8A H8A 0.9500 . ?
C8A C7A 1.380(4) . ?
C8A C9A 1.392(4) . ?
C13 C14 1.516(5) . ?
C13 C16 1.542(5) . ?
C13 C15 1.514(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(4) . ?
C11 C10 1.393(4) . ?
C11 C12 1.499(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(5) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.378(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.389(4) . ?
C7 C8 1.377(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C2 1.386(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C8 H8 0.9500 . ?
C4 H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.382(4) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C16A 1.534(4) . ?
C13A C14A 1.516(5) . ?
C13A C15A 1.529(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.395(5) . ?
C9A H9A 0.9500 . ?
C4A H4AB 0.9500 . ?
C4A C3A 1.391(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3A H3A 0.9500 . ?
C3A C2A 1.380(5) . ?
C2 H2 0.9500 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C2A H2A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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 Co1 Cl1 114.48(4) . . ?
Cl2 Co1 N1 89.29(8) . . ?
Cl1 Co1 N1 96.28(7) . . ?
N3 Co1 Cl2 121.66(7) . . ?
N3 Co1 Cl1 121.70(7) . . ?
N3 Co1 N1 70.95(10) . . ?
N3 Co1 N4 79.01(10) . . ?
N4 Co1 Cl2 99.28(9) . . ?
N4 Co1 Cl1 107.09(8) . . ?
N4 Co1 N1 148.68(9) . . ?
Cl2A Co1A N1A 96.34(7) . . ?
Cl1A Co1A Cl2A 117.40(4) . . ?
Cl1A Co1A N1A 86.99(7) . . ?
N3A Co1A Cl2A 134.51(8) . . ?
N3A Co1A Cl1A 105.29(8) . . ?
N3A Co1A N1A 69.90(9) . . ?
N3A Co1A N4A 78.91(9) . . ?
N4A Co1A Cl2A 106.32(7) . . ?
N4A Co1A Cl1A 100.78(7) . . ?
N4A Co1A N1A 148.80(9) . . ?
N2A N1A Co1A 113.35(17) . . ?
N2A N1A C6A 113.0(2) . . ?
C6A N1A Co1A 132.74(19) . . ?
C11A N3A Co1A 118.46(18) . . ?
C11A N3A C7A 118.7(2) . . ?
C7A N3A Co1A 121.95(19) . . ?
Co1A N4A H4AA 102.2 . . ?
C12A N4A Co1A 108.69(17) . . ?
C12A N4A H4AA 102.2 . . ?
C12A N4A C13A 113.8(2) . . ?
C13A N4A Co1A 124.25(17) . . ?
C13A N4A H4AA 102.2 . . ?
N1A N2A C7A 113.7(2) . . ?
N1 N2 C7 112.8(2) . . ?
C11 N3 Co1 118.91(19) . . ?
C11 N3 C7 119.4(2) . . ?
C7 N3 Co1 121.72(19) . . ?
N2 N1 Co1 116.10(18) . . ?
N2 N1 C6 114.2(2) . . ?
C6 N1 Co1 128.85(18) . . ?
Co1 N4 H4 101.2 . . ?
C13 N4 Co1 125.98(18) . . ?
C13 N4 H4 101.2 . . ?
C12 N4 Co1 107.99(18) . . ?
C12 N4 H4 101.2 . . ?
C12 N4 C13 114.8(2) . . ?
C5 C6 N1 122.8(3) . . ?
C1 C6 N1 116.3(3) . . ?
C1 C6 C5 120.9(3) . . ?
C5A C6A N1A 122.2(3) . . ?
C1A C6A N1A 117.1(3) . . ?
C1A C6A C5A 120.6(3) . . ?
N3A C11A C10A 121.2(3) . . ?
N3A C11A C12A 116.1(2) . . ?
C10A C11A C12A 122.7(3) . . ?
C7A C8A H8A 121.0 . . ?
C7A C8A C9A 118.0(3) . . ?
C9A C8A H8A 121.0 . . ?
N3A C7A N2A 118.8(2) . . ?
N3A C7A C8A 123.2(3) . . ?
C8A C7A N2A 118.0(3) . . ?
N4 C13 C14 106.7(2) . . ?
N4 C13 C16 110.9(2) . . ?
N4 C13 C15 109.6(3) . . ?
C14 C13 C16 109.6(3) . . ?
C15 C13 C14 110.1(3) . . ?
C15 C13 C16 109.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
N3 C11 C10 121.0(3) . . ?
N3 C11 C12 116.1(2) . . ?
C10 C11 C12 122.8(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A C11A 119.7(3) . . ?
C9A C10A H10A 120.1 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
N3 C7 N2 118.2(2) . . ?
N3 C7 C8 122.6(3) . . ?
C8 C7 N2 119.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 H1 120.3 . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A C6A 119.4(3) . . ?
C4A C5A H5A 120.3 . . ?
N4A C12A C11A 110.9(2) . . ?
N4A C12A H12C 109.5 . . ?
N4A C12A H12D 109.5 . . ?
C11A C12A H12C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
H12C C12A H12D 108.0 . . ?
N4A C13A C16A 111.4(2) . . ?
N4A C13A C15A 109.5(2) . . ?
C14A C13A N4A 105.6(2) . . ?
C14A C13A C16A 109.4(3) . . ?
C14A C13A C15A 110.9(3) . . ?
C15A C13A C16A 110.0(3) . . ?
C6A C1A H1A 120.2 . . ?
C6A C1A C2A 119.5(3) . . ?
C2A C1A H1A 120.2 . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A C8A 119.2(3) . . ?
C10A C9A H9A 120.4 . . ?
C5A C4A H4AB 120.0 . . ?
C5A C4A C3A 119.9(3) . . ?
C3A C4A H4AB 120.0 . . ?
N4 C12 C11 112.8(2) . . ?
N4 C12 H12A 109.0 . . ?
N4 C12 H12B 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A C4A 120.9(3) . . ?
C2A C3A H3A 119.6 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A C1A 119.6(3) . . ?
C3A C2A H2A 120.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Co1 N3 C11 C10 178.5(2) . . . . ?
Co1 N3 C11 C12 -2.6(3) . . . . ?
Co1 N3 C7 N2 -1.8(3) . . . . ?
Co1 N3 C7 C8 -179.9(2) . . . . ?
Co1 N1 C6 C5 -158.5(2) . . . . ?
Co1 N1 C6 C1 18.7(4) . . . . ?
Co1 N4 C13 C14 49.5(3) . . . . ?
Co1 N4 C13 C16 168.7(2) . . . . ?
Co1 N4 C13 C15 -69.7(3) . . . . ?
Co1 N4 C12 C11 -24.4(3) . . . . ?
Co1A N1A N2A C7A 10.0(3) . . . . ?
Co1A N1A C6A C5A 156.9(2) . . . . ?
Co1A N1A C6A C1A -23.9(4) . . . . ?
Co1A N3A C11A C10A -168.4(2) . . . . ?
Co1A N3A C11A C12A 12.6(3) . . . . ?
Co1A N3A C7A N2A -13.5(3) . . . . ?
Co1A N3A C7A C8A 167.0(2) . . . . ?
Co1A N4A C12A C11A 27.5(3) . . . . ?
Co1A N4A C13A C16A -169.3(2) . . . . ?
Co1A N4A C13A C14A -50.7(3) . . . . ?
Co1A N4A C13A C15A 68.8(3) . . . . ?
Cl2 Co1 N3 C11 -103.2(2) . . . . ?
Cl2 Co1 N3 C7 76.2(2) . . . . ?
Cl2 Co1 N1 N2 -120.65(19) . . . . ?
Cl2 Co1 N1 C6 48.2(2) . . . . ?
Cl2 Co1 N4 C13 -79.9(2) . . . . ?
Cl2 Co1 N4 C12 138.76(18) . . . . ?
Cl2A Co1A N1A N2A -147.90(17) . . . . ?
Cl2A Co1A N1A C6A 44.3(2) . . . . ?
Cl2A Co1A N3A C11A -99.2(2) . . . . ?
Cl2A Co1A N3A C7A 92.0(2) . . . . ?
Cl2A Co1A N4A C12A 116.30(17) . . . . ?
Cl2A Co1A N4A C13A -21.9(2) . . . . ?
Cl1 Co1 N3 C11 94.5(2) . . . . ?
Cl1 Co1 N3 C7 -86.2(2) . . . . ?
Cl1 Co1 N1 N2 124.79(19) . . . . ?
Cl1 Co1 N1 C6 -66.3(2) . . . . ?
Cl1 Co1 N4 C13 39.4(2) . . . . ?
Cl1 Co1 N4 C12 -101.93(18) . . . . ?
Cl1A Co1A N1A N2A 94.86(18) . . . . ?
Cl1A Co1A N1A C6A -72.9(2) . . . . ?
Cl1A Co1A N3A C11A 101.09(19) . . . . ?
Cl1A Co1A N3A C7A -67.7(2) . . . . ?
Cl1A Co1A N4A C12A -120.76(17) . . . . ?
Cl1A Co1A N4A C13A 101.0(2) . . . . ?
N1A Co1A N3A C11A -178.0(2) . . . . ?
N1A Co1A N3A C7A 13.2(2) . . . . ?
N1A Co1A N4A C12A -18.6(3) . . . . ?
N1A Co1A N4A C13A -156.79(19) . . . . ?
N1A N2A C7A N3A 0.3(4) . . . . ?
N1A N2A C7A C8A 179.8(2) . . . . ?
N1A C6A C5A C4A 178.6(3) . . . . ?
N1A C6A C1A C2A -177.5(3) . . . . ?
N3A Co1A N1A N2A -12.62(17) . . . . ?
N3A Co1A N1A C6A 179.6(3) . . . . ?
N3A Co1A N4A C12A -17.10(17) . . . . ?
N3A Co1A N4A C13A -155.3(2) . . . . ?
N3A C11A C10A C9A 0.9(4) . . . . ?
N3A C11A C12A N4A -27.4(3) . . . . ?
N4A Co1A N1A N2A -11.1(3) . . . . ?
N4A Co1A N1A C6A -178.9(2) . . . . ?
N4A Co1A N3A C11A 2.81(19) . . . . ?
N4A Co1A N3A C7A -166.0(2) . . . . ?
N2A N1A C6A C5A -10.9(4) . . . . ?
N2A N1A C6A C1A 168.3(3) . . . . ?
N2 N1 C6 C5 10.6(4) . . . . ?
N2 N1 C6 C1 -172.2(2) . . . . ?
N2 C7 C8 C9 -177.4(3) . . . . ?
N3 Co1 N1 N2 3.37(18) . . . . ?
N3 Co1 N1 C6 172.3(2) . . . . ?
N3 Co1 N4 C13 159.5(2) . . . . ?
N3 Co1 N4 C12 18.09(19) . . . . ?
N3 C11 C10 C9 2.1(4) . . . . ?
N3 C11 C12 N4 19.3(4) . . . . ?
N3 C7 C8 C9 0.7(4) . . . . ?
N1 Co1 N3 C11 -180.0(2) . . . . ?
N1 Co1 N3 C7 -0.7(2) . . . . ?
N1 Co1 N4 C13 175.96(19) . . . . ?
N1 Co1 N4 C12 34.6(3) . . . . ?
N1 N2 C7 N3 4.7(4) . . . . ?
N1 N2 C7 C8 -177.1(3) . . . . ?
N1 C6 C5 C4 176.9(2) . . . . ?
N1 C6 C1 C2 -177.2(2) . . . . ?
N4 Co1 N3 C11 -9.0(2) . . . . ?
N4 Co1 N3 C7 170.4(2) . . . . ?
N4 Co1 N1 N2 -13.8(3) . . . . ?
N4 Co1 N1 C6 155.1(2) . . . . ?
C6 C5 C4 C3 -0.5(4) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6A N1A N2A C7A -179.7(2) . . . . ?
C6A C5A C4A C3A -0.8(4) . . . . ?
C6A C1A C2A C3A -1.4(5) . . . . ?
C11A N3A C7A N2A 177.7(2) . . . . ?
C11A N3A C7A C8A -1.8(4) . . . . ?
C11A C10A C9A C8A -1.6(4) . . . . ?
C7A N3A C11A C10A 0.8(4) . . . . ?
C7A N3A C11A C12A -178.3(2) . . . . ?
C7A C8A C9A C10A 0.6(4) . . . . ?
C13 N4 C12 C11 -170.6(2) . . . . ?
C5 C6 C1 C2 0.1(4) . . . . ?
C11 N3 C7 N2 177.5(2) . . . . ?
C11 N3 C7 C8 -0.6(4) . . . . ?
C11 C10 C9 C8 -2.0(4) . . . . ?
C10 C11 C12 N4 -161.8(3) . . . . ?
C10 C9 C8 C7 0.7(4) . . . . ?
C10A C11A C12A N4A 153.5(3) . . . . ?
C7 N2 N1 Co1 -5.1(3) . . . . ?
C7 N2 N1 C6 -175.7(2) . . . . ?
C7 N3 C11 C10 -0.8(4) . . . . ?
C7 N3 C11 C12 178.1(2) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C4 C3 C2 C1 -1.2(4) . . . . ?
C5A C6A C1A C2A 1.8(5) . . . . ?
C5A C4A C3A C2A 1.2(5) . . . . ?
C12A N4A C13A C16A 54.3(3) . . . . ?
C12A N4A C13A C14A 172.9(2) . . . . ?
C12A N4A C13A C15A -67.6(3) . . . . ?
C12A C11A C10A C9A 179.9(3) . . . . ?
C13A N4A C12A C11A 170.5(2) . . . . ?
C1A C6A C5A C4A -0.6(4) . . . . ?
C9A C8A C7A N3A 1.1(4) . . . . ?
C9A C8A C7A N2A -178.4(2) . . . . ?
C4A C3A C2A C1A 0.0(5) . . . . ?
C12 N4 C13 C14 -171.4(3) . . . . ?
C12 N4 C13 C16 -52.1(3) . . . . ?
C12 N4 C13 C15 69.4(3) . . . . ?
C12 C11 C10 C9 -176.7(3) . . . . ?
C2 C3 C4 C5 1.1(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_3
_database_code_depnum_ccdc_archive 'CCDC 2083750'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H20 Cl2 Co N4'
_chemical_formula_sum            'C20 H20 Cl2 Co N4'
_chemical_formula_weight         446.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.1251(6)
_cell_length_b                   9.7997(6)
_cell_length_c                   11.9466(6)
_cell_angle_alpha                88.053(5)
_cell_angle_beta                 75.080(5)
_cell_angle_gamma                71.225(6)
_cell_volume                     975.96(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.0600
_cell_measurement_theta_min      3.7840
_exptl_absorpt_coefficient_mu    9.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6384
_diffrn_reflns_theta_full        66.20
_diffrn_reflns_theta_max         66.20
_diffrn_reflns_theta_min         3.83
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  63.00   1.00    1.00    --   26.33  38.00  28.00   92
  2  ω     81.00 107.00   1.00    1.00    --   26.33  38.00  28.00   26
  3  ω     58.00  96.00   1.00    1.00    --   26.33  57.00  90.00   38
  4  ω    104.00 150.00   1.00    2.00    --   67.17 111.00 150.00   46
  5  ω    139.00 165.00   1.00    2.00    --  108.00 138.00 120.00   26
  6  ω    119.00 177.00   1.00    2.00    --  108.00 138.00  30.00   58
  7  ω    147.00 173.00   1.00    2.00    --  108.00 138.00 -60.00   26
  8  ω    143.00 176.00   1.00    2.00    --  108.00 104.00 -60.00   33
  9  ω    110.00 149.00   1.00    2.00    --   67.17 178.00 -90.00   39
 10  ω    102.00 128.00   1.00    2.00    --  108.00 138.00 -60.00   26
 11  ω    102.00 148.00   1.00    2.00    --  108.00 104.00 -90.00   46
 12  ω    105.00 152.00   1.00    2.00    --   67.17 111.00-120.00   47
 13  ω    102.00 128.00   1.00    2.00    --   67.17 111.00 -90.00   26
 14  ω    102.00 176.00   1.00    2.00    --  108.00 104.00   0.00   74
 15  ω    103.00 143.00   1.00    2.00    --   67.17 111.00 120.00   40
 16  ω    100.00 144.00   1.00    2.00    --   67.17 111.00  60.00   44
 17  ω     82.00 120.00   1.00    1.00    --   26.33 178.00 -60.00   38
 18  ω     57.00  83.00   1.00    2.00    --   67.17 178.00 -90.00   26
 19  ω     -8.00  18.00   1.00    1.00    --   26.33  57.00  90.00   26
 20  ω     27.00  53.00   1.00    1.00    --   26.33  57.00  90.00   26
 21  ω    -24.00 157.00   1.00    2.00    --   67.17   0.00 -60.00  181
 22  ω    125.00 176.00   1.00    2.00    --  108.00 -32.00 -90.00   51
 23  ω    134.00 160.00   1.00    2.00    --  108.00 -11.00 -30.00   26
 24  ω     90.00 137.00   1.00    2.00    --  108.00 -54.00  30.00   47
 25  ω     77.00 103.00   1.00    2.00    --  108.00 -89.00  90.00   26
 26  ω     53.00  79.00   1.00    2.00    --  108.00 -54.00  30.00   26
 27  ω     46.00 138.00   1.00    2.00    --  108.00 -65.00  30.00   92
 28  ω     73.00 111.00   1.00    2.00    --  108.00-104.00 -60.00   38
 29  ω     84.00 110.00   1.00    2.00    --   67.17-111.00-150.00   26
 30  ω     76.00 102.00   1.00    2.00    --   67.17 -61.00-150.00   26
 31  ω     60.00  86.00   1.00    2.00    --  108.00 -54.00-180.00   26
 32  ω     31.00  65.00   1.00    2.00    --  108.00 -32.00 -90.00   34
 33  ω     31.00 133.00   1.00    2.00    --  108.00 -65.00 -90.00  102
 34  ω     64.00  98.00   1.00    2.00    --  108.00  21.00  60.00   34
 35  ω     58.00 143.00   1.00    2.00    --  108.00  43.00  90.00   85
 36  ω     82.00 133.00   1.00    2.00    --  108.00  77.00  90.00   51
 37  ω     63.00 158.00   1.00    2.00    --  108.00  43.00  30.00   95
 38  ω     43.00 113.00   1.00    2.00    --  108.00-104.00  60.00   70
 39  ω     30.00 122.00   1.00    2.00    --  108.00-132.00 -99.75   92
 40  ω     14.00  80.00   1.00    2.00    --   67.17-111.00-150.00   66
 41  ω     -7.00  51.00   1.00    2.00    --   67.17 -61.00-150.00   58
 42  ω     37.00 177.00   1.00    2.00    --  108.00  32.00 -30.00  140
 43  ω      9.00  98.00   1.00    1.00    --   26.33  57.00-150.00   89
 44  ω     10.00  50.00   1.00    2.00    --   67.17 -61.00  30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593954000
_diffrn_orient_matrix_UB_12      0.1602014000
_diffrn_orient_matrix_UB_13      0.0417389000
_diffrn_orient_matrix_UB_21      0.1709092000
_diffrn_orient_matrix_UB_22      0.0069576000
_diffrn_orient_matrix_UB_23      -0.0485672000
_diffrn_orient_matrix_UB_31      -0.0370702000
_diffrn_orient_matrix_UB_32      0.0439964000
_diffrn_orient_matrix_UB_33      -0.1173033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2977
_reflns_number_total             3396
_reflns_odcompleteness_completeness 97.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.367
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1897P)²+1.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2543
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C9(H9), C5(H5), C17(H17), C3(H3), C16(H16), C8(H8),
 C4(H4a), C2(H2), C1(H1)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C19(H19a,H19b,H19c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.45622(10) 0.64733(9) 0.24484(7) 0.0177(3) Uani 1 1 d . . .
Cl1 Cl 0.43019(16) 0.85851(14) 0.32801(12) 0.0226(4) Uani 1 1 d . . .
Cl2 Cl 0.28245(16) 0.64242(15) 0.13957(12) 0.0237(4) Uani 1 1 d . . .
N2 N 0.3944(6) 0.4389(5) 0.4296(4) 0.0209(10) Uani 1 1 d . . .
N3 N 0.6015(6) 0.4494(5) 0.2662(4) 0.0179(10) Uani 1 1 d . . .
N1 N 0.3229(6) 0.5626(5) 0.4023(4) 0.0192(10) Uani 1 1 d . . .
N4 N 0.6668(6) 0.6134(5) 0.0874(4) 0.0176(10) Uani 1 1 d . . .
H4 H 0.6298 0.5907 0.0272 0.021 Uiso 1 1 calc R . .
C14 C 0.6669(7) 0.8096(6) -0.0456(5) 0.0208(12) Uani 1 1 d . . .
C11 C 0.7454(7) 0.3910(6) 0.1921(5) 0.0191(12) Uani 1 1 d . . .
C6 C 0.1674(7) 0.6291(6) 0.4753(5) 0.0210(12) Uani 1 1 d . . .
C12 C 0.7988(7) 0.4805(6) 0.0956(5) 0.0215(12) Uani 1 1 d . . .
H12A H 0.8888 0.5073 0.1090 0.026 Uiso 1 1 calc R . .
H12B H 0.8380 0.4225 0.0212 0.026 Uiso 1 1 calc R . .
C7 C 0.5495(7) 0.3740(6) 0.3541(5) 0.0175(11) Uani 1 1 d . . .
C18 C 0.7976(7) 0.7919(6) 0.1111(5) 0.0222(12) Uani 1 1 d . . .
C10 C 0.8437(7) 0.2520(6) 0.2052(5) 0.0227(12) Uani 1 1 d . . .
H10 H 0.9456 0.2107 0.1521 0.027 Uiso 1 1 calc R . .
C15 C 0.7083(7) 0.9334(6) -0.0800(6) 0.0236(13) Uani 1 1 d . . .
H15 H 0.6774 0.9824 -0.1444 0.028 Uiso 1 1 calc R . .
C9 C 0.7887(8) 0.1759(6) 0.2976(5) 0.0242(13) Uani 1 1 d . . .
H9 H 0.8545 0.0822 0.3091 0.029 Uiso 1 1 calc R . .
C20 C 0.5703(7) 0.7594(7) -0.1097(5) 0.0244(13) Uani 1 1 d . . .
H20A H 0.5456 0.8259 -0.1705 0.037 Uiso 1 1 calc R . .
H20B H 0.4703 0.7573 -0.0554 0.037 Uiso 1 1 calc R . .
H20C H 0.6321 0.6623 -0.1450 0.037 Uiso 1 1 calc R . .
C5 C 0.0986(7) 0.5616(6) 0.5713(5) 0.0219(12) Uani 1 1 d . . .
H5 H 0.1569 0.4679 0.5892 0.026 Uiso 1 1 calc R . .
C17 C 0.8384(7) 0.9138(7) 0.0715(5) 0.0264(14) Uani 1 1 d . . .
H17 H 0.8992 0.9488 0.1101 0.032 Uiso 1 1 calc R . .
C3 C -0.1385(7) 0.7700(7) 0.6128(5) 0.0266(13) Uani 1 1 d . . .
H3 H -0.2425 0.8192 0.6603 0.032 Uiso 1 1 calc R . .
C16 C 0.7934(7) 0.9848(6) -0.0212(6) 0.0269(14) Uani 1 1 d . . .
H16 H 0.8206 1.0690 -0.0449 0.032 Uiso 1 1 calc R . .
C8 C 0.6367(8) 0.2363(6) 0.3740(5) 0.0244(13) Uani 1 1 d . . .
H8 H 0.5958 0.1848 0.4365 0.029 Uiso 1 1 calc R . .
C4 C -0.0542(7) 0.6324(7) 0.6392(5) 0.0253(13) Uani 1 1 d . . .
H4A H -0.1014 0.5873 0.7037 0.030 Uiso 1 1 calc R . .
C19 C 0.8397(8) 0.7298(7) 0.2204(5) 0.0271(13) Uani 1 1 d . . .
H19A H 0.9479 0.6594 0.2005 0.041 Uiso 1 1 calc R . .
H19B H 0.7627 0.6821 0.2600 0.041 Uiso 1 1 calc R . .
H19C H 0.8356 0.8077 0.2717 0.041 Uiso 1 1 calc R . .
C13 C 0.7155(6) 0.7389(6) 0.0490(5) 0.0192(12) Uani 1 1 d . . .
C2 C -0.0721(8) 0.8358(7) 0.5178(6) 0.0279(14) Uani 1 1 d . . .
H2 H -0.1317 0.9289 0.4997 0.033 Uiso 1 1 calc R . .
C1 C 0.0807(7) 0.7667(7) 0.4491(6) 0.0259(13) Uani 1 1 d . . .
H1 H 0.1264 0.8125 0.3845 0.031 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 2.2424(15) . ?
Co1 Cl2 2.2755(16) . ?
Co1 N3 2.018(5) . ?
Co1 N1 2.252(5) . ?
Co1 N4 2.261(5) . ?
N2 N1 1.256(7) . ?
N2 C7 1.423(7) . ?
N3 C11 1.337(7) . ?
N3 C7 1.338(7) . ?
N1 C6 1.417(7) . ?
N4 H4 0.9300 . ?
N4 C12 1.483(7) . ?
N4 C13 1.459(7) . ?
C14 C15 1.401(8) . ?
C14 C20 1.502(9) . ?
C14 C13 1.400(8) . ?
C11 C12 1.501(8) . ?
C11 C10 1.398(8) . ?
C6 C5 1.411(8) . ?
C6 C1 1.398(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C7 C8 1.376(8) . ?
C18 C17 1.395(9) . ?
C18 C19 1.509(9) . ?
C18 C13 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(9) . ?
C9 H9 0.9500 . ?
C9 C8 1.401(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.385(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(9) . ?
C3 C2 1.385(9) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C4 H4A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.384(9) . ?
C1 H1 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 Cl2 118.62(6) . . ?
Cl1 Co1 N1 97.15(12) . . ?
Cl1 Co1 N4 104.23(12) . . ?
N3 Co1 Cl1 127.72(13) . . ?
N3 Co1 Cl2 113.24(13) . . ?
N3 Co1 N1 73.19(18) . . ?
N3 Co1 N4 77.64(18) . . ?
N1 Co1 Cl2 93.32(13) . . ?
N1 Co1 N4 150.48(18) . . ?
N4 Co1 Cl2 94.03(13) . . ?
N1 N2 C7 113.4(5) . . ?
C11 N3 Co1 121.2(4) . . ?
C11 N3 C7 119.8(5) . . ?
C7 N3 Co1 118.9(4) . . ?
N2 N1 Co1 116.4(4) . . ?
N2 N1 C6 114.6(5) . . ?
C6 N1 Co1 129.0(4) . . ?
Co1 N4 H4 104.0 . . ?
C12 N4 Co1 110.5(3) . . ?
C12 N4 H4 104.0 . . ?
C13 N4 Co1 117.1(3) . . ?
C13 N4 H4 104.0 . . ?
C13 N4 C12 115.4(4) . . ?
C15 C14 C20 119.1(5) . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 C20 122.6(5) . . ?
N3 C11 C12 117.8(5) . . ?
N3 C11 C10 121.1(5) . . ?
C10 C11 C12 121.2(5) . . ?
C5 C6 N1 122.6(5) . . ?
C1 C6 N1 117.6(5) . . ?
C1 C6 C5 119.9(5) . . ?
N4 C12 C11 111.7(5) . . ?
N4 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C7 N2 118.1(5) . . ?
N3 C7 C8 123.6(5) . . ?
C8 C7 N2 118.3(5) . . ?
C17 C18 C19 117.9(6) . . ?
C13 C18 C17 117.6(6) . . ?
C13 C18 C19 124.5(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 H10 120.8 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C8 C9 H9 119.7 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 H17 119.0 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C7 C8 C9 116.6(5) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 H8 121.7 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 N4 118.1(5) . . ?
C18 C13 N4 120.1(5) . . ?
C18 C13 C14 121.6(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2 119.8 . . ?
C6 C1 H1 120.2 . . ?
C2 C1 C6 119.6(6) . . ?
C2 C1 H1 120.2 . . ?

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
Co1 N3 C11 C12 2.9(7) . . . . ?
Co1 N3 C11 C10 -178.0(4) . . . . ?
Co1 N3 C7 N2 -1.1(6) . . . . ?
Co1 N3 C7 C8 177.7(4) . . . . ?
Co1 N1 C6 C5 179.5(4) . . . . ?
Co1 N1 C6 C1 -0.2(8) . . . . ?
Co1 N4 C12 C11 11.3(6) . . . . ?
Co1 N4 C13 C14 -100.7(5) . . . . ?
Co1 N4 C13 C18 74.5(6) . . . . ?
Cl1 Co1 N3 C11 -95.6(4) . . . . ?
Cl1 Co1 N3 C7 86.7(4) . . . . ?
Cl1 Co1 N1 N2 -127.6(4) . . . . ?
Cl1 Co1 N1 C6 53.0(5) . . . . ?
Cl1 Co1 N4 C12 118.3(3) . . . . ?
Cl1 Co1 N4 C13 -16.7(4) . . . . ?
Cl2 Co1 N3 C11 92.0(4) . . . . ?
Cl2 Co1 N3 C7 -85.6(4) . . . . ?
Cl2 Co1 N1 N2 113.0(4) . . . . ?
Cl2 Co1 N1 C6 -66.3(5) . . . . ?
Cl2 Co1 N4 C12 -120.8(3) . . . . ?
Cl2 Co1 N4 C13 104.2(4) . . . . ?
N2 N1 C6 C5 0.1(8) . . . . ?
N2 N1 C6 C1 -179.5(5) . . . . ?
N2 C7 C8 C9 179.8(5) . . . . ?
N3 Co1 N1 N2 -0.3(4) . . . . ?
N3 Co1 N1 C6 -179.6(5) . . . . ?
N3 Co1 N4 C12 -7.9(3) . . . . ?
N3 Co1 N4 C13 -142.9(4) . . . . ?
N3 C11 C12 N4 -9.9(7) . . . . ?
N3 C11 C10 C9 -0.3(8) . . . . ?
N3 C7 C8 C9 1.1(9) . . . . ?
N1 Co1 N3 C11 178.4(5) . . . . ?
N1 Co1 N3 C7 0.7(4) . . . . ?
N1 Co1 N4 C12 -16.8(6) . . . . ?
N1 Co1 N4 C13 -151.8(4) . . . . ?
N1 N2 C7 N3 0.7(7) . . . . ?
N1 N2 C7 C8 -178.1(5) . . . . ?
N1 C6 C5 C4 -179.9(5) . . . . ?
N1 C6 C1 C2 179.8(5) . . . . ?
N4 Co1 N3 C11 2.9(4) . . . . ?
N4 Co1 N3 C7 -174.7(4) . . . . ?
N4 Co1 N1 N2 8.7(6) . . . . ?
N4 Co1 N1 C6 -170.6(4) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C11 N3 C7 N2 -178.7(5) . . . . ?
C11 N3 C7 C8 0.0(8) . . . . ?
C11 C10 C9 C8 1.4(9) . . . . ?
C6 C5 C4 C3 -0.4(9) . . . . ?
C12 N4 C13 C14 126.5(5) . . . . ?
C12 N4 C13 C18 -58.3(7) . . . . ?
C12 C11 C10 C9 178.7(5) . . . . ?
C7 N2 N1 Co1 -0.1(6) . . . . ?
C7 N2 N1 C6 179.3(5) . . . . ?
C7 N3 C11 C12 -179.5(5) . . . . ?
C7 N3 C11 C10 -0.4(8) . . . . ?
C18 C17 C16 C15 -1.6(9) . . . . ?
C10 C11 C12 N4 171.0(5) . . . . ?
C10 C9 C8 C7 -1.8(9) . . . . ?
C15 C14 C13 N4 177.6(5) . . . . ?
C15 C14 C13 C18 2.5(8) . . . . ?
C20 C14 C15 C16 178.3(5) . . . . ?
C20 C14 C13 N4 -1.3(8) . . . . ?
C20 C14 C13 C18 -176.5(5) . . . . ?
C5 C6 C1 C2 0.2(9) . . . . ?
C17 C18 C13 N4 -178.8(5) . . . . ?
C17 C18 C13 C14 -3.7(8) . . . . ?
C3 C2 C1 C6 0.6(9) . . . . ?
C4 C3 C2 C1 -1.3(9) . . . . ?
C19 C18 C17 C16 -174.5(5) . . . . ?
C19 C18 C13 N4 -1.2(8) . . . . ?
C19 C18 C13 C14 173.8(5) . . . . ?
C13 N4 C12 C11 147.1(5) . . . . ?
C13 C14 C15 C16 -0.7(8) . . . . ?
C13 C18 C17 C16 3.3(9) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C1 C6 C5 C4 -0.3(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.163
_oxdiff_exptl_absorpt_empirical_full_min 0.376
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2124862'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_chemical_formula_moiety         'C19 Cl2 Co1 H21 N3 O2 '
_chemical_formula_sum            'C19 Cl2 Co1 H21 N3 O2 '
_chemical_formula_weight         453.236
_chemical_oxdiff_formula         'C H N Cl Co'
_chemical_oxdiff_usercomment     LT
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41037 3.56694 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.4655(2)
_cell_length_b                   13.2728(2)
_cell_length_c                   16.6662(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.567(2)
_cell_angle_gamma                90
_cell_volume                     2026.53(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27472
_cell_measurement_temperature    100.00(12)
_cell_measurement_theta_max      68.0210
_cell_measurement_theta_min      2.7370
_exptl_absorpt_coefficient_mu    9.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             928.544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50044
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.31
_diffrn_reflns_theta_min         4.31
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00 -30.00  118
  2  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00-120.00  122
  3  ω     22.00 106.00   0.50    0.90    --   96.67 -96.00-180.00  168
  4  ω     44.00 127.00   0.50    0.90    --   96.67-145.00 -90.00  166
  5  ω     41.00  99.00   0.50    0.20    --   40.33-138.00  30.00  116
  6  ω     44.00 127.00   0.50    0.90    --   96.67-145.00  90.00  166
  7  ω     44.00 127.00   0.50    0.90    --   96.67-145.00 150.00  166
  8  ω     44.00 127.00   0.50    0.90    --   96.67-145.00   0.00  166
  9  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00-180.00  108
 10  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00 -90.00  108
 11  ω     30.00 109.00   0.50    0.90    --   96.67-117.00 -90.00  158
 12  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00  30.00   54
 13  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00  30.00   78
 14  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00  90.00  108
 15  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00 150.00   54
 16  ω     30.00  57.00   0.50    0.90    --   96.67 -50.00 120.00   54
 17  ω     22.00 106.00   0.50    0.90    --   96.67 -96.00  90.00  168
 18  ω     27.00 127.00   0.50    0.90    --   96.67 -87.00 -30.00  200
 19  ω     83.00 164.00   0.50    0.90    --   96.67  33.00 -30.00  162
 20  ω    106.00 169.00   0.50    0.90    --   96.67 102.00-101.00  126
 21  ω    105.00 170.00   0.50    0.90    --   96.67  96.00-120.00  130
 22  ω     83.00 164.00   0.50    0.90    --   96.67  33.00-120.00  162
 23  ω     80.00 163.00   0.50    0.90    --   96.67  42.00   0.00  166
 24  ω     83.00 164.00   0.50    0.90    --   96.67  33.00 150.00  162
 25  ω     83.00 164.00   0.50    0.90    --   96.67  33.00  60.00  162
 26  ω     83.00 164.00   0.50    0.90    --   96.67  33.00 -60.00  162
 27  ω     83.00 164.00   0.50    0.90    --   96.67  33.00-150.00  162
 28  ω     73.00 165.00   0.50    0.90    --   96.67  68.00 -30.00  184
 29  ω     75.00 164.00   0.50    0.90    --   96.67  59.00 120.00  178
 30  ω     75.00 164.00   0.50    0.90    --   96.67  59.00  60.00  178
 31  ω     73.00 165.00   0.50    0.90    --   96.67  68.00 150.00  184
 32  ω     75.00 164.00   0.50    0.90    --   96.67  59.00  90.00  178
 33  ω     70.00 165.00   0.50    0.90    --   96.67  77.00   0.00  190
 34  ω     73.00 165.00   0.50    0.90    --   96.67  68.00-120.00  184
 35  ω     70.00 165.00   0.50    0.90    --   96.67  77.00-180.00  190
 36  ω     29.00  68.00   0.50    0.90    --   96.67 -59.00 -30.00   78
 37  ω     29.00  83.00   0.50    0.90    --   96.67 -68.00   0.00  108
 38  ω     30.00 109.00   0.50    0.90    --   96.67-117.00 120.00  158
 39  ω     25.00 107.00   0.50    0.90    --   96.67-102.00 156.00  164
 40  ω      7.00  77.00   0.50    0.20    --   40.33-102.00 156.00  140
 41  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00  90.00  122
 42  ω     17.00 108.00   0.50    0.20    --   40.33  64.00  90.00  182
 43  ω     10.00  43.00   0.50    0.20    --   40.33  88.00  -1.37   66
 44  ω      9.00  43.00   0.50    0.20    --   40.33  90.00  24.23   68
 45  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 -30.00  190
 46  ω     17.00 108.00   0.50    0.20    --   40.33  64.00-150.00  182
 47  ω      9.00  43.00   0.50    0.20    --   40.33  90.00-163.06   68
 48  ω     12.00  43.00   0.50    0.20    --   40.33  81.00 -81.25   62
 49  ω      9.00  43.00   0.50    0.20    --   40.33  90.00 -85.55   68
 50  ω      7.00  35.00   0.50    0.20    --   40.33  94.00  30.16   56
 51  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  90.00  190
 52  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 120.00  190
 53  ω     12.00  43.00   0.50    0.20    --   40.33  82.00 154.80   62
 54  ω     11.00  43.00   0.50    0.20    --   40.33  86.00 137.99   64
 55  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00 150.00  138
 56  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 150.00  118
 57  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00  90.00  122
 58  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 -60.00   64
 59  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 -90.00   64
 60  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00-150.00  122
 61  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -90.00  122
 62  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  30.00   64
 63  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  60.00   64
 64  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 120.00   64
 65  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00 150.00   64
 66  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00  90.00   64
 67  ω    -47.00 -15.00   0.50    0.90    --  -82.50  42.00   0.00   64
 68  ω    -63.00  27.00   0.50    0.20    --  -40.33  64.00  60.00  180
 69  ω    -77.00  15.00   0.50    0.20    --  -40.33 102.00-101.00  184
 70  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00-180.00  118
 71  ω     22.00 106.00   0.50    0.90    --   96.67 -96.00 -90.00  168
 72  ω    -81.00 -10.00   0.50    0.90    --  -82.50 102.00-101.00  142
 73  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -60.00  172
 74  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00 -90.00  182
 75  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00-180.00  182
 76  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00   0.00  182
 77  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00 150.00  182
 78  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00  60.00  182
 79  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 80  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-150.00  192
 81  ω   -150.00 -69.00   0.50    0.90    --  -82.50 -33.00 120.00  162
 82  ω   -154.00 -84.00   0.50    0.90    --  -82.50-102.00 156.00  140
 83  ω   -151.00 -55.00   0.50    0.90    --  -82.50 -79.00  80.32  192
 84  ω   -153.00 -68.00   0.50    0.90    --  -82.50 -25.00   0.00  170
 85  ω   -151.00 -99.00   0.50    0.90    --  -82.50 -80.00 -27.24  104
 86  ω   -152.00 -55.00   0.50    0.90    --  -82.50 -78.00 -12.29  194
 87  ω   -152.00 -56.00   0.50    0.90    --  -82.50 -75.00 162.11  192
 88  ω   -152.00 -55.00   0.50    0.90    --  -82.50 -78.00 123.91  194
 89  ω   -152.00 -56.00   0.50    0.90    --  -82.50 -75.00 -57.88  192
 90  ω   -151.00 -55.00   0.50    0.90    --  -82.50 -77.00  30.00  192
 91  ω   -151.00 -55.00   0.50    0.90    --  -82.50 -77.00-136.19  192
 92  ω   -151.00 -54.00   0.50    0.90    --  -82.50 -80.00-161.29  194
 93  ω   -151.00 -54.00   0.50    0.90    --  -82.50 -80.00 -97.53  194
 94  ω   -151.00 -55.00   0.50    0.90    --  -82.50 -77.00  60.00  192
 95  ω   -151.00 -55.00   0.50    0.90    --  -82.50 -79.00 -72.57  192
 96  ω    -80.00  -9.00   0.50    0.90    --  -82.50  96.00 120.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459337000
_diffrn_orient_matrix_UB_12      -0.0178478000
_diffrn_orient_matrix_UB_13      -0.0812033000
_diffrn_orient_matrix_UB_21      -0.1553529000
_diffrn_orient_matrix_UB_22      -0.0368595000
_diffrn_orient_matrix_UB_23      -0.0420979000
_diffrn_orient_matrix_UB_31      -0.0450932000
_diffrn_orient_matrix_UB_32      0.1085912000
_diffrn_orient_matrix_UB_33      -0.0275921000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -7
_reflns_number_gt                3571
_reflns_number_total             3702
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.8770
_refine_diff_density_min         -1.0095
_refine_diff_density_rms         0.1409
_refine_ls_d_res_high            0.8297
_refine_ls_d_res_low             10.2491
_refine_ls_goodness_of_fit_ref   1.0351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.0351
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+4.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1603
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C19(H19), C10(H10), C1(H1), C15(H15), C18(H18),
 C2(H2), C5(H5), C17(H17), C3(H3a), C4(H4), C16(H16)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Co1 Co 0.42000(6) 0.51328(4) 0.34389(3) 0.01709(19) Uani 1.000000 .
Cl2 Cl 0.38996(10) 0.57812(6) 0.21463(5) 0.0259(2) Uani 1.000000 .
Cl1 Cl 0.64957(9) 0.50108(6) 0.42685(5) 0.0222(2) Uani 1.000000 .
N2 N 0.2249(3) 0.4694(2) 0.36070(18) 0.0196(6) Uani 1.000000 .
N1 N 0.4120(3) 0.3511(2) 0.31383(18) 0.0202(6) Uani 1.000000 .
N3 N 0.3477(3) 0.6437(2) 0.4133(2) 0.0278(7) Uani 1.000000 .
H3 H 0.3736(3) 0.6212(2) 0.4666(2) 0.0333(8) Uiso 1.000000 R
C12 C 0.1361(4) 0.5349(3) 0.3836(2) 0.0219(7) Uani 1.000000 .
C8 C 0.1860(4) 0.3716(3) 0.3467(2) 0.0209(7) Uani 1.000000 .
C14 C 0.4176(4) 0.7408(3) 0.4206(2) 0.0219(7) Uani 1.000000 .
C6 C 0.5204(4) 0.2929(3) 0.2908(2) 0.0224(7) Uani 1.000000 .
C7 C 0.2954(4) 0.3092(3) 0.3231(2) 0.0224(7) Uani 1.000000 .
H7 H 0.2808(4) 0.2403(3) 0.3149(2) 0.0269(9) Uiso 1.000000 R
C9 C 0.0527(4) 0.3364(3) 0.3556(2) 0.0296(8) Uani 1.000000 .
H9 H 0.0266(4) 0.2691(3) 0.3459(2) 0.0355(10) Uiso 1.000000 R
C11 C -0.0001(4) 0.5048(3) 0.3931(2) 0.0253(8) Uani 1.000000 .
H11 H -0.0624(4) 0.5510(3) 0.4084(2) 0.0303(10) Uiso 1.000000 R
C19 C 0.5625(4) 0.7461(3) 0.4659(2) 0.0267(8) Uani 1.000000 .
H19 H 0.6098(4) 0.6881(3) 0.4902(2) 0.0321(9) Uiso 1.000000 R
C10 C -0.0406(4) 0.4045(3) 0.3793(2) 0.0278(8) Uani 1.000000 .
H10 H -0.1305(4) 0.3828(3) 0.3860(2) 0.0334(10) Uiso 1.000000 R
C13 C 0.1924(4) 0.6410(3) 0.3956(2) 0.0251(8) Uani 1.000000 .
H13a H 0.1609(4) 0.6719(3) 0.4409(2) 0.0301(9) Uiso 1.000000 R
H13b H 0.1517(4) 0.6797(3) 0.3457(2) 0.0301(9) Uiso 1.000000 R
C1 C 0.5951(4) 0.3353(3) 0.2373(2) 0.0300(8) Uani 1.000000 .
H1 H 0.5763(4) 0.4014(3) 0.2195(2) 0.0360(10) Uiso 1.000000 R
C15 C 0.3493(5) 0.8273(3) 0.3835(3) 0.0328(9) Uani 1.000000 .
H15 H 0.2523(5) 0.8248(3) 0.3533(3) 0.0393(11) Uiso 1.000000 R
C18 C 0.6367(4) 0.8365(3) 0.4752(2) 0.0298(8) Uani 1.000000 .
H18 H 0.7324(4) 0.8394(3) 0.5072(2) 0.0357(10) Uiso 1.000000 R
C2 C 0.6979(5) 0.2791(3) 0.2105(3) 0.0354(9) Uani 1.000000 .
H2 H 0.7465(5) 0.3074(3) 0.1740(3) 0.0425(11) Uiso 1.000000 R
C5 C 0.5536(5) 0.1941(3) 0.3199(2) 0.0321(9) Uani 1.000000 .
H5 H 0.5062(5) 0.1656(3) 0.3570(2) 0.0385(11) Uiso 1.000000 R
C17 C 0.5698(5) 0.9227(3) 0.4372(3) 0.0370(10) Uani 1.000000 .
H17 H 0.6206(5) 0.9832(3) 0.4423(3) 0.0444(12) Uiso 1.000000 R
C3 C 0.7285(4) 0.1813(3) 0.2376(3) 0.0357(10) Uani 1.000000 .
H3a H 0.7964(4) 0.1435(3) 0.2188(3) 0.0428(12) Uiso 1.000000 R
C4 C 0.6573(5) 0.1400(3) 0.2929(3) 0.0390(10) Uani 1.000000 .
H4 H 0.6797(5) 0.0747(3) 0.3121(3) 0.0469(12) Uiso 1.000000 R
C16 C 0.4250(6) 0.9175(3) 0.3913(3) 0.0443(11) Uani 1.000000 .
H16 H 0.3788(6) 0.9751(3) 0.3656(3) 0.0531(14) Uiso 1.000000 R


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 Cl2 2.2703(9) . ?
Co1 Cl1 2.2690(10) . ?
Co1 N2 2.022(3) . ?
Co1 N1 2.208(3) . ?
Co1 N3 2.280(3) . ?
N2 C12 1.330(5) . ?
N2 C8 1.354(5) . ?
N1 C6 1.411(5) . ?
N1 C7 1.280(5) . ?
N3 H3 0.9100 . ?
N3 C14 1.440(5) . ?
N3 C13 1.425(5) . ?
C12 C11 1.397(5) . ?
C12 C13 1.501(5) . ?
C8 C7 1.455(5) . ?
C8 C9 1.388(5) . ?
C14 C19 1.391(5) . ?
C14 C15 1.385(6) . ?
C6 C1 1.389(5) . ?
C6 C5 1.406(5) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.389(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(6) . ?
C10 H10 0.9300 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.386(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.393(7) . ?
C3 H3a 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?

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 Cl2 118.52(4) . . ?
N2 Co1 Cl2 109.87(9) . . ?
N2 Co1 Cl1 131.54(9) . . ?
N1 Co1 Cl2 99.52(8) . . ?
N1 Co1 Cl1 92.38(8) . . ?
N1 Co1 N2 76.73(11) . . ?
N3 Co1 Cl2 102.22(9) . . ?
N3 Co1 Cl1 96.24(9) . . ?
N3 Co1 N2 75.35(12) . . ?
N3 Co1 N1 149.08(12) . . ?
C12 N2 Co1 121.1(3) . . ?
C8 N2 Co1 118.1(2) . . ?
C8 N2 C12 120.8(3) . . ?
C6 N1 Co1 127.5(2) . . ?
C7 N1 Co1 112.2(2) . . ?
C7 N1 C6 120.2(3) . . ?
H3 N3 Co1 101.83(9) . . ?
C14 N3 Co1 122.1(2) . . ?
C14 N3 H3 101.8(2) . . ?
C13 N3 Co1 107.6(2) . . ?
C13 N3 H3 101.8(2) . . ?
C13 N3 C14 117.9(3) . . ?
C11 C12 N2 120.9(3) . . ?
C13 C12 N2 115.0(3) . . ?
C13 C12 C11 124.1(3) . . ?
C7 C8 N2 114.3(3) . . ?
C9 C8 N2 121.3(3) . . ?
C9 C8 C7 124.4(3) . . ?
C19 C14 N3 117.4(3) . . ?
C15 C14 N3 123.5(3) . . ?
C15 C14 C19 119.1(3) . . ?
C1 C6 N1 118.4(3) . . ?
C5 C6 N1 122.1(3) . . ?
C5 C6 C1 119.6(3) . . ?
C8 C7 N1 118.7(3) . . ?
H7 C7 N1 120.7(2) . . ?
H7 C7 C8 120.7(2) . . ?
H9 C9 C8 120.9(2) . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 H9 120.9(2) . . ?
H11 C11 C12 120.7(2) . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7(2) . . ?
H19 C19 C14 119.7(2) . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7(2) . . ?
C11 C10 C9 120.1(4) . . ?
H10 C10 C9 119.9(2) . . ?
H10 C10 C11 119.9(2) . . ?
C12 C13 N3 111.4(3) . . ?
H13a C13 N3 109.4(2) . . ?
H13a C13 C12 109.4(2) . . ?
H13b C13 N3 109.4(2) . . ?
H13b C13 C12 109.36(19) . . ?
H13b C13 H13a 108.0 . . ?
H1 C1 C6 120.0(2) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 H1 120.0(3) . . ?
H15 C15 C14 119.9(2) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9(3) . . ?
H18 C18 C19 119.7(2) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.7(2) . . ?
H2 C2 C1 119.8(3) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8(2) . . ?
H5 C5 C6 120.4(2) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4(3) . . ?
H17 C17 C18 120.5(2) . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5(2) . . ?
H3a C3 C2 120.2(2) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3a 120.2(2) . . ?
C3 C4 C5 121.1(4) . . ?
H4 C4 C5 119.5(3) . . ?
H4 C4 C3 119.5(2) . . ?
C17 C16 C15 120.6(4) . . ?
H16 C16 C15 119.7(3) . . ?
H16 C16 C17 119.7(2) . . ?

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
Co1 N2 C12 C11 178.4(3) . . . . ?
Co1 N2 C12 C13 -0.1(3) . . . . ?
Co1 N2 C8 C7 1.7(3) . . . . ?
Co1 N2 C8 C9 -178.9(3) . . . . ?
Co1 N1 C6 C1 -40.2(3) . . . . ?
Co1 N1 C6 C5 140.1(3) . . . . ?
Co1 N1 C7 C8 3.0(2) . . . . ?
Co1 N3 C14 C19 -65.5(3) . . . . ?
Co1 N3 C14 C15 113.0(3) . . . . ?
Co1 N3 C13 C12 32.7(2) . . . . ?
N2 C12 C11 C10 0.8(4) . . . . ?
N2 C12 C13 N3 -24.0(3) . . . . ?
N2 C8 C7 N1 -3.2(4) . . . . ?
N2 C8 C9 C10 -0.0(4) . . . . ?
N1 C6 C1 C2 -177.3(3) . . . . ?
N1 C6 C5 C4 177.8(4) . . . . ?
N1 C7 C8 C9 177.3(3) . . . . ?
N3 C14 C19 C18 179.7(3) . . . . ?
N3 C14 C15 C16 -178.1(4) . . . . ?
N3 C13 C12 C11 157.6(3) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C14 C19 C18 C17 -2.2(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C6 C5 C4 C3 -0.2(5) . . . . ?
C19 C18 C17 C16 1.7(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 144.8 44.7 '4 water'
2 0.500 0.500 0.000 144.8 44.7 '4 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 12.660
_oxdiff_exptl_absorpt_empirical_full_min 0.439
