# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_co
_database_code_depnum_ccdc_archive 'CCDC 2357116'
loop_
_audit_author_name
_audit_author_address
'Ramkumar V.'
;IIT Madras
India
;
_audit_update_record             
;
2024-05-22 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 Br Co N3 O5'
_chemical_formula_weight         528.28

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.5864(18)
_cell_length_b                   13.892(2)
_cell_length_c                   17.545(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.802(9)
_cell_angle_gamma                90
_cell_volume                     2295.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2246
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      20.6

_exptl_crystal_description       rectangular
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.523
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker AXS Kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17678
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         24.811
_diffrn_reflns_theta_full        24.811
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3952
_reflns_number_gt                2588
_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       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0934P)²+1.6499P] 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         3952
_refine_ls_number_parameters     284
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.051
_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
C1 C 1.1341(7) 0.6008(4) 0.0802(4) 0.0484(15) Uani 1 1 d . . . . .
H1 H 1.060479 0.597992 0.037375 0.058 Uiso 1 1 calc R U . . .
C2 C 1.2653(8) 0.6360(5) 0.0714(4) 0.0636(19) Uani 1 1 d . . . . .
H2 H 1.279992 0.656576 0.023057 0.076 Uiso 1 1 calc R U . . .
C3 C 1.3725(7) 0.6402(5) 0.1344(5) 0.0625(19) Uani 1 1 d . . . . .
H3 H 1.460000 0.665619 0.129191 0.075 Uiso 1 1 calc R U . . .
C4 C 1.3528(6) 0.6071(4) 0.2059(4) 0.0514(16) Uani 1 1 d . . . . .
H4 H 1.425548 0.608662 0.249218 0.062 Uiso 1 1 calc R U . . .
C5 C 1.2205(6) 0.5719(4) 0.2100(4) 0.0409(14) Uani 1 1 d . . . . .
C6 C 1.2617(7) 0.5230(4) 0.3530(4) 0.0526(16) Uani 1 1 d . . . . .
H6 H 1.356417 0.539122 0.370567 0.063 Uiso 1 1 calc R U . . .
C7 C 1.1738(7) 0.4851(5) 0.3943(4) 0.0558(17) Uani 1 1 d . . . . .
H7 H 1.195886 0.468574 0.446579 0.067 Uiso 1 1 calc R U . . .
C8 C 1.0488(6) 0.5012(4) 0.2737(3) 0.0376(13) Uani 1 1 d . . . . .
C9 C 0.9155(7) 0.4407(5) 0.3740(4) 0.0660(19) Uani 1 1 d . . . . .
H9A H 0.915506 0.467353 0.425044 0.079 Uiso 1 1 calc R U . . .
H9B H 0.831020 0.463424 0.339344 0.079 Uiso 1 1 calc R U . . .
C10 C 0.9120(10) 0.3384(7) 0.3780(7) 0.116(4) Uani 1 1 d . . . . .
H10A H 0.832065 0.318684 0.399893 0.174 Uiso 1 1 calc R U . . .
H10B H 0.997988 0.315603 0.409994 0.174 Uiso 1 1 calc R U . . .
H10C H 0.903715 0.312064 0.326746 0.174 Uiso 1 1 calc R U . . .
C11 C 0.5781(6) 0.3706(5) 0.2135(4) 0.0595(19) Uani 1 1 d . . . . .
H11A H 0.596880 0.365138 0.269054 0.089 Uiso 1 1 calc R U . . .
H11B H 0.536192 0.311901 0.191102 0.089 Uiso 1 1 calc R U . . .
H11C H 0.513919 0.423112 0.198155 0.089 Uiso 1 1 calc R U . . .
C12 C 0.7144(6) 0.3887(4) 0.1858(3) 0.0426(15) Uani 1 1 d . . . . .
C13 C 0.7800(7) 0.3164(4) 0.1522(4) 0.0536(17) Uani 1 1 d . . . . .
H13 H 0.731502 0.258400 0.142497 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9124(7) 0.3229(4) 0.1316(3) 0.0455(15) Uani 1 1 d . . . . .
C15 C 0.9751(8) 0.2373(4) 0.0982(4) 0.0616(19) Uani 1 1 d . . . . .
H15A H 1.043079 0.258571 0.068062 0.092 Uiso 1 1 calc R U . . .
H15B H 0.901028 0.201765 0.065687 0.092 Uiso 1 1 calc R U . . .
H15C H 1.021379 0.196628 0.139615 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7489(7) 0.7752(4) 0.2216(4) 0.0570(18) Uani 1 1 d . . . . .
H16A H 0.707630 0.748945 0.262938 0.086 Uiso 1 1 calc R U . . .
H16B H 0.680554 0.815431 0.189444 0.086 Uiso 1 1 calc R U . . .
H16C H 0.830953 0.812707 0.243099 0.086 Uiso 1 1 calc R U . . .
C17 C 0.7913(6) 0.6956(4) 0.1744(4) 0.0391(14) Uani 1 1 d . . . . .
C18 C 0.7295(6) 0.6860(4) 0.0972(4) 0.0438(15) Uani 1 1 d . . . . .
H18 H 0.665766 0.733612 0.075845 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7537(6) 0.6121(4) 0.0488(4) 0.0427(14) Uani 1 1 d . . . . .
C20 C 0.6795(9) 0.6134(5) -0.0350(4) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.745756 0.596311 -0.067557 0.108 Uiso 1 1 calc R U . . .
H20B H 0.642924 0.676765 -0.048426 0.108 Uiso 1 1 calc R U . . .
H20C H 0.602657 0.568017 -0.042421 0.108 Uiso 1 1 calc R U . . .
N1 N 1.1114(5) 0.5702(3) 0.1505(3) 0.0359(11) Uani 1 1 d . . . . .
N2 N 1.1838(5) 0.5340(3) 0.2772(3) 0.0383(11) Uani 1 1 d . . . . .
N3 N 1.0420(5) 0.4743(3) 0.3459(3) 0.0495(13) Uani 1 1 d . . . . .
O1 O 0.7633(4) 0.4740(3) 0.1996(2) 0.0432(10) Uani 1 1 d . . . . .
O2 O 0.9895(4) 0.3984(2) 0.1382(2) 0.0414(10) Uani 1 1 d . . . . .
O3 O 0.8338(4) 0.5400(3) 0.0685(2) 0.0414(9) Uani 1 1 d . . . . .
O4 O 0.8862(4) 0.6400(2) 0.2116(2) 0.0406(9) Uani 1 1 d . . . . .
Co1 Co 0.93307(7) 0.51872(5) 0.17353(4) 0.0341(3) Uani 1 1 d . . . . .
Br1 Br 0.62544(8) 0.61480(6) 0.40817(5) 0.0782(3) Uani 1 1 d . . . . .
O5 O 0.4251(6) 0.8745(3) 0.0492(4) 0.0722(14) Uani 1 1 d D U . . .
H5A H 0.460(6) 0.865(3) 0.008(2) 0.036(9) Uiso 1 1 d D U . . .
H5B H 0.442(6) 0.928(3) 0.076(3) 0.052(9) Uiso 1 1 d D 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
C1 N1 1.360(7) . ?
C1 C2 1.385(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.333(7) . ?
C5 N2 1.395(7) . ?
C6 C7 1.320(9) . ?
C6 N2 1.406(7) . ?
C6 H6 0.9300 . ?
C7 N3 1.392(8) . ?
C7 H7 0.9300 . ?
C8 N3 1.333(7) . ?
C8 N2 1.362(7) . ?
C8 Co1 1.910(6) . ?
C9 C10 1.422(11) . ?
C9 N3 1.467(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.498(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O1 1.281(6) . ?
C12 C13 1.375(8) . ?
C13 C14 1.387(9) . ?
C13 H13 0.9300 . ?
C14 O2 1.276(7) . ?
C14 C15 1.500(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.484(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O4 1.276(6) . ?
C17 C18 1.379(8) . ?
C18 C19 1.378(8) . ?
C18 H18 0.9300 . ?
C19 O3 1.270(6) . ?
C19 C20 1.510(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 Co1 1.964(4) . ?
O1 Co1 1.877(4) . ?
O2 Co1 1.896(3) . ?
O3 Co1 1.931(4) . ?
O4 Co1 1.896(3) . ?
O5 H5A 0.854(19) . ?
O5 H5B 0.880(19) . ?

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
N1 C1 C2 121.0(6) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 116.8(6) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 H4 121.6 . . ?
N1 C5 C4 124.2(6) . . ?
N1 C5 N2 111.8(5) . . ?
C4 C5 N2 124.0(6) . . ?
C7 C6 N2 106.4(5) . . ?
C7 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C6 C7 N3 107.9(6) . . ?
C6 C7 H7 126.0 . . ?
N3 C7 H7 126.0 . . ?
N3 C8 N2 105.4(5) . . ?
N3 C8 Co1 141.8(5) . . ?
N2 C8 Co1 112.5(4) . . ?
C10 C9 N3 111.3(6) . . ?
C10 C9 H9A 109.4 . . ?
N3 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N3 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C13 125.2(6) . . ?
O1 C12 C11 113.9(5) . . ?
C13 C12 C11 120.9(5) . . ?
C12 C13 C14 125.4(5) . . ?
C12 C13 H13 117.3 . . ?
C14 C13 H13 117.3 . . ?
O2 C14 C13 124.9(5) . . ?
O2 C14 C15 114.8(6) . . ?
C13 C14 C15 120.2(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 125.3(5) . . ?
O4 C17 C16 114.2(6) . . ?
C18 C17 C16 120.6(5) . . ?
C19 C18 C17 125.8(5) . . ?
C19 C18 H18 117.1 . . ?
C17 C18 H18 117.1 . . ?
O3 C19 C18 125.7(5) . . ?
O3 C19 C20 115.1(5) . . ?
C18 C19 C20 119.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 N1 C1 118.0(5) . . ?
C5 N1 Co1 115.5(4) . . ?
C1 N1 Co1 126.5(4) . . ?
C8 N2 C5 118.4(5) . . ?
C8 N2 C6 109.8(5) . . ?
C5 N2 C6 131.8(5) . . ?
C8 N3 C7 110.4(6) . . ?
C8 N3 C9 126.8(5) . . ?
C7 N3 C9 122.8(6) . . ?
C12 O1 Co1 124.3(4) . . ?
C14 O2 Co1 123.9(4) . . ?
C19 O3 Co1 123.0(4) . . ?
C17 O4 Co1 123.5(4) . . ?
O1 Co1 O4 86.25(16) . . ?
O1 Co1 O2 95.85(16) . . ?
O4 Co1 O2 177.10(16) . . ?
O1 Co1 C8 96.5(2) . . ?
O4 Co1 C8 85.66(19) . . ?
O2 Co1 C8 92.09(19) . . ?
O1 Co1 O3 89.35(17) . . ?
O4 Co1 O3 95.32(15) . . ?
O2 Co1 O3 86.73(16) . . ?
C8 Co1 O3 174.1(2) . . ?
O1 Co1 N1 177.14(18) . . ?
O4 Co1 N1 91.25(17) . . ?
O2 Co1 N1 86.60(17) . . ?
C8 Co1 N1 81.9(2) . . ?
O3 Co1 N1 92.28(18) . . ?
H5A O5 H5B 121(4) . . ?

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
N1 C1 C2 C3 -0.2(10) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C4 C5 N1 -1.8(9) . . . . ?
C3 C4 C5 N2 178.6(5) . . . . ?
N2 C6 C7 N3 -1.2(7) . . . . ?
O1 C12 C13 C14 3.5(10) . . . . ?
C11 C12 C13 C14 -173.4(6) . . . . ?
C12 C13 C14 O2 -2.9(10) . . . . ?
C12 C13 C14 C15 177.4(6) . . . . ?
O4 C17 C18 C19 4.0(9) . . . . ?
C16 C17 C18 C19 -175.8(6) . . . . ?
C17 C18 C19 O3 2.1(10) . . . . ?
C17 C18 C19 C20 -178.7(6) . . . . ?
C4 C5 N1 C1 3.5(8) . . . . ?
N2 C5 N1 C1 -176.9(4) . . . . ?
C4 C5 N1 Co1 -178.5(4) . . . . ?
N2 C5 N1 Co1 1.1(5) . . . . ?
C2 C1 N1 C5 -2.4(8) . . . . ?
C2 C1 N1 Co1 179.8(4) . . . . ?
N3 C8 N2 C5 -176.9(4) . . . . ?
Co1 C8 N2 C5 -1.7(6) . . . . ?
N3 C8 N2 C6 2.3(6) . . . . ?
Co1 C8 N2 C6 177.5(4) . . . . ?
N1 C5 N2 C8 0.4(6) . . . . ?
C4 C5 N2 C8 -180.0(5) . . . . ?
N1 C5 N2 C6 -178.6(5) . . . . ?
C4 C5 N2 C6 1.0(9) . . . . ?
C7 C6 N2 C8 -0.7(7) . . . . ?
C7 C6 N2 C5 178.4(6) . . . . ?
N2 C8 N3 C7 -3.1(6) . . . . ?
Co1 C8 N3 C7 -175.8(5) . . . . ?
N2 C8 N3 C9 175.0(6) . . . . ?
Co1 C8 N3 C9 2.2(10) . . . . ?
C6 C7 N3 C8 2.7(7) . . . . ?
C6 C7 N3 C9 -175.4(6) . . . . ?
C10 C9 N3 C8 98.9(8) . . . . ?
C10 C9 N3 C7 -83.3(9) . . . . ?
C13 C12 O1 Co1 2.0(8) . . . . ?
C11 C12 O1 Co1 179.1(4) . . . . ?
C13 C14 O2 Co1 -3.0(8) . . . . ?
C15 C14 O2 Co1 176.7(4) . . . . ?
C18 C19 O3 Co1 2.3(8) . . . . ?
C20 C19 O3 Co1 -176.9(4) . . . . ?
C18 C17 O4 Co1 -13.2(7) . . . . ?
C16 C17 O4 Co1 166.6(4) . . . . ?
C12 O1 Co1 O4 176.4(4) . . . . ?
C12 O1 Co1 O2 -5.6(4) . . . . ?
C12 O1 Co1 C8 -98.4(4) . . . . ?
C12 O1 Co1 O3 81.0(4) . . . . ?
C17 O4 Co1 O1 -75.6(4) . . . . ?
C17 O4 Co1 C8 -172.5(4) . . . . ?
C17 O4 Co1 O3 13.4(4) . . . . ?
C17 O4 Co1 N1 105.8(4) . . . . ?
C14 O2 Co1 O1 6.1(4) . . . . ?
C14 O2 Co1 C8 102.9(4) . . . . ?
C14 O2 Co1 O3 -82.9(4) . . . . ?
C14 O2 Co1 N1 -175.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 O3 0.93 2.47 2.970(7) 113.6 . yes
C4 H4 Br1 0.93 3.07 3.994(7) 170.3 1_655 yes
C6 H6 Br1 0.93 2.75 3.669(6) 170.4 1_655 yes
C7 H7 Br1 0.93 3.02 3.891(7) 156.1 3_766 yes
C9 H9B O1 0.97 2.42 3.167(8) 133.5 . yes
C20 H20B Br1 0.96 2.99 3.914(7) 161.9 4_575 yes
O5 H5A Br1 0.854(19) 2.59(3) 3.408(6) 160(4) 4_575 yes
O5 H5B Br1 0.880(19) 2.70(4) 3.475(5) 148(5) 2_655 yes

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098



