# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 2302657'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H42 Br2 N2 Ni'
_chemical_formula_sum            'C45 H42 Br2 N2 Ni'
_chemical_formula_weight         829.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Ni Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   17.1583(5)
_cell_length_b                   22.9892(6)
_cell_length_c                   9.3758(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.252(3)
_cell_angle_gamma                90
_cell_volume                     3692.38(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.4870
_cell_measurement_theta_min      2.5660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25573
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.022
_diffrn_reflns_theta_min         2.579
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  19.00   0.50    0.40    --  -47.70  33.00 -66.00   54
  2  ω   -120.00 -52.00   0.50    0.40    --  -47.70 -33.00 134.00  136
  3  ω     54.00 106.00   0.50    0.40    --   47.70  33.00 -66.00  104
  4  ω    -26.00  41.00   0.50    0.40    --   47.70 -33.00 134.00  134
  5  ω   -168.00-131.00   0.50    2.50    -- -104.50 -33.00 134.00   74
  6  ω     94.00 177.00   0.50    2.50    --  107.36  33.00 -66.00  166
  7  ω    -19.00  25.00   0.50    0.40    --   47.70 -19.00   0.00   88
  8  ω     19.00  91.00   0.50    0.40    --   47.70-125.00   0.00  144
  9  ω    -62.00 -37.00   0.50    2.50    -- -104.50  57.00 150.00   50
 10  ω   -102.00 -41.00   0.50    2.50    -- -104.50  77.00   0.00  122
 11  ω    -61.00 -32.00   0.50    2.50    -- -104.50  57.00 -60.00   58
 12  ω    -62.00 -32.00   0.50    2.50    -- -104.50  57.00 -90.00   60
 13  ω     36.00 105.00   0.50    2.50    --  107.36 -77.00-150.00  138
 14  ω     36.00  72.00   0.50    2.50    --  107.36 -77.00 120.00   72
 15  ω     38.00  67.00   0.50    2.50    --  107.36 -57.00  30.00   58
 16  ω     40.00  66.00   0.50    2.50    --  107.36 -57.00 150.00   52
 17  ω     39.00  67.00   0.50    2.50    --  107.36 -57.00 -90.00   56
 18  ω     37.00 108.00   0.50    2.50    --  107.36-125.00  60.00  142
 19  ω     36.00  92.00   0.50    2.50    --  107.36 -77.00  30.00  112
 20  ω     42.00  97.00   0.50    2.50    --  107.36 -99.00-150.00  110
 21  ω    102.00 174.00   0.50    2.50    --  107.36  57.00 150.00  144
 22  ω     36.00  67.00   0.50    2.50    --  107.36 -57.00 -30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398269000
_diffrn_orient_matrix_UB_12      0.0234016000
_diffrn_orient_matrix_UB_13      -0.1397673000
_diffrn_orient_matrix_UB_21      -0.0730185000
_diffrn_orient_matrix_UB_22      0.0157711000
_diffrn_orient_matrix_UB_23      0.0803252000
_diffrn_orient_matrix_UB_31      0.0342407000
_diffrn_orient_matrix_UB_32      0.0608013000
_diffrn_orient_matrix_UB_33      0.0327239000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6443
_reflns_number_total             7534
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.071
_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)+(0.0162P)²+9.7559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C30(H30), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C25(H25), C29(H29), C20(H20), C19(H19), C21(H21),
 C38(H38), C32(H32), C23(H23), C28(H28), C3(H3), C40(H40), C41(H41), C39(H39),
 C1(H1), C42(H42), C22(H22), C27(H27), C36(H36), C26(H26), C2(H2), C33(H33),
 C35(H35), C34(H34)
2.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br2 Br 0.42483(2) 0.45455(2) 0.44749(5) 0.03501(12) Uani 1 1 d . . . . .
Br1 Br 0.62462(3) 0.39040(2) 0.63635(5) 0.03939(12) Uani 1 1 d . . . . .
Ni1 Ni 0.56819(4) 0.44575(2) 0.43745(6) 0.02687(15) Uani 1 1 d . . . . .
N2 N 0.66278(18) 0.45665(12) 0.3174(3) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.5629(2) 0.37209(13) 0.3137(4) 0.0354(7) Uani 1 1 d . . . . .
C12 C 0.7733(2) 0.51596(15) 0.4116(4) 0.0281(7) Uani 1 1 d . . . . .
C18 C 0.8297(2) 0.48585(15) 0.6595(4) 0.0293(8) Uani 1 1 d . . . . .
C37 C 0.9006(2) 0.67122(15) 0.2361(4) 0.0311(8) Uani 1 1 d . . . . .
C17 C 0.7975(2) 0.46612(15) 0.5119(4) 0.0300(8) Uani 1 1 d . . . . .
H17 H 0.748110 0.444765 0.529192 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7074(2) 0.50995(15) 0.3178(4) 0.0286(7) Uani 1 1 d . . . . .
C14 C 0.7885(2) 0.61517(16) 0.3295(4) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.8132(2) 0.56866(15) 0.4160(4) 0.0297(8) Uani 1 1 d . . . . .
H13 H 0.858162 0.573017 0.479041 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6282(2) 0.36212(16) 0.2425(4) 0.0338(8) Uani 1 1 d . . . . .
C24 C 0.8496(2) 0.42204(16) 0.4438(4) 0.0328(8) Uani 1 1 d . . . . .
C6 C 0.6801(2) 0.41401(16) 0.2348(4) 0.0307(8) Uani 1 1 d . . . . .
C15 C 0.7216(2) 0.60830(16) 0.2400(4) 0.0327(8) Uani 1 1 d . . . . .
H15 H 0.704901 0.639858 0.180378 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8345(2) 0.67193(16) 0.3381(4) 0.0326(8) Uani 1 1 d . . . . .
H30 H 0.859769 0.673827 0.436770 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6781(2) 0.55692(16) 0.2341(4) 0.0306(8) Uani 1 1 d . . . . .
C31 C 0.7824(3) 0.72601(17) 0.3208(4) 0.0373(9) Uani 1 1 d . . . . .
C43 C 0.6001(2) 0.55269(18) 0.1492(4) 0.0374(9) Uani 1 1 d . . . . .
H43 H 0.568308 0.522944 0.197557 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9133(3) 0.43824(18) 0.3695(4) 0.0393(9) Uani 1 1 d . . . . .
H25 H 0.924435 0.478347 0.357108 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7432(3) 0.41640(18) 0.1302(4) 0.0392(9) Uani 1 1 d . . . . .
H7A H 0.789675 0.395421 0.171051 0.047 Uiso 1 1 calc R U . . .
H7B H 0.758297 0.457486 0.116341 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6437(3) 0.30741(18) 0.1838(5) 0.0444(10) Uani 1 1 d . . . . .
C29 C 0.8342(3) 0.36303(17) 0.4608(5) 0.0382(9) Uani 1 1 d . . . . .
H29 H 0.790577 0.351160 0.511772 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8088(3) 0.5368(2) 0.8791(5) 0.0443(10) Uani 1 1 d . . . . .
H20 H 0.777370 0.561876 0.932296 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7840(2) 0.52080(19) 0.7414(4) 0.0385(9) Uani 1 1 d . . . . .
H19 H 0.734832 0.534017 0.702544 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8783(3) 0.5168(2) 0.9391(5) 0.0451(10) Uani 1 1 d . . . . .
H21 H 0.894806 0.527459 1.033882 0.054 Uiso 1 1 calc R U . . .
C38 C 0.8854(3) 0.66673(19) 0.0896(4) 0.0421(10) Uani 1 1 d . . . . .
H38 H 0.833057 0.663519 0.051754 0.050 Uiso 1 1 calc R U . . .
C45 C 0.6076(3) 0.5321(2) -0.0047(5) 0.0533(12) Uani 1 1 d . . . . .
H45A H 0.639816 0.559668 -0.055110 0.080 Uiso 1 1 calc R U . . .
H45B H 0.555630 0.529791 -0.053463 0.080 Uiso 1 1 calc R U . . .
H45C H 0.632137 0.493575 -0.004190 0.080 Uiso 1 1 calc R U . . .
C32 C 0.7143(3) 0.7294(2) 0.3920(5) 0.0480(11) Uani 1 1 d . . . . .
H32 H 0.698067 0.696998 0.445913 0.058 Uiso 1 1 calc R U . . .
C23 C 0.9003(3) 0.46675(19) 0.7208(5) 0.0439(10) Uani 1 1 d . . . . .
H23 H 0.933427 0.443442 0.666417 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8823(3) 0.32136(18) 0.4034(5) 0.0450(11) Uani 1 1 d . . . . .
H28 H 0.871463 0.281189 0.415586 0.054 Uiso 1 1 calc R U . . .
C3 C 0.5870(3) 0.26464(18) 0.1986(6) 0.0530(12) Uani 1 1 d . . . . .
H3 H 0.594551 0.227234 0.158579 0.064 Uiso 1 1 calc R U . . .
C44 C 0.5544(3) 0.6099(2) 0.1495(5) 0.0467(11) Uani 1 1 d . . . . .
H44A H 0.550570 0.623251 0.248074 0.070 Uiso 1 1 calc R U . . .
H44B H 0.501890 0.603655 0.105491 0.070 Uiso 1 1 calc R U . . .
H44C H 0.581491 0.639287 0.095090 0.070 Uiso 1 1 calc R U . . .
C40 C 1.0224(3) 0.6708(2) 0.0531(5) 0.0492(11) Uani 1 1 d . . . . .
H40 H 1.063907 0.670367 -0.009802 0.059 Uiso 1 1 calc R U . . .
C41 C 1.0382(3) 0.6755(2) 0.1977(6) 0.0516(12) Uani 1 1 d . . . . .
H41 H 1.090718 0.678207 0.235211 0.062 Uiso 1 1 calc R U . . .
C39 C 0.9456(3) 0.6669(2) -0.0013(5) 0.0493(11) Uani 1 1 d . . . . .
H39 H 0.934625 0.664269 -0.101595 0.059 Uiso 1 1 calc R U . . .
C1 C 0.5111(3) 0.33005(18) 0.3278(6) 0.0482(11) Uani 1 1 d . . . . .
H1 H 0.466166 0.337541 0.379465 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7191(3) 0.2926(2) 0.1173(5) 0.0509(12) Uani 1 1 d . . . . .
H10A H 0.720322 0.250184 0.099840 0.061 Uiso 1 1 calc R U . . .
H10B H 0.762949 0.301978 0.186790 0.061 Uiso 1 1 calc R U . . .
C42 C 0.9770(3) 0.6761(2) 0.2897(5) 0.0448(10) Uani 1 1 d . . . . .
H42 H 0.987883 0.679958 0.389697 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9238(3) 0.4812(2) 0.8612(5) 0.0535(12) Uani 1 1 d . . . . .
H22 H 0.971377 0.466248 0.903036 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9456(3) 0.3382(2) 0.3289(5) 0.0488(11) Uani 1 1 d . . . . .
H27 H 0.978052 0.309719 0.289042 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8038(3) 0.77397(18) 0.2422(5) 0.0489(11) Uani 1 1 d . . . . .
H36 H 0.850262 0.772745 0.191796 0.059 Uiso 1 1 calc R U . . .
C26 C 0.9615(3) 0.3967(2) 0.3126(5) 0.0490(11) Uani 1 1 d . . . . .
H26 H 1.005363 0.408465 0.262363 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5210(3) 0.27513(19) 0.2688(6) 0.0564(13) Uani 1 1 d . . . . .
H2 H 0.482650 0.245706 0.277262 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7186(3) 0.3897(2) -0.0161(5) 0.0501(11) Uani 1 1 d . . . . .
H8A H 0.662415 0.397491 -0.037720 0.060 Uiso 1 1 calc R U . . .
H8B H 0.748079 0.408916 -0.090589 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7326(3) 0.3240(2) -0.0227(5) 0.0565(13) Uani 1 1 d . . . . .
H9A H 0.697403 0.307158 -0.099281 0.068 Uiso 1 1 calc R U . . .
H9B H 0.786979 0.316929 -0.048467 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6692(3) 0.7795(2) 0.3857(6) 0.0612(14) Uani 1 1 d . . . . .
H33 H 0.623090 0.781506 0.436926 0.073 Uiso 1 1 calc R U . . .
C35 C 0.7582(4) 0.8235(2) 0.2364(6) 0.0624(15) Uani 1 1 d . . . . .
H35 H 0.773918 0.856125 0.183091 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6910(4) 0.8260(2) 0.3062(7) 0.0700(17) Uani 1 1 d . . . . .
H34 H 0.659258 0.859880 0.299789 0.084 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
Br2 Ni1 2.4752(7) . ?
Br2 Ni1 2.5332(7) 3_666 ?
Br1 Ni1 2.4144(7) . ?
Ni1 N2 2.043(3) . ?
Ni1 N1 2.052(3) . ?
N2 C11 1.445(5) . ?
N2 C6 1.294(5) . ?
N1 C5 1.356(5) . ?
N1 C1 1.324(5) . ?
C12 C17 1.525(5) . ?
C12 C11 1.399(5) . ?
C12 C13 1.391(5) . ?
C18 C17 1.530(5) . ?
C18 C19 1.385(6) . ?
C18 C23 1.383(6) . ?
C37 C30 1.525(5) . ?
C37 C38 1.387(6) . ?
C37 C42 1.381(6) . ?
C17 H17 1.0000 . ?
C17 C24 1.517(5) . ?
C11 C16 1.411(5) . ?
C14 C13 1.393(5) . ?
C14 C15 1.392(5) . ?
C14 C30 1.525(5) . ?
C13 H13 0.9500 . ?
C5 C6 1.493(5) . ?
C5 C4 1.404(5) . ?
C24 C25 1.381(6) . ?
C24 C29 1.393(5) . ?
C6 C7 1.503(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.535(6) . ?
C16 C43 1.520(6) . ?
C31 C32 1.381(7) . ?
C31 C36 1.387(6) . ?
C43 H43 1.0000 . ?
C43 C45 1.531(6) . ?
C43 C44 1.531(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.540(6) . ?
C4 C3 1.396(7) . ?
C4 C10 1.507(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(6) . ?
C20 C21 1.368(6) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.370(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.386(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.363(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.372(7) . ?
C40 C39 1.388(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(7) . ?
C39 H39 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.392(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.527(7) . ?
C42 H42 0.9500 . ?
C22 H22 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(7) . ?
C26 H26 0.9500 . ?
C2 H2 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.531(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.368(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.359(9) . ?
C34 H34 0.9500 . ?

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
Ni1 Br2 Ni1 93.85(2) . 3_666 ?
Br2 Ni1 Br2 86.15(2) . 3_666 ?
Br1 Ni1 Br2 98.09(3) . 3_666 ?
Br1 Ni1 Br2 111.69(3) . . ?
N2 Ni1 Br2 95.96(8) . 3_666 ?
N2 Ni1 Br2 146.45(9) . . ?
N2 Ni1 Br1 101.19(9) . . ?
N2 Ni1 N1 78.51(13) . . ?
N1 Ni1 Br2 94.40(10) . . ?
N1 Ni1 Br2 170.78(10) . 3_666 ?
N1 Ni1 Br1 90.27(10) . . ?
C11 N2 Ni1 122.7(2) . . ?
C6 N2 Ni1 116.9(3) . . ?
C6 N2 C11 120.3(3) . . ?
C5 N1 Ni1 114.0(2) . . ?
C1 N1 Ni1 123.7(3) . . ?
C1 N1 C5 120.2(4) . . ?
C11 C12 C17 119.7(3) . . ?
C13 C12 C17 121.3(3) . . ?
C13 C12 C11 118.9(3) . . ?
C19 C18 C17 119.1(3) . . ?
C23 C18 C17 123.0(3) . . ?
C23 C18 C19 117.6(4) . . ?
C38 C37 C30 121.2(4) . . ?
C42 C37 C30 119.7(4) . . ?
C42 C37 C38 119.2(4) . . ?
C12 C17 C18 114.0(3) . . ?
C12 C17 H17 105.4 . . ?
C18 C17 H17 105.4 . . ?
C24 C17 C12 112.9(3) . . ?
C24 C17 C18 112.8(3) . . ?
C24 C17 H17 105.4 . . ?
C12 C11 N2 119.6(3) . . ?
C12 C11 C16 121.6(3) . . ?
C16 C11 N2 118.4(3) . . ?
C13 C14 C30 119.1(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C30 122.4(3) . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
N1 C5 C6 113.6(3) . . ?
N1 C5 C4 121.6(4) . . ?
C4 C5 C6 124.8(4) . . ?
C25 C24 C17 122.4(3) . . ?
C25 C24 C29 118.8(4) . . ?
C29 C24 C17 118.8(4) . . ?
N2 C6 C5 114.8(3) . . ?
N2 C6 C7 124.1(4) . . ?
C5 C6 C7 121.0(3) . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.7(3) . . ?
C16 C15 H15 118.6 . . ?
C37 C30 C14 111.0(3) . . ?
C37 C30 H30 106.4 . . ?
C37 C30 C31 113.1(3) . . ?
C14 C30 H30 106.4 . . ?
C14 C30 C31 113.0(3) . . ?
C31 C30 H30 106.4 . . ?
C11 C16 C43 121.2(3) . . ?
C15 C16 C11 116.9(4) . . ?
C15 C16 C43 121.8(3) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 C36 118.0(4) . . ?
C36 C31 C30 122.0(4) . . ?
C16 C43 H43 107.0 . . ?
C16 C43 C45 113.3(4) . . ?
C16 C43 C44 112.3(3) . . ?
C45 C43 H43 107.0 . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C45 109.7(4) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.3(4) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C5 C4 C10 123.4(4) . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 C10 120.1(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(4) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
C18 C23 H23 119.5 . . ?
C18 C23 C22 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 119.9(4) . . ?
C39 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(5) . . ?
C2 C1 H1 119.2 . . ?
C4 C10 H10A 108.5 . . ?
C4 C10 H10B 108.5 . . ?
C4 C10 C9 115.2(4) . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C37 C42 C41 120.4(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 113.2(4) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C10 C9 C8 113.5(4) . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35 119.6 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C11 C12 92.9(4) . . . . ?
Ni1 N2 C11 C16 -80.2(4) . . . . ?
Ni1 N2 C6 C5 -1.1(4) . . . . ?
Ni1 N2 C6 C7 174.5(3) . . . . ?
Ni1 N1 C5 C6 -16.5(4) . . . . ?
Ni1 N1 C5 C4 163.1(3) . . . . ?
Ni1 N1 C1 C2 -163.6(4) . . . . ?
N2 C11 C16 C15 178.3(3) . . . . ?
N2 C11 C16 C43 2.0(5) . . . . ?
N2 C6 C7 C8 -136.6(4) . . . . ?
N1 C5 C6 N2 11.8(5) . . . . ?
N1 C5 C6 C7 -164.0(4) . . . . ?
N1 C5 C4 C3 2.2(6) . . . . ?
N1 C5 C4 C10 -173.4(4) . . . . ?
N1 C1 C2 C3 1.9(8) . . . . ?
C12 C17 C24 C25 47.4(5) . . . . ?
C12 C17 C24 C29 -134.7(4) . . . . ?
C12 C11 C16 C15 5.4(5) . . . . ?
C12 C11 C16 C43 -170.9(3) . . . . ?
C18 C17 C24 C25 -83.6(5) . . . . ?
C18 C17 C24 C29 94.3(4) . . . . ?
C18 C23 C22 C21 -2.8(8) . . . . ?
C37 C30 C31 C32 171.5(4) . . . . ?
C37 C30 C31 C36 -12.7(5) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C17 C12 C11 N2 0.3(5) . . . . ?
C17 C12 C11 C16 173.1(3) . . . . ?
C17 C12 C13 C14 -176.6(3) . . . . ?
C17 C18 C19 C20 176.0(4) . . . . ?
C17 C18 C23 C22 -173.4(4) . . . . ?
C17 C24 C25 C26 177.8(4) . . . . ?
C17 C24 C29 C28 -178.0(4) . . . . ?
C11 N2 C6 C5 -178.6(3) . . . . ?
C11 N2 C6 C7 -3.0(6) . . . . ?
C11 C12 C17 C18 -143.1(3) . . . . ?
C11 C12 C17 C24 86.5(4) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C11 C16 C43 C45 -92.6(4) . . . . ?
C11 C16 C43 C44 142.3(4) . . . . ?
C14 C15 C16 C11 -3.7(6) . . . . ?
C14 C15 C16 C43 172.6(4) . . . . ?
C14 C30 C31 C32 44.3(5) . . . . ?
C14 C30 C31 C36 -139.9(4) . . . . ?
C13 C12 C17 C18 33.8(5) . . . . ?
C13 C12 C17 C24 -96.6(4) . . . . ?
C13 C12 C11 N2 -176.6(3) . . . . ?
C13 C12 C11 C16 -3.8(5) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C13 C14 C30 C37 87.9(4) . . . . ?
C13 C14 C30 C31 -143.9(4) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
C5 C6 C7 C8 38.8(5) . . . . ?
C5 C4 C3 C2 -1.4(7) . . . . ?
C5 C4 C10 C9 -68.4(6) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C24 C29 C28 C27 -0.2(7) . . . . ?
C6 N2 C11 C12 -89.8(4) . . . . ?
C6 N2 C11 C16 97.2(4) . . . . ?
C6 C5 C4 C3 -178.3(4) . . . . ?
C6 C5 C4 C10 6.0(7) . . . . ?
C6 C7 C8 C9 -87.0(5) . . . . ?
C15 C14 C13 C12 1.3(6) . . . . ?
C15 C14 C30 C37 -93.3(4) . . . . ?
C15 C14 C30 C31 35.0(5) . . . . ?
C15 C16 C43 C45 91.2(5) . . . . ?
C15 C16 C43 C44 -33.8(5) . . . . ?
C30 C37 C38 C39 179.2(4) . . . . ?
C30 C37 C42 C41 179.9(4) . . . . ?
C30 C14 C13 C12 -179.8(3) . . . . ?
C30 C14 C15 C16 -178.3(4) . . . . ?
C30 C31 C32 C33 175.4(4) . . . . ?
C30 C31 C36 C35 -175.6(4) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C31 C36 C35 C34 -0.8(8) . . . . ?
C25 C24 C29 C28 -0.1(6) . . . . ?
C7 C8 C9 C10 35.4(6) . . . . ?
C4 C5 C6 N2 -167.8(4) . . . . ?
C4 C5 C6 C7 16.4(6) . . . . ?
C4 C3 C2 C1 -0.6(8) . . . . ?
C4 C10 C9 C8 48.6(6) . . . . ?
C29 C24 C25 C26 -0.1(6) . . . . ?
C29 C28 C27 C26 0.6(7) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C19 C18 C17 C12 57.0(5) . . . . ?
C19 C18 C17 C24 -172.5(4) . . . . ?
C19 C18 C23 C22 1.4(7) . . . . ?
C19 C20 C21 C22 0.7(7) . . . . ?
C21 C20 C19 C18 -2.1(7) . . . . ?
C38 C37 C30 C14 62.5(5) . . . . ?
C38 C37 C30 C31 -65.8(5) . . . . ?
C38 C37 C42 C41 -1.2(6) . . . . ?
C32 C31 C36 C35 0.3(7) . . . . ?
C32 C33 C34 C35 -1.8(8) . . . . ?
C23 C18 C17 C12 -128.3(4) . . . . ?
C23 C18 C17 C24 2.2(5) . . . . ?
C23 C18 C19 C20 1.0(6) . . . . ?
C28 C27 C26 C25 -0.8(7) . . . . ?
C3 C4 C10 C9 116.1(5) . . . . ?
C40 C41 C42 C37 1.0(7) . . . . ?
C41 C40 C39 C38 -0.9(7) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 N1 C5 C4 -1.0(6) . . . . ?
C10 C4 C3 C2 174.4(5) . . . . ?
C42 C37 C30 C14 -118.7(4) . . . . ?
C42 C37 C30 C31 113.1(4) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C36 C31 C32 C33 -0.5(7) . . . . ?
C36 C35 C34 C33 1.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_Ni4
_database_code_depnum_ccdc_archive 'CCDC 2302658'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2023-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H35 Br2 Cl N2 Ni, C H2 Cl2'
_chemical_formula_sum            'C43 H37 Br2 Cl3 N2 Ni'
_chemical_formula_weight         906.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   24.1230(2)
_cell_length_b                   10.94452(8)
_cell_length_c                   30.6237(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.5690(10)
_cell_angle_gamma                90
_cell_volume                     7707.96(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35579
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.8870
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    5.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52421
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.188
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     87.00 173.00   0.50    0.15    --  107.36  77.00-120.00  172
  2  ω     95.00 175.00   0.50    0.15    --  107.36  57.00 -90.00  160
  3  ω    103.00 177.00   0.50    0.15    --  107.36  77.00 150.00  148
  4  ω     43.00  69.00   0.50    0.10    --   47.70-142.00 109.00   52
  5  ω     36.00 124.00   0.50    0.15    --  107.36-142.00 109.00  176
  6  ω     35.00  75.00   0.50    0.15    --  107.36-125.00  30.00   80
  7  ω     63.00  88.00   0.50    0.15    --  107.36 -99.00 -30.00   50
  8  ω     78.00 104.00   0.50    0.15    --  107.36 -99.00 -60.00   52
  9  ω     35.00  62.00   0.50    0.15    --  107.36 -99.00 -30.00   54
 10  ω     35.00 114.00   0.50    0.15    --  107.36-128.00 -79.00  158
 11  ω     35.00  90.00   0.50    0.15    --  107.36-125.00-120.00  110
 12  ω     22.00  64.00   0.50    0.10    --   47.70-128.00 -79.00   84
 13  ω     75.00 101.00   0.50    0.15    --  107.36 -99.00 150.00   52
 14  ω     45.00  72.00   0.50    0.15    --  107.36 -99.00 150.00   54
 15  ω     48.00 101.00   0.50    0.15    --  107.36 -99.00 120.00  106
 16  ω     40.00  66.00   0.50    0.15    --  107.36 -57.00 -90.00   52
 17  ω    -27.00  27.00   0.50    0.10    --   47.70 -19.00 120.00  108
 18  ω     43.00  69.00   0.50    0.15    --  107.36 -57.00 120.00   52
 19  ω    -24.00  29.00   0.50    0.10    --   47.70 -19.00-120.00  106
 20  ω     38.00  68.00   0.50    0.15    --  107.36 -57.00 -30.00   60
 21  ω    104.00 129.00   0.50    0.15    --  107.36 128.00  -4.00   50
 22  ω    133.00 178.00   0.50    0.15    --  107.36 125.00  30.00   90
 23  ω     70.00  95.00   0.50    0.15    --  107.36 142.00 165.00   50
 24  ω     70.00  96.00   0.50    0.10    --   47.70 142.00 165.00   52
 25  ω     81.00 117.00   0.50    0.15    --  107.36 125.00  30.00   72
 26  ω   -111.00 -65.00   0.50    0.15    -- -104.50 125.00  60.00   92
 27  ω   -119.00 -36.00   0.50    0.15    -- -104.50 135.00  32.77  166
 28  ω   -129.00 -81.00   0.50    0.15    -- -104.50 151.00 -60.32   96
 29  ω   -100.00 -55.00   0.50    0.15    -- -104.50 128.00  -4.00   90
 30  ω    -94.00 -30.00   0.50    0.10    --  -47.70 128.00  -4.00  128
 31  ω   -123.00 -85.00   0.50    0.15    -- -104.50 142.00 165.00   76
 32  ω   -103.00 -45.00   0.50    0.10    --  -47.70 142.00 165.00  116
 33  ω    -22.00  27.00   0.50    0.10    --  -47.70  19.00  90.00   98
 34  ω    -62.00 -37.00   0.50    0.15    -- -104.50  57.00   0.00   50
 35  ω    -59.00 -33.00   0.50    0.15    -- -104.50  57.00 -30.00   52
 36  ω    -64.00 -38.00   0.50    0.15    -- -104.50  77.00-180.00   52
 37  ω   -150.00 -98.00   0.50    0.15    -- -104.50 -19.00  30.00  104
 38  ω   -117.00 -40.00   0.50    0.10    --  -47.70 -77.00 120.00  154
 39  ω   -121.00 -95.00   0.50    0.15    -- -104.50 -49.00 -14.12   52
 40  ω   -171.00-136.00   0.50    0.15    -- -104.50 -49.00 -14.12   70
 41  ω   -168.00 -94.00   0.50    0.15    -- -104.50 -46.00-169.83  148
 42  ω   -107.00 -80.00   0.50    0.10    --  -47.70-125.00-150.00   54
 43  ω    -93.00 -63.00   0.50    0.10    --  -47.70-142.00 109.00   60
 44  ω   -117.00 -80.00   0.50    0.10    --  -47.70-125.00  60.00   74
 45  ω    -98.00 -73.00   0.50    0.10    --  -47.70-128.00 -79.00   50
 46  ω   -147.00-122.00   0.50    0.15    -- -104.50-128.00 -79.00   50
 47  ω   -135.00 -92.00   0.50    0.15    -- -104.50-142.00 109.00   86
 48  ω    -87.00 -62.00   0.50    0.15    -- -104.50-142.00 109.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0112299000
_diffrn_orient_matrix_UB_12      -0.0943355000
_diffrn_orient_matrix_UB_13      -0.0390542000
_diffrn_orient_matrix_UB_21      0.0231539000
_diffrn_orient_matrix_UB_22      -0.1023156000
_diffrn_orient_matrix_UB_23      0.0353541000
_diffrn_orient_matrix_UB_31      -0.0618355000
_diffrn_orient_matrix_UB_32      -0.0211535000
_diffrn_orient_matrix_UB_33      0.0030911000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7381
_reflns_number_total             8019
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.000051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+26.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1138
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C36(H36), C1(H1), C42(H42), C38(H38), C3(H3), C23(H23),
 C2(H2), C41(H41), C29(H29), C25(H25), C22(H22), C39(H39), C32(H32), C19(H19),
 C34(H34), C40(H40), C33(H33), C35(H35), C26(H26), C21(H21), C20(H20), C27(H27),
  C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32349(2) 0.22980(3) 0.26727(2) 0.03302(10) Uani 1 1 d . . . . .
Br2 Br 0.26958(2) 0.54542(3) 0.22023(2) 0.03405(10) Uani 1 1 d . . . . .
Ni1 Ni 0.26162(2) 0.40012(4) 0.27710(2) 0.02090(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34349(3) 0.26026(7) 0.39694(2) 0.03313(16) Uani 1 1 d . . . . .
Cl49 Cl 0.22967(6) 0.12090(12) 0.41352(5) 0.0742(3) Uani 1 1 d . . . . .
Cl51 Cl 0.13177(7) 0.25450(15) 0.35130(5) 0.0880(4) Uani 1 1 d . . . . .
N2 N 0.32361(9) 0.4736(2) 0.33335(7) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.21166(10) 0.5107(2) 0.30369(8) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.38278(11) 0.4321(2) 0.34983(9) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.39731(11) 0.3344(2) 0.38009(9) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.45474(12) 0.2962(2) 0.39903(9) 0.0240(5) Uani 1 1 d . . . . .
H13 H 0.463757 0.230830 0.420436 0.029 Uiso 1 1 calc R U . . .
C5 C 0.24243(11) 0.5886(2) 0.33662(9) 0.0224(5) Uani 1 1 d . . . . .
C30 C 0.41282(11) 0.5981(2) 0.30348(9) 0.0220(5) Uani 1 1 d . . . . .
H30 H 0.370789 0.592239 0.285371 0.026 Uiso 1 1 calc R U . . .
C6 C 0.30492(11) 0.5536(2) 0.35645(9) 0.0217(5) Uani 1 1 d . . . . .
C16 C 0.42633(11) 0.4875(2) 0.33503(8) 0.0209(5) Uani 1 1 d . . . . .
C37 C 0.41993(12) 0.7159(2) 0.33105(9) 0.0246(5) Uani 1 1 d . . . . .
C31 C 0.44730(11) 0.5977(2) 0.26890(9) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.57637(11) 0.2184(3) 0.43972(9) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.49858(11) 0.3545(2) 0.38633(9) 0.0224(5) Uani 1 1 d . . . . .
C15 C 0.48325(11) 0.4451(2) 0.35288(9) 0.0233(5) Uani 1 1 d . . . . .
H15 H 0.512637 0.479264 0.341811 0.028 Uiso 1 1 calc R U . . .
C18 C 0.59110(12) 0.4462(3) 0.43543(9) 0.0251(5) Uani 1 1 d . . . . .
C36 C 0.49019(12) 0.6824(3) 0.26960(10) 0.0309(6) Uani 1 1 d . . . . .
H36 H 0.500223 0.742457 0.293087 0.037 Uiso 1 1 calc R U . . .
C4 C 0.21721(12) 0.6921(3) 0.34906(9) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.15476(12) 0.5281(3) 0.28458(10) 0.0292(6) Uani 1 1 d . . . . .
H1 H 0.133234 0.471342 0.262469 0.035 Uiso 1 1 calc R U . . .
C42 C 0.37741(13) 0.8056(3) 0.31830(10) 0.0291(6) Uani 1 1 d . . . . .
H42 H 0.343457 0.791202 0.293321 0.035 Uiso 1 1 calc R U . . .
C17 C 0.56304(11) 0.3315(2) 0.40957(9) 0.0239(5) Uani 1 1 d . . . . .
H17 H 0.581172 0.318419 0.384572 0.029 Uiso 1 1 calc R U . . .
C38 C 0.46871(13) 0.7379(3) 0.36878(10) 0.0317(6) Uani 1 1 d . . . . .
H38 H 0.497626 0.676549 0.378698 0.038 Uiso 1 1 calc R U . . .
C3 C 0.15796(13) 0.7099(3) 0.32732(10) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.139369 0.780632 0.334252 0.036 Uiso 1 1 calc R U . . .
C23 C 0.64623(13) 0.4817(3) 0.43475(10) 0.0315(6) Uani 1 1 d . . . . .
H23 H 0.665759 0.435441 0.417633 0.038 Uiso 1 1 calc R U . . .
C2 C 0.12623(13) 0.6273(3) 0.29623(10) 0.0324(6) Uani 1 1 d . . . . .
H2 H 0.085499 0.637539 0.282880 0.039 Uiso 1 1 calc R U . . .
C7 C 0.34039(12) 0.6023(3) 0.40247(9) 0.0283(6) Uani 1 1 d . . . . .
H7A H 0.356591 0.682933 0.398156 0.034 Uiso 1 1 calc R U . . .
H7B H 0.373415 0.546340 0.415789 0.034 Uiso 1 1 calc R U . . .
C41 C 0.38393(15) 0.9170(3) 0.34177(11) 0.0361(7) Uani 1 1 d . . . . .
H41 H 0.354649 0.977930 0.332585 0.043 Uiso 1 1 calc R U . . .
C29 C 0.59586(14) 0.1124(3) 0.42414(11) 0.0347(6) Uani 1 1 d . . . . .
H29 H 0.600674 0.111270 0.394475 0.042 Uiso 1 1 calc R U . . .
C25 C 0.56941(15) 0.2159(3) 0.48318(11) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.556169 0.287099 0.494744 0.045 Uiso 1 1 calc R U . . .
C22 C 0.67293(15) 0.5838(3) 0.45872(11) 0.0399(7) Uani 1 1 d . . . . .
H22 H 0.710617 0.606772 0.457979 0.048 Uiso 1 1 calc R U . . .
C39 C 0.47523(15) 0.8487(3) 0.39185(11) 0.0388(7) Uani 1 1 d . . . . .
H39 H 0.508880 0.863211 0.417080 0.047 Uiso 1 1 calc R U . . .
C32 C 0.43366(14) 0.5106(3) 0.23414(10) 0.0319(6) Uani 1 1 d . . . . .
H32 H 0.404445 0.451488 0.233073 0.038 Uiso 1 1 calc R U . . .
C19 C 0.56319(13) 0.5169(3) 0.46024(11) 0.0347(7) Uani 1 1 d . . . . .
H19 H 0.525218 0.495208 0.460638 0.042 Uiso 1 1 calc R U . . .
C34 C 0.50523(16) 0.5944(3) 0.20243(12) 0.0414(8) Uani 1 1 d . . . . .
H34 H 0.525074 0.592726 0.179944 0.050 Uiso 1 1 calc R U . . .
C40 C 0.43291(17) 0.9382(3) 0.37824(12) 0.0398(7) Uani 1 1 d . . . . .
H40 H 0.437633 1.014066 0.394013 0.048 Uiso 1 1 calc R U . . .
C33 C 0.46213(16) 0.5092(3) 0.20118(11) 0.0389(7) Uani 1 1 d . . . . .
H33 H 0.452173 0.449560 0.177543 0.047 Uiso 1 1 calc R U . . .
C35 C 0.51889(14) 0.6808(3) 0.23627(12) 0.0400(7) Uani 1 1 d . . . . .
H35 H 0.548033 0.739867 0.237097 0.048 Uiso 1 1 calc R U . . .
C8 C 0.30488(13) 0.6160(3) 0.43631(10) 0.0308(6) Uani 1 1 d . . . . .
H8A H 0.275830 0.549412 0.430859 0.037 Uiso 1 1 calc R U . . .
H8B H 0.331280 0.606980 0.467917 0.037 Uiso 1 1 calc R U . . .
C9 C 0.27350(15) 0.7384(3) 0.43226(11) 0.0354(7) Uani 1 1 d . . . . .
H9A H 0.300454 0.799689 0.451160 0.042 Uiso 1 1 calc R U . . .
H9B H 0.240261 0.729826 0.444670 0.042 Uiso 1 1 calc R U . . .
C10 C 0.25104(15) 0.7852(3) 0.38281(11) 0.0345(6) Uani 1 1 d . . . . .
H10A H 0.225899 0.857195 0.382018 0.041 Uiso 1 1 calc R U . . .
H10B H 0.284606 0.812538 0.373068 0.041 Uiso 1 1 calc R U . . .
C26 C 0.58144(17) 0.1117(4) 0.50976(12) 0.0480(9) Uani 1 1 d . . . . .
H26 H 0.576099 0.111908 0.539253 0.058 Uiso 1 1 calc R U . . .
C21 C 0.64530(16) 0.6522(3) 0.48358(12) 0.0427(8) Uani 1 1 d . . . . .
H21 H 0.663911 0.721840 0.500122 0.051 Uiso 1 1 calc R U . . .
C20 C 0.59032(16) 0.6191(3) 0.48443(12) 0.0436(8) Uani 1 1 d . . . . .
H20 H 0.571065 0.666143 0.501544 0.052 Uiso 1 1 calc R U . . .
C27 C 0.60114(17) 0.0071(4) 0.49400(14) 0.0483(9) Uani 1 1 d . . . . .
H27 H 0.609536 -0.064297 0.512478 0.058 Uiso 1 1 calc R U . . .
C28 C 0.60844(17) 0.0078(3) 0.45116(14) 0.0472(8) Uani 1 1 d . . . . .
H28 H 0.622134 -0.063384 0.439979 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1969(3) 0.1825(7) 0.3591(2) 0.0987(19) Uiso 1 1 d . . . . .
H50A H 0.224254 0.241605 0.352386 0.118 Uiso 1 1 calc R U . . .
H50B H 0.191029 0.115670 0.336408 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.4626(5) . ?
Br1 Ni1 2.5296(5) 7 ?
Br2 Ni1 2.4084(5) . ?
Ni1 N2 2.072(2) . ?
Ni1 N1 2.043(2) . ?
Cl1 C12 1.736(3) . ?
Cl49 C50 1.749(7) . ?
Cl51 C50 1.708(7) . ?
N2 C11 1.436(3) . ?
N2 C6 1.290(3) . ?
N1 C5 1.358(4) . ?
N1 C1 1.333(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C5 C6 1.495(4) . ?
C5 C4 1.392(4) . ?
C30 H30 1.0000 . ?
C30 C16 1.522(3) . ?
C30 C37 1.522(4) . ?
C30 C31 1.531(4) . ?
C6 C7 1.508(4) . ?
C16 C15 1.395(4) . ?
C37 C42 1.388(4) . ?
C37 C38 1.399(4) . ?
C31 C36 1.384(4) . ?
C31 C32 1.393(4) . ?
C24 C17 1.520(4) . ?
C24 C29 1.389(4) . ?
C24 C25 1.391(4) . ?
C14 C15 1.393(4) . ?
C14 C17 1.523(3) . ?
C15 H15 0.9500 . ?
C18 C17 1.528(4) . ?
C18 C23 1.392(4) . ?
C18 C19 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.396(4) . ?
C4 C3 1.396(4) . ?
C4 C10 1.505(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.388(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.400(4) . ?
C17 H17 1.0000 . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.368(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(5) . ?
C2 H2 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.538(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.378(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(5) . ?
C34 C35 1.367(5) . ?
C40 H40 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.381(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.375(6) . ?
C28 H28 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 Br1 Ni1 93.874(17) . 7 ?
Br1 Ni1 Br1 86.124(17) . 7 ?
Br2 Ni1 Br1 102.218(19) . 7 ?
Br2 Ni1 Br1 103.169(19) . . ?
N2 Ni1 Br1 158.36(6) . 7 ?
N2 Ni1 Br1 94.78(6) . . ?
N2 Ni1 Br2 98.63(6) . . ?
N1 Ni1 Br1 161.71(7) . . ?
N1 Ni1 Br1 93.80(7) . 7 ?
N1 Ni1 Br2 94.73(7) . . ?
N1 Ni1 N2 78.66(9) . . ?
C11 N2 Ni1 124.12(16) . . ?
C6 N2 Ni1 115.81(17) . . ?
C6 N2 C11 119.8(2) . . ?
C5 N1 Ni1 114.35(17) . . ?
C1 N1 Ni1 124.3(2) . . ?
C1 N1 C5 119.7(2) . . ?
C12 C11 N2 120.1(2) . . ?
C12 C11 C16 119.1(2) . . ?
C16 C11 N2 120.8(2) . . ?
C11 C12 Cl1 119.8(2) . . ?
C11 C12 C13 121.8(2) . . ?
C13 C12 Cl1 118.3(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
N1 C5 C6 113.5(2) . . ?
N1 C5 C4 121.9(2) . . ?
C4 C5 C6 124.6(2) . . ?
C16 C30 H30 106.7 . . ?
C16 C30 C37 110.8(2) . . ?
C16 C30 C31 112.3(2) . . ?
C37 C30 H30 106.7 . . ?
C37 C30 C31 113.1(2) . . ?
C31 C30 H30 106.7 . . ?
N2 C6 C5 115.3(2) . . ?
N2 C6 C7 124.0(2) . . ?
C5 C6 C7 120.5(2) . . ?
C11 C16 C30 120.8(2) . . ?
C15 C16 C11 118.3(2) . . ?
C15 C16 C30 120.7(2) . . ?
C42 C37 C30 119.5(2) . . ?
C42 C37 C38 118.4(3) . . ?
C38 C37 C30 122.0(2) . . ?
C36 C31 C30 123.2(2) . . ?
C36 C31 C32 118.3(3) . . ?
C32 C31 C30 118.6(2) . . ?
C29 C24 C17 120.2(2) . . ?
C29 C24 C25 117.6(3) . . ?
C25 C24 C17 122.2(3) . . ?
C13 C14 C15 118.5(2) . . ?
C13 C14 C17 123.4(2) . . ?
C15 C14 C17 117.9(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.4(2) . . ?
C14 C15 H15 118.8 . . ?
C23 C18 C17 119.8(3) . . ?
C23 C18 C19 118.3(3) . . ?
C19 C18 C17 121.9(3) . . ?
C31 C36 H36 119.6 . . ?
C31 C36 C35 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C10 123.2(3) . . ?
C3 C4 C10 119.9(3) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.6(3) . . ?
C2 C1 H1 119.2 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C24 C17 C14 114.7(2) . . ?
C24 C17 C18 112.0(2) . . ?
C24 C17 H17 106.7 . . ?
C14 C17 C18 109.7(2) . . ?
C14 C17 H17 106.7 . . ?
C18 C17 H17 106.7 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C6 C7 C8 113.0(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C24 C29 H29 119.4 . . ?
C24 C29 C28 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C35 C34 C33 119.5(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.2(2) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C8 C9 C10 113.1(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C4 C10 C9 114.1(2) . . ?
C4 C10 H10A 108.7 . . ?
C4 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
Cl49 C50 H50A 108.2 . . ?
Cl49 C50 H50B 108.2 . . ?
Cl51 C50 Cl49 116.4(4) . . ?
Cl51 C50 H50A 108.2 . . ?
Cl51 C50 H50B 108.2 . . ?
H50A C50 H50B 107.3 . . ?

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 N2 C11 C12 -85.8(3) . . . . ?
Ni1 N2 C11 C16 92.8(3) . . . . ?
Ni1 N2 C6 C5 -5.0(3) . . . . ?
Ni1 N2 C6 C7 169.5(2) . . . . ?
Ni1 N1 C5 C6 -17.2(3) . . . . ?
Ni1 N1 C5 C4 161.2(2) . . . . ?
Ni1 N1 C1 C2 -161.8(2) . . . . ?
Cl1 C12 C13 C14 -179.6(2) . . . . ?
N2 C11 C12 Cl1 1.4(3) . . . . ?
N2 C11 C12 C13 -176.0(2) . . . . ?
N2 C11 C16 C30 3.9(4) . . . . ?
N2 C11 C16 C15 178.7(2) . . . . ?
N2 C6 C7 C8 -138.9(3) . . . . ?
N1 C5 C6 N2 14.7(3) . . . . ?
N1 C5 C6 C7 -160.0(2) . . . . ?
N1 C5 C4 C3 2.4(4) . . . . ?
N1 C5 C4 C10 -175.2(3) . . . . ?
N1 C1 C2 C3 1.5(4) . . . . ?
C11 N2 C6 C5 -179.0(2) . . . . ?
C11 N2 C6 C7 -4.5(4) . . . . ?
C11 C12 C13 C14 -2.1(4) . . . . ?
C11 C16 C15 C14 -3.3(4) . . . . ?
C12 C11 C16 C30 -177.4(2) . . . . ?
C12 C11 C16 C15 -2.6(4) . . . . ?
C12 C13 C14 C15 -3.7(4) . . . . ?
C12 C13 C14 C17 171.5(2) . . . . ?
C13 C14 C15 C16 6.5(4) . . . . ?
C13 C14 C17 C24 14.3(4) . . . . ?
C13 C14 C17 C18 -112.7(3) . . . . ?
C5 N1 C1 C2 2.6(4) . . . . ?
C5 C6 C7 C8 35.3(4) . . . . ?
C5 C4 C3 C2 1.7(4) . . . . ?
C5 C4 C10 C9 -68.6(4) . . . . ?
C30 C16 C15 C14 171.6(2) . . . . ?
C30 C37 C42 C41 -177.2(3) . . . . ?
C30 C37 C38 C39 176.8(3) . . . . ?
C30 C31 C36 C35 -177.6(3) . . . . ?
C30 C31 C32 C33 177.7(3) . . . . ?
C6 N2 C11 C12 87.6(3) . . . . ?
C6 N2 C11 C16 -93.8(3) . . . . ?
C6 C5 C4 C3 -179.3(2) . . . . ?
C6 C5 C4 C10 3.0(4) . . . . ?
C6 C7 C8 C9 -86.8(3) . . . . ?
C16 C11 C12 Cl1 -177.2(2) . . . . ?
C16 C11 C12 C13 5.3(4) . . . . ?
C16 C30 C37 C42 -134.0(3) . . . . ?
C16 C30 C37 C38 47.0(3) . . . . ?
C16 C30 C31 C36 -112.7(3) . . . . ?
C16 C30 C31 C32 69.4(3) . . . . ?
C37 C30 C16 C11 88.2(3) . . . . ?
C37 C30 C16 C15 -86.5(3) . . . . ?
C37 C30 C31 C36 13.6(4) . . . . ?
C37 C30 C31 C32 -164.2(2) . . . . ?
C37 C42 C41 C40 -0.4(4) . . . . ?
C37 C38 C39 C40 1.1(5) . . . . ?
C31 C30 C16 C11 -144.2(2) . . . . ?
C31 C30 C16 C15 41.1(3) . . . . ?
C31 C30 C37 C42 98.9(3) . . . . ?
C31 C30 C37 C38 -80.1(3) . . . . ?
C31 C36 C35 C34 -0.5(5) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C24 C29 C28 C27 0.7(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C15 C14 C17 C24 -170.4(2) . . . . ?
C15 C14 C17 C18 62.6(3) . . . . ?
C18 C23 C22 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
C4 C5 C6 N2 -163.6(2) . . . . ?
C4 C5 C6 C7 21.7(4) . . . . ?
C4 C3 C2 C1 -3.6(4) . . . . ?
C1 N1 C5 C6 177.0(2) . . . . ?
C1 N1 C5 C4 -4.6(4) . . . . ?
C42 C37 C38 C39 -2.2(4) . . . . ?
C42 C41 C40 C39 -0.7(5) . . . . ?
C17 C24 C29 C28 179.9(3) . . . . ?
C17 C24 C25 C26 179.5(3) . . . . ?
C17 C14 C15 C16 -169.0(2) . . . . ?
C17 C18 C23 C22 -178.6(3) . . . . ?
C17 C18 C19 C20 178.3(3) . . . . ?
C38 C37 C42 C41 1.8(4) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C3 C4 C10 C9 113.8(3) . . . . ?
C23 C18 C17 C24 91.6(3) . . . . ?
C23 C18 C17 C14 -139.9(3) . . . . ?
C23 C18 C19 C20 -1.3(5) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C7 C8 C9 C10 35.9(4) . . . . ?
C29 C24 C17 C14 102.6(3) . . . . ?
C29 C24 C17 C18 -131.6(3) . . . . ?
C29 C24 C25 C26 0.0(5) . . . . ?
C25 C24 C17 C14 -77.0(3) . . . . ?
C25 C24 C17 C18 48.8(4) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C22 C21 C20 C19 0.1(5) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
C19 C18 C17 C24 -88.0(3) . . . . ?
C19 C18 C17 C14 40.5(3) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C35 C34 C33 C32 -0.7(5) . . . . ?
C8 C9 C10 C4 49.4(4) . . . . ?
C10 C4 C3 C2 179.5(3) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.597
_oxdiff_exptl_absorpt_empirical_full_min 0.520
#==END
