# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_mm_03_a
_database_code_depnum_ccdc_archive 'CCDC 2386353'
loop_
_audit_author_name
_audit_author_address
'MOUMITA MONDAL'
;NIT JAMSHEDPUR
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H31 Br2 Co N3'
_chemical_formula_sum            'C21 H31 Br2 Co N3'
_chemical_formula_weight         544.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Ni Co Br'
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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.6905(7)
_cell_length_b                   17.2660(10)
_cell_length_c                   24.5759(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4536.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4018
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1240
_cell_measurement_theta_min      2.8700
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.466
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.326
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  31.00   1.00   39.50    --   14.53 -57.00 -60.00   65
  2  ω    -16.00  10.00   1.00   39.50    --  -16.64 -77.00 120.00   26
  3  ω    -80.00  -6.00   1.00   39.50    --  -16.64 -57.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0178842000
_diffrn_orient_matrix_UB_12      -0.0394963000
_diffrn_orient_matrix_UB_13      0.0016039000
_diffrn_orient_matrix_UB_21      0.0638749000
_diffrn_orient_matrix_UB_22      0.0110804000
_diffrn_orient_matrix_UB_23      0.0000889000
_diffrn_orient_matrix_UB_31      -0.0011715000
_diffrn_orient_matrix_UB_32      0.0021874000
_diffrn_orient_matrix_UB_33      0.0288208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3747
_reflns_number_total             5454
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.2381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B),
 C21(H21A,H21B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.91353(3) 0.56645(2) 0.37200(2) 0.04028(12) Uani 1 1 d . . . . .
Br2 Br 0.56679(4) 0.63466(2) 0.45683(2) 0.05610(14) Uani 1 1 d . . . . .
Co1 Co 0.70781(4) 0.54487(2) 0.41299(2) 0.03137(13) Uani 1 1 d . . . . .
N3 N 0.7698(2) 0.48826(15) 0.48886(9) 0.0303(6) Uani 1 1 d . . . . .
N1 N 0.6552(3) 0.43389(14) 0.40287(10) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.6146(3) 0.54271(16) 0.33000(10) 0.0361(7) Uani 1 1 d . . . . .
C6 C 0.7514(3) 0.41493(19) 0.48961(12) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.5937(3) 0.4124(2) 0.35755(13) 0.0367(8) Uani 1 1 d . . . . .
C8 C 0.8258(3) 0.52692(18) 0.53663(12) 0.0332(8) Uani 1 1 d . . . . .
H8 H 0.889628 0.492507 0.551983 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6841(3) 0.38192(18) 0.44146(13) 0.0322(8) Uani 1 1 d . . . . .
C15 C 0.5720(3) 0.4757(2) 0.31716(13) 0.0388(8) Uani 1 1 d . . . . .
C7 C 0.7859(4) 0.3584(2) 0.53427(13) 0.0454(9) Uani 1 1 d . . . . .
H7A H 0.837138 0.384093 0.560778 0.068 Uiso 1 1 calc R U . . .
H7B H 0.831180 0.315683 0.518917 0.068 Uiso 1 1 calc R U . . .
H7C H 0.711090 0.339646 0.551424 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8883(3) 0.6022(2) 0.52054(13) 0.0401(9) Uani 1 1 d . . . . .
H13A H 0.826943 0.636059 0.503777 0.048 Uiso 1 1 calc R U . . .
H13B H 0.953019 0.591716 0.493900 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7260(4) 0.5411(2) 0.58003(13) 0.0434(9) Uani 1 1 d . . . . .
H9A H 0.659792 0.573116 0.565089 0.052 Uiso 1 1 calc R U . . .
H9B H 0.689702 0.492136 0.591187 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6065(3) 0.6078(2) 0.29036(14) 0.0452(9) Uani 1 1 d . . . . .
H16 H 0.525769 0.604862 0.271589 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6515(4) 0.3052(2) 0.43539(15) 0.0484(10) Uani 1 1 d . . . . .
H4 H 0.673542 0.269049 0.461770 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5565(4) 0.3363(2) 0.35098(16) 0.0509(10) Uani 1 1 d . . . . .
H2 H 0.511524 0.321750 0.320237 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7840(4) 0.5814(2) 0.62918(13) 0.0530(11) Uani 1 1 d . . . . .
H10A H 0.719231 0.591927 0.655824 0.064 Uiso 1 1 calc R U . . .
H10B H 0.844901 0.547212 0.645859 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9462(4) 0.6432(2) 0.56971(15) 0.0505(10) Uani 1 1 d . . . . .
H12A H 1.013386 0.611771 0.584432 0.061 Uiso 1 1 calc R U . . .
H12B H 0.981306 0.692444 0.558398 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8474(4) 0.6568(2) 0.61353(15) 0.0577(11) Uani 1 1 d . . . . .
H11A H 0.886472 0.679408 0.645409 0.069 Uiso 1 1 calc R U . . .
H11B H 0.785241 0.692999 0.600122 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5858(4) 0.2826(2) 0.38981(17) 0.0576(11) Uani 1 1 d . . . . .
H3 H 0.561712 0.231169 0.385495 0.069 Uiso 1 1 calc R U . . .
C21 C 0.6141(4) 0.6842(2) 0.32035(15) 0.0541(11) Uani 1 1 d . . . . .
H21A H 0.690313 0.685661 0.341757 0.065 Uiso 1 1 calc R U . . .
H21B H 0.543800 0.688590 0.345101 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7104(4) 0.6009(2) 0.24842(13) 0.0522(10) Uani 1 1 d . . . . .
H17A H 0.699905 0.553331 0.227950 0.063 Uiso 1 1 calc R U . . .
H17B H 0.790599 0.598605 0.266834 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5067(4) 0.4538(2) 0.26484(14) 0.0583(11) Uani 1 1 d . . . . .
H14A H 0.495775 0.499195 0.242749 0.087 Uiso 1 1 calc R U . . .
H14B H 0.426418 0.431814 0.273044 0.087 Uiso 1 1 calc R U . . .
H14C H 0.556357 0.416601 0.245477 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7092(4) 0.6697(3) 0.20946(16) 0.0715(14) Uani 1 1 d . . . . .
H18A H 0.779545 0.665559 0.184718 0.086 Uiso 1 1 calc R U . . .
H18B H 0.633061 0.668294 0.187996 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7164(4) 0.7460(3) 0.23947(18) 0.0717(13) Uani 1 1 d . . . . .
H19A H 0.796683 0.750052 0.257673 0.086 Uiso 1 1 calc R U . . .
H19B H 0.710191 0.788294 0.213599 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6129(4) 0.7529(2) 0.28084(18) 0.0718(14) Uani 1 1 d . . . . .
H20A H 0.532947 0.754824 0.262254 0.086 Uiso 1 1 calc R U . . .
H20B H 0.622913 0.800709 0.301096 0.086 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
Br1 Co1 2.4474(6) . ?
Br2 Co1 2.4160(6) . ?
Co1 N3 2.207(2) . ?
Co1 N1 2.013(3) . ?
Co1 N2 2.270(3) . ?
N3 C6 1.281(4) . ?
N3 C8 1.478(4) . ?
N1 C1 1.346(4) . ?
N1 C5 1.342(4) . ?
N2 C15 1.283(4) . ?
N2 C16 1.489(4) . ?
C6 C5 1.498(4) . ?
C6 C7 1.514(4) . ?
C1 C15 1.495(5) . ?
C1 C2 1.381(5) . ?
C8 H8 0.9800 . ?
C8 C13 1.514(5) . ?
C8 C9 1.529(4) . ?
C5 C4 1.378(4) . ?
C15 C14 1.511(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.531(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.526(5) . ?
C16 H16 0.9800 . ?
C16 C21 1.515(5) . ?
C16 C17 1.520(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.527(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.532(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
Br2 Co1 Br1 130.28(2) . . ?
N3 Co1 Br1 98.37(7) . . ?
N3 Co1 Br2 95.43(7) . . ?
N3 Co1 N2 152.06(10) . . ?
N1 Co1 Br1 110.20(8) . . ?
N1 Co1 Br2 119.45(8) . . ?
N1 Co1 N3 76.50(10) . . ?
N1 Co1 N2 75.56(10) . . ?
N2 Co1 Br1 91.56(7) . . ?
N2 Co1 Br2 97.90(7) . . ?
C6 N3 Co1 113.8(2) . . ?
C6 N3 C8 119.8(3) . . ?
C8 N3 Co1 126.37(19) . . ?
C1 N1 Co1 120.1(2) . . ?
C5 N1 Co1 119.0(2) . . ?
C5 N1 C1 120.8(3) . . ?
C15 N2 Co1 113.1(2) . . ?
C15 N2 C16 119.9(3) . . ?
C16 N2 Co1 126.9(2) . . ?
N3 C6 C5 116.0(3) . . ?
N3 C6 C7 127.6(3) . . ?
C5 C6 C7 116.4(3) . . ?
N1 C1 C15 115.0(3) . . ?
N1 C1 C2 120.0(3) . . ?
C2 C1 C15 125.0(3) . . ?
N3 C8 H8 108.3 . . ?
N3 C8 C13 111.1(2) . . ?
N3 C8 C9 110.1(3) . . ?
C13 C8 H8 108.3 . . ?
C13 C8 C9 110.6(3) . . ?
C9 C8 H8 108.3 . . ?
N1 C5 C6 114.5(3) . . ?
N1 C5 C4 120.6(3) . . ?
C4 C5 C6 125.0(3) . . ?
N2 C15 C1 116.2(3) . . ?
N2 C15 C14 126.8(3) . . ?
C1 C15 C14 117.0(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C13 H13A 109.3 . . ?
C8 C13 H13B 109.3 . . ?
C8 C13 C12 111.7(3) . . ?
H13A C13 H13B 107.9 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 110.0(3) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N2 C16 H16 108.7 . . ?
N2 C16 C21 109.6(3) . . ?
N2 C16 C17 110.0(3) . . ?
C21 C16 H16 108.7 . . ?
C21 C16 C17 111.0(3) . . ?
C17 C16 H16 108.7 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 111.9(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 C13 110.3(3) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C10 C11 C12 110.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C16 C21 H21A 109.3 . . ?
C16 C21 H21B 109.3 . . ?
C16 C21 C20 111.5(3) . . ?
H21A C21 H21B 108.0 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.0(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 111.8(3) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 C18 111.1(4) . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 C21 111.1(3) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?

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 C6 C5 -4.1(4) . . . . ?
Co1 N3 C6 C7 178.1(3) . . . . ?
Co1 N3 C8 C13 -24.9(4) . . . . ?
Co1 N3 C8 C9 98.0(3) . . . . ?
Co1 N1 C1 C15 1.1(4) . . . . ?
Co1 N1 C1 C2 -179.3(3) . . . . ?
Co1 N1 C5 C6 1.6(4) . . . . ?
Co1 N1 C5 C4 -178.8(3) . . . . ?
Co1 N2 C15 C1 -1.4(4) . . . . ?
Co1 N2 C15 C14 -179.1(3) . . . . ?
Co1 N2 C16 C21 -26.0(4) . . . . ?
Co1 N2 C16 C17 96.4(3) . . . . ?
N3 C6 C5 N1 1.9(4) . . . . ?
N3 C6 C5 C4 -177.6(3) . . . . ?
N3 C8 C13 C12 179.7(3) . . . . ?
N3 C8 C9 C10 -179.7(3) . . . . ?
N1 C1 C15 N2 0.3(5) . . . . ?
N1 C1 C15 C14 178.2(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
N1 C5 C4 C3 -1.7(6) . . . . ?
N2 C16 C21 C20 177.1(3) . . . . ?
N2 C16 C17 C18 -176.4(3) . . . . ?
C6 N3 C8 C13 156.3(3) . . . . ?
C6 N3 C8 C9 -80.9(4) . . . . ?
C6 C5 C4 C3 177.8(3) . . . . ?
C1 N1 C5 C6 -179.4(3) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C8 N3 C6 C5 174.9(3) . . . . ?
C8 N3 C6 C7 -2.9(5) . . . . ?
C8 C13 C12 C11 -56.1(4) . . . . ?
C8 C9 C10 C11 56.7(4) . . . . ?
C5 N1 C1 C15 -177.8(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C15 N2 C16 C21 158.1(3) . . . . ?
C15 N2 C16 C17 -79.5(4) . . . . ?
C15 C1 C2 C3 177.4(3) . . . . ?
C7 C6 C5 N1 179.9(3) . . . . ?
C7 C6 C5 C4 0.4(5) . . . . ?
C13 C8 C9 C10 -56.6(4) . . . . ?
C13 C12 C11 C10 55.1(4) . . . . ?
C9 C8 C13 C12 57.1(4) . . . . ?
C9 C10 C11 C12 -56.4(5) . . . . ?
C16 N2 C15 C1 175.0(3) . . . . ?
C16 N2 C15 C14 -2.6(5) . . . . ?
C16 C21 C20 C19 -55.7(5) . . . . ?
C16 C17 C18 C19 55.2(5) . . . . ?
C2 C1 C15 N2 -179.2(3) . . . . ?
C2 C1 C15 C14 -1.3(5) . . . . ?
C21 C16 C17 C18 -54.9(4) . . . . ?
C17 C16 C21 C20 55.3(4) . . . . ?
C17 C18 C19 C20 -55.6(5) . . . . ?
C18 C19 C20 C21 55.4(5) . . . . ?

_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 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.572
####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2386354'
loop_
_audit_author_name
_audit_author_address
'MOUMITA MONDAL'
;NIT JAMSHEDPUR
India
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H31 Br2 N3 Ni'
_chemical_formula_sum            'C21 H31 Br2 N3 Ni'
_chemical_formula_weight         544.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168 H248 Br24 N24 '
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'
Br Br -0.2901 2.4595 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.7374(6)
_cell_length_b                   17.0804(9)
_cell_length_c                   24.3869(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4472.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0460
_cell_measurement_theta_min      2.3810
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    4.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.202
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  57.00   1.00  175.00    --   13.76  57.00 150.00   52
  2  ω    -43.00   7.00   1.00  175.00    --   13.76 -57.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0584735000
_diffrn_orient_matrix_UB_12      -0.0190498000
_diffrn_orient_matrix_UB_13      -0.0023636000
_diffrn_orient_matrix_UB_21      -0.0306548000
_diffrn_orient_matrix_UB_22      0.0365800000
_diffrn_orient_matrix_UB_23      0.0026521000
_diffrn_orient_matrix_UB_31      0.0019767000
_diffrn_orient_matrix_UB_32      0.0049024000
_diffrn_orient_matrix_UB_33      -0.0288665000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3369
_reflns_number_total             4696
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+6.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1166
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C18(H18A,H18B), C20(H20A,H20B), C17(H17A,H17B), C19(H19A,
 H19B), C13(H13A,H13B), C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C12(H12A,
 H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.09146(5) 0.55601(3) 0.62934(2) 0.04753(16) Uani 1 1 d . . . . .
Ni1 Ni 0.29526(5) 0.54102(3) 0.58663(2) 0.03548(16) Uani 1 1 d . . . . .
Br2 Br 0.44605(6) 0.62292(4) 0.54257(2) 0.0658(2) Uani 1 1 d . . . . .
N2 N 0.3438(3) 0.4315(2) 0.59652(14) 0.0341(8) Uani 1 1 d . . . . .
N1 N 0.2280(3) 0.4884(2) 0.51222(14) 0.0343(8) Uani 1 1 d . . . . .
N3 N 0.3880(4) 0.5418(2) 0.66743(15) 0.0396(9) Uani 1 1 d . . . . .
C15 C 0.2450(4) 0.4142(3) 0.51086(17) 0.0360(10) Uani 1 1 d . . . . .
C5 C 0.4088(4) 0.4105(3) 0.64119(18) 0.0396(11) Uani 1 1 d . . . . .
C1 C 0.3120(4) 0.3799(2) 0.55816(18) 0.0369(10) Uani 1 1 d . . . . .
C14 C 0.2063(5) 0.3588(3) 0.4657(2) 0.0508(13) Uani 1 1 d . . . . .
H14A H 0.155715 0.386354 0.439575 0.076 Uiso 1 1 calc R U . . .
H14B H 0.159456 0.316285 0.481062 0.076 Uiso 1 1 calc R U . . .
H14C H 0.279106 0.338695 0.447735 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4311(4) 0.4761(3) 0.68087(19) 0.0434(11) Uani 1 1 d . . . . .
C16 C 0.1718(5) 0.5301(3) 0.46468(18) 0.0412(11) Uani 1 1 d . . . . .
H16 H 0.104297 0.497752 0.449913 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4468(5) 0.3337(3) 0.6481(2) 0.0549(14) Uani 1 1 d . . . . .
H4 H 0.493487 0.319231 0.678563 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2701(5) 0.5416(3) 0.41953(19) 0.0515(13) Uani 1 1 d . . . . .
H21A H 0.338930 0.572173 0.433816 0.062 Uiso 1 1 calc R U . . .
H21B H 0.302176 0.491041 0.408199 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3453(5) 0.3017(3) 0.5637(2) 0.0515(13) Uani 1 1 d . . . . .
H2 H 0.321860 0.265177 0.537414 0.062 Uiso 1 1 calc R U . . .
C18 C 0.0616(5) 0.6521(4) 0.4328(2) 0.0593(15) Uani 1 1 d . . . . .
H18A H -0.008933 0.622961 0.418696 0.071 Uiso 1 1 calc R U . . .
H18B H 0.031782 0.702849 0.444991 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2138(5) 0.5832(3) 0.37056(19) 0.0561(14) Uani 1 1 d . . . . .
H20A H 0.149928 0.550428 0.354301 0.067 Uiso 1 1 calc R U . . .
H20B H 0.277801 0.592112 0.343191 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1181(5) 0.6081(3) 0.4814(2) 0.0492(12) Uani 1 1 d . . . . .
H17A H 0.183329 0.639851 0.497713 0.059 Uiso 1 1 calc R U . . .
H17B H 0.054364 0.599859 0.509016 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4143(6) 0.2791(3) 0.6093(2) 0.0607(15) Uani 1 1 d . . . . .
H3 H 0.438499 0.227139 0.613421 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1557(6) 0.6632(3) 0.3881(2) 0.0654(16) Uani 1 1 d . . . . .
H19A H 0.221069 0.697940 0.400780 0.078 Uiso 1 1 calc R U . . .
H19B H 0.115932 0.687443 0.356655 0.078 Uiso 1 1 calc R U . . .
C7 C 0.4991(7) 0.4566(3) 0.7335(2) 0.0682(17) Uani 1 1 d . . . . .
H7A H 0.521332 0.504174 0.752068 0.102 Uiso 1 1 calc R U . . .
H7B H 0.573085 0.427422 0.725173 0.102 Uiso 1 1 calc R U . . .
H7C H 0.445895 0.425874 0.756717 0.102 Uiso 1 1 calc R U . . .
C8 C 0.3939(6) 0.6099(3) 0.7067(2) 0.0608(15) Uani 1 1 d . . . . .
H8 H 0.475648 0.609692 0.724500 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3789(7) 0.6873(3) 0.6756(3) 0.0715(17) Uani 1 1 d . . . . .
H13A H 0.301625 0.685969 0.655003 0.086 Uiso 1 1 calc R U . . .
H13B H 0.446685 0.692529 0.649507 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2827(7) 0.7489(4) 0.7572(3) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.200673 0.750658 0.740565 0.110 Uiso 1 1 calc R U . . .
H11B H 0.288644 0.792376 0.782658 0.110 Uiso 1 1 calc R U . . .
C10 C 0.2960(7) 0.6702(4) 0.7900(2) 0.083(2) Uani 1 1 d . . . . .
H10A H 0.373976 0.670210 0.810144 0.099 Uiso 1 1 calc R U . . .
H10B H 0.228466 0.665617 0.816230 0.099 Uiso 1 1 calc R U . . .
C9 C 0.2931(6) 0.6022(4) 0.7512(2) 0.0739(18) Uani 1 1 d . . . . .
H9A H 0.211801 0.599373 0.733939 0.089 Uiso 1 1 calc R U . . .
H9B H 0.306111 0.554059 0.771483 0.089 Uiso 1 1 calc R U . . .
C12 C 0.3782(7) 0.7590(4) 0.7136(3) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.459630 0.765429 0.730181 0.110 Uiso 1 1 calc R U . . .
H12B H 0.359871 0.805757 0.692451 0.110 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
Br1 Ni1 2.4371(8) . ?
Ni1 Br2 2.3943(8) . ?
Ni1 N2 1.958(4) . ?
Ni1 N1 2.150(3) . ?
Ni1 N3 2.208(4) . ?
N2 C5 1.342(6) . ?
N2 C1 1.330(5) . ?
N1 C15 1.282(6) . ?
N1 C16 1.488(6) . ?
N3 C6 1.258(6) . ?
N3 C8 1.507(6) . ?
C15 C1 1.480(6) . ?
C15 C14 1.509(6) . ?
C5 C6 1.499(7) . ?
C5 C4 1.384(7) . ?
C1 C2 1.388(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 C7 1.514(7) . ?
C16 H16 0.9800 . ?
C16 C21 1.538(7) . ?
C16 C17 1.508(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.374(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C20 1.515(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.530(7) . ?
C18 C19 1.498(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.562(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C3 H3 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C13 1.532(8) . ?
C8 C9 1.538(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.537(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.570(10) . ?
C11 C12 1.487(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.500(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
Br2 Ni1 Br1 137.53(3) . . ?
N2 Ni1 Br1 106.67(11) . . ?
N2 Ni1 Br2 115.71(11) . . ?
N2 Ni1 N1 78.12(14) . . ?
N2 Ni1 N3 77.04(14) . . ?
N1 Ni1 Br1 95.91(10) . . ?
N1 Ni1 Br2 95.31(10) . . ?
N1 Ni1 N3 155.16(14) . . ?
N3 Ni1 Br1 91.31(11) . . ?
N3 Ni1 Br2 95.27(10) . . ?
C5 N2 Ni1 119.6(3) . . ?
C1 N2 Ni1 118.6(3) . . ?
C1 N2 C5 121.9(4) . . ?
C15 N1 Ni1 112.8(3) . . ?
C15 N1 C16 120.7(4) . . ?
C16 N1 Ni1 126.4(3) . . ?
C6 N3 Ni1 113.1(3) . . ?
C6 N3 C8 120.5(4) . . ?
C8 N3 Ni1 126.2(3) . . ?
N1 C15 C1 116.1(4) . . ?
N1 C15 C14 126.8(4) . . ?
C1 C15 C14 117.0(4) . . ?
N2 C5 C6 114.0(4) . . ?
N2 C5 C4 120.3(4) . . ?
C4 C5 C6 125.7(4) . . ?
N2 C1 C15 114.3(4) . . ?
N2 C1 C2 120.1(4) . . ?
C2 C1 C15 125.6(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C6 C5 116.1(4) . . ?
N3 C6 C7 126.5(5) . . ?
C5 C6 C7 117.4(4) . . ?
N1 C16 H16 108.4 . . ?
N1 C16 C21 109.9(4) . . ?
N1 C16 C17 111.5(4) . . ?
C21 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C17 C16 C21 110.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C20 C21 C16 110.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C19 C18 C17 111.0(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 C19 110.7(4) . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C16 C17 C18 112.1(4) . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C18 C19 C20 111.0(5) . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 108.5 . . ?
N3 C8 C13 110.3(4) . . ?
N3 C8 C9 110.7(5) . . ?
C13 C8 H8 108.5 . . ?
C13 C8 C9 110.4(5) . . ?
C9 C8 H8 108.5 . . ?
C8 C13 H13A 109.0 . . ?
C8 C13 H13B 109.0 . . ?
C8 C13 C12 112.9(5) . . ?
H13A C13 H13B 107.8 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H11A C11 H11B 107.7 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C12 C11 C10 113.7(6) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9 C10 C11 109.8(5) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 C8 111.4(5) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 C13 110.0(6) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?

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
Ni1 N2 C5 C6 3.1(5) . . . . ?
Ni1 N2 C5 C4 -178.3(4) . . . . ?
Ni1 N2 C1 C15 1.7(5) . . . . ?
Ni1 N2 C1 C2 179.7(4) . . . . ?
Ni1 N1 C15 C1 -3.1(5) . . . . ?
Ni1 N1 C15 C14 178.3(4) . . . . ?
Ni1 N1 C16 C21 99.0(4) . . . . ?
Ni1 N1 C16 C17 -23.4(5) . . . . ?
Ni1 N3 C6 C5 -1.6(5) . . . . ?
Ni1 N3 C6 C7 -179.6(5) . . . . ?
Ni1 N3 C8 C13 -24.6(6) . . . . ?
Ni1 N3 C8 C9 97.9(5) . . . . ?
N2 C5 C6 N3 -0.7(6) . . . . ?
N2 C5 C6 C7 177.5(5) . . . . ?
N2 C5 C4 C3 -1.5(8) . . . . ?
N2 C1 C2 C3 -1.4(8) . . . . ?
N1 C15 C1 N2 1.2(6) . . . . ?
N1 C15 C1 C2 -176.8(5) . . . . ?
N1 C16 C21 C20 179.4(4) . . . . ?
N1 C16 C17 C18 179.2(4) . . . . ?
N3 C8 C13 C12 177.4(5) . . . . ?
N3 C8 C9 C10 -179.0(5) . . . . ?
C15 N1 C16 C21 -78.3(5) . . . . ?
C15 N1 C16 C17 159.3(4) . . . . ?
C15 C1 C2 C3 176.5(5) . . . . ?
C5 N2 C1 C15 -177.7(4) . . . . ?
C5 N2 C1 C2 0.4(7) . . . . ?
C5 C4 C3 C2 0.5(9) . . . . ?
C1 N2 C5 C6 -177.6(4) . . . . ?
C1 N2 C5 C4 1.1(7) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C14 C15 C1 N2 179.9(4) . . . . ?
C14 C15 C1 C2 1.9(7) . . . . ?
C6 N3 C8 C13 160.4(5) . . . . ?
C6 N3 C8 C9 -77.1(6) . . . . ?
C6 C5 C4 C3 176.9(5) . . . . ?
C16 N1 C15 C1 174.6(4) . . . . ?
C16 N1 C15 C14 -4.0(7) . . . . ?
C16 C21 C20 C19 56.6(6) . . . . ?
C4 C5 C6 N3 -179.2(5) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C21 C16 C17 C18 57.0(6) . . . . ?
C21 C20 C19 C18 -55.8(7) . . . . ?
C17 C16 C21 C20 -57.4(6) . . . . ?
C17 C18 C19 C20 54.6(7) . . . . ?
C19 C18 C17 C16 -56.5(6) . . . . ?
C8 N3 C6 C5 173.9(4) . . . . ?
C8 N3 C6 C7 -4.0(8) . . . . ?
C8 C13 C12 C11 -53.4(8) . . . . ?
C13 C8 C9 C10 -56.5(7) . . . . ?
C11 C10 C9 C8 55.8(7) . . . . ?
C10 C11 C12 C13 53.5(8) . . . . ?
C9 C8 C13 C12 54.8(7) . . . . ?
C12 C11 C10 C9 -55.9(8) . . . . ?

_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 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.736
