#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:21:42 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/92/1559207.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1559207
loop_
_publ_author_name
'Wang, Xiaohua'
'Dong, Bo'
'Yang, Qi'
'Liu, Heng'
'Zhang, Chunyu'
'Zhang, Xuequan'
_publ_section_title
;
 α-Diimine nickel complexes bearing axially bulky terphenyl and
 equatorially bulky dibenzobarrelene groups: synthesis, characterization
 and olefin polymerization studies
;
_journal_issue                   42
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6783
_journal_page_last               6793
_journal_paper_doi               10.1039/D0PY01152E
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C46 H40 Br2 N2 Ni'
_chemical_formula_sum            'C46 H40 Br2 N2 Ni'
_chemical_formula_weight         839.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.651(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2778(4)
_cell_length_b                   22.0014(7)
_cell_length_c                   17.4636(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      62.17
_cell_measurement_theta_min      3.26
_cell_volume                     4271.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34155
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        50.000
_diffrn_reflns_theta_max         50.000
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     1996
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4351
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py01152e2.cif
_cod_data_source_block           wxh04_a_sq
_cod_depositor_comments
'Adding full bibliography for 1559207--1559208.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559207
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.769
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'
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 . . .
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'
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 . . ?
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 . ?
