# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wxh04_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2021593'
loop_
_audit_author_name
_audit_author_address
'Heng Liu'
;CIAC
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 Br2 N2 Ni'
_chemical_formula_sum            'C46 H40 Br2 N2 Ni'
_chemical_formula_weight         839.33

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'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.2778(4)
_cell_length_b                   22.0014(7)
_cell_length_c                   17.4636(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.651(2)
_cell_angle_gamma                90
_cell_volume                     4271.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      62.17

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.078
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34155
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_full        50.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4351
_reflns_number_gt                3629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4351
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1996
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48176(9) 0.26017(5) 0.77387(6) 0.0266(4) Uani 1 1 d . . . . .
Br1 Br 0.57871(6) 0.16608(3) 0.77622(4) 0.0381(3) Uani 1 1 d . . . . .
Br2 Br 0.34265(7) 0.25106(3) 0.86079(4) 0.0406(3) Uani 1 1 d . . . . .
N1 N 0.4879(4) 0.3540(2) 0.7669(3) 0.0220(12) Uani 1 1 d . U . . .
N2 N 0.3967(4) 0.2711(2) 0.6634(3) 0.0203(12) Uani 1 1 d . . . . .
C1 C 0.3438(5) 0.2234(3) 0.6122(3) 0.0259(14) Uani 1 1 d . U . . .
C2 C 0.2231(6) 0.2114(3) 0.6116(4) 0.0350(15) Uani 1 1 d . U . . .
C3 C 0.1721(7) 0.1627(3) 0.5623(4) 0.0476(18) Uani 1 1 d . U . . .
H3A H 0.089872 0.153609 0.558762 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2400(7) 0.1295(3) 0.5209(4) 0.0466(18) Uani 1 1 d . U . . .
H4A H 0.205385 0.096633 0.490837 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3578(7) 0.1433(3) 0.5223(4) 0.0439(17) Uani 1 1 d . U . . .
H5A H 0.402713 0.120599 0.491617 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4135(6) 0.1905(3) 0.5682(3) 0.0325(15) Uani 1 1 d . U . . .
C7 C 0.7316(6) 0.3317(3) 0.8175(4) 0.0294(14) Uani 1 1 d . U . . .
C8 C 0.7401(6) 0.3326(3) 0.7403(4) 0.0331(15) Uani 1 1 d . U . . .
H8A H 0.697927 0.362695 0.708552 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8093(6) 0.2902(3) 0.7063(4) 0.0346(15) Uani 1 1 d . U . . .
C10 C 0.8696(7) 0.2476(3) 0.7551(5) 0.0430(17) Uani 1 1 d . U . . .
H10A H 0.917529 0.219045 0.734376 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8636(7) 0.2446(3) 0.8319(5) 0.0451(18) Uani 1 1 d . U . . .
C12 C 0.7957(6) 0.2871(3) 0.8646(4) 0.0389(16) Uani 1 1 d . U . . .
H12A H 0.792792 0.285964 0.918076 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5482(5) 0.3942(3) 0.8274(3) 0.0228(14) Uani 1 1 d . U . . .
C14 C 0.6681(5) 0.3801(3) 0.8547(3) 0.0261(14) Uani 1 1 d . U . . .
C15 C 0.7315(6) 0.4136(3) 0.9149(4) 0.0352(16) Uani 1 1 d . U . . .
H15A H 0.812032 0.403672 0.934271 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6780(6) 0.4610(3) 0.9463(4) 0.0347(16) Uani 1 1 d . U . . .
H16A H 0.722144 0.483821 0.986896 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5594(6) 0.4756(3) 0.9189(4) 0.0289(15) Uani 1 1 d . U . . .
H17A H 0.524274 0.508770 0.940528 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4901(5) 0.4419(3) 0.8593(3) 0.0242(14) Uani 1 1 d . U . . .
C19 C 0.3588(5) 0.4580(3) 0.8404(3) 0.0263(14) Uani 1 1 d . U . . .
C20 C 0.3237(6) 0.5190(3) 0.8429(4) 0.0340(15) Uani 1 1 d . U . . .
H20A H 0.382566 0.549657 0.849997 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2042(6) 0.5346(3) 0.8349(4) 0.0369(16) Uani 1 1 d . U . . .
C22 C 0.1184(6) 0.4893(3) 0.8217(4) 0.0352(15) Uani 1 1 d . U . . .
H22A H 0.036596 0.499982 0.815020 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1491(6) 0.4286(3) 0.8179(4) 0.0359(15) Uani 1 1 d . U . . .
C24 C 0.2697(6) 0.4140(3) 0.8267(3) 0.0305(14) Uani 1 1 d . U . . .
H24A H 0.292161 0.373080 0.823280 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3011(6) 0.4431(3) 0.6286(4) 0.0290(14) Uani 1 1 d . U . . .
C26 C 0.2247(6) 0.4882(3) 0.6472(4) 0.0358(15) Uani 1 1 d . U . . .
H26A H 0.253366 0.519350 0.682273 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1026(7) 0.4859(4) 0.6120(4) 0.0466(17) Uani 1 1 d . U . . .
H27A H 0.049075 0.515822 0.623960 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0621(7) 0.4417(4) 0.5617(4) 0.0467(18) Uani 1 1 d . U . . .
H28A H -0.019855 0.440735 0.539750 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1386(6) 0.3972(3) 0.5411(4) 0.0390(16) Uani 1 1 d . U . . .
H29A H 0.109487 0.366853 0.504833 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2574(5) 0.3986(3) 0.5750(3) 0.0265(14) Uani 1 1 d . U . . .
C31 C 0.6050(5) 0.4651(3) 0.5894(4) 0.0279(15) Uani 1 1 d . U . . .
H31A H 0.634690 0.494575 0.626663 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6616(6) 0.4548(3) 0.5271(4) 0.0360(16) Uani 1 1 d . U . . .
H32A H 0.730091 0.477481 0.521396 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6174(6) 0.4101(3) 0.4715(4) 0.0339(16) Uani 1 1 d . U . . .
H33A H 0.655725 0.403807 0.428324 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5205(6) 0.3765(3) 0.4801(3) 0.0306(15) Uani 1 1 d . U . . .
H34A H 0.493654 0.345838 0.443927 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4599(5) 0.3868(3) 0.5421(3) 0.0251(14) Uani 1 1 d . U . . .
C36 C 0.5046(6) 0.4320(3) 0.5969(3) 0.0252(14) Uani 1 1 d . U . . .
C37 C 0.4322(5) 0.4364(3) 0.6630(3) 0.0276(14) Uani 1 1 d . U . . .
H37A H 0.461458 0.468772 0.700909 0.033 Uiso 1 1 calc R U . . .
C38 C 0.3520(6) 0.3522(3) 0.5610(4) 0.0276(14) Uani 1 1 d . U . . .
H38A H 0.321087 0.321142 0.521781 0.033 Uiso 1 1 calc R U . . .
C39 C 0.3943(5) 0.3263(3) 0.6406(3) 0.0226(13) Uani 1 1 d . U . . .
C40 C 0.4422(5) 0.3734(3) 0.6984(4) 0.0234(13) Uani 1 1 d . U . . .
C41 C 0.5416(6) 0.2070(3) 0.5663(4) 0.0404(13) Uani 1 1 d . U . . .
H41A H 0.574859 0.178965 0.532602 0.061 Uiso 1 1 calc R U . . .
H41B H 0.545360 0.248052 0.546692 0.061 Uiso 1 1 calc R U . . .
H41C H 0.587600 0.204567 0.618367 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1472(6) 0.2481(3) 0.6579(4) 0.0408(14) Uani 1 1 d . U . . .
H42A H 0.065698 0.232338 0.649333 0.061 Uiso 1 1 calc R U . . .
H42B H 0.180746 0.245388 0.712699 0.061 Uiso 1 1 calc R U . . .
H42C H 0.146204 0.290274 0.641539 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9304(7) 0.1958(4) 0.8848(5) 0.0593(17) Uani 1 1 d . U . . .
H43A H 0.914767 0.201337 0.937283 0.089 Uiso 1 1 calc R U . . .
H43B H 0.902888 0.155916 0.866030 0.089 Uiso 1 1 calc R U . . .
H43C H 1.016134 0.199315 0.884573 0.089 Uiso 1 1 calc R U . . .
C44 C 0.1690(6) 0.5999(3) 0.8398(4) 0.0447(16) Uani 1 1 d . U . . .
H44A H 0.082065 0.603000 0.833051 0.067 Uiso 1 1 calc R U . . .
H44B H 0.204004 0.616125 0.890148 0.067 Uiso 1 1 calc R U . . .
H44C H 0.198079 0.622842 0.799278 0.067 Uiso 1 1 calc R U . . .
C45 C 0.0550(6) 0.3793(3) 0.8015(4) 0.0466(15) Uani 1 1 d . U . . .
H45A H -0.024460 0.397239 0.796999 0.070 Uiso 1 1 calc R U . . .
H45B H 0.062633 0.358972 0.753245 0.070 Uiso 1 1 calc R U . . .
H45C H 0.066260 0.350026 0.843609 0.070 Uiso 1 1 calc R U . . .
C46 C 0.8209(6) 0.2948(4) 0.6232(4) 0.0438(14) Uani 1 1 d . U . . .
H46A H 0.770985 0.327811 0.599187 0.066 Uiso 1 1 calc R U . . .
H46B H 0.904172 0.302591 0.618858 0.066 Uiso 1 1 calc R U . . .
H46C H 0.795105 0.256954 0.597064 0.066 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 N2 2.019(5) . ?
Ni1 N1 2.071(5) . ?
Ni1 Br1 2.3383(12) . ?
Ni1 Br2 2.3673(12) . ?
N1 C40 1.292(7) . ?
N1 C13 1.456(8) . ?
N2 C39 1.277(8) . ?
N2 C1 1.443(8) . ?
C1 C2 1.385(9) . ?
C1 C6 1.390(9) . ?
C2 C3 1.433(10) . ?
C2 C42 1.508(9) . ?
C3 C4 1.352(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.359(10) . ?
C4 H4A 0.9400 . ?
C5 C6 1.395(10) . ?
C5 H5A 0.9400 . ?
C6 C41 1.495(9) . ?
C7 C8 1.369(9) . ?
C7 C12 1.400(9) . ?
C7 C14 1.492(9) . ?
C8 C9 1.409(9) . ?
C8 H8A 0.9400 . ?
C9 C10 1.369(10) . ?
C9 C46 1.482(9) . ?
C10 C11 1.356(10) . ?
C10 H10A 0.9400 . ?
C11 C12 1.391(10) . ?
C11 C43 1.528(10) . ?
C12 H12A 0.9400 . ?
C13 C14 1.392(9) . ?
C13 C18 1.401(8) . ?
C14 C15 1.381(9) . ?
C15 C16 1.366(9) . ?
C15 H15A 0.9400 . ?
C16 C17 1.381(9) . ?
C16 H16A 0.9400 . ?
C17 C18 1.402(9) . ?
C17 H17A 0.9400 . ?
C18 C19 1.504(8) . ?
C19 C24 1.387(9) . ?
C19 C20 1.401(9) . ?
C20 C21 1.375(9) . ?
C20 H20A 0.9400 . ?
C21 C22 1.382(9) . ?
C21 C44 1.496(10) . ?
C22 C23 1.384(9) . ?
C22 H22A 0.9400 . ?
C23 C24 1.381(9) . ?
C23 C45 1.511(10) . ?
C24 H24A 0.9400 . ?
C25 C30 1.387(9) . ?
C25 C26 1.388(9) . ?
C25 C37 1.507(9) . ?
C26 C27 1.411(10) . ?
C26 H26A 0.9400 . ?
C27 C28 1.338(10) . ?
C27 H27A 0.9400 . ?
C28 C29 1.392(10) . ?
C28 H28A 0.9400 . ?
C29 C30 1.372(9) . ?
C29 H29A 0.9400 . ?
C30 C38 1.525(9) . ?
C31 C32 1.369(9) . ?
C31 C36 1.371(9) . ?
C31 H31A 0.9400 . ?
C32 C33 1.412(9) . ?
C32 H32A 0.9400 . ?
C33 C34 1.349(9) . ?
C33 H33A 0.9400 . ?
C34 C35 1.392(9) . ?
C34 H34A 0.9400 . ?
C35 C36 1.413(8) . ?
C35 C38 1.517(9) . ?
C36 C37 1.525(9) . ?
C37 C40 1.515(9) . ?
C37 H37A 0.9900 . ?
C38 C39 1.504(9) . ?
C38 H38A 0.9900 . ?
C39 C40 1.484(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 80.8(2) . . ?
N2 Ni1 Br1 105.56(15) . . ?
N1 Ni1 Br1 149.75(14) . . ?
N2 Ni1 Br2 111.28(14) . . ?
N1 Ni1 Br2 98.89(13) . . ?
Br1 Ni1 Br2 105.78(5) . . ?
C40 N1 C13 122.5(5) . . ?
C40 N1 Ni1 111.8(4) . . ?
C13 N1 Ni1 125.4(4) . . ?
C39 N2 C1 120.9(5) . . ?
C39 N2 Ni1 113.2(4) . . ?
C1 N2 Ni1 125.9(4) . . ?
C2 C1 C6 122.9(6) . . ?
C2 C1 N2 116.6(6) . . ?
C6 C1 N2 120.5(5) . . ?
C1 C2 C3 116.3(6) . . ?
C1 C2 C42 122.7(6) . . ?
C3 C2 C42 121.1(6) . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 117.6(6) . . ?
C1 C6 C41 121.6(6) . . ?
C5 C6 C41 120.7(6) . . ?
C8 C7 C12 118.4(6) . . ?
C8 C7 C14 122.5(6) . . ?
C12 C7 C14 118.8(6) . . ?
C7 C8 C9 122.7(6) . . ?
C7 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C10 C9 C8 116.3(6) . . ?
C10 C9 C46 122.7(6) . . ?
C8 C9 C46 120.9(6) . . ?
C11 C10 C9 123.2(7) . . ?
C11 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 C43 122.0(7) . . ?
C12 C11 C43 118.3(7) . . ?
C11 C12 C7 119.7(7) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C14 C13 C18 121.5(5) . . ?
C14 C13 N1 114.9(5) . . ?
C18 C13 N1 123.5(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 C7 119.1(6) . . ?
C13 C14 C7 121.4(5) . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 121.4(6) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C13 C18 C17 116.8(5) . . ?
C13 C18 C19 126.7(5) . . ?
C17 C18 C19 116.3(5) . . ?
C24 C19 C20 118.2(6) . . ?
C24 C19 C18 122.1(6) . . ?
C20 C19 C18 119.5(6) . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 118.9(6) . . ?
C20 C21 C44 119.9(6) . . ?
C22 C21 C44 121.1(6) . . ?
C23 C22 C21 122.0(6) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C24 C23 C22 117.9(6) . . ?
C24 C23 C45 120.2(6) . . ?
C22 C23 C45 121.8(6) . . ?
C23 C24 C19 121.9(6) . . ?
C23 C24 H24A 119.0 . . ?
C19 C24 H24A 119.0 . . ?
C30 C25 C26 119.9(6) . . ?
C30 C25 C37 114.5(6) . . ?
C26 C25 C37 125.6(6) . . ?
C25 C26 C27 118.1(7) . . ?
C25 C26 H26A 120.9 . . ?
C27 C26 H26A 120.9 . . ?
C28 C27 C26 120.8(7) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 121.6(7) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 118.4(7) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C25 121.2(6) . . ?
C29 C30 C38 125.1(6) . . ?
C25 C30 C38 113.6(5) . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 H31A 120.3 . . ?
C36 C31 H31A 120.3 . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 120.2(6) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 118.3(6) . . ?
C34 C35 C38 127.2(6) . . ?
C36 C35 C38 114.4(5) . . ?
C31 C36 C35 121.0(6) . . ?
C31 C36 C37 126.5(6) . . ?
C35 C36 C37 112.5(5) . . ?
C25 C37 C40 104.6(5) . . ?
C25 C37 C36 108.6(5) . . ?
C40 C37 C36 103.8(5) . . ?
C25 C37 H37A 113.0 . . ?
C40 C37 H37A 113.0 . . ?
C36 C37 H37A 113.0 . . ?
C39 C38 C35 104.5(5) . . ?
C39 C38 C30 103.1(5) . . ?
C35 C38 C30 108.0(5) . . ?
C39 C38 H38A 113.4 . . ?
C35 C38 H38A 113.4 . . ?
C30 C38 H38A 113.4 . . ?
N2 C39 C40 117.7(5) . . ?
N2 C39 C38 129.5(6) . . ?
C40 C39 C38 112.8(5) . . ?
N1 C40 C39 116.3(5) . . ?
N1 C40 C37 132.1(6) . . ?
C39 C40 C37 111.5(5) . . ?
C6 C41 H41A 109.5 . . ?
C6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2 C42 H42A 109.5 . . ?
C2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C11 C43 H43A 109.5 . . ?
C11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C21 C44 H44A 109.5 . . ?
C21 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C21 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C23 C45 H45A 109.5 . . ?
C23 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C23 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C46 H46A 109.5 . . ?
C9 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C9 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.120



# start Validation Reply Form
_vrf_THETM01_wxh04_a_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at higher resolution. Even a large 
crystal did not diffract well. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2021594'
loop_
_audit_author_name
_audit_author_address
'Heng Liu'
;CIAC
China
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H24 Br2 F12 N2 Ni'
_chemical_formula_weight         1027.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.785(2)
_cell_length_b                   18.646(3)
_cell_length_c                   17.519(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.516(3)
_cell_angle_gamma                90
_cell_volume                     4605.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9363
_cell_measurement_theta_min      1.44
_cell_measurement_theta_max      26.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.236
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25862
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9363
_reflns_number_gt                5353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1129P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9363
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.12043(5) 0.68837(4) 0.38620(4) 0.0327(2) Uani 1 1 d . . . . .
N1 N 0.0921(3) 0.6995(2) 0.2639(2) 0.0236(9) Uani 1 1 d . . . . .
N2 N 0.1354(3) 0.5851(2) 0.3585(2) 0.0246(9) Uani 1 1 d . . . . .
Br1 Br -0.02465(6) 0.71204(6) 0.40867(5) 0.0763(3) Uani 1 1 d . . . . .
Br2 Br 0.25086(5) 0.71673(4) 0.49249(4) 0.0590(3) Uani 1 1 d . . . . .
F1 F 0.5014(3) 0.6576(2) 0.4292(3) 0.0855(17) Uani 1 1 d . . . . .
F2 F 0.4860(4) 0.6622(3) 0.3045(3) 0.0834(14) Uani 1 1 d . . . . .
F3 F 0.3816(3) 0.6107(2) 0.3452(3) 0.0764(14) Uani 1 1 d . . . . .
F4 F 0.4875(3) 0.9006(2) 0.5123(2) 0.0515(10) Uani 1 1 d . . . . .
F5 F 0.4689(3) 0.96019(19) 0.4029(2) 0.0539(10) Uani 1 1 d . . . . .
F6 F 0.3616(3) 0.96289(18) 0.4620(2) 0.0469(9) Uani 1 1 d . . . . .
F7 F -0.2571(4) 0.6303(2) 0.2785(3) 0.0781(13) Uani 1 1 d . . . . .
F8 F -0.1527(4) 0.5571(3) 0.2706(3) 0.0881(15) Uani 1 1 d . . . . .
F9 F -0.2913(4) 0.5445(3) 0.1923(3) 0.102(2) Uani 1 1 d . . . . .
F10 F -0.2274(3) 0.6638(3) -0.0987(2) 0.0832(15) Uani 1 1 d . . . . .
F11 F -0.3541(3) 0.6383(2) -0.0739(2) 0.0658(12) Uani 1 1 d . . . . .
F12 F -0.3177(4) 0.7476(3) -0.0798(3) 0.0946(18) Uani 1 1 d . . . . .
C1 C 0.0950(3) 0.6394(3) 0.2297(3) 0.0232(11) Uani 1 1 d . . . . .
C2 C 0.1199(4) 0.5744(3) 0.2821(3) 0.0272(11) Uani 1 1 d . . . . .
C3 C 0.1304(4) 0.5082(3) 0.2344(3) 0.0278(12) Uani 1 1 d . . . . .
H3A H 0.145708 0.463742 0.267752 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0383(4) 0.5024(3) 0.1663(3) 0.0303(12) Uani 1 1 d . . . . .
C5 C -0.0196(5) 0.4401(3) 0.1475(3) 0.0412(15) Uani 1 1 d . . . . .
H5A H -0.005690 0.398741 0.180624 0.049 Uiso 1 1 calc R U . . .
C6 C -0.0954(5) 0.4420(4) 0.0806(4) 0.0437(16) Uani 1 1 d . . . . .
H6A H -0.135614 0.401233 0.066933 0.052 Uiso 1 1 calc R U . . .
C7 C -0.1154(5) 0.5014(4) 0.0320(4) 0.0489(17) Uani 1 1 d . . . . .
H7A H -0.169269 0.500674 -0.014182 0.059 Uiso 1 1 calc R U . . .
C8 C -0.0595(4) 0.5624(3) 0.0483(3) 0.0379(14) Uani 1 1 d . . . . .
H8A H -0.073142 0.602687 0.013568 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0168(4) 0.5623(3) 0.1170(3) 0.0290(12) Uani 1 1 d . . . . .
C10 C 0.0900(4) 0.6220(3) 0.1444(3) 0.0325(13) Uani 1 1 d . . . . .
H10A H 0.075130 0.664976 0.108634 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1864(4) 0.5919(3) 0.1530(3) 0.0326(13) Uani 1 1 d . . . . .
C12 C 0.2572(5) 0.6197(3) 0.1212(3) 0.0460(17) Uani 1 1 d . . . . .
H12A H 0.244844 0.662715 0.090696 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3400(5) 0.5871(4) 0.1332(4) 0.0548(19) Uani 1 1 d . . . . .
H13A H 0.386325 0.607296 0.111924 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3589(5) 0.5252(5) 0.1756(5) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.417533 0.501574 0.181314 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2948(4) 0.4949(3) 0.2113(4) 0.0399(14) Uani 1 1 d . . . . .
H15A H 0.309793 0.451966 0.241758 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2075(4) 0.5299(3) 0.2006(3) 0.0330(13) Uani 1 1 d . . . . .
C17 C 0.1695(4) 0.5306(3) 0.4175(3) 0.0331(13) Uani 1 1 d . . . . .
C18 C 0.1274(4) 0.5244(3) 0.4764(3) 0.0357(13) Uani 1 1 d . . . . .
H18A H 0.076742 0.555045 0.478275 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1621(4) 0.4708(3) 0.5347(3) 0.0382(14) Uani 1 1 d . . . . .
H19A H 0.132126 0.464198 0.575096 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2359(5) 0.4289(3) 0.5350(3) 0.0426(15) Uani 1 1 d . . . . .
H20A H 0.257483 0.393045 0.574915 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2802(4) 0.4384(3) 0.4763(3) 0.0404(15) Uani 1 1 d . . . . .
H21A H 0.333544 0.409687 0.477234 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2484(4) 0.4885(3) 0.4172(4) 0.0360(13) Uani 1 1 d . . . . .
H22A H 0.278751 0.494589 0.376917 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0733(4) 0.7661(3) 0.2201(3) 0.0279(12) Uani 1 1 d . . . . .
C24 C -0.0161(4) 0.7812(3) 0.1667(3) 0.0304(12) Uani 1 1 d . . . . .
C25 C -0.0294(4) 0.8484(3) 0.1304(3) 0.0338(13) Uani 1 1 d . . . . .
H25A H -0.089831 0.860656 0.094783 0.041 Uiso 1 1 calc R U . . .
C26 C 0.0438(4) 0.8977(3) 0.1453(4) 0.0395(14) Uani 1 1 d . . . . .
H26A H 0.032777 0.942965 0.119252 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1302(4) 0.8830(3) 0.1957(3) 0.0321(13) Uani 1 1 d . . . . .
H27A H 0.179487 0.917416 0.203731 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1483(4) 0.8170(3) 0.2368(3) 0.0272(12) Uani 1 1 d . . . . .
C29 C 0.2436(4) 0.8046(3) 0.2947(3) 0.0297(12) Uani 1 1 d . . . . .
C30 C 0.2860(4) 0.8609(3) 0.3443(3) 0.0309(12) Uani 1 1 d . . . . .
H30A H 0.251190 0.903927 0.342839 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3781(4) 0.8564(3) 0.3964(3) 0.0300(12) Uani 1 1 d . . . . .
C32 C 0.4279(4) 0.7915(3) 0.4014(3) 0.0322(13) Uani 1 1 d . . . . .
H32A H 0.489519 0.786432 0.438328 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3866(4) 0.7355(3) 0.3525(3) 0.0326(13) Uani 1 1 d . . . . .
C34 C 0.2969(4) 0.7417(3) 0.2978(3) 0.0362(13) Uani 1 1 d . . . . .
H34A H 0.271457 0.703278 0.262245 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4235(4) 0.9200(3) 0.4436(3) 0.0341(13) Uani 1 1 d . . . . .
C36 C 0.4381(5) 0.6659(4) 0.3606(5) 0.0531(18) Uani 1 1 d . . . . .
C37 C -0.0962(4) 0.7299(3) 0.1413(3) 0.0259(11) Uani 1 1 d . . . . .
C38 C -0.1241(4) 0.6861(3) 0.1932(3) 0.0323(13) Uani 1 1 d . . . . .
H38A H -0.088745 0.686205 0.248318 0.039 Uiso 1 1 calc R U . . .
C39 C -0.2023(4) 0.6417(3) 0.1669(3) 0.0313(12) Uani 1 1 d . . . . .
C40 C -0.2559(4) 0.6405(3) 0.0862(4) 0.0358(13) Uani 1 1 d . . . . .
H40A H -0.309420 0.609877 0.068142 0.043 Uiso 1 1 calc R U . . .
C41 C -0.2302(4) 0.6838(3) 0.0342(3) 0.0309(12) Uani 1 1 d . . . . .
C42 C -0.1497(4) 0.7291(3) 0.0590(3) 0.0290(12) Uani 1 1 d . . . . .
H42A H -0.131933 0.758316 0.021458 0.035 Uiso 1 1 calc R U . . .
C43 C -0.2290(5) 0.5929(4) 0.2252(4) 0.0497(17) Uani 1 1 d . . . . .
C44 C -0.2822(4) 0.6832(3) -0.0536(4) 0.0417(15) 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
Ni1 N2 2.013(4) . ?
Ni1 N1 2.066(4) . ?
Ni1 Br2 2.3031(10) . ?
Ni1 Br1 2.3365(12) . ?
N1 C1 1.278(6) . ?
N1 C23 1.442(7) . ?
N2 C2 1.303(6) . ?
N2 C17 1.429(7) . ?
F1 C36 1.292(8) . ?
F2 C36 1.374(9) . ?
F3 C36 1.301(8) . ?
F4 C35 1.338(6) . ?
F5 C35 1.345(7) . ?
F6 C35 1.325(7) . ?
F7 C43 1.328(8) . ?
F8 C43 1.345(8) . ?
F9 C43 1.293(8) . ?
F10 C44 1.341(8) . ?
F11 C44 1.316(7) . ?
F12 C44 1.334(8) . ?
C1 C2 1.498(7) . ?
C1 C10 1.508(7) . ?
C2 C3 1.526(7) . ?
C3 C16 1.491(8) . ?
C3 C4 1.520(7) . ?
C3 H3A 1.0000 . ?
C4 C9 1.389(8) . ?
C4 C5 1.420(8) . ?
C5 C6 1.358(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.380(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.527(8) . ?
C10 C11 1.496(8) . ?
C10 H10A 1.0000 . ?
C11 C16 1.405(8) . ?
C11 C12 1.423(9) . ?
C12 C13 1.326(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.357(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.402(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.408(8) . ?
C15 H15A 0.9500 . ?
C17 C18 1.362(8) . ?
C17 C22 1.407(8) . ?
C18 C19 1.410(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.341(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.369(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(7) . ?
C23 C28 1.423(7) . ?
C24 C25 1.393(7) . ?
C24 C37 1.482(7) . ?
C25 C26 1.383(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.345(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.409(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.486(7) . ?
C29 C30 1.386(7) . ?
C29 C34 1.404(8) . ?
C30 C31 1.395(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.405(7) . ?
C31 C35 1.485(8) . ?
C32 C33 1.372(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.387(8) . ?
C33 C36 1.490(9) . ?
C34 H34A 0.9500 . ?
C37 C38 1.374(7) . ?
C37 C42 1.421(7) . ?
C38 C39 1.383(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.398(8) . ?
C39 C43 1.506(8) . ?
C40 C41 1.354(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.417(8) . ?
C41 C44 1.499(8) . ?
C42 H42A 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
N2 Ni1 N1 81.30(16) . . ?
N2 Ni1 Br2 106.76(12) . . ?
N1 Ni1 Br2 132.41(12) . . ?
N2 Ni1 Br1 113.22(13) . . ?
N1 Ni1 Br1 104.23(12) . . ?
Br2 Ni1 Br1 114.09(4) . . ?
C1 N1 C23 122.2(4) . . ?
C1 N1 Ni1 111.9(3) . . ?
C23 N1 Ni1 125.8(3) . . ?
C2 N2 C17 123.2(4) . . ?
C2 N2 Ni1 113.4(3) . . ?
C17 N2 Ni1 123.1(3) . . ?
N1 C1 C2 117.3(4) . . ?
N1 C1 C10 130.9(5) . . ?
C2 C1 C10 111.3(4) . . ?
N2 C2 C1 116.1(4) . . ?
N2 C2 C3 132.2(5) . . ?
C1 C2 C3 111.4(4) . . ?
C16 C3 C4 108.7(4) . . ?
C16 C3 C2 102.3(4) . . ?
C4 C3 C2 105.8(4) . . ?
C16 C3 H3A 113.1 . . ?
C4 C3 H3A 113.1 . . ?
C2 C3 H3A 113.1 . . ?
C9 C4 C5 120.3(5) . . ?
C9 C4 C3 114.5(5) . . ?
C5 C4 C3 125.0(5) . . ?
C6 C5 C4 117.5(6) . . ?
C6 C5 H5A 121.2 . . ?
C4 C5 H5A 121.2 . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C8 122.1(6) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C9 C8 C7 117.4(6) . . ?
C9 C8 H8A 121.3 . . ?
C7 C8 H8A 121.3 . . ?
C8 C9 C4 121.1(5) . . ?
C8 C9 C10 126.2(5) . . ?
C4 C9 C10 112.5(4) . . ?
C11 C10 C1 102.7(4) . . ?
C11 C10 C9 108.8(4) . . ?
C1 C10 C9 106.7(4) . . ?
C11 C10 H10A 112.7 . . ?
C1 C10 H10A 112.7 . . ?
C9 C10 H10A 112.7 . . ?
C16 C11 C12 118.2(6) . . ?
C16 C11 C10 113.8(5) . . ?
C12 C11 C10 128.0(5) . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C12 C13 C14 120.4(7) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 122.1(7) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C16 118.0(6) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
C11 C16 C15 119.5(5) . . ?
C11 C16 C3 113.5(5) . . ?
C15 C16 C3 126.9(5) . . ?
C18 C17 C22 121.6(5) . . ?
C18 C17 N2 117.8(5) . . ?
C22 C17 N2 120.5(5) . . ?
C17 C18 C19 117.3(6) . . ?
C17 C18 H18A 121.4 . . ?
C19 C18 H18A 121.4 . . ?
C20 C19 C18 122.4(6) . . ?
C20 C19 H19A 118.8 . . ?
C18 C19 H19A 118.8 . . ?
C19 C20 C21 119.1(5) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C22 C21 C20 121.2(6) . . ?
C22 C21 H21A 119.4 . . ?
C20 C21 H21A 119.4 . . ?
C21 C22 C17 118.3(6) . . ?
C21 C22 H22A 120.9 . . ?
C17 C22 H22A 120.9 . . ?
C24 C23 C28 121.6(5) . . ?
C24 C23 N1 121.4(4) . . ?
C28 C23 N1 116.9(4) . . ?
C25 C24 C23 117.6(5) . . ?
C25 C24 C37 116.9(5) . . ?
C23 C24 C37 125.4(5) . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C27 C26 C25 121.6(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C26 C27 C28 120.7(5) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C23 117.4(5) . . ?
C27 C28 C29 118.8(5) . . ?
C23 C28 C29 123.8(5) . . ?
C30 C29 C34 117.7(5) . . ?
C30 C29 C28 117.9(5) . . ?
C34 C29 C28 124.2(5) . . ?
C29 C30 C31 122.2(5) . . ?
C29 C30 H30A 118.9 . . ?
C31 C30 H30A 118.9 . . ?
C30 C31 C32 118.8(5) . . ?
C30 C31 C35 120.3(5) . . ?
C32 C31 C35 120.9(5) . . ?
C33 C32 C31 119.3(5) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 121.4(5) . . ?
C32 C33 C36 119.0(5) . . ?
C34 C33 C36 119.5(5) . . ?
C33 C34 C29 120.3(5) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
F6 C35 F4 107.4(5) . . ?
F6 C35 F5 106.5(5) . . ?
F4 C35 F5 107.2(5) . . ?
F6 C35 C31 112.8(5) . . ?
F4 C35 C31 111.3(5) . . ?
F5 C35 C31 111.3(5) . . ?
F1 C36 F3 109.7(7) . . ?
F1 C36 F2 105.8(6) . . ?
F3 C36 F2 104.5(6) . . ?
F1 C36 C33 113.6(6) . . ?
F3 C36 C33 113.1(5) . . ?
F2 C36 C33 109.5(6) . . ?
C38 C37 C42 118.6(5) . . ?
C38 C37 C24 123.9(5) . . ?
C42 C37 C24 117.5(5) . . ?
C37 C38 C39 121.6(5) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C38 C39 C40 120.5(5) . . ?
C38 C39 C43 120.0(5) . . ?
C40 C39 C43 119.4(5) . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40A 120.6 . . ?
C39 C40 H40A 120.6 . . ?
C40 C41 C42 122.0(5) . . ?
C40 C41 C44 121.7(5) . . ?
C42 C41 C44 116.3(5) . . ?
C41 C42 C37 118.5(5) . . ?
C41 C42 H42A 120.8 . . ?
C37 C42 H42A 120.8 . . ?
F9 C43 F7 110.4(6) . . ?
F9 C43 F8 106.0(6) . . ?
F7 C43 F8 103.2(6) . . ?
F9 C43 C39 114.6(6) . . ?
F7 C43 C39 111.1(5) . . ?
F8 C43 C39 110.8(6) . . ?
F11 C44 F12 106.1(5) . . ?
F11 C44 F10 104.5(5) . . ?
F12 C44 F10 106.6(6) . . ?
F11 C44 C41 113.9(5) . . ?
F12 C44 C41 111.9(5) . . ?
F10 C44 C41 113.1(5) . . ?

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.136

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 496.1 154.5
2 0.500 0.000 1.000 489.1 155.3
_platon_squeeze_details          
;
;
#===END
