# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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. 
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data_mo_20221213_0m_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2h6kv4
_database_code_depnum_ccdc_archive 'CCDC 2300226'
loop_
_audit_author_name
_audit_author_address
'Jingshuang YANG'
;Changchun Institute of Applied Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2022-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 Br2 N6 Ni'
_chemical_formula_sum            'C50 H36 Br2 N6 Ni'
_chemical_formula_weight         935.34
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8543(4)
_cell_length_b                   22.0339(8)
_cell_length_c                   17.7751(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.6380(10)
_cell_angle_gamma                90
_cell_volume                     4530.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.221
_cell_measurement_theta_min      2.190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            118654
_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         30.075
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      173.0
_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 ccd'
_diffrn_measurement_method       ?
_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                7810
_reflns_number_total             13263
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.021
_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)+(0.0538P)²+4.7060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1376
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C21(H21), N3(H3), C50(H50), C37(H37), N5(H5), C46(H46), C4(H4A),
 C48(H48), C34(H34), C23(H23), C15(H15), C47(H47), C40(H40), C18(H18), C31(H31),
  C5(H5A), C10(H10), C24(H24), C25(H25), N6(H6), C6(H6A), C44(H44), C11(H11),
 C42(H42), C27(H27), C29(H29), C12(H12), C43(H43), C28(H28)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.21958(3) 0.76033(2) 0.65578(2) 0.03668(10) Uani 1 1 d . . . . .
Br2 Br 0.32028(4) 0.79961(2) 0.87139(2) 0.04451(11) Uani 1 1 d . . . . .
Ni1 Ni 0.29674(4) 0.72186(2) 0.77956(2) 0.03116(11) Uani 1 1 d . . . . .
N2 N 0.3659(2) 0.64705(12) 0.73908(15) 0.0276(6) Uani 1 1 d . . . . .
N1 N 0.2046(2) 0.65804(12) 0.82394(15) 0.0274(6) Uani 1 1 d . . . . .
C2 C 0.3312(3) 0.59815(15) 0.76664(18) 0.0284(7) Uani 1 1 d . . . . .
N4 N -0.0215(3) 0.57955(16) 0.59257(19) 0.0466(8) Uani 1 1 d . . . . .
H4 H -0.071307 0.555140 0.607364 0.056 Uiso 1 1 calc R . . . .
C1 C 0.2358(3) 0.60423(15) 0.80976(19) 0.0291(7) Uani 1 1 d . . . . .
C45 C -0.0211(3) 0.71102(15) 0.76396(19) 0.0292(7) Uani 1 1 d . . . . .
C32 C 0.1263(3) 0.66691(15) 0.87451(19) 0.0276(7) Uani 1 1 d . . . . .
C38 C 0.0194(3) 0.69503(15) 0.84646(19) 0.0290(7) Uani 1 1 d . . . . .
C21 C 0.1831(3) 0.59814(17) 0.59819(19) 0.0334(8) Uani 1 1 d . . . . .
H21 H 0.172950 0.640243 0.606171 0.040 Uiso 1 1 calc R . . . .
N3 N -0.0513(3) 0.63881(18) 0.5725(2) 0.0584(10) Uani 1 1 d . . . . .
H3 H -0.067500 0.649838 0.523703 0.070 Uiso 1 1 calc R . . . .
C13 C 0.4360(3) 0.64570(15) 0.68296(19) 0.0291(7) Uani 1 1 d . . . . .
C50 C -0.0189(3) 0.66734(16) 0.70766(19) 0.0309(7) Uani 1 1 d . . . . .
H50 H 0.008225 0.627621 0.722604 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3588(3) 0.53375(15) 0.7649(2) 0.0320(8) Uani 1 1 d . . . . .
C33 C 0.1623(3) 0.65008(16) 0.95270(19) 0.0324(7) Uani 1 1 d . . . . .
C49 C -0.0556(3) 0.68113(17) 0.6302(2) 0.0346(8) Uani 1 1 d . . . . .
C9 C 0.1970(3) 0.54290(16) 0.8223(2) 0.0336(8) Uani 1 1 d . . . . .
C20 C 0.2918(3) 0.57566(16) 0.5955(2) 0.0337(8) Uani 1 1 d . . . . .
C8 C 0.2731(3) 0.50298(16) 0.7946(2) 0.0346(8) Uani 1 1 d . . . . .
C39 C 0.2739(3) 0.61979(18) 0.9847(2) 0.0393(9) Uani 1 1 d . . . . .
C14 C 0.3979(3) 0.61496(16) 0.6128(2) 0.0340(8) Uani 1 1 d . . . . .
C22 C 0.0888(3) 0.55868(17) 0.5892(2) 0.0373(8) Uani 1 1 d . . . . .
C37 C -0.0515(3) 0.70564(17) 0.8983(2) 0.0357(8) Uani 1 1 d . . . . .
H37 H -0.124514 0.724363 0.879896 0.043 Uiso 1 1 calc R . . . .
C19 C 0.5375(3) 0.68136(16) 0.6963(2) 0.0321(7) Uani 1 1 d . . . . .
N5 N 0.5863(3) 0.6397(3) 0.9884(2) 0.0700(13) Uani 1 1 d . . . . .
H5 H 0.645243 0.616189 0.985502 0.084 Uiso 1 1 calc R . . . .
C46 C -0.0626(3) 0.76883(17) 0.7423(2) 0.0382(8) Uani 1 1 d . . . . .
H46 H -0.064912 0.798869 0.780271 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4447(3) 0.50074(17) 0.7423(2) 0.0376(8) Uani 1 1 d . . . . .
H4A H 0.505111 0.520453 0.724437 0.045 Uiso 1 1 calc R . . . .
C48 C -0.0978(3) 0.73909(18) 0.6079(2) 0.0408(9) Uani 1 1 d . . . . .
H48 H -0.124088 0.748835 0.554924 0.049 Uiso 1 1 calc R . . . .
C34 C 0.0864(3) 0.66219(17) 1.0009(2) 0.0382(8) Uani 1 1 d . . . . .
H34 H 0.108662 0.650808 1.053657 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5752(3) 0.71611(18) 0.7691(2) 0.0394(9) Uani 1 1 d . . . . .
C23 C 0.1049(3) 0.49664(17) 0.5794(2) 0.0426(9) Uani 1 1 d . . . . .
H23 H 0.042197 0.469315 0.577039 0.051 Uiso 1 1 calc R . . . .
C15 C 0.4647(3) 0.61972(17) 0.5575(2) 0.0379(8) Uani 1 1 d . . . . .
H15 H 0.440485 0.598603 0.510115 0.045 Uiso 1 1 calc R . . . .
C47 C -0.1009(3) 0.78229(19) 0.6644(2) 0.0440(9) Uani 1 1 d . . . . .
H47 H -0.129604 0.821750 0.649493 0.053 Uiso 1 1 calc R . . . .
C16 C 0.5650(3) 0.65403(18) 0.5689(2) 0.0423(9) Uani 1 1 d . . . . .
C40 C 0.3779(3) 0.64413(19) 0.9733(2) 0.0401(9) Uani 1 1 d . . . . .
H40 H 0.377006 0.680221 0.943959 0.048 Uiso 1 1 calc R . . . .
C35 C -0.0193(3) 0.68988(18) 0.9755(2) 0.0386(8) Uani 1 1 d . . . . .
C18 C 0.6006(3) 0.68415(18) 0.6391(2) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.669949 0.707224 0.648081 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5750(3) 0.6899(2) 0.8402(2) 0.0436(10) Uani 1 1 d . . . . .
H31 H 0.555076 0.648273 0.842628 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4402(4) 0.43702(18) 0.7466(2) 0.0466(10) Uani 1 1 d . . . . .
H5A H 0.500144 0.413867 0.732754 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1072(4) 0.51861(18) 0.8497(3) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.055160 0.543841 0.869180 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2109(3) 0.47510(18) 0.5734(2) 0.0444(10) Uani 1 1 d . . . . .
H24 H 0.220616 0.433050 0.564776 0.053 Uiso 1 1 calc R . . . .
C36 C -0.0978(4) 0.7014(2) 1.0299(2) 0.0531(11) Uani 1 1 d . . . . .
H36A H -0.127907 0.742959 1.022708 0.080 Uiso 1 1 calc GR . . . .
H36B H -0.054470 0.696263 1.083138 0.080 Uiso 1 1 calc GR . . . .
H36C H -0.162366 0.672628 1.019252 0.080 Uiso 1 1 calc GR . . . .
C25 C 0.3046(3) 0.51434(17) 0.5797(2) 0.0411(9) Uani 1 1 d . . . . .
H25 H 0.377075 0.499386 0.573269 0.049 Uiso 1 1 calc R . . . .
N6 N 0.5894(3) 0.7013(3) 0.9774(2) 0.0715(13) Uani 1 1 d . . . . .
H6 H 0.582316 0.726319 1.014679 0.086 Uiso 1 1 calc R . . . .
C6 C 0.3532(4) 0.40742(18) 0.7699(2) 0.0478(10) Uani 1 1 d . . . . .
H6A H 0.351569 0.364315 0.769197 0.057 Uiso 1 1 calc R . . . .
C7 C 0.2639(3) 0.43990(17) 0.7955(2) 0.0433(9) Uani 1 1 d . . . . .
C41 C 0.4825(3) 0.6159(2) 1.0046(2) 0.0550(12) Uani 1 1 d . . . . .
C30 C 0.6035(3) 0.7236(2) 0.9080(3) 0.0561(12) Uani 1 1 d . . . . .
C44 C 0.2763(4) 0.5668(2) 1.0284(2) 0.0532(11) Uani 1 1 d . . . . .
H44 H 0.206417 0.549937 1.036880 0.064 Uiso 1 1 calc R . . . .
C17 C 0.6331(4) 0.6586(2) 0.5065(2) 0.0543(11) Uani 1 1 d . . . . .
H17A H 0.709700 0.640504 0.524904 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.641669 0.701388 0.493763 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.592127 0.636907 0.460503 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.0945(4) 0.4546(2) 0.8479(3) 0.0619(13) Uani 1 1 d . . . . .
H11 H 0.031250 0.437383 0.865188 0.074 Uiso 1 1 calc R . . . .
C42 C 0.4837(4) 0.5626(3) 1.0472(3) 0.0694(15) Uani 1 1 d . . . . .
H42 H 0.554898 0.542744 1.067799 0.083 Uiso 1 1 calc R . . . .
C27 C 0.6095(4) 0.7765(2) 0.7661(3) 0.0558(11) Uani 1 1 d . . . . .
H27 H 0.610577 0.794900 0.717944 0.067 Uiso 1 1 calc R . . . .
C29 C 0.6390(4) 0.7844(3) 0.9030(3) 0.0690(15) Uani 1 1 d . . . . .
H29 H 0.661107 0.807916 0.948667 0.083 Uiso 1 1 calc R . . . .
C12 C 0.1698(4) 0.41648(19) 0.8223(3) 0.0599(13) Uani 1 1 d . . . . .
H12 H 0.158005 0.373843 0.822727 0.072 Uiso 1 1 calc R . . . .
C43 C 0.3818(4) 0.5389(2) 1.0593(3) 0.0683(14) Uani 1 1 d . . . . .
H43 H 0.383387 0.503095 1.089243 0.082 Uiso 1 1 calc R . . . .
C28 C 0.6420(4) 0.8095(2) 0.8337(3) 0.0692(14) Uani 1 1 d . . . . .
H28 H 0.666723 0.850374 0.831520 0.083 Uiso 1 1 calc R . . . .


_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 2.3485(6) . ?
Br2 Ni1 2.3404(6) . ?
Ni1 N2 2.041(3) . ?
Ni1 N1 2.042(3) . ?
N2 C2 1.288(4) . ?
N2 C13 1.431(4) . ?
N1 C1 1.283(4) . ?
N1 C32 1.440(4) . ?
C2 C1 1.504(4) . ?
C2 C3 1.458(5) . ?
N4 H4 0.8800 . ?
N4 N3 1.379(5) . ?
N4 C22 1.400(5) . ?
C1 C9 1.460(5) . ?
C45 C38 1.482(4) . ?
C45 C50 1.393(5) . ?
C45 C46 1.389(5) . ?
C32 C38 1.401(4) . ?
C32 C33 1.411(5) . ?
C38 C37 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(5) . ?
C21 C22 1.398(5) . ?
N3 H3 0.8800 . ?
N3 C49 1.396(5) . ?
C13 C14 1.404(5) . ?
C13 C19 1.413(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(5) . ?
C3 C8 1.415(5) . ?
C3 C4 1.381(5) . ?
C33 C39 1.479(5) . ?
C33 C34 1.398(5) . ?
C49 C48 1.397(5) . ?
C9 C8 1.423(5) . ?
C9 C10 1.373(5) . ?
C20 C14 1.502(5) . ?
C20 C25 1.395(5) . ?
C8 C7 1.395(5) . ?
C39 C40 1.399(5) . ?
C39 C44 1.398(5) . ?
C14 C15 1.395(5) . ?
C22 C23 1.396(5) . ?
C37 H37 0.9500 . ?
C37 C35 1.387(5) . ?
C19 C26 1.486(5) . ?
C19 C18 1.388(5) . ?
N5 H5 0.8800 . ?
N5 N6 1.373(6) . ?
N5 C41 1.424(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.408(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.389(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C26 C31 1.391(6) . ?
C26 C27 1.396(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C47 H47 0.9500 . ?
C16 C18 1.395(5) . ?
C16 C17 1.511(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C35 C36 1.502(5) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.393(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.359(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 H25 0.9500 . ?
N6 H6 0.8800 . ?
N6 C30 1.372(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.432(5) . ?
C7 C12 1.403(6) . ?
C41 C42 1.395(7) . ?
C30 C29 1.411(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.359(7) . ?
C12 H12 0.9500 . ?
C43 H43 0.9500 . ?
C28 H28 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
Br2 Ni1 Br1 110.60(2) . . ?
N2 Ni1 Br1 93.75(8) . . ?
N2 Ni1 Br2 147.27(8) . . ?
N2 Ni1 N1 82.53(11) . . ?
N1 Ni1 Br1 118.62(8) . . ?
N1 Ni1 Br2 103.11(8) . . ?
C2 N2 Ni1 110.8(2) . . ?
C2 N2 C13 122.0(3) . . ?
C13 N2 Ni1 127.0(2) . . ?
C1 N1 Ni1 111.0(2) . . ?
C1 N1 C32 120.1(3) . . ?
C32 N1 Ni1 128.3(2) . . ?
N2 C2 C1 117.2(3) . . ?
N2 C2 C3 135.6(3) . . ?
C3 C2 C1 107.1(3) . . ?
N3 N4 H4 120.4 . . ?
N3 N4 C22 119.3(3) . . ?
C22 N4 H4 120.4 . . ?
N1 C1 C2 117.6(3) . . ?
N1 C1 C9 135.3(3) . . ?
C9 C1 C2 107.0(3) . . ?
C50 C45 C38 119.6(3) . . ?
C46 C45 C38 120.7(3) . . ?
C46 C45 C50 119.7(3) . . ?
C38 C32 N1 119.6(3) . . ?
C38 C32 C33 121.5(3) . . ?
C33 C32 N1 118.8(3) . . ?
C32 C38 C45 122.0(3) . . ?
C37 C38 C45 120.1(3) . . ?
C37 C38 C32 117.9(3) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
N4 N3 H3 120.3 . . ?
N4 N3 C49 119.4(3) . . ?
C49 N3 H3 120.3 . . ?
C14 C13 N2 120.4(3) . . ?
C14 C13 C19 120.9(3) . . ?
C19 C13 N2 118.3(3) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C8 C3 C2 106.0(3) . . ?
C4 C3 C2 134.6(3) . . ?
C4 C3 C8 119.4(3) . . ?
C32 C33 C39 123.3(3) . . ?
C34 C33 C32 117.2(3) . . ?
C34 C33 C39 119.5(3) . . ?
N3 C49 C48 118.1(3) . . ?
C50 C49 N3 122.0(3) . . ?
C50 C49 C48 119.9(3) . . ?
C8 C9 C1 105.9(3) . . ?
C10 C9 C1 135.2(3) . . ?
C10 C9 C8 118.8(3) . . ?
C21 C20 C14 121.9(3) . . ?
C21 C20 C25 119.6(3) . . ?
C25 C20 C14 118.5(3) . . ?
C3 C8 C9 113.2(3) . . ?
C7 C8 C3 123.1(3) . . ?
C7 C8 C9 123.7(3) . . ?
C40 C39 C33 120.9(3) . . ?
C44 C39 C33 119.9(4) . . ?
C44 C39 C40 119.2(4) . . ?
C13 C14 C20 123.6(3) . . ?
C15 C14 C13 117.9(3) . . ?
C15 C14 C20 118.5(3) . . ?
C21 C22 N4 121.5(3) . . ?
C23 C22 N4 118.8(3) . . ?
C23 C22 C21 119.7(3) . . ?
C38 C37 H37 118.8 . . ?
C35 C37 C38 122.5(3) . . ?
C35 C37 H37 118.8 . . ?
C13 C19 C26 121.0(3) . . ?
C18 C19 C13 118.5(3) . . ?
C18 C19 C26 120.5(3) . . ?
N6 N5 H5 121.8 . . ?
N6 N5 C41 116.3(4) . . ?
C41 N5 H5 121.8 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C3 C4 H4A 121.0 . . ?
C3 C4 C5 118.1(3) . . ?
C5 C4 H4A 121.0 . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119.1(3) . . ?
C47 C48 H48 120.5 . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
C31 C26 C19 121.2(4) . . ?
C31 C26 C27 119.3(4) . . ?
C27 C26 C19 119.5(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C14 C15 H15 118.7 . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.2(4) . . ?
C48 C47 H47 119.4 . . ?
C15 C16 C18 118.2(3) . . ?
C15 C16 C17 120.5(4) . . ?
C18 C16 C17 121.3(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40 119.7 . . ?
C37 C35 C36 121.3(3) . . ?
C34 C35 C37 117.9(3) . . ?
C34 C35 C36 120.8(3) . . ?
C19 C18 C16 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C16 C18 H18 119.1 . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C30 121.1(4) . . ?
C30 C31 H31 119.5 . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 C4 122.4(4) . . ?
C6 C5 H5A 118.8 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.8(4) . . ?
C11 C10 H10 121.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
N5 N6 H6 120.2 . . ?
C30 N6 N5 119.7(4) . . ?
C30 N6 H6 120.2 . . ?
C5 C6 H6A 119.3 . . ?
C5 C6 C7 121.3(4) . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 115.4(3) . . ?
C8 C7 C12 116.2(4) . . ?
C12 C7 C6 128.4(4) . . ?
C40 C41 N5 119.3(4) . . ?
C40 C41 C42 119.7(4) . . ?
C42 C41 N5 120.8(4) . . ?
C31 C30 C29 118.1(4) . . ?
N6 C30 C31 122.1(5) . . ?
N6 C30 C29 119.6(4) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.9(4) . . ?
C12 C11 H11 118.6 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(5) . . ?
C29 C28 H28 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
