# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_Cat1
_database_code_depnum_ccdc_archive 'CCDC 2400610'
loop_
_audit_author_name
_audit_author_address
'Tanmoy Kumar Ghosh'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 Br N7 Ni O2, Br, H2 O'
_chemical_formula_sum            'C22 H31 Br2 N7 Ni O3'
_chemical_formula_weight         660.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.3924(4)
_cell_length_b                   9.4602(2)
_cell_length_c                   18.6459(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.8760(10)
_cell_angle_gamma                90
_cell_volume                     2713.67(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.696
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4989
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0489 after correction.
The Ratio of minimum to maximum transmission is 0.6690.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5946
_reflns_number_total             6775
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.054
_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)+(0.0202P)²+2.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Ternary CH refined with riding coordinates:
 N1(H1)
2.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C4(H4), C5(H5A), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
  C15(H15), C17(H17), C20(H20)
2.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.06559(2) 0.53159(2) 0.30544(2) 0.01787(5) Uani 1 1 d . . . . .
Ni1 Ni 0.22543(2) 0.49315(2) 0.32353(2) 0.01162(5) Uani 1 1 d . . . . .
O1 O 0.26385(9) 0.69657(13) 0.28891(7) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.22004(9) 0.28190(13) 0.35942(7) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.36121(10) 0.46630(16) 0.33833(8) 0.0141(3) Uani 1 1 d . . . . .
H1 H 0.370686 0.370881 0.357495 0.017 Uiso 1 1 calc R U . . .
N2 N 0.25507(10) 0.41880(16) 0.22364(8) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.35890(11) 0.35617(17) 0.15007(9) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.410105 0.344223 0.133965 0.022 Uiso 1 1 calc R U . . .
N4 N 0.24315(10) 0.57154(16) 0.42681(8) 0.0141(3) Uani 1 1 d . . . . .
N5 N 0.33600(11) 0.67934(17) 0.50257(9) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.384634 0.707967 0.521381 0.021 Uiso 1 1 calc R U . . .
N6 N 0.24454(11) 0.91101(17) 0.23707(9) 0.0183(3) Uani 1 1 d . . . . .
N7 N 0.15981(11) 0.06945(17) 0.38487(9) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.40351(12) 0.4724(2) 0.26836(10) 0.0183(4) Uani 1 1 d . . . . .
H1A H 0.456035 0.415645 0.269648 0.022 Uiso 1 1 calc R U . . .
H1B H 0.418837 0.569054 0.256948 0.022 Uiso 1 1 calc R U . . .
C2 C 0.33939(12) 0.41546(19) 0.21333(10) 0.0158(4) Uani 1 1 d . . . . .
C3 C 0.28128(13) 0.3181(2) 0.11594(10) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.26223(14) 0.2491(2) 0.05146(11) 0.0215(4) Uani 1 1 d . . . . .
H4 H 0.305701 0.222364 0.020733 0.026 Uiso 1 1 calc R U . . .
C5 C 0.17558(14) 0.2221(2) 0.03528(11) 0.0220(4) Uani 1 1 d . . . . .
H5A H 0.160340 0.176045 -0.007363 0.026 Uiso 1 1 calc R U . . .
C6 C 0.11019(14) 0.2624(2) 0.08152(11) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.052583 0.242471 0.068729 0.025 Uiso 1 1 calc R U . . .
C7 C 0.12885(13) 0.3311(2) 0.14578(10) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.085155 0.357875 0.176267 0.021 Uiso 1 1 calc R U . . .
C8 C 0.21589(12) 0.35804(19) 0.16257(10) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.39661(12) 0.5658(2) 0.39229(11) 0.0180(4) Uani 1 1 d . . . . .
H9A H 0.417607 0.650340 0.369062 0.022 Uiso 1 1 calc R U . . .
H9B H 0.444745 0.522745 0.419116 0.022 Uiso 1 1 calc R U . . .
C10 C 0.32528(12) 0.60273(19) 0.44167(10) 0.0162(4) Uani 1 1 d . . . . .
C11 C 0.25438(13) 0.70321(19) 0.52904(10) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.22669(14) 0.7820(2) 0.58727(11) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.265685 0.829885 0.617702 0.026 Uiso 1 1 calc R U . . .
C13 C 0.13832(15) 0.7850(2) 0.59721(11) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.117030 0.837561 0.634957 0.029 Uiso 1 1 calc R U . . .
C14 C 0.07980(14) 0.7112(2) 0.55202(11) 0.0237(4) Uani 1 1 d . . . . .
H14 H 0.020877 0.713252 0.561510 0.028 Uiso 1 1 calc R U . . .
C15 C 0.10760(13) 0.6348(2) 0.49326(10) 0.0187(4) Uani 1 1 d . . . . .
H15 H 0.068454 0.586551 0.463136 0.022 Uiso 1 1 calc R U . . .
C16 C 0.19633(12) 0.63364(18) 0.48143(10) 0.0145(4) Uani 1 1 d . . . . .
C17 C 0.21603(12) 0.78899(19) 0.26133(10) 0.0152(4) Uani 1 1 d . . . . .
H17 H 0.156649 0.771101 0.257562 0.018 Uiso 1 1 calc R U . . .
C18 C 0.33656(15) 0.9438(3) 0.23805(14) 0.0337(5) Uani 1 1 d . . . . .
H18A H 0.366671 0.884300 0.272375 0.050 Uiso 1 1 calc R U . . .
H18B H 0.345069 1.041050 0.251144 0.050 Uiso 1 1 calc R U . . .
H18C H 0.358880 0.927662 0.191273 0.050 Uiso 1 1 calc R U . . .
C19 C 0.18540(15) 1.0109(2) 0.20126(12) 0.0264(5) Uani 1 1 d . . . . .
H19A H 0.198853 1.017453 0.151457 0.040 Uiso 1 1 calc R U . . .
H19B H 0.191802 1.102220 0.223276 0.040 Uiso 1 1 calc R U . . .
H19C H 0.126618 0.978831 0.205475 0.040 Uiso 1 1 calc R U . . .
C20 C 0.15689(13) 0.2008(2) 0.35952(10) 0.0174(4) Uani 1 1 d . . . . .
H20 H 0.104038 0.233814 0.340637 0.021 Uiso 1 1 calc R U . . .
C21 C 0.23916(16) 0.0095(2) 0.41632(12) 0.0254(5) Uani 1 1 d . . . . .
H21A H 0.286963 0.071888 0.408004 0.038 Uiso 1 1 calc R U . . .
H21B H 0.250031 -0.080649 0.394722 0.038 Uiso 1 1 calc R U . . .
H21C H 0.232909 -0.002437 0.467023 0.038 Uiso 1 1 calc R U . . .
C22 C 0.08096(16) -0.0152(2) 0.38889(15) 0.0353(6) Uani 1 1 d . . . . .
H22A H 0.065268 -0.024085 0.438090 0.053 Uiso 1 1 calc R U . . .
H22B H 0.091080 -0.107307 0.369272 0.053 Uiso 1 1 calc R U . . .
H22C H 0.034624 0.030174 0.361951 0.053 Uiso 1 1 calc R U . . .
Br2 Br 0.48919(2) 0.20549(2) 0.40304(2) 0.03313(7) Uani 1 1 d . . . . .
O3 O 0.48425(11) 0.86506(17) 0.42083(9) 0.0318(4) Uani 1 1 d G . . . .
H3A H 0.474572 0.953465 0.419111 0.048 Uiso 1 1 d G U . . .
H3B H 0.498862 0.849270 0.464463 0.048 Uiso 1 1 d G 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 2.4989(3) . ?
Ni1 O1 2.1201(13) . ?
Ni1 O2 2.1100(13) . ?
Ni1 N1 2.1145(15) . ?
Ni1 N2 2.0560(16) . ?
Ni1 N4 2.0733(16) . ?
O1 C17 1.243(2) . ?
O2 C20 1.239(2) . ?
N1 H1 0.9800 . ?
N1 C1 1.478(2) . ?
N1 C9 1.469(2) . ?
N2 C2 1.319(2) . ?
N2 C8 1.395(2) . ?
N3 H3 0.8600 . ?
N3 C2 1.349(2) . ?
N3 C3 1.383(3) . ?
N4 C10 1.319(2) . ?
N4 C16 1.396(2) . ?
N5 H5 0.8600 . ?
N5 C10 1.353(2) . ?
N5 C11 1.383(3) . ?
N6 C17 1.320(2) . ?
N6 C18 1.449(3) . ?
N6 C19 1.459(3) . ?
N7 C20 1.329(2) . ?
N7 C21 1.453(3) . ?
N7 C22 1.458(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.500(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.403(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.399(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.497(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.403(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(3) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8501 . ?

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
O1 Ni1 Br1 96.32(4) . . ?
O2 Ni1 Br1 97.58(4) . . ?
O2 Ni1 O1 166.05(5) . . ?
O2 Ni1 N1 83.90(6) . . ?
N1 Ni1 Br1 178.50(4) . . ?
N1 Ni1 O1 82.21(6) . . ?
N2 Ni1 Br1 100.03(4) . . ?
N2 Ni1 O1 87.84(6) . . ?
N2 Ni1 O2 88.60(6) . . ?
N2 Ni1 N1 80.18(6) . . ?
N2 Ni1 N4 159.62(6) . . ?
N4 Ni1 Br1 99.92(4) . . ?
N4 Ni1 O1 85.91(6) . . ?
N4 Ni1 O2 92.84(6) . . ?
N4 Ni1 N1 79.76(6) . . ?
C17 O1 Ni1 126.66(12) . . ?
C20 O2 Ni1 128.78(13) . . ?
Ni1 N1 H1 107.0 . . ?
C1 N1 Ni1 110.01(11) . . ?
C1 N1 H1 107.0 . . ?
C9 N1 Ni1 110.81(11) . . ?
C9 N1 H1 107.0 . . ?
C9 N1 C1 114.54(15) . . ?
C2 N2 Ni1 112.89(12) . . ?
C2 N2 C8 105.80(15) . . ?
C8 N2 Ni1 141.04(13) . . ?
C2 N3 H3 126.4 . . ?
C2 N3 C3 107.27(16) . . ?
C3 N3 H3 126.4 . . ?
C10 N4 Ni1 111.79(12) . . ?
C10 N4 C16 105.47(15) . . ?
C16 N4 Ni1 140.58(13) . . ?
C10 N5 H5 126.3 . . ?
C10 N5 C11 107.44(16) . . ?
C11 N5 H5 126.3 . . ?
C17 N6 C18 121.22(17) . . ?
C17 N6 C19 120.92(17) . . ?
C18 N6 C19 117.52(17) . . ?
C20 N7 C21 121.78(17) . . ?
C20 N7 C22 120.86(19) . . ?
C21 N7 C22 117.07(18) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
N1 C1 C2 106.91(15) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
N2 C2 N3 112.70(17) . . ?
N2 C2 C1 121.35(17) . . ?
N3 C2 C1 125.94(17) . . ?
N3 C3 C4 132.41(19) . . ?
N3 C3 C8 105.75(16) . . ?
C4 C3 C8 121.77(19) . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.75(19) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.59(19) . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.86(19) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 121.6 . . ?
C6 C7 C8 116.89(18) . . ?
C8 C7 H7 121.6 . . ?
N2 C8 C3 108.48(16) . . ?
C7 C8 N2 130.36(17) . . ?
C7 C8 C3 121.12(18) . . ?
N1 C9 H9A 110.1 . . ?
N1 C9 H9B 110.1 . . ?
N1 C9 C10 107.92(15) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
N4 C10 N5 112.70(17) . . ?
N4 C10 C9 122.40(17) . . ?
N5 C10 C9 124.72(17) . . ?
N5 C11 C12 131.99(18) . . ?
N5 C11 C16 105.36(16) . . ?
C12 C11 C16 122.60(18) . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.32(19) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.80(19) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.25(19) . . ?
C16 C15 H15 121.4 . . ?
N4 C16 C11 109.00(16) . . ?
C15 C16 N4 130.70(17) . . ?
C15 C16 C11 120.30(17) . . ?
O1 C17 N6 123.90(18) . . ?
O1 C17 H17 118.1 . . ?
N6 C17 H17 118.1 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19A 109.5 . . ?
N6 C19 H19B 109.5 . . ?
N6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 N7 124.21(19) . . ?
O2 C20 H20 117.9 . . ?
N7 C20 H20 117.9 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 H22A 109.5 . . ?
N7 C22 H22B 109.5 . . ?
N7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C17 N6 -176.01(13) . . . . ?
Ni1 O2 C20 N7 -178.52(14) . . . . ?
Ni1 N1 C1 C2 -30.94(17) . . . . ?
Ni1 N1 C9 C10 26.12(18) . . . . ?
Ni1 N2 C2 N3 175.02(12) . . . . ?
Ni1 N2 C2 C1 -4.6(2) . . . . ?
Ni1 N2 C8 C3 -172.95(15) . . . . ?
Ni1 N2 C8 C7 4.7(3) . . . . ?
Ni1 N4 C10 N5 167.67(12) . . . . ?
Ni1 N4 C10 C9 -7.8(2) . . . . ?
Ni1 N4 C16 C11 -160.47(15) . . . . ?
Ni1 N4 C16 C15 19.5(3) . . . . ?
N1 C1 C2 N2 24.5(2) . . . . ?
N1 C1 C2 N3 -155.01(18) . . . . ?
N1 C9 C10 N4 -12.8(2) . . . . ?
N1 C9 C10 N5 172.34(17) . . . . ?
N3 C3 C4 C5 177.0(2) . . . . ?
N3 C3 C8 N2 -0.1(2) . . . . ?
N3 C3 C8 C7 -178.02(17) . . . . ?
N5 C11 C12 C13 178.6(2) . . . . ?
N5 C11 C16 N4 -1.0(2) . . . . ?
N5 C11 C16 C15 178.99(17) . . . . ?
C1 N1 C9 C10 151.28(16) . . . . ?
C2 N2 C8 C3 0.3(2) . . . . ?
C2 N2 C8 C7 177.94(19) . . . . ?
C2 N3 C3 C4 -177.2(2) . . . . ?
C2 N3 C3 C8 -0.1(2) . . . . ?
C3 N3 C2 N2 0.3(2) . . . . ?
C3 N3 C2 C1 179.91(18) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C3 C8 N2 177.35(17) . . . . ?
C4 C3 C8 C7 -0.6(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 N2 -176.91(18) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
C8 N2 C2 N3 -0.4(2) . . . . ?
C8 N2 C2 C1 -179.98(17) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
C9 N1 C1 C2 -156.52(16) . . . . ?
C10 N4 C16 C11 0.2(2) . . . . ?
C10 N4 C16 C15 -179.81(19) . . . . ?
C10 N5 C11 C12 -175.7(2) . . . . ?
C10 N5 C11 C16 1.4(2) . . . . ?
C11 N5 C10 N4 -1.4(2) . . . . ?
C11 N5 C10 C9 173.87(17) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C11 C16 N4 176.47(17) . . . . ?
C12 C11 C16 C15 -3.5(3) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 N4 -177.78(19) . . . . ?
C14 C15 C16 C11 2.2(3) . . . . ?
C16 N4 C10 N5 0.8(2) . . . . ?
C16 N4 C10 C9 -174.66(17) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?
C18 N6 C17 O1 2.9(3) . . . . ?
C19 N6 C17 O1 176.12(18) . . . . ?
C21 N7 C20 O2 0.9(3) . . . . ?
C22 N7 C20 O2 174.52(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cat3
_database_code_depnum_ccdc_archive 'CCDC 2400612'
loop_
_audit_author_name
_audit_author_address
'Tanmoy Kumar Ghosh'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N9 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C30 H30 F12 N10 Ni P2'
_chemical_formula_weight         879.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8948(6)
_cell_length_b                   13.3449(7)
_cell_length_c                   13.5674(6)
_cell_angle_alpha                85.767(2)
_cell_angle_beta                 66.498(2)
_cell_angle_gamma                81.303(2)
_cell_volume                     1952.04(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.345
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8380
_reflns_number_total             9731
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.0595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), N7(H7), C4(H4), C5(H5A), C6(H6), C7(H7A), C12(H12), C13(H13),
 C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_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
Ni1 Ni 0.64053(2) 0.71422(2) 0.68052(2) 0.01602(6) Uani 1 1 d . . . . .
N1 N 0.55183(12) 0.61990(10) 0.61485(10) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.61879(12) 0.81224(10) 0.56300(10) 0.0191(3) Uani 1 1 d . . . . .
N3 N 0.55023(13) 0.83754(10) 0.43184(11) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.512136 0.828326 0.391750 0.025 Uiso 1 1 calc R U . . .
N4 N 0.61527(12) 0.59120(10) 0.78700(10) 0.0177(3) Uani 1 1 d . . . . .
N5 N 0.53153(12) 0.44842(10) 0.83849(10) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.486980 0.401801 0.843024 0.022 Uiso 1 1 calc R U . . .
N6 N 0.79685(12) 0.64430(9) 0.56270(10) 0.0168(2) Uani 1 1 d . . . . .
N7 N 0.87449(13) 0.54322(10) 0.42159(11) 0.0203(3) Uani 1 1 d . . . . .
H7 H 0.877857 0.499005 0.377128 0.024 Uiso 1 1 calc R U . . .
N8 N 0.72331(13) 0.79649(10) 0.74704(11) 0.0216(3) Uani 1 1 d . . . . .
N9 N 0.46893(13) 0.78538(10) 0.79001(11) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.48593(15) 0.68935(12) 0.55896(13) 0.0218(3) Uani 1 1 d . . . . .
H1A H 0.401961 0.711244 0.608606 0.026 Uiso 1 1 calc R U . . .
H1B H 0.482302 0.654507 0.500245 0.026 Uiso 1 1 calc R U . . .
C2 C 0.55352(14) 0.77919(11) 0.51649(12) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.61957(15) 0.91487(12) 0.42167(13) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.64762(17) 0.99602(12) 0.34911(13) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.617739 1.006808 0.294923 0.031 Uiso 1 1 calc R U . . .
C5 C 0.72202(18) 1.05943(13) 0.36193(14) 0.0300(4) Uani 1 1 d . . . . .
H5A H 0.743789 1.114030 0.314667 0.036 Uiso 1 1 calc R U . . .
C6 C 0.76565(18) 1.04357(13) 0.44453(15) 0.0306(4) Uani 1 1 d . . . . .
H6 H 0.815575 1.088054 0.450626 0.037 Uiso 1 1 calc R U . . .
C7 C 0.73659(16) 0.96363(12) 0.51727(14) 0.0245(3) Uani 1 1 d . . . . .
H7A H 0.765235 0.953885 0.572269 0.029 Uiso 1 1 calc R U . . .
C8 C 0.66270(15) 0.89856(11) 0.50446(12) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.46789(15) 0.56633(12) 0.70904(13) 0.0211(3) Uani 1 1 d . . . . .
H9A H 0.445750 0.507678 0.686234 0.025 Uiso 1 1 calc R U . . .
H9B H 0.392814 0.611125 0.747654 0.025 Uiso 1 1 calc R U . . .
C10 C 0.53810(14) 0.53447(11) 0.77871(12) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.61001(14) 0.44927(11) 0.89116(12) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.64191(16) 0.37902(12) 0.95994(12) 0.0224(3) Uani 1 1 d . . . . .
H12 H 0.607430 0.318895 0.980477 0.027 Uiso 1 1 calc R U . . .
C13 C 0.72753(17) 0.40359(13) 0.99594(13) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.752119 0.358556 1.041494 0.030 Uiso 1 1 calc R U . . .
C14 C 0.77848(16) 0.49497(13) 0.96546(13) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.835490 0.509027 0.991827 0.028 Uiso 1 1 calc R U . . .
C15 C 0.74625(14) 0.56454(12) 0.89738(12) 0.0202(3) Uani 1 1 d . . . . .
H15 H 0.779689 0.625185 0.878017 0.024 Uiso 1 1 calc R U . . .
C16 C 0.66155(14) 0.53985(11) 0.85907(12) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.64979(15) 0.54510(12) 0.54119(13) 0.0210(3) Uani 1 1 d . . . . .
H17A H 0.633266 0.538538 0.477649 0.025 Uiso 1 1 calc R U . . .
H17B H 0.648488 0.479323 0.576914 0.025 Uiso 1 1 calc R U . . .
C18 C 0.77446(15) 0.57771(11) 0.50874(12) 0.0183(3) Uani 1 1 d . . . . .
C19 C 0.97081(15) 0.59260(11) 0.41733(12) 0.0192(3) Uani 1 1 d . . . . .
C20 C 1.09238(16) 0.58919(13) 0.34340(14) 0.0250(3) Uani 1 1 d . . . . .
H20 H 1.124140 0.546846 0.284344 0.030 Uiso 1 1 calc R U . . .
C21 C 1.16356(16) 0.65210(13) 0.36236(14) 0.0261(3) Uani 1 1 d . . . . .
H21 H 1.245199 0.652828 0.314326 0.031 Uiso 1 1 calc R U . . .
C22 C 1.11584(16) 0.71475(13) 0.45206(14) 0.0250(3) Uani 1 1 d . . . . .
H22 H 1.167200 0.754948 0.462886 0.030 Uiso 1 1 calc R U . . .
C23 C 0.99446(15) 0.71858(12) 0.52509(13) 0.0206(3) Uani 1 1 d . . . . .
H23 H 0.963077 0.761001 0.584073 0.025 Uiso 1 1 calc R U . . .
C24 C 0.92133(14) 0.65630(11) 0.50655(12) 0.0169(3) Uani 1 1 d . . . . .
C25 C 0.75155(17) 0.84321(13) 0.79709(15) 0.0296(4) Uani 1 1 d . . . . .
C26 C 0.7882(3) 0.9040(2) 0.8616(3) 0.0661(9) Uani 1 1 d . . . . .
H26A H 0.876815 0.897164 0.834748 0.099 Uiso 1 1 calc R U . . .
H26B H 0.755959 0.880825 0.935091 0.099 Uiso 1 1 calc R U . . .
H26C H 0.755944 0.973851 0.857458 0.099 Uiso 1 1 calc R U . . .
C27 C 0.39199(18) 0.83350(13) 0.85400(13) 0.0275(4) Uani 1 1 d . . . . .
C28 C 0.2922(3) 0.89560(18) 0.93609(17) 0.0589(8) Uani 1 1 d . . . . .
H28A H 0.220085 0.905396 0.919353 0.088 Uiso 1 1 calc R U . . .
H28B H 0.317334 0.960192 0.938204 0.088 Uiso 1 1 calc R U . . .
H28C H 0.273403 0.862149 1.004838 0.088 Uiso 1 1 calc R U . . .
P1 P 1.09867(4) 0.67182(3) 0.77745(3) 0.01896(9) Uani 1 1 d . . . . .
F1 F 1.07158(11) 0.77001(8) 0.71219(9) 0.0325(2) Uani 1 1 d . . . . .
F2 F 1.00931(9) 0.61417(8) 0.74524(8) 0.0283(2) Uani 1 1 d . . . . .
F3 F 0.98534(11) 0.71301(10) 0.88314(9) 0.0412(3) Uani 1 1 d . . . . .
F4 F 1.21216(9) 0.62859(9) 0.66997(9) 0.0326(2) Uani 1 1 d . . . . .
F5 F 1.19095(10) 0.72811(8) 0.80695(9) 0.0301(2) Uani 1 1 d . . . . .
F6 F 1.12740(12) 0.57352(8) 0.84189(10) 0.0409(3) Uani 1 1 d . . . . .
P2 P 0.51968(6) 1.14981(4) 0.83253(5) 0.03983(14) Uani 1 1 d . . . . .
F7 F 0.55663(13) 1.20912(11) 0.71886(10) 0.0497(3) Uani 1 1 d . . . . .
F8 F 0.39188(15) 1.13244(10) 0.82670(12) 0.0571(4) Uani 1 1 d . . . . .
F9 F 0.45232(13) 1.25432(9) 0.89211(10) 0.0457(3) Uani 1 1 d . . . . .
F10 F 0.4833(2) 1.09297(12) 0.94503(14) 0.0835(6) Uani 1 1 d . . . . .
F11 F 0.64582(15) 1.17056(13) 0.83709(12) 0.0618(4) Uani 1 1 d . . . . .
F12 F 0.5841(2) 1.04631(13) 0.77308(17) 0.0927(7) Uani 1 1 d . . . . .
N10 N 0.67416(18) 0.63432(13) 0.29657(15) 0.0429(4) Uani 1 1 d . . . . .
C29 C 0.7596(2) 0.65229(16) 0.22749(16) 0.0397(5) Uani 1 1 d . . . . .
C30 C 0.8690(4) 0.6757(3) 0.1391(3) 0.127(2) Uani 1 1 d . . . . .
H30A H 0.854088 0.681711 0.074209 0.190 Uiso 1 1 calc R U . . .
H30B H 0.935756 0.622510 0.131703 0.190 Uiso 1 1 calc R U . . .
H30C H 0.890355 0.738562 0.152048 0.190 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
Ni1 N1 2.1927(13) . ?
Ni1 N2 2.0589(13) . ?
Ni1 N4 2.0797(12) . ?
Ni1 N6 2.0514(13) . ?
Ni1 N8 2.0424(14) . ?
Ni1 N9 2.1163(14) . ?
N1 C1 1.4829(19) . ?
N1 C9 1.4847(19) . ?
N1 C17 1.490(2) . ?
N2 C2 1.316(2) . ?
N2 C8 1.3951(19) . ?
N3 H3 0.8600 . ?
N3 C2 1.3496(19) . ?
N3 C3 1.382(2) . ?
N4 C10 1.3166(19) . ?
N4 C16 1.3946(19) . ?
N5 H5 0.8600 . ?
N5 C10 1.3498(18) . ?
N5 C11 1.385(2) . ?
N6 C18 1.3113(19) . ?
N6 C24 1.3972(19) . ?
N7 H7 0.8600 . ?
N7 C18 1.348(2) . ?
N7 C19 1.386(2) . ?
N8 C25 1.127(2) . ?
N9 C27 1.129(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.495(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.401(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.402(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(2) . ?
C7 H7A 0.9300 . ?
C7 C8 1.390(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.495(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.400(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.493(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.402(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C25 C26 1.459(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.456(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
P1 F1 1.5916(10) . ?
P1 F2 1.6063(10) . ?
P1 F3 1.5894(11) . ?
P1 F4 1.6125(11) . ?
P1 F5 1.6041(10) . ?
P1 F6 1.5923(11) . ?
P2 F7 1.6069(13) . ?
P2 F8 1.6051(16) . ?
P2 F9 1.5976(13) . ?
P2 F10 1.5792(15) . ?
P2 F11 1.5918(16) . ?
P2 F12 1.5802(16) . ?
N10 C29 1.118(3) . ?
C29 C30 1.433(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 80.92(5) . . ?
N2 Ni1 N4 158.86(5) . . ?
N2 Ni1 N9 88.20(5) . . ?
N4 Ni1 N1 78.77(5) . . ?
N4 Ni1 N9 86.99(5) . . ?
N6 Ni1 N1 81.65(5) . . ?
N6 Ni1 N2 87.43(5) . . ?
N6 Ni1 N4 95.36(5) . . ?
N6 Ni1 N9 173.43(5) . . ?
N8 Ni1 N1 177.18(5) . . ?
N8 Ni1 N2 101.89(5) . . ?
N8 Ni1 N4 98.42(5) . . ?
N8 Ni1 N6 98.46(5) . . ?
N8 Ni1 N9 87.24(6) . . ?
N9 Ni1 N1 92.82(5) . . ?
C1 N1 Ni1 106.89(9) . . ?
C1 N1 C9 113.39(12) . . ?
C1 N1 C17 112.67(13) . . ?
C9 N1 Ni1 105.39(9) . . ?
C9 N1 C17 109.87(12) . . ?
C17 N1 Ni1 108.19(9) . . ?
C2 N2 Ni1 112.65(10) . . ?
C2 N2 C8 105.67(13) . . ?
C8 N2 Ni1 141.06(11) . . ?
C2 N3 H3 126.4 . . ?
C2 N3 C3 107.15(13) . . ?
C3 N3 H3 126.4 . . ?
C10 N4 Ni1 112.23(10) . . ?
C10 N4 C16 105.67(12) . . ?
C16 N4 Ni1 141.66(10) . . ?
C10 N5 H5 126.4 . . ?
C10 N5 C11 107.14(13) . . ?
C11 N5 H5 126.4 . . ?
C18 N6 Ni1 113.53(10) . . ?
C18 N6 C24 105.65(13) . . ?
C24 N6 Ni1 139.59(10) . . ?
C18 N7 H7 126.5 . . ?
C18 N7 C19 106.91(13) . . ?
C19 N7 H7 126.5 . . ?
C25 N8 Ni1 169.14(15) . . ?
C27 N9 Ni1 166.21(15) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.92(12) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 N3 112.84(13) . . ?
N2 C2 C1 122.08(13) . . ?
N3 C2 C1 125.00(14) . . ?
N3 C3 C4 131.94(16) . . ?
N3 C3 C8 105.75(13) . . ?
C4 C3 C8 122.31(15) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.46(16) . . ?
C5 C4 H4 121.8 . . ?
C4 C5 H5A 119.2 . . ?
C4 C5 C6 121.57(15) . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.91(17) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7A 121.5 . . ?
C6 C7 C8 117.04(16) . . ?
C8 C7 H7A 121.5 . . ?
N2 C8 C3 108.59(14) . . ?
C7 C8 N2 130.71(15) . . ?
C7 C8 C3 120.70(14) . . ?
N1 C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
N1 C9 C10 105.99(12) . . ?
H9A C9 H9B 108.7 . . ?
C10 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
N4 C10 N5 112.81(13) . . ?
N4 C10 C9 121.23(13) . . ?
N5 C10 C9 125.96(14) . . ?
N5 C11 C12 131.79(14) . . ?
N5 C11 C16 105.63(13) . . ?
C12 C11 C16 122.55(15) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.28(15) . . ?
C13 C12 H12 121.9 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.63(15) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.84(15) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 117.08(15) . . ?
C16 C15 H15 121.5 . . ?
N4 C16 C11 108.72(13) . . ?
C15 C16 N4 130.65(14) . . ?
C15 C16 C11 120.61(14) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 C18 110.83(12) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
N6 C18 N7 113.22(14) . . ?
N6 C18 C17 122.68(14) . . ?
N7 C18 C17 124.09(14) . . ?
N7 C19 C20 131.71(15) . . ?
N7 C19 C24 105.72(13) . . ?
C20 C19 C24 122.54(15) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 C19 116.38(15) . . ?
C21 C20 H20 121.8 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.61(16) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.87(16) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 121.4 . . ?
C22 C23 C24 117.16(15) . . ?
C24 C23 H23 121.4 . . ?
N6 C24 C19 108.49(13) . . ?
C23 C24 N6 131.08(14) . . ?
C23 C24 C19 120.42(14) . . ?
N8 C25 C26 179.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C28 179.6(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 P1 F2 90.28(6) . . ?
F1 P1 F4 89.93(6) . . ?
F1 P1 F5 89.83(6) . . ?
F1 P1 F6 179.35(7) . . ?
F2 P1 F4 88.53(6) . . ?
F3 P1 F1 90.33(7) . . ?
F3 P1 F2 90.45(6) . . ?
F3 P1 F4 178.95(6) . . ?
F3 P1 F5 91.05(6) . . ?
F3 P1 F6 90.23(7) . . ?
F5 P1 F2 178.50(6) . . ?
F5 P1 F4 89.97(6) . . ?
F6 P1 F2 90.05(6) . . ?
F6 P1 F4 89.52(7) . . ?
F6 P1 F5 89.83(6) . . ?
F8 P2 F7 89.65(7) . . ?
F9 P2 F7 89.45(7) . . ?
F9 P2 F8 88.85(8) . . ?
F10 P2 F7 179.18(9) . . ?
F10 P2 F8 90.70(10) . . ?
F10 P2 F9 89.81(9) . . ?
F10 P2 F11 90.57(10) . . ?
F10 P2 F12 90.40(11) . . ?
F11 P2 F7 89.07(8) . . ?
F11 P2 F8 178.23(8) . . ?
F11 P2 F9 89.92(8) . . ?
F12 P2 F7 90.34(10) . . ?
F12 P2 F8 90.08(10) . . ?
F12 P2 F9 178.90(10) . . ?
F12 P2 F11 91.16(10) . . ?
N10 C29 C30 179.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 30.19(15) . . . . ?
Ni1 N1 C9 C10 -41.57(14) . . . . ?
Ni1 N1 C17 C18 -17.97(14) . . . . ?
Ni1 N2 C2 N3 -173.29(10) . . . . ?
Ni1 N2 C2 C1 9.74(19) . . . . ?
Ni1 N2 C8 C3 169.83(13) . . . . ?
Ni1 N2 C8 C7 -10.2(3) . . . . ?
Ni1 N4 C10 N5 173.00(10) . . . . ?
Ni1 N4 C10 C9 -7.01(19) . . . . ?
Ni1 N4 C16 C11 -170.03(13) . . . . ?
Ni1 N4 C16 C15 8.7(3) . . . . ?
Ni1 N6 C18 N7 170.65(10) . . . . ?
Ni1 N6 C18 C17 -8.77(18) . . . . ?
Ni1 N6 C24 C19 -166.08(12) . . . . ?
Ni1 N6 C24 C23 12.7(3) . . . . ?
N1 C1 C2 N2 -28.7(2) . . . . ?
N1 C1 C2 N3 154.68(15) . . . . ?
N1 C9 C10 N4 34.9(2) . . . . ?
N1 C9 C10 N5 -145.12(15) . . . . ?
N1 C17 C18 N6 19.1(2) . . . . ?
N1 C17 C18 N7 -160.29(13) . . . . ?
N3 C3 C4 C5 -179.32(17) . . . . ?
N3 C3 C8 N2 -0.08(18) . . . . ?
N3 C3 C8 C7 179.92(15) . . . . ?
N5 C11 C12 C13 178.04(16) . . . . ?
N5 C11 C16 N4 -0.83(17) . . . . ?
N5 C11 C16 C15 -179.67(14) . . . . ?
N7 C19 C20 C21 177.83(16) . . . . ?
N7 C19 C24 N6 0.01(16) . . . . ?
N7 C19 C24 C23 -178.95(13) . . . . ?
C1 N1 C9 C10 -158.14(13) . . . . ?
C1 N1 C17 C18 99.98(15) . . . . ?
C2 N2 C8 C3 0.28(18) . . . . ?
C2 N2 C8 C7 -179.73(17) . . . . ?
C2 N3 C3 C4 180.00(18) . . . . ?
C2 N3 C3 C8 -0.14(17) . . . . ?
C3 N3 C2 N2 0.34(19) . . . . ?
C3 N3 C2 C1 177.20(15) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 C3 C8 N2 179.79(15) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 N2 179.49(17) . . . . ?
C6 C7 C8 C3 -0.5(2) . . . . ?
C8 N2 C2 N3 -0.38(18) . . . . ?
C8 N2 C2 C1 -177.35(15) . . . . ?
C8 C3 C4 C5 0.8(3) . . . . ?
C9 N1 C1 C2 145.88(14) . . . . ?
C9 N1 C17 C18 -132.54(13) . . . . ?
C10 N4 C16 C11 1.19(17) . . . . ?
C10 N4 C16 C15 179.88(16) . . . . ?
C10 N5 C11 C12 -177.83(17) . . . . ?
C10 N5 C11 C16 0.16(17) . . . . ?
C11 N5 C10 N4 0.62(18) . . . . ?
C11 N5 C10 C9 -179.37(15) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C12 C11 C16 N4 177.39(14) . . . . ?
C12 C11 C16 C15 -1.5(2) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 N4 -177.02(15) . . . . ?
C14 C15 C16 C11 1.5(2) . . . . ?
C16 N4 C10 N5 -1.13(18) . . . . ?
C16 N4 C10 C9 178.87(14) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C17 N1 C1 C2 -88.53(15) . . . . ?
C17 N1 C9 C10 74.78(15) . . . . ?
C18 N6 C24 C19 -0.45(16) . . . . ?
C18 N6 C24 C23 178.35(16) . . . . ?
C18 N7 C19 C20 -177.43(17) . . . . ?
C18 N7 C19 C24 0.43(16) . . . . ?
C19 N7 C18 N6 -0.77(17) . . . . ?
C19 N7 C18 C17 178.64(14) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 N6 178.11(14) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C21 C22 C23 -1.4(3) . . . . ?
C21 C22 C23 C24 0.8(2) . . . . ?
C22 C23 C24 N6 -178.39(15) . . . . ?
C22 C23 C24 C19 0.3(2) . . . . ?
C24 N6 C18 N7 0.76(17) . . . . ?
C24 N6 C18 C17 -178.66(13) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.326 271.8 50.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cat2
_database_code_depnum_ccdc_archive 'CCDC 2400611'
loop_
_audit_author_name
_audit_author_address
'Tanmoy Kumar Ghosh'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_Cat2                
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00            _refine_diff_density_min given =     -5.773            Test value =     -3.500           
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT097_Cat2                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.42 eA-3                     
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT098_Cat2                
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -5.77 eA-3                      
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT213_Cat2                
;
PROBLEM:  Atom C12B              has ADP max/min Ratio .....        4.2 prolat                      
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT214_Cat2                
;
PROBLEM:   Atom C4A        (Anion/Solvent) ADP max/min Ratio        5.5 prolat                      
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form

_audit_creation_date             2024-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(Br), C26 H24 Br N8 Ni, C28 H27 N9 Ni'
_chemical_formula_sum            'C54 H51 Br4 N17 Ni2'
_chemical_formula_weight         1375.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7261(4)
_cell_length_b                   15.9789(6)
_cell_length_c                   19.4875(7)
_cell_angle_alpha                88.7560(10)
_cell_angle_beta                 86.9970(10)
_cell_angle_gamma                81.8080(10)
_cell_volume                     2993.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    50926
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.104
_cell_measurement_theta_min      2.093
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.692
_exptl_transmission_factor_min   0.338
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.104
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11371
_reflns_number_total             14541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.422
_refine_diff_density_min         -5.773
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         14541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1856P)²+30.1835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2977
_refine_ls_wR_factor_ref         0.3179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Br1A)
3. Others
 Fixed Sof: Br1(0.75) Br1A(0.25) N5B(0.75) H5BA(0.75) Br5(0.5) N4(0.25)
 H5B(0.25)
4.a Ternary CH refined with riding coordinates:
 N4(H5B)
4.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C9A(H9AA,H9AB), C17A(H17C,H17D), C1B(H1BA,H1BB), C9B(H9BA,
 H9BB), C17B(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 N5A(H5A), N7A(H7A), C5A(H5AA), C6A(H6A), C7A(H7AA), C12A(H12A), C13A(H13A),
 C14A(H14A), C15A(H15A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 N3A(H3A), C4A(H4A), N3B(H3B), N5B(H5BA), N7B(H7B), C4B(H4B), C5B(H5BB),
 C6B(H6B), C7B(H7BA), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B)
4.d Idealised Me refined as rotating group:
 C26A(H26D,H26E,H26F), C26B(H26A,H26B,H26C), C28B(H28A,H28B,H28C)
;
_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
Br3 Br 0.500000 0.500000 -0.500000 0.1186(12) Uani 1 2 d S . P . .
Ni1 Ni 0.38217(8) 0.24128(5) -0.28244(4) 0.01527(19) Uani 1 1 d . . . . .
N1A N 0.4074(7) 0.3772(4) -0.2929(3) 0.0235(12) Uani 1 1 d . . . . .
N2A N 0.3014(6) 0.2723(4) -0.3769(3) 0.0191(11) Uani 1 1 d . . . . .
N4A N 0.4698(6) 0.2606(4) -0.1899(3) 0.0199(11) Uani 1 1 d . . . . .
N5A N 0.5624(7) 0.3526(4) -0.1286(3) 0.0287(13) Uani 1 1 d . . . . .
H5A H 0.581059 0.400049 -0.114292 0.034 Uiso 1 1 calc R U . . .
N6A N 0.5825(6) 0.2269(4) -0.3255(3) 0.0176(11) Uani 1 1 d . . . . .
N7A N 0.7628(7) 0.2901(5) -0.3611(4) 0.0353(17) Uani 1 1 d . . . . .
H7A H 0.810906 0.330096 -0.371632 0.042 Uiso 1 1 calc R U . . .
N8A N 0.1779(6) 0.2807(4) -0.2385(3) 0.0249(13) Uani 1 1 d . . . . .
C1A C 0.2903(9) 0.4178(5) -0.3340(4) 0.0299(16) Uani 1 1 d . . . . .
H1AA H 0.313343 0.469340 -0.356037 0.036 Uiso 1 1 calc R U . . .
H1AB H 0.206713 0.431564 -0.304710 0.036 Uiso 1 1 calc R U . . .
C2A C 0.2689(9) 0.3550(5) -0.3865(4) 0.0291(16) Uani 1 1 d . . . . .
C3A C 0.1997(13) 0.2991(6) -0.4781(5) 0.048(3) Uani 1 1 d . . . . .
C5A C 0.1593(14) 0.1953(7) -0.5572(5) 0.055(3) Uani 1 1 d . . . . .
H5AA H 0.125683 0.180637 -0.598412 0.066 Uiso 1 1 calc R U . A 1
C6A C 0.2206(8) 0.1304(6) -0.5138(4) 0.0317(17) Uani 1 1 d . . . . .
H6A H 0.226120 0.074276 -0.526744 0.038 Uiso 1 1 calc R U . . .
C7A C 0.2729(7) 0.1493(5) -0.4521(4) 0.0249(14) Uani 1 1 d . . . . .
H7AA H 0.313998 0.106776 -0.423320 0.030 Uiso 1 1 calc R U . . .
C8A C 0.2616(7) 0.2344(5) -0.4345(4) 0.0223(13) Uani 1 1 d . . . . .
C9A C 0.4006(8) 0.4100(4) -0.2219(4) 0.0261(15) Uani 1 1 d . . . . .
H9AA H 0.304654 0.423391 -0.204886 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.444571 0.460695 -0.220913 0.031 Uiso 1 1 calc R U . . .
C10A C 0.4759(7) 0.3415(4) -0.1791(4) 0.0221(13) Uani 1 1 d . . . . .
C11A C 0.6150(8) 0.2725(5) -0.1045(4) 0.0264(15) Uani 1 1 d . . . . .
C12A C 0.7112(9) 0.2453(7) -0.0548(4) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.750098 0.283233 -0.028865 0.048 Uiso 1 1 calc R U . . .
C13A C 0.7445(8) 0.1595(7) -0.0467(5) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.808347 0.138889 -0.014323 0.047 Uiso 1 1 calc R U . . .
C14A C 0.6863(8) 0.1015(6) -0.0852(4) 0.0322(18) Uani 1 1 d . . . . .
H14A H 0.711396 0.043812 -0.077724 0.039 Uiso 1 1 calc R U . . .
C15A C 0.5923(7) 0.1292(5) -0.1340(4) 0.0250(15) Uani 1 1 d . . . . .
H15A H 0.553340 0.090804 -0.159459 0.030 Uiso 1 1 calc R U . . .
C16A C 0.5567(7) 0.2157(5) -0.1445(3) 0.0214(13) Uani 1 1 d . . . . .
C17A C 0.5427(8) 0.3835(5) -0.3286(4) 0.0279(15) Uani 1 1 d . . . . .
H17C H 0.592891 0.419161 -0.302453 0.034 Uiso 1 1 calc R U . . .
H17D H 0.527522 0.410072 -0.373335 0.034 Uiso 1 1 calc R U . . .
C18A C 0.6280(7) 0.2996(4) -0.3376(4) 0.0205(13) Uani 1 1 d . . . . .
C19A C 0.8081(8) 0.2056(5) -0.3651(4) 0.0320(17) Uani 1 1 d . . . . .
C20A C 0.9354(9) 0.1594(7) -0.3870(6) 0.048(3) Uani 1 1 d . . . . .
H20A H 1.010382 0.186013 -0.402657 0.058 Uiso 1 1 calc R U . . .
C21A C 0.9446(9) 0.0725(7) -0.3844(5) 0.046(3) Uani 1 1 d . . . . .
H21A H 1.027630 0.040065 -0.399043 0.055 Uiso 1 1 calc R U . . .
C22A C 0.8332(9) 0.0314(6) -0.3606(4) 0.0331(18) Uani 1 1 d . . . . .
H22A H 0.845293 -0.027411 -0.359200 0.040 Uiso 1 1 calc R U . . .
C23A C 0.7032(7) 0.0761(5) -0.3385(3) 0.0214(13) Uani 1 1 d . . . . .
H23A H 0.629311 0.048633 -0.322611 0.026 Uiso 1 1 calc R U . . .
C24A C 0.6927(7) 0.1643(4) -0.3420(3) 0.0200(13) Uani 1 1 d . . . . .
C25A C 0.0685(8) 0.3018(6) -0.2185(4) 0.037(2) Uani 1 1 d . . . . .
C26A C -0.0760(12) 0.3265(9) -0.1939(7) 0.078(5) Uani 1 1 d . . . . .
H26D H -0.122678 0.365636 -0.226018 0.117 Uiso 1 1 calc R U . . .
H26E H -0.078087 0.352810 -0.149929 0.117 Uiso 1 1 calc R U . . .
H26F H -0.122133 0.277234 -0.189455 0.117 Uiso 1 1 calc R U . . .
Br1 Br 0.3446(5) 0.0901(3) -0.26756(14) 0.0172(4) Uani 0.75 1 d . . P B 1
N3A N 0.2075(13) 0.3739(5) -0.4460(5) 0.061(3) Uani 1 1 d . . . C 1
H3A H 0.178367 0.423788 -0.461335 0.073 Uiso 1 1 calc R U . C 1
C4A C 0.147(2) 0.2796(9) -0.5409(6) 0.090(6) Uani 1 1 d . . . D 1
H4A H 0.105891 0.321708 -0.570007 0.108 Uiso 1 1 calc R U . D 1
Br1A Br 0.3460(17) 0.0851(10) -0.2791(6) 0.0172(4) Uani 0.25 1 d . . P B 2
Ni2 Ni 0.96361(11) 0.19601(5) 0.21083(4) 0.0228(2) Uani 1 1 d . . . . .
N1B N 0.9451(9) 0.3330(4) 0.2140(4) 0.0347(16) Uani 1 1 d . . . . .
N2B N 0.7710(7) 0.2208(4) 0.1723(3) 0.0231(12) Uani 1 1 d . . . . .
N3B N 0.6152(7) 0.3194(4) 0.1267(4) 0.0306(14) Uani 1 1 d . . . . .
H3B H 0.574913 0.368738 0.115043 0.037 Uiso 1 1 calc R U . . .
N4B N 0.8783(8) 0.2177(4) 0.3095(3) 0.0306(15) Uani 1 1 d . . . . .
N5B N 0.8407(14) 0.3127(8) 0.3921(6) 0.032(2) Uani 0.75 1 d . . P I .
H5BA H 0.847761 0.357018 0.415111 0.038 Uiso 0.75 1 calc R U P E 2
N6B N 1.0511(7) 0.2207(4) 0.1153(3) 0.0221(12) Uani 1 1 d . . . . .
N7B N 1.1261(8) 0.3168(4) 0.0433(4) 0.0331(15) Uani 1 1 d . . . . .
H7B H 1.147884 0.364484 0.028392 0.040 Uiso 1 1 calc R U . . .
N8B N 0.9853(6) 0.0666(4) 0.2084(3) 0.0208(11) Uani 1 1 d . . . . .
N9B N 1.1698(8) 0.1842(4) 0.2477(3) 0.0316(15) Uani 1 1 d . . . . .
C1B C 0.8018(11) 0.3690(5) 0.1938(5) 0.041(2) Uani 1 1 d . . . . .
H1BA H 0.807965 0.414679 0.160645 0.049 Uiso 1 1 calc R U . . .
H1BB H 0.747670 0.392213 0.233936 0.049 Uiso 1 1 calc R U . . .
C2B C 0.7291(9) 0.3027(4) 0.1630(4) 0.0255(15) Uani 1 1 d . . . . .
C3B C 0.5742(8) 0.2427(5) 0.1114(5) 0.0307(17) Uani 1 1 d . . . . .
C4B C 0.4642(9) 0.2222(6) 0.0762(7) 0.049(3) Uani 1 1 d . . . . .
H4B H 0.398683 0.263588 0.057778 0.058 Uiso 1 1 calc R U . . .
C5B C 0.4568(8) 0.1376(6) 0.0698(7) 0.048(3) Uani 1 1 d . . . . .
H5BB H 0.384654 0.121663 0.045929 0.057 Uiso 1 1 calc R U . . .
C6B C 0.5534(8) 0.0742(5) 0.0979(5) 0.0312(17) Uani 1 1 d . . . . .
H6B H 0.543983 0.017714 0.092246 0.037 Uiso 1 1 calc R U . . .
C7B C 0.6636(8) 0.0949(5) 0.1342(4) 0.0228(13) Uani 1 1 d . . . . .
H7BA H 0.727554 0.053369 0.153523 0.027 Uiso 1 1 calc R U . . .
C8B C 0.6735(7) 0.1806(4) 0.1402(3) 0.0213(13) Uani 1 1 d . . . . .
C9B C 0.9657(14) 0.3537(5) 0.2859(5) 0.049(3) Uani 1 1 d . . . . .
H9BA H 0.927070 0.411937 0.295224 0.059 Uiso 1 1 calc R U . . .
H9BB H 1.064057 0.346027 0.294579 0.059 Uiso 1 1 calc R U . . .
C10B C 0.8924(12) 0.2947(6) 0.3300(4) 0.044(2) Uani 1 1 d . . . . .
C11B C 0.7709(13) 0.2441(6) 0.4136(4) 0.048(3) Uani 1 1 d . . . . .
C12B C 0.6847(17) 0.2268(7) 0.4709(4) 0.075(5) Uani 1 1 d . . . . .
H12B H 0.661602 0.266432 0.505371 0.090 Uiso 1 1 calc R U . . .
C13B C 0.6359(13) 0.1514(7) 0.4750(4) 0.054(3) Uani 1 1 d . . . . .
H13B H 0.580693 0.139131 0.513276 0.065 Uiso 1 1 calc R U . . .
C14B C 0.6672(10) 0.0900(7) 0.4218(4) 0.045(2) Uani 1 1 d . . . . .
H14B H 0.632281 0.038834 0.426142 0.053 Uiso 1 1 calc R U . . .
C15B C 0.7486(9) 0.1061(6) 0.3640(4) 0.0337(18) Uani 1 1 d . . . . .
H15B H 0.768793 0.066837 0.329115 0.040 Uiso 1 1 calc R U . . .
C16B C 0.7991(10) 0.1831(5) 0.3603(4) 0.0335(19) Uani 1 1 d . . . . .
C17B C 1.0558(13) 0.3597(5) 0.1661(5) 0.047(2) Uani 1 1 d . . . . .
H17A H 1.141970 0.357624 0.189463 0.056 Uiso 1 1 calc R U . . .
H17B H 1.028441 0.417171 0.149823 0.056 Uiso 1 1 calc R U . . .
C18B C 1.0751(10) 0.3001(5) 0.1072(4) 0.0330(17) Uani 1 1 d . . . . .
C19B C 1.1367(8) 0.2428(5) 0.0063(4) 0.0250(14) Uani 1 1 d . . . . .
C20B C 1.1923(8) 0.2226(6) -0.0598(4) 0.0326(17) Uani 1 1 d . . . . .
H20B H 1.225444 0.262762 -0.088987 0.039 Uiso 1 1 calc R U . . .
C21B C 1.1955(8) 0.1412(6) -0.0792(4) 0.0300(16) Uani 1 1 d . . . . .
H21B H 1.232061 0.125206 -0.122824 0.036 Uiso 1 1 calc R U . . .
C22B C 1.1440(7) 0.0794(5) -0.0344(4) 0.0253(14) Uani 1 1 d . . . . .
H22B H 1.146402 0.024418 -0.049628 0.030 Uiso 1 1 calc R U . . .
C23B C 1.0906(6) 0.1000(4) 0.0314(3) 0.0182(12) Uani 1 1 d . . . . .
H23B H 1.057088 0.059914 0.060539 0.022 Uiso 1 1 calc R U . . .
C24B C 1.0891(7) 0.1829(4) 0.0522(4) 0.0204(13) Uani 1 1 d . . . . .
C25B C 1.0051(7) -0.0054(4) 0.2100(3) 0.0199(13) Uani 1 1 d . . . . .
C26B C 1.0309(7) -0.0970(4) 0.2109(4) 0.0229(14) Uani 1 1 d . . . . .
H26A H 1.046818 -0.117099 0.164726 0.034 Uiso 1 1 calc R U . . .
H26B H 0.951645 -0.118835 0.232055 0.034 Uiso 1 1 calc R U . . .
H26C H 1.111305 -0.115878 0.236695 0.034 Uiso 1 1 calc R U . . .
C27B C 1.2832(9) 0.1700(6) 0.2621(4) 0.0329(17) Uani 1 1 d . . . . .
C28B C 1.4266(10) 0.1547(9) 0.2818(5) 0.056(3) Uani 1 1 d . . . . .
H28A H 1.473410 0.201173 0.266303 0.083 Uiso 1 1 calc R U . . .
H28B H 1.472482 0.103471 0.261294 0.083 Uiso 1 1 calc R U . . .
H28C H 1.428776 0.149479 0.330950 0.083 Uiso 1 1 calc R U . . .
Br5 Br 0.1916(3) 0.55835(14) -0.52128(15) 0.0610(6) Uani 0.5 1 d . . P F 1
Br4 Br 0.34505(18) 0.46650(10) 0.10624(12) 0.0936(6) Uani 1 1 d . . . G 1
Br2 Br 0.91124(11) 0.46654(6) -0.35497(5) 0.0452(3) Uani 1 1 d . . . H 1
N4 N 0.775(4) 0.307(2) 0.3943(15) 0.022(6) Uani 0.25 1 d . . P I 1
H5B H 0.696287 0.352616 0.397125 0.027 Uiso 0.25 1 calc R U P I 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
Ni1 N1A 2.224(6) . ?
Ni1 N2A 2.063(6) . ?
Ni1 N4A 2.081(6) . ?
Ni1 N6A 2.065(5) . ?
Ni1 N8A 2.137(6) . ?
Ni1 Br1 2.503(5) . ?
Ni1 Br1A 2.568(16) . ?
N1A C1A 1.490(9) . ?
N1A C9A 1.485(10) . ?
N1A C17A 1.471(10) . ?
N2A C2A 1.326(9) . ?
N2A C8A 1.384(9) . ?
N4A C10A 1.324(9) . ?
N4A C16A 1.376(8) . ?
N5A H5A 0.8600 . ?
N5A C10A 1.358(10) . ?
N5A C11A 1.390(10) . ?
N6A C18A 1.312(9) . ?
N6A C24A 1.388(8) . ?
N7A H7A 0.8600 . ?
N7A C18A 1.355(9) . ?
N7A C19A 1.361(11) . ?
N8A C25A 1.121(10) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.491(11) . ?
C2A N3A 1.341(10) . ?
C3A C8A 1.413(10) . ?
C3A N3A 1.374(13) . ?
C3A C4A 1.408(13) . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.408(13) . ?
C5A C4A 1.379(18) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.386(11) . ?
C7A H7AA 0.9300 . ?
C7A C8A 1.397(11) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.492(10) . ?
C11A C12A 1.401(11) . ?
C11A C16A 1.406(11) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.371(15) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.403(14) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.376(10) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.389(10) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C18A 1.482(10) . ?
C19A C20A 1.400(11) . ?
C19A C24A 1.430(10) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.378(16) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.399(14) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.412(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.399(10) . ?
C25A C26A 1.464(12) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
N3A H3A 0.8600 . ?
C4A H4A 0.9300 . ?
Ni2 N1B 2.172(6) . ?
Ni2 N2B 2.037(7) . ?
Ni2 N4B 2.069(7) . ?
Ni2 N6B 2.060(6) . ?
Ni2 N8B 2.050(6) . ?
Ni2 N9B 2.147(7) . ?
N1B C1B 1.499(12) . ?
N1B C9B 1.477(11) . ?
N1B C17B 1.490(13) . ?
N2B C2B 1.326(9) . ?
N2B C8B 1.399(10) . ?
N3B H3B 0.8600 . ?
N3B C2B 1.336(11) . ?
N3B C3B 1.386(11) . ?
N4B C10B 1.330(11) . ?
N4B C16B 1.378(12) . ?
N5B H5BA 0.8600 . ?
N5B C10B 1.307(15) . ?
N5B C11B 1.413(18) . ?
N5B N4 0.66(3) . ?
N6B C18B 1.327(9) . ?
N6B C24B 1.391(9) . ?
N7B H7B 0.8600 . ?
N7B C18B 1.351(11) . ?
N7B C19B 1.387(11) . ?
N8B C25B 1.139(9) . ?
N9B C27B 1.143(11) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.506(12) . ?
C3B C4B 1.382(13) . ?
C3B C8B 1.411(10) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.373(14) . ?
C5B H5BB 0.9300 . ?
C5B C6B 1.402(12) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.396(11) . ?
C7B H7BA 0.9300 . ?
C7B C8B 1.394(10) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.493(16) . ?
C10B N4 1.65(3) . ?
C11B C12B 1.408(17) . ?
C11B C16B 1.429(11) . ?
C11B N4 1.07(4) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.36(2) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.433(14) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.382(12) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.388(14) . ?
C17B H17A 0.9700 . ?
C17B H17B 0.9700 . ?
C17B C18B 1.496(12) . ?
C19B C20B 1.396(11) . ?
C19B C24B 1.407(10) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.358(13) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.431(11) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.386(10) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.391(10) . ?
C25B C26B 1.450(10) . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C27B C28B 1.452(13) . ?
C28B H28A 0.9600 . ?
C28B H28B 0.9600 . ?
C28B H28C 0.9600 . ?
Br5 Br2 2.717(3) 2_664 ?
N4 H5B 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
N1A Ni1 Br1 177.6(2) . . ?
N1A Ni1 Br1A 175.8(3) . . ?
N2A Ni1 N1A 78.3(2) . . ?
N2A Ni1 N4A 157.3(2) . . ?
N2A Ni1 N6A 91.2(2) . . ?
N2A Ni1 N8A 87.1(2) . . ?
N2A Ni1 Br1 102.03(19) . . ?
N2A Ni1 Br1A 97.5(3) . . ?
N4A Ni1 N1A 79.0(2) . . ?
N4A Ni1 N8A 91.1(2) . . ?
N4A Ni1 Br1 100.62(18) . . ?
N4A Ni1 Br1A 105.2(3) . . ?
N6A Ni1 N1A 81.5(2) . . ?
N6A Ni1 N4A 86.4(2) . . ?
N6A Ni1 N8A 169.3(2) . . ?
N6A Ni1 Br1 100.84(19) . . ?
N6A Ni1 Br1A 98.5(4) . . ?
N8A Ni1 N1A 87.8(2) . . ?
N8A Ni1 Br1 89.8(2) . . ?
N8A Ni1 Br1A 92.2(4) . . ?
C1A N1A Ni1 106.2(5) . . ?
C9A N1A Ni1 106.1(4) . . ?
C9A N1A C1A 112.7(6) . . ?
C17A N1A Ni1 108.5(4) . . ?
C17A N1A C1A 111.3(6) . . ?
C17A N1A C9A 111.7(6) . . ?
C2A N2A Ni1 112.8(5) . . ?
C2A N2A C8A 106.5(6) . . ?
C8A N2A Ni1 140.6(5) . . ?
C10A N4A Ni1 112.6(5) . . ?
C10A N4A C16A 106.2(6) . . ?
C16A N4A Ni1 138.4(5) . . ?
C10A N5A H5A 126.6 . . ?
C10A N5A C11A 106.8(6) . . ?
C11A N5A H5A 126.6 . . ?
C18A N6A Ni1 112.5(4) . . ?
C18A N6A C24A 106.7(6) . . ?
C24A N6A Ni1 140.6(5) . . ?
C18A N7A H7A 126.2 . . ?
C18A N7A C19A 107.5(6) . . ?
C19A N7A H7A 126.2 . . ?
C25A N8A Ni1 176.7(7) . . ?
N1A C1A H1AA 110.5 . . ?
N1A C1A H1AB 110.5 . . ?
N1A C1A C2A 106.3(6) . . ?
H1AA C1A H1AB 108.7 . . ?
C2A C1A H1AA 110.5 . . ?
C2A C1A H1AB 110.5 . . ?
N2A C2A C1A 122.7(6) . . ?
N2A C2A N3A 112.1(7) . . ?
N3A C2A C1A 125.1(7) . . ?
N3A C3A C8A 106.0(7) . . ?
N3A C3A C4A 133.2(9) . . ?
C4A C3A C8A 120.8(9) . . ?
C6A C5A H5AA 118.7 . . ?
C4A C5A H5AA 118.7 . . ?
C4A C5A C6A 122.6(9) . . ?
C5A C6A H6A 119.7 . . ?
C7A C6A C5A 120.7(9) . . ?
C7A C6A H6A 119.7 . . ?
C6A C7A H7AA 121.1 . . ?
C6A C7A C8A 117.7(7) . . ?
C8A C7A H7AA 121.1 . . ?
N2A C8A C3A 107.7(7) . . ?
N2A C8A C7A 131.0(6) . . ?
C7A C8A C3A 121.3(7) . . ?
N1A C9A H9AA 110.4 . . ?
N1A C9A H9AB 110.4 . . ?
N1A C9A C10A 106.4(5) . . ?
H9AA C9A H9AB 108.6 . . ?
C10A C9A H9AA 110.4 . . ?
C10A C9A H9AB 110.4 . . ?
N4A C10A N5A 112.4(6) . . ?
N4A C10A C9A 121.7(6) . . ?
N5A C10A C9A 125.8(7) . . ?
N5A C11A C12A 132.1(8) . . ?
N5A C11A C16A 105.5(6) . . ?
C12A C11A C16A 122.4(8) . . ?
C11A C12A H12A 122.0 . . ?
C13A C12A C11A 116.1(8) . . ?
C13A C12A H12A 122.0 . . ?
C12A C13A H13A 118.7 . . ?
C12A C13A C14A 122.6(7) . . ?
C14A C13A H13A 118.7 . . ?
C13A C14A H14A 119.7 . . ?
C15A C14A C13A 120.6(8) . . ?
C15A C14A H14A 119.7 . . ?
C14A C15A H15A 120.7 . . ?
C14A C15A C16A 118.6(8) . . ?
C16A C15A H15A 120.7 . . ?
N4A C16A C11A 109.1(6) . . ?
N4A C16A C15A 131.2(7) . . ?
C15A C16A C11A 119.6(7) . . ?
N1A C17A H17C 109.2 . . ?
N1A C17A H17D 109.2 . . ?
N1A C17A C18A 112.0(6) . . ?
H17C C17A H17D 107.9 . . ?
C18A C17A H17C 109.2 . . ?
C18A C17A H17D 109.2 . . ?
N6A C18A N7A 112.5(6) . . ?
N6A C18A C17A 124.7(6) . . ?
N7A C18A C17A 122.7(6) . . ?
N7A C19A C20A 132.7(8) . . ?
N7A C19A C24A 106.1(6) . . ?
C20A C19A C24A 121.3(8) . . ?
C19A C20A H20A 121.5 . . ?
C21A C20A C19A 116.9(8) . . ?
C21A C20A H20A 121.5 . . ?
C20A C21A H21A 118.9 . . ?
C20A C21A C22A 122.3(7) . . ?
C22A C21A H21A 118.9 . . ?
C21A C22A H22A 118.9 . . ?
C21A C22A C23A 122.3(8) . . ?
C23A C22A H22A 118.9 . . ?
C22A C23A H23A 122.2 . . ?
C24A C23A C22A 115.7(7) . . ?
C24A C23A H23A 122.2 . . ?
N6A C24A C19A 107.2(6) . . ?
N6A C24A C23A 131.2(6) . . ?
C23A C24A C19A 121.6(6) . . ?
N8A C25A C26A 177.7(13) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C2A N3A C3A 107.7(7) . . ?
C2A N3A H3A 126.2 . . ?
C3A N3A H3A 126.2 . . ?
C3A C4A H4A 121.5 . . ?
C5A C4A C3A 116.9(9) . . ?
C5A C4A H4A 121.5 . . ?
N2B Ni2 N1B 83.1(3) . . ?
N2B Ni2 N4B 90.5(3) . . ?
N2B Ni2 N6B 89.6(2) . . ?
N2B Ni2 N8B 98.0(2) . . ?
N2B Ni2 N9B 173.5(2) . . ?
N4B Ni2 N1B 79.4(3) . . ?
N4B Ni2 N9B 90.7(3) . . ?
N6B Ni2 N1B 79.9(3) . . ?
N6B Ni2 N4B 159.1(3) . . ?
N6B Ni2 N9B 87.0(3) . . ?
N8B Ni2 N1B 178.8(3) . . ?
N8B Ni2 N4B 100.7(2) . . ?
N8B Ni2 N6B 99.9(2) . . ?
N8B Ni2 N9B 88.0(2) . . ?
N9B Ni2 N1B 90.8(3) . . ?
C1B N1B Ni2 108.2(5) . . ?
C9B N1B Ni2 106.0(5) . . ?
C9B N1B C1B 110.7(8) . . ?
C9B N1B C17B 111.6(8) . . ?
C17B N1B Ni2 107.6(5) . . ?
C17B N1B C1B 112.5(8) . . ?
C2B N2B Ni2 113.1(5) . . ?
C2B N2B C8B 104.7(6) . . ?
C8B N2B Ni2 141.0(5) . . ?
C2B N3B H3B 126.3 . . ?
C2B N3B C3B 107.3(6) . . ?
C3B N3B H3B 126.3 . . ?
C10B N4B Ni2 111.2(6) . . ?
C10B N4B C16B 106.6(7) . . ?
C16B N4B Ni2 141.9(5) . . ?
C10B N5B H5BA 127.1 . . ?
C10B N5B C11B 105.9(10) . . ?
C11B N5B H5BA 127.1 . . ?
N4 N5B C10B 109(3) . . ?
N4 N5B C11B 46(3) . . ?
C18B N6B Ni2 113.2(5) . . ?
C18B N6B C24B 105.3(6) . . ?
C24B N6B Ni2 141.3(5) . . ?
C18B N7B H7B 126.4 . . ?
C18B N7B C19B 107.3(6) . . ?
C19B N7B H7B 126.4 . . ?
C25B N8B Ni2 175.2(6) . . ?
C27B N9B Ni2 171.8(7) . . ?
N1B C1B H1BA 109.3 . . ?
N1B C1B H1BB 109.3 . . ?
N1B C1B C2B 111.4(6) . . ?
H1BA C1B H1BB 108.0 . . ?
C2B C1B H1BA 109.3 . . ?
C2B C1B H1BB 109.3 . . ?
N2B C2B N3B 113.7(7) . . ?
N2B C2B C1B 121.8(7) . . ?
N3B C2B C1B 124.4(6) . . ?
N3B C3B C8B 105.3(7) . . ?
C4B C3B N3B 132.3(8) . . ?
C4B C3B C8B 122.3(8) . . ?
C3B C4B H4B 121.8 . . ?
C5B C4B C3B 116.4(8) . . ?
C5B C4B H4B 121.8 . . ?
C4B C5B H5BB 118.6 . . ?
C4B C5B C6B 122.8(9) . . ?
C6B C5B H5BB 118.6 . . ?
C5B C6B H6B 119.6 . . ?
C7B C6B C5B 120.8(8) . . ?
C7B C6B H6B 119.6 . . ?
C6B C7B H7BA 121.5 . . ?
C8B C7B C6B 117.0(7) . . ?
C8B C7B H7BA 121.5 . . ?
N2B C8B C3B 108.9(6) . . ?
C7B C8B N2B 130.5(7) . . ?
C7B C8B C3B 120.6(7) . . ?
N1B C9B H9BA 110.5 . . ?
N1B C9B H9BB 110.5 . . ?
N1B C9B C10B 106.4(7) . . ?
H9BA C9B H9BB 108.6 . . ?
C10B C9B H9BA 110.5 . . ?
C10B C9B H9BB 110.5 . . ?
N4B C10B C9B 122.0(8) . . ?
N4B C10B N4 100.7(14) . . ?
N5B C10B N4B 114.4(11) . . ?
N5B C10B C9B 123.6(9) . . ?
N5B C10B N4 22.2(10) . . ?
C9B C10B N4 134.5(14) . . ?
N5B C11B C16B 106.0(9) . . ?
C12B C11B N5B 135.1(10) . . ?
C12B C11B C16B 118.8(11) . . ?
N4 C11B N5B 26.4(17) . . ?
N4 C11B C12B 122.4(19) . . ?
N4 C11B C16B 111.8(17) . . ?
C11B C12B H12B 120.6 . . ?
C13B C12B C11B 118.9(9) . . ?
C13B C12B H12B 120.6 . . ?
C12B C13B H13B 119.2 . . ?
C12B C13B C14B 121.7(10) . . ?
C14B C13B H13B 119.2 . . ?
C13B C14B H14B 119.6 . . ?
C15B C14B C13B 120.8(11) . . ?
C15B C14B H14B 119.6 . . ?
C14B C15B H15B 121.3 . . ?
C14B C15B C16B 117.3(8) . . ?
C16B C15B H15B 121.3 . . ?
N4B C16B C11B 106.8(8) . . ?
N4B C16B C15B 130.8(7) . . ?
C15B C16B C11B 122.4(9) . . ?
N1B C17B H17A 110.2 . . ?
N1B C17B H17B 110.2 . . ?
N1B C17B C18B 107.4(7) . . ?
H17A C17B H17B 108.5 . . ?
C18B C17B H17A 110.2 . . ?
C18B C17B H17B 110.2 . . ?
N6B C18B N7B 112.9(7) . . ?
N6B C18B C17B 121.1(8) . . ?
N7B C18B C17B 125.9(7) . . ?
N7B C19B C20B 131.5(7) . . ?
N7B C19B C24B 105.4(7) . . ?
C20B C19B C24B 122.9(7) . . ?
C19B C20B H20B 121.7 . . ?
C21B C20B C19B 116.7(7) . . ?
C21B C20B H20B 121.7 . . ?
C20B C21B H21B 119.2 . . ?
C20B C21B C22B 121.7(7) . . ?
C22B C21B H21B 119.2 . . ?
C21B C22B H22B 119.4 . . ?
C23B C22B C21B 121.1(7) . . ?
C23B C22B H22B 119.4 . . ?
C22B C23B H23B 121.2 . . ?
C22B C23B C24B 117.6(7) . . ?
C24B C23B H23B 121.2 . . ?
N6B C24B C19B 109.2(6) . . ?
C23B C24B N6B 130.8(6) . . ?
C23B C24B C19B 119.9(7) . . ?
N8B C25B C26B 179.2(8) . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
N9B C27B C28B 177.9(11) . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
N5B N4 C10B 49(3) . . ?
N5B N4 C11B 108(4) . . ?
N5B N4 H5B 124.3 . . ?
C10B N4 H5B 124.3 . . ?
C11B N4 C10B 104(2) . . ?
C11B N4 H5B 124.3 . . ?

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
Ni1 N1A C1A C2A -37.3(7) . . . . ?
Ni1 N1A C9A C10A 38.5(7) . . . . ?
Ni1 N1A C17A C18A -8.1(7) . . . . ?
Ni1 N2A C2A C1A 0.4(10) . . . . ?
Ni1 N2A C2A N3A -175.6(7) . . . . ?
Ni1 N2A C8A C3A 173.9(7) . . . . ?
Ni1 N2A C8A C7A -5.4(13) . . . . ?
Ni1 N4A C10A N5A -164.7(5) . . . . ?
Ni1 N4A C10A C9A 11.9(8) . . . . ?
Ni1 N4A C16A C11A 159.2(6) . . . . ?
Ni1 N4A C16A C15A -20.4(12) . . . . ?
Ni1 N6A C18A N7A 175.5(5) . . . . ?
Ni1 N6A C18A C17A -6.0(9) . . . . ?
Ni1 N6A C24A C19A -173.8(6) . . . . ?
Ni1 N6A C24A C23A 5.6(13) . . . . ?
N1A C1A C2A N2A 27.1(11) . . . . ?
N1A C1A C2A N3A -157.5(10) . . . . ?
N1A C9A C10A N4A -36.2(9) . . . . ?
N1A C9A C10A N5A 139.9(7) . . . . ?
N1A C17A C18A N6A 10.1(11) . . . . ?
N1A C17A C18A N7A -171.5(7) . . . . ?
N2A C2A N3A C3A -0.4(13) . . . . ?
N5A C11A C12A C13A -176.7(8) . . . . ?
N5A C11A C16A N4A -1.3(8) . . . . ?
N5A C11A C16A C15A 178.4(6) . . . . ?
N7A C19A C20A C21A -179.5(10) . . . . ?
N7A C19A C24A N6A 0.3(9) . . . . ?
N7A C19A C24A C23A -179.1(7) . . . . ?
C1A N1A C9A C10A 154.4(6) . . . . ?
C1A N1A C17A C18A -124.6(7) . . . . ?
C1A C2A N3A C3A -176.3(10) . . . . ?
C2A N2A C8A C3A -1.7(9) . . . . ?
C2A N2A C8A C7A 179.0(8) . . . . ?
C5A C6A C7A C8A 0.4(12) . . . . ?
C6A C5A C4A C3A 0(2) . . . . ?
C6A C7A C8A N2A 178.9(7) . . . . ?
C6A C7A C8A C3A -0.3(12) . . . . ?
C8A N2A C2A C1A 177.3(8) . . . . ?
C8A N2A C2A N3A 1.3(10) . . . . ?
C8A C3A N3A C2A -0.6(14) . . . . ?
C8A C3A C4A C5A 0(2) . . . . ?
C9A N1A C1A C2A -153.0(7) . . . . ?
C9A N1A C17A C18A 108.5(7) . . . . ?
C10A N4A C16A C11A 0.9(7) . . . . ?
C10A N4A C16A C15A -178.7(7) . . . . ?
C10A N5A C11A C12A 177.7(9) . . . . ?
C10A N5A C11A C16A 1.1(8) . . . . ?
C11A N5A C10A N4A -0.7(8) . . . . ?
C11A N5A C10A C9A -177.2(7) . . . . ?
C11A C12A C13A C14A -0.3(13) . . . . ?
C12A C11A C16A N4A -178.2(7) . . . . ?
C12A C11A C16A C15A 1.4(11) . . . . ?
C12A C13A C14A C15A 0.5(13) . . . . ?
C13A C14A C15A C16A 0.2(11) . . . . ?
C14A C15A C16A N4A 178.4(7) . . . . ?
C14A C15A C16A C11A -1.2(10) . . . . ?
C16A N4A C10A N5A -0.1(8) . . . . ?
C16A N4A C10A C9A 176.5(6) . . . . ?
C16A C11A C12A C13A -0.7(12) . . . . ?
C17A N1A C1A C2A 80.6(8) . . . . ?
C17A N1A C9A C10A -79.5(7) . . . . ?
C18A N6A C24A C19A 0.0(8) . . . . ?
C18A N6A C24A C23A 179.3(7) . . . . ?
C18A N7A C19A C20A 178.4(10) . . . . ?
C18A N7A C19A C24A -0.4(9) . . . . ?
C19A N7A C18A N6A 0.4(9) . . . . ?
C19A N7A C18A C17A -178.2(7) . . . . ?
C19A C20A C21A C22A -0.5(16) . . . . ?
C20A C19A C24A N6A -178.7(8) . . . . ?
C20A C19A C24A C23A 1.9(13) . . . . ?
C20A C21A C22A C23A 1.0(15) . . . . ?
C21A C22A C23A C24A 0.0(11) . . . . ?
C22A C23A C24A N6A 179.3(7) . . . . ?
C22A C23A C24A C19A -1.4(10) . . . . ?
C24A N6A C18A N7A -0.2(8) . . . . ?
C24A N6A C18A C17A 178.3(7) . . . . ?
C24A C19A C20A C21A -0.9(15) . . . . ?
N3A C3A C8A N2A 1.4(12) . . . . ?
N3A C3A C8A C7A -179.2(9) . . . . ?
N3A C3A C4A C5A 179.0(15) . . . . ?
C4A C3A C8A N2A -179.2(13) . . . . ?
C4A C3A C8A C7A 0.1(18) . . . . ?
C4A C3A N3A C2A -179.9(16) . . . . ?
C4A C5A C6A C7A -0.4(19) . . . . ?
Ni2 N1B C1B C2B -12.7(9) . . . . ?
Ni2 N1B C9B C10B -39.7(9) . . . . ?
Ni2 N1B C17B C18B 34.2(9) . . . . ?
Ni2 N2B C2B N3B 168.7(5) . . . . ?
Ni2 N2B C2B C1B -13.8(9) . . . . ?
Ni2 N2B C8B C3B -164.7(6) . . . . ?
Ni2 N2B C8B C7B 15.6(12) . . . . ?
Ni2 N4B C10B N5B -179.9(8) . . . . ?
Ni2 N4B C10B C9B -2.0(12) . . . . ?
Ni2 N4B C10B N4 161.7(12) . . . . ?
Ni2 N4B C16B C11B -173.5(7) . . . . ?
Ni2 N4B C16B C15B 5.4(15) . . . . ?
Ni2 N6B C18B N7B -176.9(6) . . . . ?
Ni2 N6B C18B C17B 7.4(11) . . . . ?
Ni2 N6B C24B C19B 175.5(6) . . . . ?
Ni2 N6B C24B C23B -7.0(13) . . . . ?
N1B C1B C2B N2B 18.5(12) . . . . ?
N1B C1B C2B N3B -164.3(7) . . . . ?
N1B C9B C10B N4B 30.0(13) . . . . ?
N1B C9B C10B N5B -152.2(11) . . . . ?
N1B C9B C10B N4 -127.2(17) . . . . ?
N1B C17B C18B N6B -29.4(13) . . . . ?
N1B C17B C18B N7B 155.5(9) . . . . ?
N3B C3B C4B C5B 179.0(10) . . . . ?
N3B C3B C8B N2B 0.3(8) . . . . ?
N3B C3B C8B C7B -179.9(6) . . . . ?
N4B C10B N4 N5B 131(4) . . . . ?
N4B C10B N4 C11B 30(2) . . . . ?
N5B C10B N4 C11B -101(5) . . . . ?
N5B C11B C12B C13B -179.2(12) . . . . ?
N5B C11B C16B N4B -1.9(11) . . . . ?
N5B C11B C16B C15B 179.1(9) . . . . ?
N5B C11B N4 C10B 50(3) . . . . ?
N7B C19B C20B C21B 175.3(8) . . . . ?
N7B C19B C24B N6B -0.1(8) . . . . ?
N7B C19B C24B C23B -177.9(6) . . . . ?
C1B N1B C9B C10B 77.4(9) . . . . ?
C1B N1B C17B C18B -84.9(9) . . . . ?
C2B N2B C8B C3B 0.5(8) . . . . ?
C2B N2B C8B C7B -179.2(7) . . . . ?
C2B N3B C3B C4B 179.3(10) . . . . ?
C2B N3B C3B C8B -1.0(9) . . . . ?
C3B N3B C2B N2B 1.5(9) . . . . ?
C3B N3B C2B C1B -175.9(8) . . . . ?
C3B C4B C5B C6B 0.8(17) . . . . ?
C4B C3B C8B N2B -179.9(9) . . . . ?
C4B C3B C8B C7B -0.2(12) . . . . ?
C4B C5B C6B C7B 0.0(16) . . . . ?
C5B C6B C7B C8B -0.8(12) . . . . ?
C6B C7B C8B N2B -179.4(7) . . . . ?
C6B C7B C8B C3B 1.0(10) . . . . ?
C8B N2B C2B N3B -1.2(8) . . . . ?
C8B N2B C2B C1B 176.2(7) . . . . ?
C8B C3B C4B C5B -0.7(15) . . . . ?
C9B N1B C1B C2B -128.5(8) . . . . ?
C9B N1B C17B C18B 150.0(8) . . . . ?
C9B C10B N4 N5B -69(4) . . . . ?
C9B C10B N4 C11B -170.1(15) . . . . ?
C10B N4B C16B C11B -1.9(9) . . . . ?
C10B N4B C16B C15B 177.0(9) . . . . ?
C10B N5B C11B C12B -173.2(13) . . . . ?
C10B N5B C11B C16B 5.1(12) . . . . ?
C10B N5B C11B N4 -102(4) . . . . ?
C10B N5B N4 C11B 94(3) . . . . ?
C11B N5B C10B N4B -6.8(14) . . . . ?
C11B N5B C10B C9B 175.3(10) . . . . ?
C11B N5B C10B N4 48(4) . . . . ?
C11B N5B N4 C10B -94(3) . . . . ?
C11B C12B C13B C14B -1.5(17) . . . . ?
C12B C11B C16B N4B 176.7(9) . . . . ?
C12B C11B C16B C15B -2.3(14) . . . . ?
C12B C11B N4 N5B 128(3) . . . . ?
C12B C11B N4 C10B 178.1(12) . . . . ?
C12B C13B C14B C15B -0.1(15) . . . . ?
C13B C14B C15B C16B 0.5(13) . . . . ?
C14B C15B C16B N4B -178.0(8) . . . . ?
C14B C15B C16B C11B 0.7(12) . . . . ?
C16B N4B C10B N5B 5.6(12) . . . . ?
C16B N4B C10B C9B -176.4(9) . . . . ?
C16B N4B C10B N4 -12.8(13) . . . . ?
C16B C11B C12B C13B 2.7(16) . . . . ?
C16B C11B N4 N5B -82(4) . . . . ?
C16B C11B N4 C10B -32(2) . . . . ?
C17B N1B C1B C2B 106.0(8) . . . . ?
C17B N1B C9B C10B -156.5(8) . . . . ?
C18B N6B C24B C19B 0.1(8) . . . . ?
C18B N6B C24B C23B 177.5(8) . . . . ?
C18B N7B C19B C20B -174.4(8) . . . . ?
C18B N7B C19B C24B 0.1(9) . . . . ?
C19B N7B C18B N6B 0.0(10) . . . . ?
C19B N7B C18B C17B 175.4(9) . . . . ?
C19B C20B C21B C22B 0.2(11) . . . . ?
C20B C19B C24B N6B 175.0(7) . . . . ?
C20B C19B C24B C23B -2.8(11) . . . . ?
C20B C21B C22B C23B -1.0(12) . . . . ?
C21B C22B C23B C24B -0.1(10) . . . . ?
C22B C23B C24B N6B -175.4(7) . . . . ?
C22B C23B C24B C19B 1.9(10) . . . . ?
C24B N6B C18B N7B 0.0(10) . . . . ?
C24B N6B C18B C17B -175.7(8) . . . . ?
C24B C19B C20B C21B 1.7(11) . . . . ?
N4 N5B C10B N4B -55(4) . . . . ?
N4 N5B C10B C9B 127(4) . . . . ?
N4 N5B C11B C12B -71(4) . . . . ?
N4 N5B C11B C16B 107(4) . . . . ?
N4 C11B C12B C13B 151(2) . . . . ?
N4 C11B C16B N4B 25(2) . . . . ?
N4 C11B C16B C15B -154(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 143.4 81.4 ?
2 0.421 0.370 0.321 76.1 29.3 ?
3 0.579 0.630 0.679 76.1 28.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cat4
_database_code_depnum_ccdc_archive 'CCDC 2400613'
loop_
_audit_author_name
_audit_author_address
'Tanmoy Kumar Ghosh'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_Cat4                
;
PROBLEM:  Atom C6        (Anion/Solvent) ADP max/min Ratio        5.2 prolat           
RESPONSE: This alert comes from the overall poor diffraction quality
of the crystal.
;
# end Validation Reply Form

_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C28 H27 N9 Ni), 8(B F4), 4(C2 H3 N), C4 H6 N'
_chemical_formula_sum            'C124 H126 B8 F32 N41 Ni4'
_chemical_formula_weight         3119.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   73.099(3)
_cell_length_b                   19.0547(6)
_cell_length_c                   19.8088(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27591.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9119.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             12776
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       97
_diffrn_reflns_limit_h_min       -97
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            116287
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                14088
_reflns_number_total             16061
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.954
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.273(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         16061
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.057
_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)+(0.0949P)²+206.4632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.727(19)
 0.273(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1A(HC,HD), C9A(HI,HJ), C17A(HO,HP), C1B(H4,H5), C9B(H10,H11), C17B(H16,H17)
3.b Aromatic/amide H refined with riding coordinates:
 N3A(H), N5A(HA), N7A(HB), C4A(HE), C5A(HF), C6A(HG), C7A(HH), C12A(HK),
 C13A(HL), C14A(HM), C15A(HN), C20A(HQ), C21A(HR), C22A(HS), C23A(HT), N3B(H1),
 N5B(H2), N7B(H3), C4B(H6), C5B(H7), C6B(H8), C7B(H9), C12B(H12), C13B(H13),
 C14B(H14), C15B(H15), C20B(H18), C21B(H19), C22B(H20), C23B(H21)
3.c Idealised Me refined as rotating group:
 C26A(HU,HV,HW), C28A(HX,HY,HZ), C26B(H22,H23,H24), C28B(H25,H26,H27), C2(H28,
 H29,H30), C4(H31,H32,H33), C6(H6A,H6B,H6C)
;
_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
Ni1 Ni 0.32215(2) 0.15079(4) 0.48888(4) 0.02053(17) Uani 1 1 d . . . . .
N1A N 0.29328(7) 0.1331(3) 0.4671(3) 0.0264(12) Uani 1 1 d . . . . .
N2A N 0.32448(8) 0.1083(3) 0.3934(3) 0.0237(11) Uani 1 1 d . . . . .
N3A N 0.30994(9) 0.0699(3) 0.3016(3) 0.0326(13) Uani 1 1 d . . . . .
H H 0.301110 0.060354 0.274420 0.039 Uiso 1 1 calc R U . . .
N4A N 0.30993(8) 0.1940(3) 0.5728(3) 0.0270(12) Uani 1 1 d . . . . .
N5A N 0.28507(11) 0.2435(5) 0.6151(4) 0.057(2) Uani 1 1 d . . . . .
HA H 0.274073 0.259408 0.617449 0.068 Uiso 1 1 calc R U . . .
N6A N 0.32021(7) 0.0522(3) 0.5297(3) 0.0237(11) Uani 1 1 d . . . . .
N7A N 0.30251(8) -0.0387(3) 0.5530(3) 0.0276(12) Uani 1 1 d . . . . .
HB H 0.292872 -0.064525 0.555041 0.033 Uiso 1 1 calc R U . . .
N8A N 0.34907(8) 0.1688(3) 0.5115(3) 0.0252(11) Uani 1 1 d . . . . .
N9A N 0.32130(9) 0.2535(3) 0.4466(3) 0.0299(13) Uani 1 1 d . . . . .
C1A C 0.29118(10) 0.1274(4) 0.3929(4) 0.0331(16) Uani 1 1 d . . . . .
HC H 0.288268 0.173048 0.374071 0.040 Uiso 1 1 calc R U . . .
HD H 0.281245 0.095519 0.382247 0.040 Uiso 1 1 calc R U . . .
C2A C 0.30849(9) 0.1010(3) 0.3634(4) 0.0270(14) Uani 1 1 d . . . . .
C3A C 0.32847(10) 0.0564(3) 0.2910(4) 0.0280(14) Uani 1 1 d . . . . .
C4A C 0.33762(11) 0.0264(4) 0.2368(4) 0.0341(15) Uani 1 1 d . . . . .
HE H 0.331468 0.010552 0.198647 0.041 Uiso 1 1 calc R U . . .
C5A C 0.35642(10) 0.0215(3) 0.2428(4) 0.0306(14) Uani 1 1 d . . . . .
HF H 0.363084 0.001515 0.207786 0.037 Uiso 1 1 calc R U . . .
C6A C 0.36570(10) 0.0456(3) 0.2995(3) 0.0282(14) Uani 1 1 d . . . . .
HG H 0.378381 0.042048 0.301208 0.034 Uiso 1 1 calc R U . . .
C7A C 0.35629(9) 0.0749(3) 0.3541(4) 0.0277(14) Uani 1 1 d . . . . .
HH H 0.362424 0.090201 0.392477 0.033 Uiso 1 1 calc R U . . .
C8A C 0.33740(9) 0.0803(3) 0.3486(3) 0.0230(12) Uani 1 1 d . . . . .
C9A C 0.28364(10) 0.1943(4) 0.4961(4) 0.0306(15) Uani 1 1 d . . . . .
HI H 0.270824 0.183376 0.503287 0.037 Uiso 1 1 calc R U . . .
HJ H 0.284461 0.234177 0.465799 0.037 Uiso 1 1 calc R U . . .
C10A C 0.29286(10) 0.2106(4) 0.5622(4) 0.0315(15) Uani 1 1 d . . . . .
C11A C 0.29851(14) 0.2466(6) 0.6654(5) 0.056(3) Uani 1 1 d . . . . .
C12A C 0.29827(17) 0.2745(9) 0.7308(6) 0.095(5) Uani 1 1 d . . . . .
HK H 0.287947 0.295935 0.748909 0.114 Uiso 1 1 calc R U . . .
C13A C 0.31424(17) 0.2682(8) 0.7661(6) 0.082(4) Uani 1 1 d . . . . .
HL H 0.314851 0.287570 0.809144 0.099 Uiso 1 1 calc R U . . .
C14A C 0.32920(12) 0.2351(5) 0.7416(5) 0.048(2) Uani 1 1 d . . . . .
HM H 0.339438 0.230187 0.769110 0.058 Uiso 1 1 calc R U . . .
C15A C 0.32968(10) 0.2083(4) 0.6767(4) 0.0324(15) Uani 1 1 d . . . . .
HN H 0.340116 0.186812 0.659542 0.039 Uiso 1 1 calc R U . . .
C16A C 0.31384(11) 0.2149(4) 0.6384(4) 0.0325(15) Uani 1 1 d . . . . .
C17A C 0.28735(10) 0.0675(4) 0.5023(4) 0.0343(17) Uani 1 1 d . . . . .
HO H 0.279520 0.079443 0.540079 0.041 Uiso 1 1 calc R U . . .
HP H 0.280353 0.038482 0.471353 0.041 Uiso 1 1 calc R U . . .
C18A C 0.30357(9) 0.0273(3) 0.5271(4) 0.0265(14) Uani 1 1 d . . . . .
C19A C 0.31985(9) -0.0567(3) 0.5754(3) 0.0224(12) Uani 1 1 d . . . . .
C20A C 0.32637(11) -0.1159(3) 0.6078(4) 0.0312(15) Uani 1 1 d . . . . .
HQ H 0.318819 -0.153676 0.618253 0.037 Uiso 1 1 calc R U . . .
C21A C 0.34463(10) -0.1156(4) 0.6236(4) 0.0313(15) Uani 1 1 d . . . . .
HR H 0.349720 -0.155207 0.643623 0.038 Uiso 1 1 calc R U . . .
C22A C 0.35582(10) -0.0578(4) 0.6107(4) 0.0310(15) Uani 1 1 d . . . . .
HS H 0.368042 -0.059113 0.623709 0.037 Uiso 1 1 calc R U . . .
C23A C 0.34911(9) 0.0011(4) 0.5791(4) 0.0268(13) Uani 1 1 d . . . . .
HT H 0.356629 0.039449 0.570388 0.032 Uiso 1 1 calc R U . . .
C24A C 0.33088(9) 0.0017(3) 0.5605(3) 0.0224(12) Uani 1 1 d . . . . .
C25A C 0.36356(9) 0.1830(3) 0.5278(3) 0.0263(13) Uani 1 1 d . . . . .
C26A C 0.38219(9) 0.2006(4) 0.5503(5) 0.0374(17) Uani 1 1 d . . . . .
HU H 0.390929 0.180392 0.519790 0.056 Uiso 1 1 calc R U . . .
HV H 0.384147 0.182132 0.594850 0.056 Uiso 1 1 calc R U . . .
HW H 0.383653 0.250631 0.551052 0.056 Uiso 1 1 calc R U . . .
C27A C 0.32119(11) 0.3117(4) 0.4326(4) 0.0327(15) Uani 1 1 d . . . . .
C28A C 0.32081(14) 0.3858(4) 0.4126(5) 0.048(2) Uani 1 1 d . . . . .
HX H 0.319567 0.389064 0.364473 0.071 Uiso 1 1 calc R U . . .
HY H 0.331976 0.408084 0.426373 0.071 Uiso 1 1 calc R U . . .
HZ H 0.310627 0.408662 0.433895 0.071 Uiso 1 1 calc R U . . .
Ni2 Ni 0.31683(2) 0.62636(4) 0.51320(4) 0.02120(18) Uani 1 1 d . . . . .
N1B N 0.28802(7) 0.6495(3) 0.5344(3) 0.0257(11) Uani 1 1 d . . . . .
N2B N 0.30386(8) 0.5813(3) 0.4304(3) 0.0271(12) Uani 1 1 d . . . . .
N3B N 0.27829(9) 0.5317(4) 0.3936(4) 0.0430(17) Uani 1 1 d . . . . .
H1 H 0.267155 0.517137 0.392897 0.052 Uiso 1 1 calc R U . . .
N4B N 0.31573(7) 0.7244(3) 0.4724(3) 0.0241(11) Uani 1 1 d . . . . .
N5B N 0.29932(8) 0.8209(3) 0.4531(3) 0.0304(13) Uani 1 1 d . . . . .
H2 H 0.289999 0.848419 0.451255 0.036 Uiso 1 1 calc R U . . .
N6B N 0.31980(7) 0.6689(3) 0.6087(3) 0.0235(11) Uani 1 1 d . . . . .
N7B N 0.30580(8) 0.7157(3) 0.6971(3) 0.0300(13) Uani 1 1 d . . . . .
H3 H 0.297069 0.730345 0.722583 0.036 Uiso 1 1 calc R U . . .
N8B N 0.34382(8) 0.6066(3) 0.4895(3) 0.0280(12) Uani 1 1 d . . . . .
N9B N 0.31574(8) 0.5252(3) 0.5591(3) 0.0294(13) Uani 1 1 d . . . . .
C1B C 0.27782(9) 0.5879(4) 0.5097(4) 0.0292(14) Uani 1 1 d . . . . .
H4 H 0.265066 0.599693 0.502477 0.035 Uiso 1 1 calc R U . . .
H5 H 0.278491 0.549817 0.542148 0.035 Uiso 1 1 calc R U . . .
C2B C 0.28669(9) 0.5668(4) 0.4443(4) 0.0283(14) Uani 1 1 d . . . . .
C3B C 0.29091(12) 0.5242(5) 0.3441(4) 0.044(2) Uani 1 1 d . . . . .
C4B C 0.28999(15) 0.4904(7) 0.2809(5) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.279643 0.466139 0.266644 0.081 Uiso 1 1 calc R U . . .
C5B C 0.30554(18) 0.4959(8) 0.2415(6) 0.083(4) Uani 1 1 d . . . . .
H7 H 0.305220 0.477831 0.197901 0.099 Uiso 1 1 calc R U . . .
C6B C 0.32147(15) 0.5267(7) 0.2636(5) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.331703 0.526408 0.235726 0.082 Uiso 1 1 calc R U . . .
C7B C 0.32259(12) 0.5578(5) 0.3262(4) 0.0434(19) Uani 1 1 d . . . . .
H9 H 0.333254 0.579711 0.340770 0.052 Uiso 1 1 calc R U . . .
C8B C 0.30705(10) 0.5551(4) 0.3664(4) 0.0325(15) Uani 1 1 d . . . . .
C9B C 0.28271(9) 0.7138(4) 0.4958(4) 0.0321(16) Uani 1 1 d . . . . .
H10 H 0.275802 0.700375 0.455985 0.039 Uiso 1 1 calc R U . . .
H11 H 0.274979 0.743308 0.523609 0.039 Uiso 1 1 calc R U . . .
C10B C 0.29937(9) 0.7537(3) 0.4750(3) 0.0253(13) Uani 1 1 d . . . . .
C11B C 0.31694(9) 0.8371(3) 0.4343(4) 0.0235(13) Uani 1 1 d . . . . .
C12B C 0.32454(11) 0.8974(3) 0.4053(4) 0.0310(15) Uani 1 1 d . . . . .
H12 H 0.317625 0.937392 0.396566 0.037 Uiso 1 1 calc R U . . .
C13B C 0.34279(12) 0.8938(4) 0.3905(4) 0.0340(16) Uani 1 1 d . . . . .
H13 H 0.348503 0.933307 0.372798 0.041 Uiso 1 1 calc R U . . .
C14B C 0.35318(10) 0.8336(4) 0.4008(4) 0.0324(16) Uani 1 1 d . . . . .
H14 H 0.365466 0.833600 0.388596 0.039 Uiso 1 1 calc R U . . .
C15B C 0.34566(9) 0.7741(4) 0.4285(4) 0.0277(14) Uani 1 1 d . . . . .
H15 H 0.352642 0.733925 0.435538 0.033 Uiso 1 1 calc R U . . .
C16B C 0.32727(9) 0.7761(3) 0.4457(3) 0.0233(12) Uani 1 1 d . . . . .
C17B C 0.28595(9) 0.6605(4) 0.6083(4) 0.0342(16) Uani 1 1 d . . . . .
H16 H 0.282045 0.617228 0.629733 0.041 Uiso 1 1 calc R U . . .
H17 H 0.276730 0.696055 0.616824 0.041 Uiso 1 1 calc R U . . .
C18B C 0.30388(9) 0.6834(3) 0.6370(4) 0.0254(13) Uani 1 1 d . . . . .
C19B C 0.32400(9) 0.7212(3) 0.7101(4) 0.0258(13) Uani 1 1 d . . . . .
C20B C 0.33366(10) 0.7491(4) 0.7637(4) 0.0325(15) Uani 1 1 d . . . . .
H18 H 0.327604 0.770215 0.799674 0.039 Uiso 1 1 calc R U . . .
C21B C 0.35233(10) 0.7451(4) 0.7626(4) 0.0322(15) Uani 1 1 d . . . . .
H19 H 0.359027 0.762052 0.799087 0.039 Uiso 1 1 calc R U . . .
C22B C 0.36149(10) 0.7159(4) 0.7073(4) 0.0324(15) Uani 1 1 d . . . . .
H20 H 0.374197 0.713723 0.707688 0.039 Uiso 1 1 calc R U . . .
C23B C 0.35200(9) 0.6902(3) 0.6521(4) 0.0264(14) Uani 1 1 d . . . . .
H21 H 0.358173 0.671501 0.615199 0.032 Uiso 1 1 calc R U . . .
C24B C 0.33312(9) 0.6929(3) 0.6534(3) 0.0233(13) Uani 1 1 d . . . . .
C25B C 0.35864(10) 0.5938(3) 0.4781(4) 0.0290(14) Uani 1 1 d . . . . .
C26B C 0.37787(11) 0.5794(4) 0.4645(5) 0.0398(18) Uani 1 1 d . . . . .
H22 H 0.380094 0.582490 0.416874 0.060 Uiso 1 1 calc R U . . .
H23 H 0.380846 0.533022 0.480049 0.060 Uiso 1 1 calc R U . . .
H24 H 0.385338 0.613070 0.487750 0.060 Uiso 1 1 calc R U . . .
C27B C 0.31659(11) 0.4696(4) 0.5777(4) 0.0338(16) Uani 1 1 d . . . . .
C28B C 0.31755(15) 0.3973(4) 0.6026(6) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.309677 0.367961 0.575953 0.083 Uiso 1 1 calc R U . . .
H26 H 0.313709 0.395850 0.648906 0.083 Uiso 1 1 calc R U . . .
H27 H 0.329912 0.380570 0.599190 0.083 Uiso 1 1 calc R U . . .
F1 F 0.28331(9) 0.8399(4) 0.6192(5) 0.092(3) Uani 1 1 d . . . . .
F2 F 0.26663(11) 0.9303(5) 0.5850(7) 0.125(4) Uani 1 1 d . . . . .
F3 F 0.25751(17) 0.8778(8) 0.6762(6) 0.143(5) Uani 1 1 d . . . . .
F4 F 0.25488(9) 0.8245(4) 0.5793(5) 0.088(2) Uani 1 1 d . . . . .
B1 B 0.26653(7) 0.8657(3) 0.6113(3) 0.0087(10) Uiso 1 1 d . . . . .
F5 F 0.25813(7) 0.9839(3) 0.3531(3) 0.0555(14) Uani 1 1 d . . . . .
F6 F 0.28682(12) 0.9531(6) 0.3742(7) 0.142(5) Uani 1 1 d . . . . .
F7 F 0.27123(15) 0.8851(4) 0.3120(4) 0.106(3) Uani 1 1 d . . . . .
F8 F 0.26416(13) 0.8925(5) 0.4197(5) 0.114(4) Uani 1 1 d . . . . .
B2 B 0.26880(7) 0.9289(3) 0.3713(3) 0.0105(10) Uiso 1 1 d . . . . .
F9 F 0.25911(7) 0.3321(3) 0.5448(3) 0.0566(15) Uani 1 1 d . . . . .
F10 F 0.25542(9) 0.4296(4) 0.4809(4) 0.087(3) Uani 1 1 d . . . . .
F11 F 0.27823(11) 0.4243(4) 0.5535(7) 0.128(4) Uani 1 1 d . . . . .
F12 F 0.28010(12) 0.3597(4) 0.4679(6) 0.131(5) Uani 1 1 d . . . . .
B3 B 0.26732(14) 0.3826(6) 0.5029(8) 0.061(3) Uani 1 1 d . . . . .
F13 F 0.35684(9) 0.3408(3) 0.5415(4) 0.078(2) Uani 1 1 d . . . . .
F14 F 0.38494(11) 0.3774(5) 0.5485(7) 0.137(5) Uani 1 1 d . . . . .
F15 F 0.36432(17) 0.4526(4) 0.5698(5) 0.118(3) Uani 1 1 d . . . . .
F16 F 0.3643(2) 0.4208(6) 0.4665(5) 0.183(7) Uani 1 1 d . . . . .
B4 B 0.36826(16) 0.3953(6) 0.5276(8) 0.062(4) Uani 1 1 d . . . . .
N1 N 0.21730(13) -0.0168(5) 0.7084(4) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.22984(15) 0.0137(5) 0.6964(5) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.24625(15) 0.0547(6) 0.6795(7) 0.072(3) Uani 1 1 d . . . . .
H28 H 0.252036 0.034850 0.640387 0.107 Uiso 1 1 calc R U . . .
H29 H 0.254610 0.053733 0.716827 0.107 Uiso 1 1 calc R U . . .
H30 H 0.242817 0.102384 0.670145 0.107 Uiso 1 1 calc R U . . .
N2 N 0.250000 0.250000 0.6993(6) 0.059(3) Uani 1 2 d S T P . .
C3 C 0.2575(2) 0.2286(10) 0.7538(10) 0.110(5) Uani 1 1 d . . . . .
C4 C 0.2664(4) 0.2122(16) 0.8227(11) 0.196(13) Uani 1 1 d . . . . .
H31 H 0.268878 0.255320 0.846106 0.295 Uiso 1 1 calc R U . . .
H32 H 0.277660 0.187268 0.815645 0.295 Uiso 1 1 calc R U . . .
H33 H 0.258244 0.183942 0.849106 0.295 Uiso 1 1 calc R U . . .
N3 N 0.2161(2) 0.2192(7) 0.3026(8) 0.147(8) Uani 1 1 d . . . . .
C5 C 0.2280(3) 0.1856(8) 0.3148(8) 0.107(6) Uani 1 1 d . . . . .
C6 C 0.2462(4) 0.1446(12) 0.322(2) 0.28(2) Uani 1 1 d . . . . .
H6A H 0.254221 0.157131 0.285549 0.420 Uiso 1 1 calc R U . . .
H6B H 0.243712 0.095096 0.320166 0.420 Uiso 1 1 calc R U . . .
H6C H 0.251806 0.156014 0.364179 0.420 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
Ni1 N1A 2.180(5) . ?
Ni1 N2A 2.065(6) . ?
Ni1 N4A 2.059(6) . ?
Ni1 N6A 2.050(5) . ?
Ni1 N8A 2.047(6) . ?
Ni1 N9A 2.130(6) . ?
N1A C1A 1.480(9) . ?
N1A C9A 1.479(9) . ?
N1A C17A 1.495(9) . ?
N2A C2A 1.319(9) . ?
N2A C8A 1.402(9) . ?
N3A H 0.8600 . ?
N3A C2A 1.363(9) . ?
N3A C3A 1.395(10) . ?
N4A C10A 1.304(9) . ?
N4A C16A 1.388(10) . ?
N5A HA 0.8600 . ?
N5A C10A 1.348(10) . ?
N5A C11A 1.401(12) . ?
N6A C18A 1.307(8) . ?
N6A C24A 1.380(8) . ?
N7A HB 0.8600 . ?
N7A C18A 1.361(8) . ?
N7A C19A 1.386(8) . ?
N8A C25A 1.140(9) . ?
N9A C27A 1.143(10) . ?
C1A HC 0.9700 . ?
C1A HD 0.9700 . ?
C1A C2A 1.483(10) . ?
C3A C4A 1.387(10) . ?
C3A C8A 1.392(9) . ?
C4A HE 0.9300 . ?
C4A C5A 1.383(11) . ?
C5A HF 0.9300 . ?
C5A C6A 1.389(10) . ?
C6A HG 0.9300 . ?
C6A C7A 1.398(10) . ?
C7A HH 0.9300 . ?
C7A C8A 1.389(10) . ?
C9A HI 0.9700 . ?
C9A HJ 0.9700 . ?
C9A C10A 1.505(10) . ?
C11A C12A 1.401(14) . ?
C11A C16A 1.381(12) . ?
C12A HK 0.9300 . ?
C12A C13A 1.367(16) . ?
C13A HL 0.9300 . ?
C13A C14A 1.353(14) . ?
C14A HM 0.9300 . ?
C14A C15A 1.384(12) . ?
C15A HN 0.9300 . ?
C15A C16A 1.391(11) . ?
C17A HO 0.9700 . ?
C17A HP 0.9700 . ?
C17A C18A 1.494(9) . ?
C19A C20A 1.383(9) . ?
C19A C24A 1.406(9) . ?
C20A HQ 0.9300 . ?
C20A C21A 1.371(11) . ?
C21A HR 0.9300 . ?
C21A C22A 1.396(10) . ?
C22A HS 0.9300 . ?
C22A C23A 1.376(9) . ?
C23A HT 0.9300 . ?
C23A C24A 1.383(9) . ?
C25A C26A 1.472(9) . ?
C26A HU 0.9600 . ?
C26A HV 0.9600 . ?
C26A HW 0.9600 . ?
C27A C28A 1.466(11) . ?
C28A HX 0.9600 . ?
C28A HY 0.9600 . ?
C28A HZ 0.9600 . ?
Ni2 N1B 2.192(5) . ?
Ni2 N2B 2.080(6) . ?
Ni2 N4B 2.036(6) . ?
Ni2 N6B 2.069(6) . ?
Ni2 N8B 2.063(6) . ?
Ni2 N9B 2.132(6) . ?
N1B C1B 1.474(8) . ?
N1B C9B 1.496(9) . ?
N1B C17B 1.487(10) . ?
N2B C2B 1.315(9) . ?
N2B C8B 1.382(9) . ?
N3B H1 0.8600 . ?
N3B C2B 1.354(10) . ?
N3B C3B 1.354(11) . ?
N4B C10B 1.321(8) . ?
N4B C16B 1.402(9) . ?
N5B H2 0.8600 . ?
N5B C10B 1.352(9) . ?
N5B C11B 1.376(8) . ?
N6B C18B 1.322(8) . ?
N6B C24B 1.393(9) . ?
N7B H3 0.8600 . ?
N7B C18B 1.347(9) . ?
N7B C19B 1.359(9) . ?
N8B C25B 1.132(9) . ?
N9B C27B 1.123(10) . ?
C1B H4 0.9700 . ?
C1B H5 0.9700 . ?
C1B C2B 1.503(10) . ?
C3B C4B 1.409(12) . ?
C3B C8B 1.391(12) . ?
C4B H6 0.9300 . ?
C4B C5B 1.383(18) . ?
C5B H7 0.9300 . ?
C5B C6B 1.375(18) . ?
C6B H8 0.9300 . ?
C6B C7B 1.376(14) . ?
C7B H9 0.9300 . ?
C7B C8B 1.389(11) . ?
C9B H10 0.9700 . ?
C9B H11 0.9700 . ?
C9B C10B 1.494(9) . ?
C11B C12B 1.400(9) . ?
C11B C16B 1.404(9) . ?
C12B H12 0.9300 . ?
C12B C13B 1.367(12) . ?
C13B H13 0.9300 . ?
C13B C14B 1.390(11) . ?
C14B H14 0.9300 . ?
C14B C15B 1.375(10) . ?
C15B H15 0.9300 . ?
C15B C16B 1.387(10) . ?
C17B H16 0.9700 . ?
C17B H17 0.9700 . ?
C17B C18B 1.494(10) . ?
C19B C20B 1.382(11) . ?
C19B C24B 1.414(9) . ?
C20B H18 0.9300 . ?
C20B C21B 1.367(10) . ?
C21B H19 0.9300 . ?
C21B C22B 1.399(11) . ?
C22B H20 0.9300 . ?
C22B C23B 1.385(10) . ?
C23B H21 0.9300 . ?
C23B C24B 1.381(9) . ?
C25B C26B 1.458(10) . ?
C26B H22 0.9600 . ?
C26B H23 0.9600 . ?
C26B H24 0.9600 . ?
C27B C28B 1.466(11) . ?
C28B H25 0.9600 . ?
C28B H26 0.9600 . ?
C28B H27 0.9600 . ?
F1 B1 1.331(8) . ?
F2 B1 1.337(11) . ?
F3 B1 1.463(12) . ?
F4 B1 1.321(9) . ?
F5 B2 1.356(7) . ?
F6 B2 1.397(10) . ?
F7 B2 1.452(9) . ?
F8 B2 1.230(10) . ?
F9 B3 1.407(12) . ?
F10 B3 1.322(12) . ?
F11 B3 1.506(18) . ?
F12 B3 1.242(14) . ?
F13 B4 1.360(13) . ?
F14 B4 1.332(14) . ?
F15 B4 1.406(16) . ?
F16 B4 1.336(17) . ?
N1 C1 1.111(13) . ?
C1 C2 1.471(14) . ?
C2 H28 0.9600 . ?
C2 H29 0.9600 . ?
C2 H30 0.9600 . ?
N2 C3 1.28(2) 14 ?
N2 C3 1.28(2) . ?
C3 C3 1.37(3) 14 ?
C3 C4 1.54(3) . ?
C4 H31 0.9600 . ?
C4 H32 0.9600 . ?
C4 H33 0.9600 . ?
N3 C5 1.109(16) . ?
C5 C6 1.55(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ni1 N1A 80.6(2) . . ?
N2A Ni1 N9A 90.2(2) . . ?
N4A Ni1 N1A 78.6(2) . . ?
N4A Ni1 N2A 158.8(2) . . ?
N4A Ni1 N9A 86.4(2) . . ?
N6A Ni1 N1A 82.5(2) . . ?
N6A Ni1 N2A 90.4(2) . . ?
N6A Ni1 N4A 91.0(2) . . ?
N6A Ni1 N9A 174.4(2) . . ?
N8A Ni1 N1A 178.6(2) . . ?
N8A Ni1 N2A 100.8(2) . . ?
N8A Ni1 N4A 100.0(2) . . ?
N8A Ni1 N6A 97.7(2) . . ?
N8A Ni1 N9A 87.7(2) . . ?
N9A Ni1 N1A 92.1(2) . . ?
C1A N1A Ni1 108.0(4) . . ?
C1A N1A C17A 111.8(6) . . ?
C9A N1A Ni1 105.2(4) . . ?
C9A N1A C1A 113.1(5) . . ?
C9A N1A C17A 109.9(6) . . ?
C17A N1A Ni1 108.5(4) . . ?
C2A N2A Ni1 112.4(5) . . ?
C2A N2A C8A 105.8(6) . . ?
C8A N2A Ni1 141.7(4) . . ?
C2A N3A H 126.5 . . ?
C2A N3A C3A 106.9(6) . . ?
C3A N3A H 126.5 . . ?
C10A N4A Ni1 112.4(5) . . ?
C10A N4A C16A 106.2(6) . . ?
C16A N4A Ni1 141.3(5) . . ?
C10A N5A HA 127.0 . . ?
C10A N5A C11A 106.0(7) . . ?
C11A N5A HA 127.0 . . ?
C18A N6A Ni1 112.4(4) . . ?
C18A N6A C24A 106.9(5) . . ?
C24A N6A Ni1 140.7(4) . . ?
C18A N7A HB 126.4 . . ?
C18A N7A C19A 107.3(5) . . ?
C19A N7A HB 126.4 . . ?
C25A N8A Ni1 174.3(6) . . ?
C27A N9A Ni1 170.8(6) . . ?
N1A C1A HC 109.9 . . ?
N1A C1A HD 109.9 . . ?
N1A C1A C2A 109.1(5) . . ?
HC C1A HD 108.3 . . ?
C2A C1A HC 109.9 . . ?
C2A C1A HD 109.9 . . ?
N2A C2A N3A 112.4(6) . . ?
N2A C2A C1A 122.9(6) . . ?
N3A C2A C1A 124.6(6) . . ?
C4A C3A N3A 131.4(7) . . ?
C4A C3A C8A 122.9(7) . . ?
C8A C3A N3A 105.7(6) . . ?
C3A C4A HE 121.9 . . ?
C5A C4A C3A 116.1(7) . . ?
C5A C4A HE 121.9 . . ?
C4A C5A HF 118.9 . . ?
C4A C5A C6A 122.2(7) . . ?
C6A C5A HF 118.9 . . ?
C5A C6A HG 119.5 . . ?
C5A C6A C7A 121.1(7) . . ?
C7A C6A HG 119.5 . . ?
C6A C7A HH 121.4 . . ?
C8A C7A C6A 117.3(6) . . ?
C8A C7A HH 121.4 . . ?
C3A C8A N2A 109.1(6) . . ?
C7A C8A N2A 130.4(6) . . ?
C7A C8A C3A 120.4(6) . . ?
N1A C9A HI 110.4 . . ?
N1A C9A HJ 110.4 . . ?
N1A C9A C10A 106.7(5) . . ?
HI C9A HJ 108.6 . . ?
C10A C9A HI 110.4 . . ?
C10A C9A HJ 110.4 . . ?
N4A C10A N5A 113.0(7) . . ?
N4A C10A C9A 121.3(6) . . ?
N5A C10A C9A 125.7(7) . . ?
C12A C11A N5A 131.7(9) . . ?
C16A C11A N5A 106.0(8) . . ?
C16A C11A C12A 122.3(9) . . ?
C11A C12A HK 122.3 . . ?
C13A C12A C11A 115.4(10) . . ?
C13A C12A HK 122.3 . . ?
C12A C13A HL 118.4 . . ?
C14A C13A C12A 123.2(10) . . ?
C14A C13A HL 118.4 . . ?
C13A C14A HM 119.1 . . ?
C13A C14A C15A 121.7(8) . . ?
C15A C14A HM 119.1 . . ?
C14A C15A HN 121.5 . . ?
C14A C15A C16A 116.9(7) . . ?
C16A C15A HN 121.5 . . ?
N4A C16A C15A 131.0(7) . . ?
C11A C16A N4A 108.7(7) . . ?
C11A C16A C15A 120.3(7) . . ?
N1A C17A HO 109.5 . . ?
N1A C17A HP 109.5 . . ?
HO C17A HP 108.1 . . ?
C18A C17A N1A 110.6(6) . . ?
C18A C17A HO 109.5 . . ?
C18A C17A HP 109.5 . . ?
N6A C18A N7A 111.9(6) . . ?
N6A C18A C17A 124.5(6) . . ?
N7A C18A C17A 123.5(6) . . ?
N7A C19A C24A 105.2(5) . . ?
C20A C19A N7A 131.7(6) . . ?
C20A C19A C24A 123.1(6) . . ?
C19A C20A HQ 122.0 . . ?
C21A C20A C19A 116.0(6) . . ?
C21A C20A HQ 122.0 . . ?
C20A C21A HR 118.9 . . ?
C20A C21A C22A 122.2(6) . . ?
C22A C21A HR 118.9 . . ?
C21A C22A HS 119.4 . . ?
C23A C22A C21A 121.2(7) . . ?
C23A C22A HS 119.4 . . ?
C22A C23A HT 120.9 . . ?
C22A C23A C24A 118.2(6) . . ?
C24A C23A HT 120.9 . . ?
N6A C24A C19A 108.7(5) . . ?
N6A C24A C23A 131.9(6) . . ?
C23A C24A C19A 119.3(6) . . ?
N8A C25A C26A 178.7(8) . . ?
C25A C26A HU 109.5 . . ?
C25A C26A HV 109.5 . . ?
C25A C26A HW 109.5 . . ?
HU C26A HV 109.5 . . ?
HU C26A HW 109.5 . . ?
HV C26A HW 109.5 . . ?
N9A C27A C28A 178.2(10) . . ?
C27A C28A HX 109.5 . . ?
C27A C28A HY 109.5 . . ?
C27A C28A HZ 109.5 . . ?
HX C28A HY 109.5 . . ?
HX C28A HZ 109.5 . . ?
HY C28A HZ 109.5 . . ?
N2B Ni2 N1B 78.2(2) . . ?
N2B Ni2 N9B 86.9(2) . . ?
N4B Ni2 N1B 81.6(2) . . ?
N4B Ni2 N2B 92.7(2) . . ?
N4B Ni2 N6B 90.5(2) . . ?
N4B Ni2 N8B 96.6(2) . . ?
N4B Ni2 N9B 175.2(2) . . ?
N6B Ni2 N1B 81.2(2) . . ?
N6B Ni2 N2B 158.5(2) . . ?
N6B Ni2 N9B 88.1(2) . . ?
N8B Ni2 N1B 177.7(2) . . ?
N8B Ni2 N2B 100.4(2) . . ?
N8B Ni2 N6B 100.3(2) . . ?
N8B Ni2 N9B 88.1(2) . . ?
N9B Ni2 N1B 93.7(2) . . ?
C1B N1B Ni2 105.2(4) . . ?
C1B N1B C9B 110.6(6) . . ?
C1B N1B C17B 112.8(6) . . ?
C9B N1B Ni2 108.4(4) . . ?
C17B N1B Ni2 108.4(4) . . ?
C17B N1B C9B 111.2(6) . . ?
C2B N2B Ni2 110.9(5) . . ?
C2B N2B C8B 106.1(6) . . ?
C8B N2B Ni2 142.7(5) . . ?
C2B N3B H1 126.8 . . ?
C3B N3B H1 126.8 . . ?
C3B N3B C2B 106.3(7) . . ?
C10B N4B Ni2 114.1(4) . . ?
C10B N4B C16B 105.2(5) . . ?
C16B N4B Ni2 140.5(4) . . ?
C10B N5B H2 126.4 . . ?
C10B N5B C11B 107.2(5) . . ?
C11B N5B H2 126.4 . . ?
C18B N6B Ni2 112.2(5) . . ?
C18B N6B C24B 106.1(6) . . ?
C24B N6B Ni2 141.5(4) . . ?
C18B N7B H3 126.1 . . ?
C18B N7B C19B 107.7(6) . . ?
C19B N7B H3 126.1 . . ?
C25B N8B Ni2 177.6(6) . . ?
C27B N9B Ni2 171.9(7) . . ?
N1B C1B H4 110.5 . . ?
N1B C1B H5 110.5 . . ?
N1B C1B C2B 106.3(5) . . ?
H4 C1B H5 108.7 . . ?
C2B C1B H4 110.5 . . ?
C2B C1B H5 110.5 . . ?
N2B C2B N3B 112.4(7) . . ?
N2B C2B C1B 122.4(6) . . ?
N3B C2B C1B 125.2(6) . . ?
N3B C3B C4B 131.2(9) . . ?
N3B C3B C8B 107.6(7) . . ?
C8B C3B C4B 121.1(9) . . ?
C3B C4B H6 122.4 . . ?
C5B C4B C3B 115.3(10) . . ?
C5B C4B H6 122.4 . . ?
C4B C5B H7 118.4 . . ?
C6B C5B C4B 123.3(10) . . ?
C6B C5B H7 118.4 . . ?
C5B C6B H8 119.3 . . ?
C5B C6B C7B 121.4(10) . . ?
C7B C6B H8 119.3 . . ?
C6B C7B H9 121.6 . . ?
C6B C7B C8B 116.9(9) . . ?
C8B C7B H9 121.6 . . ?
N2B C8B C3B 107.6(7) . . ?
N2B C8B C7B 130.6(8) . . ?
C7B C8B C3B 121.8(8) . . ?
N1B C9B H10 109.6 . . ?
N1B C9B H11 109.6 . . ?
H10 C9B H11 108.1 . . ?
C10B C9B N1B 110.3(5) . . ?
C10B C9B H10 109.6 . . ?
C10B C9B H11 109.6 . . ?
N4B C10B N5B 113.0(6) . . ?
N4B C10B C9B 122.2(6) . . ?
N5B C10B C9B 124.6(6) . . ?
N5B C11B C12B 131.8(6) . . ?
N5B C11B C16B 106.0(6) . . ?
C12B C11B C16B 122.1(6) . . ?
C11B C12B H12 122.2 . . ?
C13B C12B C11B 115.7(6) . . ?
C13B C12B H12 122.2 . . ?
C12B C13B H13 118.5 . . ?
C12B C13B C14B 122.9(7) . . ?
C14B C13B H13 118.5 . . ?
C13B C14B H14 119.3 . . ?
C15B C14B C13B 121.4(7) . . ?
C15B C14B H14 119.3 . . ?
C14B C15B H15 121.2 . . ?
C14B C15B C16B 117.5(6) . . ?
C16B C15B H15 121.2 . . ?
N4B C16B C11B 108.6(6) . . ?
C15B C16B N4B 131.0(6) . . ?
C15B C16B C11B 120.4(6) . . ?
N1B C17B H16 109.9 . . ?
N1B C17B H17 109.9 . . ?
N1B C17B C18B 109.1(5) . . ?
H16 C17B H17 108.3 . . ?
C18B C17B H16 109.9 . . ?
C18B C17B H17 109.9 . . ?
N6B C18B N7B 112.3(6) . . ?
N6B C18B C17B 123.4(6) . . ?
N7B C18B C17B 124.1(6) . . ?
N7B C19B C20B 132.5(7) . . ?
N7B C19B C24B 106.3(6) . . ?
C20B C19B C24B 121.1(6) . . ?
C19B C20B H18 120.8 . . ?
C21B C20B C19B 118.5(7) . . ?
C21B C20B H18 120.8 . . ?
C20B C21B H19 119.6 . . ?
C20B C21B C22B 120.8(7) . . ?
C22B C21B H19 119.6 . . ?
C21B C22B H20 119.3 . . ?
C23B C22B C21B 121.3(7) . . ?
C23B C22B H20 119.3 . . ?
C22B C23B H21 120.9 . . ?
C24B C23B C22B 118.2(7) . . ?
C24B C23B H21 120.9 . . ?
N6B C24B C19B 107.5(6) . . ?
C23B C24B N6B 132.4(6) . . ?
C23B C24B C19B 120.0(6) . . ?
N8B C25B C26B 178.3(8) . . ?
C25B C26B H22 109.5 . . ?
C25B C26B H23 109.5 . . ?
C25B C26B H24 109.5 . . ?
H22 C26B H23 109.5 . . ?
H22 C26B H24 109.5 . . ?
H23 C26B H24 109.5 . . ?
N9B C27B C28B 179.4(12) . . ?
C27B C28B H25 109.5 . . ?
C27B C28B H26 109.5 . . ?
C27B C28B H27 109.5 . . ?
H25 C28B H26 109.5 . . ?
H25 C28B H27 109.5 . . ?
H26 C28B H27 109.5 . . ?
F1 B1 F2 112.4(6) . . ?
F1 B1 F3 111.7(8) . . ?
F2 B1 F3 101.6(9) . . ?
F4 B1 F1 115.5(6) . . ?
F4 B1 F2 111.4(7) . . ?
F4 B1 F3 102.9(8) . . ?
F5 B2 F6 107.3(6) . . ?
F5 B2 F7 107.4(6) . . ?
F6 B2 F7 96.1(8) . . ?
F8 B2 F5 119.0(6) . . ?
F8 B2 F6 114.5(9) . . ?
F8 B2 F7 109.9(7) . . ?
F9 B3 F11 101.2(11) . . ?
F10 B3 F9 112.2(8) . . ?
F10 B3 F11 102.2(10) . . ?
F12 B3 F9 114.2(9) . . ?
F12 B3 F10 123.3(13) . . ?
F12 B3 F11 99.1(10) . . ?
F13 B4 F15 110.2(12) . . ?
F14 B4 F13 107.7(9) . . ?
F14 B4 F15 101.6(12) . . ?
F14 B4 F16 125.0(15) . . ?
F16 B4 F13 109.2(11) . . ?
F16 B4 F15 102.2(11) . . ?
N1 C1 C2 179.0(15) . . ?
C1 C2 H28 109.5 . . ?
C1 C2 H29 109.5 . . ?
C1 C2 H30 109.5 . . ?
H28 C2 H29 109.5 . . ?
H28 C2 H30 109.5 . . ?
H29 C2 H30 109.5 . . ?
C3 N2 C3 64.7(16) 14 . ?
N2 C3 C3 57.7(8) . 14 ?
N2 C3 C4 173(2) . . ?
C3 C3 C4 117.3(14) 14 . ?
C3 C4 H31 109.5 . . ?
C3 C4 H32 109.5 . . ?
C3 C4 H33 109.5 . . ?
H31 C4 H32 109.5 . . ?
H31 C4 H33 109.5 . . ?
H32 C4 H33 109.5 . . ?
N3 C5 C6 171(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1A C1A C2A 27.6(7) . . . . ?
Ni1 N1A C9A C10A -39.5(6) . . . . ?
Ni1 N1A C17A C18A -12.9(7) . . . . ?
Ni1 N2A C2A N3A -177.1(4) . . . . ?
Ni1 N2A C2A C1A 5.8(8) . . . . ?
Ni1 N2A C8A C3A 176.0(5) . . . . ?
Ni1 N2A C8A C7A -4.7(11) . . . . ?
Ni1 N4A C10A N5A -175.5(6) . . . . ?
Ni1 N4A C10A C9A 3.5(9) . . . . ?
Ni1 N4A C16A C11A 174.7(7) . . . . ?
Ni1 N4A C16A C15A -5.5(14) . . . . ?
Ni1 N6A C18A N7A 178.6(5) . . . . ?
Ni1 N6A C18A C17A -4.5(9) . . . . ?
Ni1 N6A C24A C19A -179.2(6) . . . . ?
Ni1 N6A C24A C23A 2.9(13) . . . . ?
N1A C1A C2A N2A -24.0(10) . . . . ?
N1A C1A C2A N3A 159.3(6) . . . . ?
N1A C9A C10A N4A 26.5(9) . . . . ?
N1A C9A C10A N5A -154.7(8) . . . . ?
N1A C17A C18A N6A 12.6(11) . . . . ?
N1A C17A C18A N7A -171.0(6) . . . . ?
N3A C3A C4A C5A 179.4(7) . . . . ?
N3A C3A C8A N2A -0.3(7) . . . . ?
N3A C3A C8A C7A -179.7(6) . . . . ?
N5A C11A C12A C13A -179.8(14) . . . . ?
N5A C11A C16A N4A 1.0(11) . . . . ?
N5A C11A C16A C15A -178.8(8) . . . . ?
N7A C19A C20A C21A -179.1(7) . . . . ?
N7A C19A C24A N6A -0.4(7) . . . . ?
N7A C19A C24A C23A 177.8(6) . . . . ?
C1A N1A C9A C10A -157.1(6) . . . . ?
C1A N1A C17A C18A 106.1(7) . . . . ?
C2A N2A C8A C3A 0.1(7) . . . . ?
C2A N2A C8A C7A 179.4(7) . . . . ?
C2A N3A C3A C4A -179.2(7) . . . . ?
C2A N3A C3A C8A 0.4(7) . . . . ?
C3A N3A C2A N2A -0.3(8) . . . . ?
C3A N3A C2A C1A 176.6(7) . . . . ?
C3A C4A C5A C6A -0.4(10) . . . . ?
C4A C3A C8A N2A 179.3(6) . . . . ?
C4A C3A C8A C7A 0.0(10) . . . . ?
C4A C5A C6A C7A 1.2(10) . . . . ?
C5A C6A C7A C8A -1.3(9) . . . . ?
C6A C7A C8A N2A -178.5(6) . . . . ?
C6A C7A C8A C3A 0.7(9) . . . . ?
C8A N2A C2A N3A 0.2(7) . . . . ?
C8A N2A C2A C1A -176.9(6) . . . . ?
C8A C3A C4A C5A -0.2(10) . . . . ?
C9A N1A C1A C2A 143.6(6) . . . . ?
C9A N1A C17A C18A -127.4(6) . . . . ?
C10A N4A C16A C11A -2.0(9) . . . . ?
C10A N4A C16A C15A 177.8(8) . . . . ?
C10A N5A C11A C12A -179.9(15) . . . . ?
C10A N5A C11A C16A 0.3(12) . . . . ?
C11A N5A C10A N4A -1.7(11) . . . . ?
C11A N5A C10A C9A 179.4(8) . . . . ?
C11A C12A C13A C14A -2(3) . . . . ?
C12A C11A C16A N4A -178.8(12) . . . . ?
C12A C11A C16A C15A 1.4(18) . . . . ?
C12A C13A C14A C15A 4(2) . . . . ?
C13A C14A C15A C16A -2.0(15) . . . . ?
C14A C15A C16A N4A 179.9(8) . . . . ?
C14A C15A C16A C11A -0.4(12) . . . . ?
C16A N4A C10A N5A 2.3(9) . . . . ?
C16A N4A C10A C9A -178.7(7) . . . . ?
C16A C11A C12A C13A 0(2) . . . . ?
C17A N1A C1A C2A -91.7(7) . . . . ?
C17A N1A C9A C10A 77.1(7) . . . . ?
C18A N6A C24A C19A 1.3(8) . . . . ?
C18A N6A C24A C23A -176.6(7) . . . . ?
C18A N7A C19A C20A 177.3(8) . . . . ?
C18A N7A C19A C24A -0.6(7) . . . . ?
C19A N7A C18A N6A 1.4(8) . . . . ?
C19A N7A C18A C17A -175.4(7) . . . . ?
C19A C20A C21A C22A 2.9(11) . . . . ?
C20A C19A C24A N6A -178.5(6) . . . . ?
C20A C19A C24A C23A -0.3(11) . . . . ?
C20A C21A C22A C23A -2.3(12) . . . . ?
C21A C22A C23A C24A 0.2(11) . . . . ?
C22A C23A C24A N6A 178.7(7) . . . . ?
C22A C23A C24A C19A 1.0(10) . . . . ?
C24A N6A C18A N7A -1.7(8) . . . . ?
C24A N6A C18A C17A 175.1(7) . . . . ?
C24A C19A C20A C21A -1.6(11) . . . . ?
Ni2 N1B C1B C2B -40.3(6) . . . . ?
Ni2 N1B C9B C10B -18.7(7) . . . . ?
Ni2 N1B C17B C18B 24.8(7) . . . . ?
Ni2 N2B C2B N3B -174.5(5) . . . . ?
Ni2 N2B C2B C1B 5.8(8) . . . . ?
Ni2 N2B C8B C3B 172.0(6) . . . . ?
Ni2 N2B C8B C7B -9.8(14) . . . . ?
Ni2 N4B C10B N5B 174.5(5) . . . . ?
Ni2 N4B C10B C9B -9.5(9) . . . . ?
Ni2 N4B C16B C11B -172.2(6) . . . . ?
Ni2 N4B C16B C15B 10.3(13) . . . . ?
Ni2 N6B C18B N7B -175.5(4) . . . . ?
Ni2 N6B C18B C17B 9.7(9) . . . . ?
Ni2 N6B C24B C19B 175.0(5) . . . . ?
Ni2 N6B C24B C23B -8.8(12) . . . . ?
N1B C1B C2B N2B 25.4(9) . . . . ?
N1B C1B C2B N3B -154.3(7) . . . . ?
N1B C9B C10B N4B 20.0(10) . . . . ?
N1B C9B C10B N5B -164.5(7) . . . . ?
N1B C17B C18B N6B -24.7(10) . . . . ?
N1B C17B C18B N7B 161.1(6) . . . . ?
N3B C3B C4B C5B 177.3(11) . . . . ?
N3B C3B C8B N2B 0.1(9) . . . . ?
N3B C3B C8B C7B -178.2(8) . . . . ?
N5B C11B C12B C13B -177.2(7) . . . . ?
N5B C11B C16B N4B -1.0(8) . . . . ?
N5B C11B C16B C15B 176.8(6) . . . . ?
N7B C19B C20B C21B 178.6(7) . . . . ?
N7B C19B C24B N6B -2.2(7) . . . . ?
N7B C19B C24B C23B -179.0(6) . . . . ?
C1B N1B C9B C10B -133.6(6) . . . . ?
C1B N1B C17B C18B 140.8(6) . . . . ?
C2B N2B C8B C3B -0.4(8) . . . . ?
C2B N2B C8B C7B 177.7(8) . . . . ?
C2B N3B C3B C4B 177.9(10) . . . . ?
C2B N3B C3B C8B 0.3(10) . . . . ?
C3B N3B C2B N2B -0.6(9) . . . . ?
C3B N3B C2B C1B 179.1(7) . . . . ?
C3B C4B C5B C6B 5(2) . . . . ?
C4B C3B C8B N2B -177.8(9) . . . . ?
C4B C3B C8B C7B 3.8(14) . . . . ?
C4B C5B C6B C7B -4(2) . . . . ?
C5B C6B C7B C8B 1.6(17) . . . . ?
C6B C7B C8B N2B -179.7(9) . . . . ?
C6B C7B C8B C3B -1.8(13) . . . . ?
C8B N2B C2B N3B 0.6(8) . . . . ?
C8B N2B C2B C1B -179.1(6) . . . . ?
C8B C3B C4B C5B -5.3(16) . . . . ?
C9B N1B C1B C2B 76.5(7) . . . . ?
C9B N1B C17B C18B -94.2(7) . . . . ?
C10B N4B C16B C11B 1.1(7) . . . . ?
C10B N4B C16B C15B -176.4(7) . . . . ?
C10B N5B C11B C12B 176.4(8) . . . . ?
C10B N5B C11B C16B 0.5(8) . . . . ?
C11B N5B C10B N4B 0.2(8) . . . . ?
C11B N5B C10B C9B -175.6(7) . . . . ?
C11B C12B C13B C14B 2.5(11) . . . . ?
C12B C11B C16B N4B -177.4(6) . . . . ?
C12B C11B C16B C15B 0.4(11) . . . . ?
C12B C13B C14B C15B -1.8(12) . . . . ?
C13B C14B C15B C16B 0.3(11) . . . . ?
C14B C15B C16B N4B 177.7(7) . . . . ?
C14B C15B C16B C11B 0.4(10) . . . . ?
C16B N4B C10B N5B -0.8(8) . . . . ?
C16B N4B C10B C9B 175.1(7) . . . . ?
C16B C11B C12B C13B -1.8(11) . . . . ?
C17B N1B C1B C2B -158.2(6) . . . . ?
C17B N1B C9B C10B 100.3(7) . . . . ?
C18B N6B C24B C19B 1.1(7) . . . . ?
C18B N6B C24B C23B 177.4(7) . . . . ?
C18B N7B C19B C20B -179.8(7) . . . . ?
C18B N7B C19B C24B 2.4(7) . . . . ?
C19B N7B C18B N6B -1.8(8) . . . . ?
C19B N7B C18B C17B 173.0(7) . . . . ?
C19B C20B C21B C22B 2.5(10) . . . . ?
C20B C19B C24B N6B 179.7(6) . . . . ?
C20B C19B C24B C23B 2.9(9) . . . . ?
C20B C21B C22B C23B 0.0(11) . . . . ?
C21B C22B C23B C24B -1.1(10) . . . . ?
C22B C23B C24B N6B -176.2(7) . . . . ?
C22B C23B C24B C19B -0.4(9) . . . . ?
C24B N6B C18B N7B 0.4(8) . . . . ?
C24B N6B C18B C17B -174.4(6) . . . . ?
C24B C19B C20B C21B -4.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.727(19)
2 0.273(19)
####################################################################### 
# 
# 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_Cat5
_database_code_depnum_ccdc_archive 'CCDC 2400614'
loop_
_audit_author_name
_audit_author_address
'Tanmoy Kumar Ghosh'
;IIT Kanpur
India
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 Br Co N7, Br'
_chemical_formula_sum            'C24 H21 Br2 Co N7'
_chemical_formula_weight         626.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   14.0083(5)
_cell_length_b                   24.0679(8)
_cell_length_c                   17.5113(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.4760(10)
_cell_angle_gamma                90
_cell_volume                     5903.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    98104
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.401
_cell_measurement_theta_min      2.038
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11603
_reflns_number_total             14749
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.013
_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)+(0.0516P)²+21.6061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C9A(H9AA,H9AB), C17A(H17A,H17B), C1B(H1BA,H1BB), C9B(H9BA,
 H9BB), C17B(H17C,H17D)
2.b Aromatic/amide H refined with riding coordinates:
 N3A(H3A), N5A(H5A), N7A(H7A), C4A(H4A), C5A(H5AA), C6A(H6A), C7A(H7AA),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), N3B(H3B), N5B(H5B), N7B(H7B), C4B(H4B), C5B(H5BA),
 C6B(H6B), C7B(H7BA), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C20B(H20B), C21B(H21B), C22B(H22B), C23B(H23B)
;
_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
Br1A Br 1.54645(3) 0.78185(2) 0.48686(2) 0.02834(10) Uani 1 1 d . . . . .
Co1 Co 1.54043(3) 0.82964(2) 0.60994(3) 0.01937(11) Uani 1 1 d . . . . .
N1A N 1.5387(2) 0.87298(14) 0.72949(17) 0.0209(6) Uani 1 1 d . . . . .
N2A N 1.3986(2) 0.83181(14) 0.63850(17) 0.0209(6) Uani 1 1 d . . . . .
N3A N 1.2849(2) 0.84140(13) 0.72586(17) 0.0206(6) Uani 1 1 d . . . . .
H3A H 1.258545 0.846537 0.769477 0.025 Uiso 1 1 calc R U . . .
N4A N 1.6243(2) 0.77904(13) 0.67764(17) 0.0199(6) Uani 1 1 d . . . . .
N5A N 1.7029(2) 0.76337(14) 0.78693(18) 0.0241(7) Uani 1 1 d . . . . .
H5A H 1.727038 0.769397 0.831487 0.029 Uiso 1 1 calc R U . . .
N6A N 1.5796(2) 0.90967(14) 0.58600(19) 0.0234(7) Uani 1 1 d . . . . .
N7A N 1.5851(2) 0.99927(15) 0.6171(2) 0.0288(7) Uani 1 1 d . . . . .
H7A H 1.581415 1.028920 0.644292 0.035 Uiso 1 1 calc R U . . .
C1A C 1.4557(2) 0.84990(16) 0.7698(2) 0.0214(7) Uani 1 1 d . . . . .
H1AA H 1.434450 0.875509 0.808906 0.026 Uiso 1 1 calc R U . . .
H1AB H 1.472497 0.814944 0.793966 0.026 Uiso 1 1 calc R U . . .
C2A C 1.3787(2) 0.84113(15) 0.7119(2) 0.0197(7) Uani 1 1 d . . . . .
C3A C 1.2382(2) 0.83190(15) 0.6574(2) 0.0198(7) Uani 1 1 d . . . . .
C4A C 1.1408(3) 0.82992(16) 0.6392(2) 0.0238(8) Uani 1 1 d . . . . .
H4A H 1.094127 0.833981 0.676162 0.029 Uiso 1 1 calc R U . . .
C5A C 1.1179(3) 0.82159(18) 0.5631(2) 0.0279(8) Uani 1 1 d . . . . .
H5AA H 1.054090 0.820057 0.548263 0.034 Uiso 1 1 calc R U . . .
C6A C 1.1887(3) 0.81543(19) 0.5079(2) 0.0315(9) Uani 1 1 d . . . . .
H6A H 1.170387 0.810195 0.457229 0.038 Uiso 1 1 calc R U . . .
C7A C 1.2852(3) 0.81684(18) 0.5259(2) 0.0273(8) Uani 1 1 d . . . . .
H7AA H 1.331493 0.811939 0.488721 0.033 Uiso 1 1 calc R U . . .
C8A C 1.3101(3) 0.82595(16) 0.6024(2) 0.0210(7) Uani 1 1 d . . . . .
C9A C 1.6310(3) 0.85773(17) 0.7675(2) 0.0249(8) Uani 1 1 d . . . . .
H9AA H 1.681436 0.882678 0.751475 0.030 Uiso 1 1 calc R U . . .
H9AB H 1.625211 0.860086 0.822569 0.030 Uiso 1 1 calc R U . . .
C10A C 1.6528(2) 0.80010(16) 0.7442(2) 0.0205(7) Uani 1 1 d . . . . .
C11A C 1.7084(3) 0.71449(18) 0.7462(2) 0.0250(8) Uani 1 1 d . . . . .
C12A C 1.7463(3) 0.66236(18) 0.7642(2) 0.0291(9) Uani 1 1 d . . . . .
H12A H 1.778667 0.656085 0.809915 0.035 Uiso 1 1 calc R U . . .
C13A C 1.7336(3) 0.62087(18) 0.7114(3) 0.0313(9) Uani 1 1 d . . . . .
H13A H 1.757860 0.585658 0.721648 0.038 Uiso 1 1 calc R U . . .
C14A C 1.6849(3) 0.63029(18) 0.6423(3) 0.0298(9) Uani 1 1 d . . . . .
H14A H 1.677760 0.601117 0.607899 0.036 Uiso 1 1 calc R U . . .
C15A C 1.6474(3) 0.68138(17) 0.6240(2) 0.0246(8) Uani 1 1 d . . . . .
H15A H 1.615630 0.687226 0.577844 0.030 Uiso 1 1 calc R U . . .
C16A C 1.6586(2) 0.72414(16) 0.6770(2) 0.0207(7) Uani 1 1 d . . . . .
C17A C 1.5305(3) 0.93298(17) 0.7175(2) 0.0270(8) Uani 1 1 d . . . . .
H17A H 1.567271 0.952582 0.756136 0.032 Uiso 1 1 calc R U . . .
H17B H 1.464245 0.944258 0.721737 0.032 Uiso 1 1 calc R U . . .
C18A C 1.5665(3) 0.94709(16) 0.6407(2) 0.0242(8) Uani 1 1 d . . . . .
C19A C 1.6109(3) 0.99655(19) 0.5417(3) 0.0305(9) Uani 1 1 d . . . . .
C20A C 1.6354(3) 1.0375(2) 0.4892(3) 0.0371(11) Uani 1 1 d . . . . .
H20A H 1.635559 1.074979 0.502374 0.045 Uiso 1 1 calc R U . . .
C21A C 1.6593(3) 1.0201(2) 0.4168(3) 0.0383(11) Uani 1 1 d . . . . .
H21A H 1.677818 1.046344 0.380894 0.046 Uiso 1 1 calc R U . . .
C22A C 1.6564(3) 0.9641(2) 0.3960(3) 0.0373(11) Uani 1 1 d . . . . .
H22A H 1.672406 0.953930 0.346494 0.045 Uiso 1 1 calc R U . . .
C23A C 1.6301(3) 0.9232(2) 0.4481(2) 0.0313(9) Uani 1 1 d . . . . .
H23A H 1.627119 0.886009 0.434069 0.038 Uiso 1 1 calc R U . . .
C24A C 1.6085(3) 0.94016(18) 0.5218(2) 0.0272(8) Uani 1 1 d . . . . .
Br1B Br 1.01543(3) 0.73413(2) 0.85638(2) 0.02392(9) Uani 1 1 d . . . . .
Co2 Co 1.01814(3) 0.68908(2) 0.72994(3) 0.01808(11) Uani 1 1 d . . . . .
N1B N 1.0154(2) 0.64764(13) 0.60871(17) 0.0199(6) Uani 1 1 d . . . . .
N2B N 0.9787(2) 0.60878(13) 0.75295(17) 0.0202(6) Uani 1 1 d . . . . .
N3B N 0.9635(2) 0.52059(14) 0.71624(18) 0.0239(7) Uani 1 1 d . . . . .
H3B H 0.962686 0.491833 0.687104 0.029 Uiso 1 1 calc R U . . .
N4B N 1.1577(2) 0.69046(13) 0.69657(17) 0.0202(6) Uani 1 1 d . . . . .
N5B N 1.2681(2) 0.68172(14) 0.60673(18) 0.0224(6) Uani 1 1 d . . . . .
H5B H 1.292749 0.676744 0.562428 0.027 Uiso 1 1 calc R U . . .
N6B N 0.9321(2) 0.74057(13) 0.66569(16) 0.0187(6) Uani 1 1 d . . . . .
N7B N 0.8501(2) 0.75767(14) 0.55887(18) 0.0232(7) Uani 1 1 d . . . . .
H7B H 0.823807 0.752243 0.514970 0.028 Uiso 1 1 calc R U . . .
C1B C 1.0263(3) 0.58730(16) 0.6196(2) 0.0232(8) Uani 1 1 d . . . . .
H1BA H 1.093221 0.577153 0.617387 0.028 Uiso 1 1 calc R U . . .
H1BB H 0.992327 0.567464 0.579577 0.028 Uiso 1 1 calc R U . . .
C2B C 0.9865(3) 0.57220(16) 0.6959(2) 0.0211(7) Uani 1 1 d . . . . .
C3B C 0.9411(3) 0.52197(17) 0.7933(2) 0.0249(8) Uani 1 1 d . . . . .
C4B C 0.9177(3) 0.47934(18) 0.8436(3) 0.0308(9) Uani 1 1 d . . . . .
H4B H 0.911878 0.442680 0.827394 0.037 Uiso 1 1 calc R U . . .
C5B C 0.9038(3) 0.49441(19) 0.9184(3) 0.0325(9) Uani 1 1 d . . . . .
H5BA H 0.889039 0.467183 0.954044 0.039 Uiso 1 1 calc R U . . .
C6B C 0.9112(3) 0.54974(19) 0.9420(2) 0.0310(9) Uani 1 1 d . . . . .
H6B H 0.900730 0.558305 0.993031 0.037 Uiso 1 1 calc R U . . .
C7B C 0.9339(3) 0.59239(18) 0.8917(2) 0.0276(8) Uani 1 1 d . . . . .
H7BA H 0.938118 0.629134 0.907790 0.033 Uiso 1 1 calc R U . . .
C8B C 0.9499(3) 0.57741(16) 0.8156(2) 0.0220(7) Uani 1 1 d . . . . .
C9B C 1.0960(3) 0.67194(16) 0.5672(2) 0.0213(7) Uani 1 1 d . . . . .
H9BA H 1.077330 0.706983 0.544158 0.026 Uiso 1 1 calc R U . . .
H9BB H 1.116565 0.646996 0.527049 0.026 Uiso 1 1 calc R U . . .
C10B C 1.1751(3) 0.68090(16) 0.6235(2) 0.0215(7) Uani 1 1 d . . . . .
C11B C 1.3171(3) 0.69207(16) 0.6739(2) 0.0217(7) Uani 1 1 d . . . . .
C12B C 1.4143(3) 0.69568(17) 0.6905(2) 0.0254(8) Uani 1 1 d . . . . .
H12B H 1.459878 0.691667 0.652590 0.030 Uiso 1 1 calc R U . . .
C13B C 1.4400(3) 0.70547(17) 0.7655(2) 0.0256(8) Uani 1 1 d . . . . .
H13B H 1.504395 0.707693 0.778607 0.031 Uiso 1 1 calc R U . . .
C14B C 1.3709(3) 0.71214(18) 0.8226(2) 0.0263(8) Uani 1 1 d . . . . .
H14B H 1.390395 0.719061 0.872582 0.032 Uiso 1 1 calc R U . . .
C15B C 1.2744(3) 0.70857(18) 0.8056(2) 0.0264(8) Uani 1 1 d . . . . .
H15B H 1.228907 0.713353 0.843386 0.032 Uiso 1 1 calc R U . . .
C16B C 1.2473(3) 0.69769(16) 0.7308(2) 0.0209(7) Uani 1 1 d . . . . .
C17B C 0.9232(3) 0.66292(17) 0.5737(2) 0.0244(8) Uani 1 1 d . . . . .
H17C H 0.873570 0.637563 0.590076 0.029 Uiso 1 1 calc R U . . .
H17D H 0.927173 0.661448 0.518474 0.029 Uiso 1 1 calc R U . . .
C18B C 0.9015(3) 0.72044(17) 0.5993(2) 0.0220(7) Uani 1 1 d . . . . .
C19B C 0.8476(2) 0.80612(17) 0.6009(2) 0.0216(7) Uani 1 1 d . . . . .
C20B C 0.8065(3) 0.85761(18) 0.5857(2) 0.0272(8) Uani 1 1 d . . . . .
H20B H 0.771564 0.864200 0.541224 0.033 Uiso 1 1 calc R U . . .
C21B C 0.8202(3) 0.89826(18) 0.6399(3) 0.0296(9) Uani 1 1 d . . . . .
H21B H 0.795570 0.933583 0.631033 0.036 Uiso 1 1 calc R U . . .
C22B C 0.8706(3) 0.88787(17) 0.7084(2) 0.0255(8) Uani 1 1 d . . . . .
H22B H 0.877404 0.916301 0.743959 0.031 Uiso 1 1 calc R U . . .
C23B C 0.9100(2) 0.83647(16) 0.7239(2) 0.0210(7) Uani 1 1 d . . . . .
H23B H 0.942989 0.829734 0.769285 0.025 Uiso 1 1 calc R U . . .
C24B C 0.8985(3) 0.79516(16) 0.6690(2) 0.0219(7) Uani 1 1 d . . . . .
Br2 Br 1.01172(4) 0.57594(2) 0.40916(2) 0.03649(11) Uani 1 1 d . . . . .
Br3 Br 1.53064(5) 0.59653(3) 0.45719(4) 0.06353(19) 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
Br1A Co1 2.4451(6) . ?
Co1 N1A 2.339(3) . ?
Co1 N2A 2.053(3) . ?
Co1 N4A 2.061(3) . ?
Co1 N6A 2.047(3) . ?
N1A C1A 1.474(5) . ?
N1A C9A 1.496(4) . ?
N1A C17A 1.464(5) . ?
N2A C2A 1.337(5) . ?
N2A C8A 1.394(4) . ?
N3A H3A 0.8600 . ?
N3A C2A 1.338(5) . ?
N3A C3A 1.380(4) . ?
N4A C10A 1.329(5) . ?
N4A C16A 1.406(5) . ?
N5A H5A 0.8600 . ?
N5A C10A 1.351(5) . ?
N5A C11A 1.379(5) . ?
N6A C18A 1.329(5) . ?
N6A C24A 1.405(5) . ?
N7A H7A 0.8600 . ?
N7A C18A 1.348(5) . ?
N7A C19A 1.373(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.489(5) . ?
C3A C4A 1.399(5) . ?
C3A C8A 1.406(5) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.383(6) . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.398(6) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.386(5) . ?
C7A H7AA 0.9300 . ?
C7A C8A 1.399(5) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.479(6) . ?
C11A C12A 1.397(6) . ?
C11A C16A 1.412(5) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.371(6) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.402(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.374(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.394(6) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A C18A 1.479(6) . ?
C19A C20A 1.394(6) . ?
C19A C24A 1.401(6) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.379(7) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.396(7) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.394(6) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.389(6) . ?
Br1B Co2 2.4659(6) . ?
Co2 N1B 2.346(3) . ?
Co2 N2B 2.051(3) . ?
Co2 N4B 2.046(3) . ?
Co2 N6B 2.058(3) . ?
N1B C1B 1.472(5) . ?
N1B C9B 1.470(5) . ?
N1B C17B 1.472(5) . ?
N2B C2B 1.337(5) . ?
N2B C8B 1.394(5) . ?
N3B H3B 0.8600 . ?
N3B C2B 1.332(5) . ?
N3B C3B 1.389(5) . ?
N4B C10B 1.324(5) . ?
N4B C16B 1.397(4) . ?
N5B H5B 0.8600 . ?
N5B C10B 1.339(5) . ?
N5B C11B 1.380(5) . ?
N6B C18B 1.327(5) . ?
N6B C24B 1.397(5) . ?
N7B H7B 0.8600 . ?
N7B C18B 1.347(5) . ?
N7B C19B 1.379(5) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.496(5) . ?
C3B C4B 1.392(6) . ?
C3B C8B 1.395(6) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.375(6) . ?
C5B H5BA 0.9300 . ?
C5B C6B 1.398(6) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.391(6) . ?
C7B H7BA 0.9300 . ?
C7B C8B 1.400(5) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.492(5) . ?
C11B C12B 1.392(5) . ?
C11B C16B 1.408(5) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.380(6) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.406(6) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.385(5) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.385(5) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C17B C18B 1.487(6) . ?
C19B C20B 1.391(6) . ?
C19B C24B 1.410(5) . ?
C20B H20B 0.9300 . ?
C20B C21B 1.375(6) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.409(6) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.381(5) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.391(5) . ?

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
N1A Co1 Br1A 177.90(8) . . ?
N2A Co1 Br1A 105.50(9) . . ?
N2A Co1 N1A 75.71(11) . . ?
N2A Co1 N4A 115.03(12) . . ?
N4A Co1 Br1A 101.86(9) . . ?
N4A Co1 N1A 76.05(12) . . ?
N6A Co1 Br1A 104.53(10) . . ?
N6A Co1 N1A 76.61(12) . . ?
N6A Co1 N2A 106.69(13) . . ?
N6A Co1 N4A 121.44(12) . . ?
C1A N1A Co1 105.9(2) . . ?
C1A N1A C9A 112.2(3) . . ?
C9A N1A Co1 105.9(2) . . ?
C17A N1A Co1 108.2(2) . . ?
C17A N1A C1A 112.3(3) . . ?
C17A N1A C9A 111.9(3) . . ?
C2A N2A Co1 116.7(2) . . ?
C2A N2A C8A 105.1(3) . . ?
C8A N2A Co1 138.2(2) . . ?
C2A N3A H3A 126.3 . . ?
C2A N3A C3A 107.4(3) . . ?
C3A N3A H3A 126.3 . . ?
C10A N4A Co1 116.4(3) . . ?
C10A N4A C16A 105.4(3) . . ?
C16A N4A Co1 138.1(2) . . ?
C10A N5A H5A 126.2 . . ?
C10A N5A C11A 107.6(3) . . ?
C11A N5A H5A 126.2 . . ?
C18A N6A Co1 116.8(3) . . ?
C18A N6A C24A 105.4(3) . . ?
C24A N6A Co1 137.3(3) . . ?
C18A N7A H7A 126.2 . . ?
C18A N7A C19A 107.7(4) . . ?
C19A N7A H7A 126.2 . . ?
N1A C1A H1AA 110.3 . . ?
N1A C1A H1AB 110.3 . . ?
N1A C1A C2A 107.3(3) . . ?
H1AA C1A H1AB 108.5 . . ?
C2A C1A H1AA 110.3 . . ?
C2A C1A H1AB 110.3 . . ?
N2A C2A N3A 112.9(3) . . ?
N2A C2A C1A 121.5(3) . . ?
N3A C2A C1A 125.6(3) . . ?
N3A C3A C4A 131.1(3) . . ?
N3A C3A C8A 105.9(3) . . ?
C4A C3A C8A 122.9(3) . . ?
C3A C4A H4A 121.9 . . ?
C5A C4A C3A 116.3(4) . . ?
C5A C4A H4A 121.9 . . ?
C4A C5A H5AA 119.3 . . ?
C4A C5A C6A 121.4(4) . . ?
C6A C5A H5AA 119.3 . . ?
C5A C6A H6A 118.8 . . ?
C7A C6A C5A 122.4(4) . . ?
C7A C6A H6A 118.8 . . ?
C6A C7A H7AA 121.4 . . ?
C6A C7A C8A 117.2(4) . . ?
C8A C7A H7AA 121.4 . . ?
N2A C8A C3A 108.6(3) . . ?
N2A C8A C7A 131.5(3) . . ?
C7A C8A C3A 119.8(3) . . ?
N1A C9A H9AA 110.4 . . ?
N1A C9A H9AB 110.4 . . ?
H9AA C9A H9AB 108.6 . . ?
C10A C9A N1A 106.7(3) . . ?
C10A C9A H9AA 110.4 . . ?
C10A C9A H9AB 110.4 . . ?
N4A C10A N5A 112.8(3) . . ?
N4A C10A C9A 122.6(3) . . ?
N5A C10A C9A 124.6(3) . . ?
N5A C11A C12A 132.3(4) . . ?
N5A C11A C16A 105.9(3) . . ?
C12A C11A C16A 121.7(4) . . ?
C11A C12A H12A 121.5 . . ?
C13A C12A C11A 117.1(4) . . ?
C13A C12A H12A 121.5 . . ?
C12A C13A H13A 119.2 . . ?
C12A C13A C14A 121.5(4) . . ?
C14A C13A H13A 119.2 . . ?
C13A C14A H14A 119.1 . . ?
C15A C14A C13A 121.9(4) . . ?
C15A C14A H14A 119.1 . . ?
C14A C15A H15A 121.2 . . ?
C14A C15A C16A 117.7(4) . . ?
C16A C15A H15A 121.2 . . ?
N4A C16A C11A 108.3(3) . . ?
C15A C16A N4A 131.5(3) . . ?
C15A C16A C11A 120.1(4) . . ?
N1A C17A H17A 109.8 . . ?
N1A C17A H17B 109.8 . . ?
N1A C17A C18A 109.3(3) . . ?
H17A C17A H17B 108.3 . . ?
C18A C17A H17A 109.8 . . ?
C18A C17A H17B 109.8 . . ?
N6A C18A N7A 112.4(4) . . ?
N6A C18A C17A 123.3(4) . . ?
N7A C18A C17A 124.1(4) . . ?
N7A C19A C20A 132.0(4) . . ?
N7A C19A C24A 106.2(4) . . ?
C20A C19A C24A 121.8(4) . . ?
C19A C20A H20A 121.5 . . ?
C21A C20A C19A 117.0(5) . . ?
C21A C20A H20A 121.5 . . ?
C20A C21A H21A 119.1 . . ?
C20A C21A C22A 121.8(4) . . ?
C22A C21A H21A 119.1 . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121.2(5) . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A H23A 121.2 . . ?
C24A C23A C22A 117.5(5) . . ?
C24A C23A H23A 121.2 . . ?
C19A C24A N6A 108.3(4) . . ?
C23A C24A N6A 131.1(4) . . ?
C23A C24A C19A 120.7(4) . . ?
N1B Co2 Br1B 177.97(8) . . ?
N2B Co2 Br1B 103.40(9) . . ?
N2B Co2 N1B 76.99(12) . . ?
N2B Co2 N6B 121.15(12) . . ?
N4B Co2 Br1B 105.74(8) . . ?
N4B Co2 N1B 75.92(11) . . ?
N4B Co2 N2B 109.35(13) . . ?
N4B Co2 N6B 113.03(12) . . ?
N6B Co2 Br1B 102.29(9) . . ?
N6B Co2 N1B 75.89(11) . . ?
C1B N1B Co2 107.5(2) . . ?
C9B N1B Co2 105.8(2) . . ?
C9B N1B C1B 112.2(3) . . ?
C9B N1B C17B 111.7(3) . . ?
C17B N1B Co2 106.1(2) . . ?
C17B N1B C1B 112.9(3) . . ?
C2B N2B Co2 116.7(3) . . ?
C2B N2B C8B 104.9(3) . . ?
C8B N2B Co2 138.2(3) . . ?
C2B N3B H3B 126.4 . . ?
C2B N3B C3B 107.1(3) . . ?
C3B N3B H3B 126.4 . . ?
C10B N4B Co2 117.2(2) . . ?
C10B N4B C16B 105.4(3) . . ?
C16B N4B Co2 137.5(2) . . ?
C10B N5B H5B 126.5 . . ?
C10B N5B C11B 107.1(3) . . ?
C11B N5B H5B 126.5 . . ?
C18B N6B Co2 116.3(3) . . ?
C18B N6B C24B 105.9(3) . . ?
C24B N6B Co2 137.7(2) . . ?
C18B N7B H7B 126.3 . . ?
C18B N7B C19B 107.4(3) . . ?
C19B N7B H7B 126.3 . . ?
N1B C1B H1BA 110.0 . . ?
N1B C1B H1BB 110.0 . . ?
N1B C1B C2B 108.5(3) . . ?
H1BA C1B H1BB 108.4 . . ?
C2B C1B H1BA 110.0 . . ?
C2B C1B H1BB 110.0 . . ?
N2B C2B C1B 122.7(3) . . ?
N3B C2B N2B 113.1(3) . . ?
N3B C2B C1B 123.9(3) . . ?
N3B C3B C4B 130.7(4) . . ?
N3B C3B C8B 105.9(3) . . ?
C4B C3B C8B 123.3(4) . . ?
C3B C4B H4B 121.8 . . ?
C5B C4B C3B 116.3(4) . . ?
C5B C4B H4B 121.8 . . ?
C4B C5B H5BA 119.2 . . ?
C4B C5B C6B 121.5(4) . . ?
C6B C5B H5BA 119.2 . . ?
C5B C6B H6B 118.9 . . ?
C7B C6B C5B 122.1(4) . . ?
C7B C6B H6B 118.9 . . ?
C6B C7B H7BA 121.6 . . ?
C6B C7B C8B 116.9(4) . . ?
C8B C7B H7BA 121.6 . . ?
N2B C8B C7B 131.2(4) . . ?
C3B C8B N2B 108.9(3) . . ?
C3B C8B C7B 119.9(4) . . ?
N1B C9B H9BA 110.2 . . ?
N1B C9B H9BB 110.2 . . ?
N1B C9B C10B 107.4(3) . . ?
H9BA C9B H9BB 108.5 . . ?
C10B C9B H9BA 110.2 . . ?
C10B C9B H9BB 110.2 . . ?
N4B C10B N5B 113.3(3) . . ?
N4B C10B C9B 121.5(3) . . ?
N5B C10B C9B 125.1(3) . . ?
N5B C11B C12B 131.9(4) . . ?
N5B C11B C16B 106.1(3) . . ?
C12B C11B C16B 122.0(4) . . ?
C11B C12B H12B 121.4 . . ?
C13B C12B C11B 117.2(4) . . ?
C13B C12B H12B 121.4 . . ?
C12B C13B H13B 119.3 . . ?
C12B C13B C14B 121.3(4) . . ?
C14B C13B H13B 119.3 . . ?
C13B C14B H14B 119.4 . . ?
C15B C14B C13B 121.1(4) . . ?
C15B C14B H14B 119.4 . . ?
C14B C15B H15B 120.8 . . ?
C16B C15B C14B 118.3(4) . . ?
C16B C15B H15B 120.8 . . ?
N4B C16B C11B 108.1(3) . . ?
C15B C16B N4B 131.8(3) . . ?
C15B C16B C11B 120.1(3) . . ?
N1B C17B H17C 110.4 . . ?
N1B C17B H17D 110.4 . . ?
N1B C17B C18B 106.7(3) . . ?
H17C C17B H17D 108.6 . . ?
C18B C17B H17C 110.4 . . ?
C18B C17B H17D 110.4 . . ?
N6B C18B N7B 112.6(3) . . ?
N6B C18B C17B 122.6(3) . . ?
N7B C18B C17B 124.8(3) . . ?
N7B C19B C20B 131.6(3) . . ?
N7B C19B C24B 106.1(3) . . ?
C20B C19B C24B 122.3(4) . . ?
C19B C20B H20B 121.7 . . ?
C21B C20B C19B 116.5(4) . . ?
C21B C20B H20B 121.7 . . ?
C20B C21B H21B 119.1 . . ?
C20B C21B C22B 121.8(4) . . ?
C22B C21B H21B 119.1 . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B C21B 121.6(4) . . ?
C23B C22B H22B 119.2 . . ?
C22B C23B H23B 121.3 . . ?
C22B C23B C24B 117.4(3) . . ?
C24B C23B H23B 121.3 . . ?
N6B C24B C19B 108.0(3) . . ?
C23B C24B N6B 131.6(3) . . ?
C23B C24B C19B 120.4(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 N1A C1A C2A -36.2(3) . . . . ?
Co1 N1A C9A C10A -35.8(3) . . . . ?
Co1 N1A C17A C18A -23.8(3) . . . . ?
Co1 N2A C2A N3A -179.4(2) . . . . ?
Co1 N2A C2A C1A 0.4(5) . . . . ?
Co1 N2A C8A C3A 179.4(3) . . . . ?
Co1 N2A C8A C7A -1.8(7) . . . . ?
Co1 N4A C10A N5A 176.6(2) . . . . ?
Co1 N4A C10A C9A -3.4(5) . . . . ?
Co1 N4A C16A C11A -175.5(3) . . . . ?
Co1 N4A C16A C15A 1.4(6) . . . . ?
Co1 N6A C18A N7A -173.6(2) . . . . ?
Co1 N6A C18A C17A 3.2(5) . . . . ?
Co1 N6A C24A C19A 170.9(3) . . . . ?
Co1 N6A C24A C23A -7.3(6) . . . . ?
N1A C1A C2A N2A 27.1(5) . . . . ?
N1A C1A C2A N3A -153.0(4) . . . . ?
N1A C9A C10A N4A 29.3(5) . . . . ?
N1A C9A C10A N5A -150.7(3) . . . . ?
N1A C17A C18A N6A 16.0(5) . . . . ?
N1A C17A C18A N7A -167.4(3) . . . . ?
N3A C3A C4A C5A 177.4(4) . . . . ?
N3A C3A C8A N2A 0.1(4) . . . . ?
N3A C3A C8A C7A -178.8(4) . . . . ?
N5A C11A C12A C13A 175.4(4) . . . . ?
N5A C11A C16A N4A 0.2(4) . . . . ?
N5A C11A C16A C15A -177.1(3) . . . . ?
N7A C19A C20A C21A 179.1(4) . . . . ?
N7A C19A C24A N6A 0.8(4) . . . . ?
N7A C19A C24A C23A 179.2(3) . . . . ?
C1A N1A C9A C10A 79.3(4) . . . . ?
C1A N1A C17A C18A -140.4(3) . . . . ?
C2A N2A C8A C3A -0.3(4) . . . . ?
C2A N2A C8A C7A 178.5(4) . . . . ?
C2A N3A C3A C4A -177.5(4) . . . . ?
C2A N3A C3A C8A 0.1(4) . . . . ?
C3A N3A C2A N2A -0.3(4) . . . . ?
C3A N3A C2A C1A 179.8(4) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
C4A C3A C8A N2A 178.0(3) . . . . ?
C4A C3A C8A C7A -0.9(6) . . . . ?
C4A C5A C6A C7A 0.5(7) . . . . ?
C5A C6A C7A C8A -1.3(7) . . . . ?
C6A C7A C8A N2A -177.2(4) . . . . ?
C6A C7A C8A C3A 1.5(6) . . . . ?
C8A N2A C2A N3A 0.4(4) . . . . ?
C8A N2A C2A C1A -179.8(3) . . . . ?
C8A C3A C4A C5A 0.1(6) . . . . ?
C9A N1A C1A C2A -151.2(3) . . . . ?
C9A N1A C17A C18A 92.4(4) . . . . ?
C10A N4A C16A C11A -0.1(4) . . . . ?
C10A N4A C16A C15A 176.8(4) . . . . ?
C10A N5A C11A C12A -175.7(4) . . . . ?
C10A N5A C11A C16A -0.2(4) . . . . ?
C11A N5A C10A N4A 0.1(4) . . . . ?
C11A N5A C10A C9A -179.9(3) . . . . ?
C11A C12A C13A C14A 0.1(6) . . . . ?
C12A C11A C16A N4A 176.3(3) . . . . ?
C12A C11A C16A C15A -1.0(6) . . . . ?
C12A C13A C14A C15A -0.1(7) . . . . ?
C13A C14A C15A C16A -0.5(6) . . . . ?
C14A C15A C16A N4A -175.6(4) . . . . ?
C14A C15A C16A C11A 1.0(5) . . . . ?
C16A N4A C10A N5A 0.0(4) . . . . ?
C16A N4A C10A C9A -180.0(3) . . . . ?
C16A C11A C12A C13A 0.4(6) . . . . ?
C17A N1A C1A C2A 81.8(4) . . . . ?
C17A N1A C9A C10A -153.4(3) . . . . ?
C18A N6A C24A C19A -0.3(4) . . . . ?
C18A N6A C24A C23A -178.5(4) . . . . ?
C18A N7A C19A C20A 178.5(4) . . . . ?
C18A N7A C19A C24A -1.0(4) . . . . ?
C19A N7A C18A N6A 0.9(4) . . . . ?
C19A N7A C18A C17A -176.0(3) . . . . ?
C19A C20A C21A C22A 1.9(6) . . . . ?
C20A C19A C24A N6A -178.8(3) . . . . ?
C20A C19A C24A C23A -0.4(6) . . . . ?
C20A C21A C22A C23A -0.7(6) . . . . ?
C21A C22A C23A C24A -1.1(6) . . . . ?
C22A C23A C24A N6A 179.6(4) . . . . ?
C22A C23A C24A C19A 1.6(6) . . . . ?
C24A N6A C18A N7A -0.3(4) . . . . ?
C24A N6A C18A C17A 176.6(3) . . . . ?
C24A C19A C20A C21A -1.4(6) . . . . ?
Co2 N1B C1B C2B 28.3(3) . . . . ?
Co2 N1B C9B C10B 35.5(3) . . . . ?
Co2 N1B C17B C18B 35.7(3) . . . . ?
Co2 N2B C2B N3B 177.3(2) . . . . ?
Co2 N2B C2B C1B 2.9(5) . . . . ?
Co2 N2B C8B C3B -174.8(3) . . . . ?
Co2 N2B C8B C7B 2.5(7) . . . . ?
Co2 N4B C10B N5B -179.0(3) . . . . ?
Co2 N4B C10B C9B 2.6(5) . . . . ?
Co2 N4B C16B C11B 178.2(3) . . . . ?
Co2 N4B C16B C15B -1.8(7) . . . . ?
Co2 N6B C18B N7B -176.5(2) . . . . ?
Co2 N6B C18B C17B 3.2(5) . . . . ?
Co2 N6B C24B C19B 174.5(3) . . . . ?
Co2 N6B C24B C23B -3.3(7) . . . . ?
N1B C1B C2B N2B -23.3(5) . . . . ?
N1B C1B C2B N3B 162.9(3) . . . . ?
N1B C9B C10B N4B -28.8(5) . . . . ?
N1B C9B C10B N5B 153.1(4) . . . . ?
N1B C17B C18B N6B -29.3(5) . . . . ?
N1B C17B C18B N7B 150.5(3) . . . . ?
N3B C3B C4B C5B 176.8(4) . . . . ?
N3B C3B C8B N2B -0.9(4) . . . . ?
N3B C3B C8B C7B -178.6(3) . . . . ?
N5B C11B C12B C13B -178.5(4) . . . . ?
N5B C11B C16B N4B 0.1(4) . . . . ?
N5B C11B C16B C15B -179.8(4) . . . . ?
N7B C19B C20B C21B -177.9(4) . . . . ?
N7B C19B C24B N6B 1.1(4) . . . . ?
N7B C19B C24B C23B 179.2(3) . . . . ?
C1B N1B C9B C10B -81.4(4) . . . . ?
C1B N1B C17B C18B 153.3(3) . . . . ?
C2B N2B C8B C3B -0.2(4) . . . . ?
C2B N2B C8B C7B 177.2(4) . . . . ?
C2B N3B C3B C4B -176.0(4) . . . . ?
C2B N3B C3B C8B 1.6(4) . . . . ?
C3B N3B C2B N2B -1.9(4) . . . . ?
C3B N3B C2B C1B 172.5(3) . . . . ?
C3B C4B C5B C6B 1.0(6) . . . . ?
C4B C3B C8B N2B 176.9(4) . . . . ?
C4B C3B C8B C7B -0.8(6) . . . . ?
C4B C5B C6B C7B -0.6(7) . . . . ?
C5B C6B C7B C8B -0.6(6) . . . . ?
C6B C7B C8B N2B -175.9(4) . . . . ?
C6B C7B C8B C3B 1.2(6) . . . . ?
C8B N2B C2B N3B 1.3(4) . . . . ?
C8B N2B C2B C1B -173.1(3) . . . . ?
C8B C3B C4B C5B -0.4(6) . . . . ?
C9B N1B C1B C2B 144.2(3) . . . . ?
C9B N1B C17B C18B -79.1(4) . . . . ?
C10B N4B C16B C11B 0.2(4) . . . . ?
C10B N4B C16B C15B -179.8(4) . . . . ?
C10B N5B C11B C12B 177.8(4) . . . . ?
C10B N5B C11B C16B -0.5(4) . . . . ?
C11B N5B C10B N4B 0.7(4) . . . . ?
C11B N5B C10B C9B 179.0(4) . . . . ?
C11B C12B C13B C14B -0.7(6) . . . . ?
C12B C11B C16B N4B -178.3(4) . . . . ?
C12B C11B C16B C15B 1.7(6) . . . . ?
C12B C13B C14B C15B 0.6(6) . . . . ?
C13B C14B C15B C16B 0.6(6) . . . . ?
C14B C15B C16B N4B 178.3(4) . . . . ?
C14B C15B C16B C11B -1.7(6) . . . . ?
C16B N4B C10B N5B -0.6(4) . . . . ?
C16B N4B C10B C9B -178.9(3) . . . . ?
C16B C11B C12B C13B -0.4(6) . . . . ?
C17B N1B C1B C2B -88.5(4) . . . . ?
C17B N1B C9B C10B 150.6(3) . . . . ?
C18B N6B C24B C19B -0.6(4) . . . . ?
C18B N6B C24B C23B -178.4(4) . . . . ?
C18B N7B C19B C20B 178.5(4) . . . . ?
C18B N7B C19B C24B -1.2(4) . . . . ?
C19B N7B C18B N6B 0.9(4) . . . . ?
C19B N7B C18B C17B -178.8(3) . . . . ?
C19B C20B C21B C22B -2.0(6) . . . . ?
C20B C19B C24B N6B -178.6(3) . . . . ?
C20B C19B C24B C23B -0.6(6) . . . . ?
C20B C21B C22B C23B 1.1(6) . . . . ?
C21B C22B C23B C24B 0.2(6) . . . . ?
C22B C23B C24B N6B 177.1(4) . . . . ?
C22B C23B C24B C19B -0.5(5) . . . . ?
C24B N6B C18B N7B -0.2(4) . . . . ?
C24B N6B C18B C17B 179.6(3) . . . . ?
C24B C19B C20B C21B 1.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 762.4 192.6 ?
2 0.500 0.500 0.500 762.4 192.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

