# 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 2001493'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-06-15 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            'C8 H22 Co N15'
_chemical_formula_weight         387.33

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.159(4)
_cell_length_b                   7.816(3)
_cell_length_c                   24.420(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.059(7)
_cell_angle_gamma                90
_cell_volume                     1726.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    312
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      22.12

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11785
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         23.454
_diffrn_reflns_theta_full        23.454
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             2421
_reflns_number_gt                1647
_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)+(0.1554P)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         2421
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_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 0.82832(10) 0.14716(11) 0.66746(4) 0.0301(5) Uani 1 1 d . . . . .
N1 N 0.8782(7) 0.1514(7) 0.7479(3) 0.0344(15) Uani 1 1 d . . . . .
H1A H 0.837044 0.244808 0.759689 0.041 Uiso 1 1 calc R U . . .
H1B H 0.833753 0.062035 0.760799 0.041 Uiso 1 1 calc R U . . .
N10 N 0.6860(7) 0.3272(8) 0.6769(3) 0.0402(16) Uani 1 1 d . . . . .
N2 N 0.9780(6) -0.0430(8) 0.6638(2) 0.0338(14) Uani 1 1 d . . . . .
H2 H 0.933805 -0.144082 0.678409 0.041 Uiso 1 1 calc R U . . .
N7 N 0.7563(8) 0.1456(7) 0.5877(3) 0.0392(16) Uani 1 1 d . . . . .
N4 N 0.6834(7) -0.0333(7) 0.6769(2) 0.0361(15) Uani 1 1 d . . . . .
N13 N 0.9783(8) 0.3148(8) 0.6574(3) 0.0460(17) Uani 1 1 d . . . . .
N8 N 0.7859(7) 0.2509(9) 0.5550(3) 0.0423(16) Uani 1 1 d . . . . .
N11 N 0.6437(7) 0.4220(9) 0.6398(3) 0.0414(16) Uani 1 1 d . . . . .
C3 C 1.1215(9) -0.0219(11) 0.6999(3) 0.046(2) Uani 1 1 d . . . . .
H3A H 1.183813 -0.118623 0.694312 0.055 Uiso 1 1 calc R U . . .
H3B H 1.168893 0.080201 0.688476 0.055 Uiso 1 1 calc R U . . .
N3 N 0.7393(7) -0.3105(8) 0.4880(2) 0.0408(16) Uani 1 1 d . . . . .
H3 H 0.749967 -0.421494 0.506895 0.049 Uiso 1 1 calc R U . . .
C1 C 1.0336(8) 0.1489(9) 0.7750(3) 0.0390(18) Uani 1 1 d . . . . .
H1C H 1.037381 0.150287 0.814902 0.047 Uiso 1 1 calc R U . . .
H1D H 1.083012 0.250856 0.764623 0.047 Uiso 1 1 calc R U . . .
N5 N 0.5631(7) -0.0196(9) 0.6507(3) 0.0471(18) Uani 1 1 d . . . . .
C6 C 0.8567(9) -0.1991(11) 0.5161(3) 0.045(2) Uani 1 1 d . . . . .
H6A H 0.836805 -0.082093 0.503850 0.054 Uiso 1 1 calc R U . . .
H6B H 0.950320 -0.232912 0.505527 0.054 Uiso 1 1 calc R U . . .
N14 N 0.9832(7) 0.4495(9) 0.6807(3) 0.0456(16) Uani 1 1 d . . . . .
C5 C 0.8693(9) -0.2066(10) 0.5791(3) 0.0416(18) Uani 1 1 d . . . . .
H5A H 0.887064 -0.323608 0.591715 0.050 Uiso 1 1 calc R U . . .
H5B H 0.777566 -0.168222 0.590222 0.050 Uiso 1 1 calc R U . . .
N12 N 0.5991(9) 0.5207(10) 0.6058(3) 0.064(2) Uani 1 1 d . . . . .
N15 N 0.9921(10) 0.5813(11) 0.7033(4) 0.076(2) Uani 1 1 d . . . . .
C4 C 0.9970(9) -0.0920(11) 0.6056(3) 0.0448(19) Uani 1 1 d . . . . .
H4A H 1.089980 -0.152240 0.606445 0.054 Uiso 1 1 calc R U . . .
H4B H 1.000079 0.010476 0.583409 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7526(12) -0.3409(12) 0.4299(4) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.733427 -0.236478 0.409320 0.095 Uiso 1 1 calc R U . . .
H8B H 0.682319 -0.426299 0.414758 0.095 Uiso 1 1 calc R U . . .
H8C H 0.850780 -0.379868 0.427461 0.095 Uiso 1 1 calc R U . . .
N9 N 0.8195(9) 0.3475(9) 0.5212(3) 0.059(2) Uani 1 1 d . . . . .
C2 C 1.1141(9) -0.0082(10) 0.7587(4) 0.052(2) Uani 1 1 d . . . . .
H2A H 1.214110 -0.007166 0.779011 0.062 Uiso 1 1 calc R U . . .
H2B H 1.065260 -0.109273 0.770089 0.062 Uiso 1 1 calc R U . . .
C7 C 0.5874(10) -0.2423(13) 0.4935(4) 0.065(3) Uani 1 1 d . . . . .
H7A H 0.571282 -0.135635 0.473975 0.098 Uiso 1 1 calc R U . . .
H7B H 0.581044 -0.224864 0.531930 0.098 Uiso 1 1 calc R U . . .
H7C H 0.513496 -0.323326 0.477921 0.098 Uiso 1 1 calc R U . . .
N6 N 0.4486(10) -0.0166(13) 0.6265(4) 0.097(3) Uani 1 1 d . . . . .


_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 N13 1.942(7) . ?
Co1 N1 1.947(6) . ?
Co1 N10 1.956(6) . ?
Co1 N7 1.956(7) . ?
Co1 N4 1.975(6) . ?
Co1 N2 2.033(6) . ?
N1 C1 1.471(10) . ?
N10 N11 1.186(9) . ?
N2 C3 1.472(10) . ?
N2 C4 1.509(9) . ?
N7 N8 1.207(9) . ?
N4 N5 1.189(9) . ?
N13 N14 1.195(9) . ?
N8 N9 1.193(9) . ?
N11 N12 1.160(10) . ?
C3 C2 1.452(12) . ?
N3 C8 1.463(10) . ?
N3 C6 1.467(10) . ?
N3 C7 1.515(10) . ?
C1 C2 1.517(11) . ?
N5 N6 1.121(11) . ?
C6 C5 1.527(11) . ?
N14 N15 1.165(10) . ?
C5 C4 1.533(11) . ?

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
N13 Co1 N1 93.3(3) . . ?
N13 Co1 N10 91.5(3) . . ?
N1 Co1 N10 85.6(3) . . ?
N13 Co1 N7 90.7(3) . . ?
N1 Co1 N7 173.9(3) . . ?
N10 Co1 N7 89.7(3) . . ?
N13 Co1 N4 176.9(3) . . ?
N1 Co1 N4 87.1(2) . . ?
N10 Co1 N4 91.6(3) . . ?
N7 Co1 N4 89.1(3) . . ?
N13 Co1 N2 89.6(3) . . ?
N1 Co1 N2 90.2(2) . . ?
N10 Co1 N2 175.8(3) . . ?
N7 Co1 N2 94.3(2) . . ?
N4 Co1 N2 87.3(2) . . ?
C1 N1 Co1 120.6(4) . . ?
N11 N10 Co1 120.2(5) . . ?
C3 N2 C4 111.6(5) . . ?
C3 N2 Co1 115.9(5) . . ?
C4 N2 Co1 113.9(5) . . ?
N8 N7 Co1 125.4(5) . . ?
N5 N4 Co1 117.1(5) . . ?
N14 N13 Co1 120.6(5) . . ?
N9 N8 N7 176.1(7) . . ?
N12 N11 N10 176.1(8) . . ?
C2 C3 N2 115.1(6) . . ?
C8 N3 C6 112.5(6) . . ?
C8 N3 C7 111.1(7) . . ?
C6 N3 C7 111.5(7) . . ?
N1 C1 C2 111.7(6) . . ?
N6 N5 N4 176.0(9) . . ?
N3 C6 C5 112.4(6) . . ?
N15 N14 N13 178.1(9) . . ?
C6 C5 C4 109.5(6) . . ?
N2 C4 C5 110.6(6) . . ?
C3 C2 C1 114.8(7) . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2001494'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H19 Co N12'
_chemical_formula_weight         330.27

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.5905(4)
_cell_length_b                   15.1046(7)
_cell_length_c                   10.9917(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.511(2)
_cell_angle_gamma                90
_cell_volume                     1406.63(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    420
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      26.20

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   0.6947
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.233
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22163
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.312
_diffrn_reflns_theta_max         29.220
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3803
_reflns_number_gt                3101
_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-2013 (Sheldrick, 2013)'
_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)+(0.0335P)²+0.4262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Co Co 0.70960(2) 0.40398(2) 0.39091(2) 0.01777(7) Uani 1 1 d . . . . .
N1 N 0.66615(17) 0.39374(9) 0.55912(13) 0.0232(3) Uani 1 1 d . . . . .
H1C H 0.595(2) 0.3555(13) 0.5649(17) 0.030(5) Uiso 1 1 d . . . . .
H1D H 0.633(2) 0.4437(15) 0.5841(18) 0.036(5) Uiso 1 1 d . . . . .
N2 N 0.91934(15) 0.36136(8) 0.45649(12) 0.0201(3) Uani 1 1 d . . . . .
H2C H 0.975(2) 0.4057(12) 0.4752(16) 0.021(5) Uiso 1 1 d . . . . .
N3 N 0.77640(17) 0.39763(9) 0.22642(13) 0.0243(3) Uani 1 1 d . . . . .
H3C H 0.727(2) 0.3497(13) 0.2010(17) 0.027(5) Uiso 1 1 d . . . . .
N4 N 0.79452(16) 0.52407(8) 0.42769(12) 0.0233(3) Uani 1 1 d . . . . .
N5 N 0.71728(15) 0.58729(8) 0.38684(12) 0.0238(3) Uani 1 1 d . . . . .
N6 N 0.64965(19) 0.64996(10) 0.34913(16) 0.0381(4) Uani 1 1 d . . . . .
N7 N 0.49673(16) 0.45045(9) 0.33568(13) 0.0267(3) Uani 1 1 d . . . . .
N8 N 0.40313(15) 0.40995(9) 0.26308(13) 0.0238(3) Uani 1 1 d . . . . .
N9 N 0.30886(19) 0.37433(11) 0.19382(16) 0.0409(4) Uani 1 1 d . . . . .
N10 N 0.64142(16) 0.28190(9) 0.35367(13) 0.0262(3) Uani 1 1 d . . . . .
N11 N 0.53276(18) 0.25211(9) 0.39660(13) 0.0287(3) Uani 1 1 d . . . . .
N12 N 0.4289(2) 0.22141(12) 0.43523(17) 0.0532(5) Uani 1 1 d . . . . .
C1 C 0.8123(2) 0.36794(12) 0.64308(15) 0.0295(4) Uani 1 1 d . . . . .
H1A H 0.7856 0.3341 0.7139 0.035 Uiso 1 1 calc R U . . .
H1B H 0.8721 0.4214 0.6751 0.035 Uiso 1 1 calc R U . . .
C2 C 0.9109(2) 0.31145(10) 0.57086(15) 0.0263(3) Uani 1 1 d . . . . .
H2A H 1.0178 0.3021 0.6186 0.032 Uiso 1 1 calc R U . . .
H2B H 0.8605 0.2531 0.5514 0.032 Uiso 1 1 calc R U . . .
C3 C 0.98385(19) 0.31495(10) 0.35694(15) 0.0260(3) Uani 1 1 d . . . . .
H3A H 0.9324 0.2566 0.3396 0.031 Uiso 1 1 calc R U . . .
H3B H 1.0991 0.3059 0.3803 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9479(2) 0.37507(11) 0.24554(16) 0.0283(3) Uani 1 1 d . . . . .
H4A H 1.0120 0.4297 0.2593 0.034 Uiso 1 1 calc R U . . .
H4B H 0.9741 0.3448 0.1716 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7204(2) 0.46756(12) 0.12952(16) 0.0295(4) Uani 1 1 d . . . . .
H5 H 0.626(2) 0.5018(12) 0.1554(18) 0.032(5) Uiso 1 1 d . . . . .
C6 C 0.6640(3) 0.42247(14) 0.00714(18) 0.0413(5) Uani 1 1 d . . . . .
H6A H 0.6278 0.4673 -0.0557 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5766 0.3824 0.0154 0.050 Uiso 1 1 calc R U . . .
H6C H 0.7509 0.3886 -0.0175 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8392(3) 0.53924(13) 0.12156(18) 0.0400(4) Uani 1 1 d . . . . .
H7A H 0.8718 0.5656 0.2033 0.048 Uiso 1 1 calc R U . . .
H7B H 0.7919 0.5850 0.0638 0.048 Uiso 1 1 calc R U . . .
H7C H 0.9315 0.5140 0.0924 0.048 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
Co N2 1.9368(13) . ?
Co N1 1.9518(14) . ?
Co N10 1.9575(13) . ?
Co N7 1.9592(14) . ?
Co N4 1.9719(13) . ?
Co N3 1.9875(14) . ?
N1 C1 1.482(2) . ?
N1 H1C 0.85(2) . ?
N1 H1D 0.87(2) . ?
N2 C2 1.478(2) . ?
N2 C3 1.4819(19) . ?
N2 H2C 0.831(19) . ?
N3 C4 1.493(2) . ?
N3 C5 1.521(2) . ?
N3 H3C 0.862(19) . ?
N4 N5 1.2064(18) . ?
N5 N6 1.1514(19) . ?
N7 N8 1.2023(19) . ?
N8 N9 1.149(2) . ?
N10 N11 1.2008(19) . ?
N11 N12 1.148(2) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.500(3) . ?
C5 C6 1.514(3) . ?
C5 H5 1.04(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
N2 Co N1 86.15(6) . . ?
N2 Co N10 89.57(6) . . ?
N1 Co N10 91.49(6) . . ?
N2 Co N7 176.10(6) . . ?
N1 Co N7 90.41(6) . . ?
N10 Co N7 92.35(6) . . ?
N2 Co N4 86.54(6) . . ?
N1 Co N4 90.05(6) . . ?
N10 Co N4 175.71(6) . . ?
N7 Co N4 91.65(6) . . ?
N2 Co N3 86.09(6) . . ?
N1 Co N3 170.76(6) . . ?
N10 Co N3 83.43(6) . . ?
N7 Co N3 97.49(6) . . ?
N4 Co N3 94.49(6) . . ?
C1 N1 Co 109.62(10) . . ?
C1 N1 H1C 108.9(13) . . ?
Co N1 H1C 112.1(13) . . ?
C1 N1 H1D 108.8(14) . . ?
Co N1 H1D 110.9(13) . . ?
H1C N1 H1D 106.4(19) . . ?
C2 N2 C3 117.63(12) . . ?
C2 N2 Co 108.22(10) . . ?
C3 N2 Co 108.71(10) . . ?
C2 N2 H2C 108.0(12) . . ?
C3 N2 H2C 107.0(12) . . ?
Co N2 H2C 106.9(12) . . ?
C4 N3 C5 116.59(13) . . ?
C4 N3 Co 108.03(10) . . ?
C5 N3 Co 119.89(10) . . ?
C4 N3 H3C 106.1(13) . . ?
C5 N3 H3C 105.9(12) . . ?
Co N3 H3C 97.7(12) . . ?
N5 N4 Co 119.33(11) . . ?
N6 N5 N4 176.88(17) . . ?
N8 N7 Co 120.73(11) . . ?
N9 N8 N7 176.89(16) . . ?
N11 N10 Co 119.73(11) . . ?
N12 N11 N10 177.86(18) . . ?
N1 C1 C2 108.12(14) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 105.58(13) . . ?
N2 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
N2 C3 C4 105.20(12) . . ?
N2 C3 H3A 110.7 . . ?
C4 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N3 C4 C3 108.37(13) . . ?
N3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C7 C5 C6 113.21(16) . . ?
C7 C5 N3 113.75(15) . . ?
C6 C5 N3 109.12(14) . . ?
C7 C5 H5 103.0(11) . . ?
C6 C5 H5 108.5(11) . . ?
N3 C5 H5 108.9(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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 2001495'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-06-15 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            'C8 H21 Co N12'
_chemical_formula_weight         344.30

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'
N N 0.0061 0.0033 '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'

_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                   8.1748(18)
_cell_length_b                   9.1211(19)
_cell_length_c                   11.034(2)
_cell_angle_alpha                89.394(9)
_cell_angle_beta                 78.199(9)
_cell_angle_gamma                66.964(8)
_cell_volume                     738.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    417
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12414
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         25.854
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2800
_reflns_number_gt                2638
_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=exp[0.0308(sinθ/λ)²)]/[σ²(Fo²)+(0.0193P)²+0.6370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2800
_refine_ls_number_parameters     222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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
Co Co 0.52394(3) 0.71716(3) 0.74781(2) 0.01427(8) Uani 1 1 d . . . . .
N1 N 0.3578(2) 0.9416(2) 0.78639(17) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.3037(2) 0.6748(2) 0.78378(17) 0.0237(4) Uani 1 1 d . . . . .
N3 N 0.6663(2) 0.47023(18) 0.71433(14) 0.0165(3) Uani 1 1 d . . . . .
N4 N 0.4843(2) 0.7394(2) 0.57778(15) 0.0226(4) Uani 1 1 d . . . . .
N5 N 0.5736(2) 0.78598(19) 0.49836(15) 0.0211(4) Uani 1 1 d . . . . .
N6 N 0.6558(3) 0.8260(2) 0.41695(17) 0.0329(4) Uani 1 1 d . . . . .
N7 N 0.7416(2) 0.76047(19) 0.70390(15) 0.0218(4) Uani 1 1 d . . . . .
N8 N 0.7403(2) 0.8876(2) 0.73277(17) 0.0249(4) Uani 1 1 d . . . . .
N9 N 0.7494(3) 1.0061(2) 0.7580(2) 0.0486(6) Uani 1 1 d . . . . .
N10 N 0.5270(2) 0.70554(19) 0.92446(14) 0.0211(4) Uani 1 1 d . . . . .
N11 N 0.6155(2) 0.76000(19) 0.96923(14) 0.0213(4) Uani 1 1 d . . . . .
N12 N 0.6994(3) 0.8074(2) 1.01792(17) 0.0346(5) Uani 1 1 d . . . . .
C1 C 0.1658(3) 0.9576(3) 0.8190(3) 0.0385(6) Uani 1 1 d . . . . .
H1A H 0.093936 1.046759 0.883417 0.046 Uiso 1 1 calc R U . A 1
H1B H 0.112109 0.981891 0.744712 0.046 Uiso 1 1 calc R U . A 1
C2A C 0.1583(4) 0.8082(3) 0.8655(3) 0.0260(6) Uani 0.8 1 d . . P B 1
H2A1 H 0.176246 0.799459 0.951736 0.031 Uiso 0.8 1 calc R U P B 1
H2A2 H 0.038208 0.806299 0.864917 0.031 Uiso 0.8 1 calc R U P B 1
C3A C 0.3496(3) 0.5102(3) 0.8101(3) 0.0203(5) Uani 0.8 1 d . . P B 1
H3A1 H 0.248628 0.478647 0.803812 0.024 Uiso 0.8 1 calc R U P B 1
H3A2 H 0.371063 0.495148 0.895386 0.024 Uiso 0.8 1 calc R U P B 1
C4 C 0.5184(3) 0.4102(2) 0.7175(2) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.490547 0.413096 0.634148 0.031 Uiso 1 1 calc R U . B 1
H4B H 0.561213 0.297951 0.739700 0.031 Uiso 1 1 calc R U . B 1
C5 C 0.7917(3) 0.4274(3) 0.58818(19) 0.0288(5) Uani 1 1 d . . . . .
H5A H 0.881149 0.476313 0.585371 0.035 Uiso 1 1 calc R U . . .
H5B H 0.718886 0.476538 0.525864 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8961(3) 0.2497(3) 0.5494(2) 0.0310(5) Uani 1 1 d . . . . .
H6A H 0.979613 0.201125 0.604573 0.037 Uiso 1 1 calc R U . . .
H6B H 0.965888 0.235575 0.463697 0.037 Uiso 1 1 calc R U . . .
H6C H 0.810073 0.198175 0.554961 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7672(3) 0.3882(2) 0.81131(19) 0.0244(4) Uani 1 1 d . . . . .
H7A H 0.806889 0.271470 0.795457 0.029 Uiso 1 1 calc R U . . .
H7B H 0.681811 0.420322 0.893372 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9319(3) 0.4222(3) 0.8178(2) 0.0359(6) Uani 1 1 d . . . . .
H8A H 1.026783 0.374321 0.742561 0.043 Uiso 1 1 calc R U . . .
H8B H 0.978221 0.376468 0.890759 0.043 Uiso 1 1 calc R U . . .
H8C H 0.897538 0.538019 0.824160 0.043 Uiso 1 1 calc R U . . .
C3B C 0.3429(13) 0.5178(11) 0.7267(11) 0.019(2) Uani 0.2 1 d . . P B 2
H3B1 H 0.259508 0.473838 0.776112 0.023 Uiso 0.2 1 calc R U P B 2
H3B2 H 0.317162 0.530581 0.642520 0.023 Uiso 0.2 1 calc R U P B 2
C2B C 0.1432(14) 0.8088(13) 0.7965(13) 0.023(2) Uani 0.2 1 d . . P B 2
H2B1 H 0.051937 0.798554 0.866566 0.028 Uiso 0.2 1 calc R U P B 2
H2B2 H 0.095843 0.814571 0.720143 0.028 Uiso 0.2 1 calc R U P B 2
H1C H 0.370(3) 0.992(3) 0.726(2) 0.025(6) Uiso 1 1 d . . . . .
H1D H 0.379(3) 0.987(3) 0.845(2) 0.029(6) Uiso 1 1 d . . . . .
H2 H 0.273(4) 0.684(4) 0.712(3) 0.063(10) Uiso 1 1 d . . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N7 1.9365(17) . ?
Co N2 1.9487(17) . ?
Co N1 1.9552(17) . ?
Co N10 1.9556(16) . ?
Co N4 1.9634(17) . ?
Co N3 2.0866(16) . ?
N1 C1 1.485(3) . ?
N1 H1C 0.82(3) . ?
N1 H1D 0.86(2) . ?
N2 C2B 1.381(11) . ?
N2 C3A 1.440(3) . ?
N2 C3B 1.458(9) . ?
N2 C2A 1.469(3) . ?
N2 H2 0.87(3) . ?
N3 C7 1.499(2) . ?
N3 C5 1.502(2) . ?
N3 C4 1.504(2) . ?
N4 N5 1.206(2) . ?
N5 N6 1.154(2) . ?
N7 N8 1.201(2) . ?
N8 N9 1.153(3) . ?
N10 N11 1.203(2) . ?
N11 N12 1.155(2) . ?
C1 C2B 1.469(11) . ?
C1 C2A 1.470(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4 1.496(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4 C3B 1.369(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?

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
N7 Co N2 177.25(8) . . ?
N7 Co N1 94.82(7) . . ?
N2 Co N1 85.07(7) . . ?
N7 Co N10 94.49(7) . . ?
N2 Co N10 88.25(7) . . ?
N1 Co N10 87.64(7) . . ?
N7 Co N4 92.35(7) . . ?
N2 Co N4 84.91(8) . . ?
N1 Co N4 87.87(8) . . ?
N10 Co N4 172.11(7) . . ?
N7 Co N3 93.79(7) . . ?
N2 Co N3 86.33(7) . . ?
N1 Co N3 171.38(7) . . ?
N10 Co N3 91.50(6) . . ?
N4 Co N3 91.97(7) . . ?
C1 N1 Co 110.57(13) . . ?
C1 N1 H1C 108.1(16) . . ?
Co N1 H1C 109.6(16) . . ?
C1 N1 H1D 109.2(16) . . ?
Co N1 H1D 113.1(16) . . ?
H1C N1 H1D 106(2) . . ?
C2B N2 C3B 126.7(6) . . ?
C3A N2 C2A 122.8(2) . . ?
C2B N2 Co 114.8(5) . . ?
C3A N2 Co 109.46(14) . . ?
C3B N2 Co 109.3(4) . . ?
C2A N2 Co 108.81(15) . . ?
C3A N2 H2 106(2) . . ?
C2A N2 H2 105(2) . . ?
Co N2 H2 102(2) . . ?
C7 N3 C5 110.34(16) . . ?
C7 N3 C4 106.42(15) . . ?
C5 N3 C4 109.39(15) . . ?
C7 N3 Co 115.61(11) . . ?
C5 N3 Co 111.17(12) . . ?
C4 N3 Co 103.44(11) . . ?
N5 N4 Co 122.32(13) . . ?
N6 N5 N4 175.7(2) . . ?
N8 N7 Co 121.13(14) . . ?
N9 N8 N7 176.2(2) . . ?
N11 N10 Co 120.77(13) . . ?
N12 N11 N10 176.2(2) . . ?
C2B C1 N1 114.0(4) . . ?
C2A C1 N1 109.9(2) . . ?
C2A C1 H1A 109.7 . . ?
N1 C1 H1A 109.7 . . ?
C2A C1 H1B 109.7 . . ?
N1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2A C1 107.8(2) . . ?
N2 C2A H2A1 110.1 . . ?
C1 C2A H2A1 110.1 . . ?
N2 C2A H2A2 110.1 . . ?
C1 C2A H2A2 110.1 . . ?
H2A1 C2A H2A2 108.5 . . ?
N2 C3A C4 107.9(2) . . ?
N2 C3A H3A1 110.1 . . ?
C4 C3A H3A1 110.1 . . ?
N2 C3A H3A2 110.1 . . ?
C4 C3A H3A2 110.1 . . ?
H3A1 C3A H3A2 108.4 . . ?
C3B C4 N3 119.3(4) . . ?
C3A C4 N3 110.85(16) . . ?
C3A C4 H4A 109.5 . . ?
N3 C4 H4A 109.5 . . ?
C3A C4 H4B 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 116.37(17) . . ?
N3 C5 H5A 108.2 . . ?
C6 C5 H5A 108.2 . . ?
N3 C5 H5B 108.2 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 115.37(17) . . ?
N3 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C3B N2 114.2(7) . . ?
C4 C3B H3B1 108.7 . . ?
N2 C3B H3B1 108.7 . . ?
C4 C3B H3B2 108.7 . . ?
N2 C3B H3B2 108.7 . . ?
H3B1 C3B H3B2 107.6 . . ?
N2 C2B C1 112.8(7) . . ?
N2 C2B H2B1 109.0 . . ?
C1 C2B H2B1 109.0 . . ?
N2 C2B H2B2 109.0 . . ?
C1 C2B H2B2 109.0 . . ?
H2B1 C2B H2B2 107.8 . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051

