# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Co(py)2Br2
_database_code_depnum_ccdc_archive 'CCDC 1811487'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;

_audit_creation_date             2017-12-14T18:08:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Dibromo-bis(pyridine)-cobalt(II)
;
_chemical_formula_moiety         'C10 H10 Br2 Co N2'
_chemical_formula_sum            'C10 H10 Br2 Co N2'
_chemical_formula_weight         376.95
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6842(10)
_cell_length_b                   18.1757(18)
_cell_length_c                   8.5209(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.878(7)
_cell_angle_gamma                90
_cell_volume                     1320.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4671
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.43
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.021
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.857

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            6969
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             2987
_reflns_number_gt                1845
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0055P)²+2.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2987
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_restrained_S_all      1.25
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.094
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C6(H6), C7(H7), C3(H3), C4(H4), C8(H8), C5(H5), C1(H1),
 C2(H2)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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
Br2 Br 0.00606(10) 0.17104(5) 0.13247(11) 0.0649(3) Uani 1 1 d . . . . .
Br1 Br 0.35275(11) 0.01693(4) 0.19966(11) 0.0660(3) Uani 1 1 d . . . . .
Co1 Co 0.22983(12) 0.11886(5) 0.29785(13) 0.0475(3) Uani 1 1 d . . . . .
N2 N 0.1658(7) 0.0890(3) 0.5045(7) 0.0451(16) Uani 1 1 d . . . . .
N1 N 0.3911(7) 0.2005(3) 0.3453(7) 0.0467(16) Uani 1 1 d . . . . .
C10 C 0.2341(11) 0.0343(5) 0.5938(11) 0.073(3) Uani 1 1 d . . . . .
H10 H 0.3153 0.0093 0.5598 0.088 Uiso 1 1 calc R . . . .
C9 C 0.1925(12) 0.0126(5) 0.7322(11) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.2446 -0.0262 0.7908 0.105 Uiso 1 1 calc R . . . .
C6 C 0.0539(11) 0.1235(5) 0.5584(11) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.0044 0.1628 0.4996 0.09 Uiso 1 1 calc R . . . .
C7 C 0.0064(12) 0.1044(6) 0.6971(13) 0.088(3) Uani 1 1 d . . . . .
H7 H -0.0732 0.1307 0.731 0.105 Uiso 1 1 calc R . . . .
C3 C 0.6008(12) 0.3166(5) 0.3900(12) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.6713 0.3557 0.4059 0.103 Uiso 1 1 calc R . . . .
C4 C 0.4497(11) 0.3259(5) 0.4018(11) 0.074(3) Uani 1 1 d . . . . .
H4 H 0.4137 0.3722 0.4245 0.088 Uiso 1 1 calc R . . . .
C8 C 0.0747(12) 0.0478(6) 0.7842(12) 0.080(3) Uani 1 1 d . . . . .
H8 H 0.0421 0.0333 0.8773 0.096 Uiso 1 1 calc R . . . .
C5 C 0.3489(10) 0.2675(4) 0.3804(10) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.2455 0.2753 0.391 0.076 Uiso 1 1 calc R . . . .
C1 C 0.5392(11) 0.1917(5) 0.3326(12) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.5723 0.1451 0.3079 0.097 Uiso 1 1 calc R . . . .
C2 C 0.6468(11) 0.2479(6) 0.3541(13) 0.098(4) Uani 1 1 d . . . . .
H2 H 0.75 0.2392 0.3442 0.118 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Br2 Co1 2.3723(14) . ?
Br1 Co1 2.3682(12) . ?
Co1 N2 2.019(6) . ?
Co1 N1 2.028(6) . ?
N2 C10 1.322(9) . ?
N2 C6 1.311(9) . ?
N1 C5 1.322(8) . ?
N1 C1 1.321(9) . ?
C10 H10 0.93 . ?
C10 C9 1.355(11) . ?
C9 H9 0.93 . ?
C9 C8 1.351(11) . ?
C6 H6 0.93 . ?
C6 C7 1.368(11) . ?
C7 H7 0.93 . ?
C7 C8 1.339(12) . ?
C3 H3 0.93 . ?
C3 C4 1.345(11) . ?
C3 C2 1.364(11) . ?
C4 H4 0.93 . ?
C4 C5 1.366(10) . ?
C8 H8 0.93 . ?
C5 H5 0.93 . ?
C1 H1 0.93 . ?
C1 C2 1.373(11) . ?
C2 H2 0.93 . ?

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
Br1 Co1 Br2 118.44(5) . . ?
N2 Co1 Br2 107.24(19) . . ?
N2 Co1 Br1 108.32(17) . . ?
N2 Co1 N1 108.4(2) . . ?
N1 Co1 Br2 106.46(18) . . ?
N1 Co1 Br1 107.62(17) . . ?
C10 N2 Co1 122.5(5) . . ?
C6 N2 Co1 121.4(5) . . ?
C6 N2 C10 116.1(7) . . ?
C5 N1 Co1 120.6(5) . . ?
C1 N1 Co1 122.8(5) . . ?
C1 N1 C5 116.5(7) . . ?
N2 C10 H10 118.1 . . ?
N2 C10 C9 123.8(8) . . ?
C9 C10 H10 118.1 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.3(9) . . ?
C8 C9 H9 120.3 . . ?
N2 C6 H6 118.5 . . ?
N2 C6 C7 123.1(8) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 120 . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120 . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.5(9) . . ?
C2 C3 H3 121.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(8) . . ?
C5 C4 H4 119.9 . . ?
C9 C8 H8 121.1 . . ?
C7 C8 C9 117.8(9) . . ?
C7 C8 H8 121.1 . . ?
N1 C5 C4 123.3(7) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(8) . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?

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 C10 C9 -179.3(8) . . . . ?
Co1 N2 C6 C7 179.4(8) . . . . ?
Co1 N1 C5 C4 -175.0(7) . . . . ?
Co1 N1 C1 C2 175.5(8) . . . . ?
N2 C10 C9 C8 0.2(16) . . . . ?
N2 C6 C7 C8 -0.4(16) . . . . ?
N1 C1 C2 C3 -0.1(17) . . . . ?
C10 N2 C6 C7 -1.1(13) . . . . ?
C10 C9 C8 C7 -1.6(15) . . . . ?
C6 N2 C10 C9 1.2(14) . . . . ?
C6 C7 C8 C9 1.7(16) . . . . ?
C3 C4 C5 N1 -1.1(15) . . . . ?
C4 C3 C2 C1 -0.4(16) . . . . ?
C5 N1 C1 C2 0.1(14) . . . . ?
C1 N1 C5 C4 0.6(13) . . . . ?
C2 C3 C4 C5 1.0(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Co(4vpy)2Br2
_database_code_depnum_ccdc_archive 'CCDC 1811488'
_audit_update_record             
;
2017-12-15 deposited with the CCDC.
2018-08-03 downloaded from the CCDC.
;

_audit_creation_date             2017-12-11T18:54:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Dibromo-bis(4-vinylpyridine)-cobalt(II)
;
_chemical_formula_moiety         'C14 H14 Br2 Co N2'
_chemical_formula_sum            'C14 H14 Br2 Co N2'
_chemical_formula_weight         429.02
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.1275(7)
_cell_length_b                   12.1835(8)
_cell_length_c                   14.8264(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.764(7)
_cell_angle_gamma                90
_cell_volume                     1640.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7964
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.43
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.591

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12807
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.762
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             1870
_reflns_number_gt                1157
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+2.0509P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1870
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.075
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.04
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=1-FVAR(1)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C6A)=Sof(H6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2), C6B(H6B), C6A(H6A)
3.b X=CH2 refined with riding coordinates:
 C7B(H7BA,H7BB), C7A(H7AA,H7AB)
;

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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
Br1 Br 1.22141(6) 1.08908(4) 0.26191(4) 0.1098(2) Uani 1 1 d . . . . .
Co1 Co 1 0.98795(6) 0.25 0.0771(3) Uani 1 2 d S T P . .
N1 N 1.0018(3) 0.8841(2) 0.1431(2) 0.0723(8) Uani 1 1 d . . . . .
C1 C 0.9177(5) 0.7943(4) 0.1383(3) 0.0883(12) Uani 1 1 d . . . . .
H1 H 0.8586 0.7811 0.1847 0.106 Uiso 1 1 calc R . . . .
C5 C 1.0829(5) 0.9004(4) 0.0742(3) 0.0899(12) Uani 1 1 d . . . . .
H5 H 1.1433 0.962 0.0755 0.108 Uiso 1 1 calc R . . . .
C4 C 1.0812(5) 0.8308(5) 0.0019(3) 0.1002(14) Uani 1 1 d . . . . .
H4 H 1.1385 0.8466 -0.0449 0.12 Uiso 1 1 calc R . . . .
C2 C 0.9140(5) 0.7211(4) 0.0687(3) 0.0972(14) Uani 1 1 d . . . . .
H2 H 0.8551 0.6588 0.0696 0.117 Uiso 1 1 calc R . . . .
C3 C 0.9961(6) 0.7382(4) -0.0025(3) 0.0944(14) Uani 1 1 d . . . . .
C6B C 0.966(3) 0.6384(19) -0.0704(18) 0.096(7) Uani 0.50(4) 1 d . . . A 2
H6B H 0.9026 0.581 -0.0603 0.116 Uiso 0.50(4) 1 calc R . . A 2
C7B C 1.037(2) 0.6442(17) -0.141(2) 0.124(7) Uani 0.50(4) 1 d . . . A 2
H7BA H 1.0994 0.7033 -0.1481 0.149 Uiso 0.50(4) 1 calc R . . A 2
H7BB H 1.0265 0.5893 -0.1846 0.149 Uiso 0.50(4) 1 calc R . . A 2
C7A C 0.963(3) 0.581(3) -0.0961(19) 0.142(9) Uani 0.50(4) 1 d . . . A 1
H7AA H 0.9117 0.5507 -0.0511 0.17 Uiso 0.50(4) 1 calc R . . A 1
H7AB H 0.9744 0.542 -0.1486 0.17 Uiso 0.50(4) 1 calc R . . A 1
C6A C 1.017(2) 0.678(2) -0.0859(14) 0.085(7) Uani 0.50(4) 1 d . . . A 1
H6A H 1.0678 0.7098 -0.1305 0.102 Uiso 0.50(4) 1 calc R . . A 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Br1 Co1 2.3584(6) . ?
Co1 Br1 2.3584(6) 2_755 ?
Co1 N1 2.029(3) 2_755 ?
Co1 N1 2.029(3) . ?
N1 C1 1.334(5) . ?
N1 C5 1.335(4) . ?
C1 H1 0.93 . ?
C1 C2 1.362(5) . ?
C5 H5 0.93 . ?
C5 C4 1.366(6) . ?
C4 H4 0.93 . ?
C4 C3 1.368(6) . ?
C2 H2 0.93 . ?
C2 C3 1.371(6) . ?
C3 C6B 1.58(2) . ?
C3 C6A 1.46(2) . ?
C6B H6B 0.93 . ?
C6B C7B 1.29(5) . ?
C7B H7BA 0.93 . ?
C7B H7BB 0.93 . ?
C7A H7AA 0.93 . ?
C7A H7AB 0.93 . ?
C7A C6A 1.28(6) . ?
C6A H6A 0.93 . ?

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
Br1 Co1 Br1 117.01(4) . 2_755 ?
N1 Co1 Br1 109.97(9) . 2_755 ?
N1 Co1 Br1 108.07(9) . . ?
N1 Co1 Br1 109.97(9) 2_755 . ?
N1 Co1 Br1 108.07(9) 2_755 2_755 ?
N1 Co1 N1 102.84(17) . 2_755 ?
C1 N1 Co1 120.2(3) . . ?
C1 N1 C5 116.2(4) . . ?
C5 N1 Co1 123.6(3) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.0(4) . . ?
C4 C5 H5 118.5 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.1(4) . . ?
C4 C3 C6B 136.4(11) . . ?
C4 C3 C6A 109.4(10) . . ?
C2 C3 C6B 107.4(11) . . ?
C2 C3 C6A 134.5(10) . . ?
C3 C6B H6B 123.1 . . ?
C7B C6B C3 114(2) . . ?
C7B C6B H6B 123.1 . . ?
C6B C7B H7BA 120 . . ?
C6B C7B H7BB 120 . . ?
H7BA C7B H7BB 120 . . ?
H7AA C7A H7AB 120 . . ?
C6A C7A H7AA 120 . . ?
C6A C7A H7AB 120 . . ?
C3 C6A H6A 120.7 . . ?
C7A C6A C3 119(3) . . ?
C7A C6A H6A 120.7 . . ?

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 C1 C2 -179.8(3) . . . . ?
Co1 N1 C5 C4 -178.8(3) . . . . ?
N1 C1 C2 C3 -1.7(7) . . . . ?
N1 C5 C4 C3 -1.1(7) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C1 C2 C3 C6B -179.9(10) . . . . ?
C1 C2 C3 C6A -179.6(11) . . . . ?
C5 N1 C1 C2 1.0(6) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C5 C4 C3 C6B -178.5(13) . . . . ?
C5 C4 C3 C6A -179.2(9) . . . . ?
C4 C3 C6B C7B -1(2) . . . . ?
C4 C3 C6A C7A 170.2(17) . . . . ?
C2 C3 C6B C7B -179.9(14) . . . . ?
C2 C3 C6A C7A -9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties'
