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#$Date: 2022-10-21 12:20:34 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105940.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_8105940
loop_
_publ_author_name
'Tan, Ying-Zhi'
'Jia, Guo-Kai'
'Liu, Xiao-Wen'
_publ_section_title
;
 Crystal structure of
 bis[(2-(3-bromophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ-O)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ
 4 N,N′,N′′,N′′′)]nickel(II),
 C40H60Br2N4NiO8
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1071
_journal_page_last               1072
_journal_paper_doi               10.1515/ncrs-2019-0266
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C40 H60 Br2 N4 Ni O8'
_chemical_formula_weight         943.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                92.943(9)
_cell_angle_beta                 101.096(8)
_cell_angle_gamma                111.710(5)
_cell_formula_units_Z            1
_cell_length_a                   8.546(7)
_cell_length_b                   10.162(7)
_cell_length_c                   13.831(13)
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.48
_cell_volume                     1085.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         1.514
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_transmission_factor_max   0.7500
_exptl_transmission_factor_min   0.6269
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0317
_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)+(0.0503P)²+0.4213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3927
_reflns_number_total             4787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0266_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105940
_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   0.419
_shelx_estimated_absorpt_t_max   0.521
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.21714(4) 0.51494(3) -0.06595(3) 0.08254(13) Uani 1 1 d . . . . .
Ni1 Ni 0.5000 1.0000 0.5000 0.02777(9) Uani 1 2 d S . P . .
O1 O 0.2720(2) 1.11420(16) 0.20751(11) 0.0475(4) Uani 1 1 d . . . . .
O2 O 0.35553(19) 0.96579(16) 0.11439(11) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.7057(2) 1.0292(2) 0.30164(12) 0.0586(4) Uani 1 1 d . . . . .
O4 O 0.55834(17) 1.12103(14) 0.38126(9) 0.0370(3) Uani 1 1 d . . . . .
N1 N 0.3543(2) 1.11582(16) 0.52845(12) 0.0325(3) Uani 1 1 d . . . . .
H1A H 0.3087 1.0815 0.5863 0.039 Uiso 1 1 calc R U . . .
N2 N 0.27779(19) 0.86966(16) 0.39373(11) 0.0312(3) Uani 1 1 d . . . . .
H2A H 0.2954 0.9092 0.3317 0.037 Uiso 1 1 calc R U . . .
C1 C -0.1526(3) 0.6824(3) 0.02499(17) 0.0514(5) Uani 1 1 d . . . . .
C2 C -0.2706(3) 0.6935(3) 0.07717(19) 0.0553(6) Uani 1 1 d . . . . .
H29 H -0.3784 0.6196 0.0691 0.066 Uiso 1 1 calc R U . . .
C3 C -0.2248(3) 0.8165(3) 0.14139(18) 0.0551(6) Uani 1 1 d . . . . .
H1 H -0.3033 0.8267 0.1763 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0633(3) 0.9250(3) 0.15447(16) 0.0501(5) Uani 1 1 d . . . . .
H2 H -0.0340 1.0076 0.1980 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0556(3) 0.9114(2) 0.10290(15) 0.0426(5) Uani 1 1 d . . . . .
C6 C 0.2325(3) 1.0277(2) 0.11624(15) 0.0449(5) Uani 1 1 d . . . . .
H27 H 0.2324 1.0860 0.0620 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4364(3) 1.2304(2) 0.22158(17) 0.0508(5) Uani 1 1 d . . . . .
H26 H 0.4624 1.2868 0.2856 0.061 Uiso 1 1 calc R U . . .
H3 H 0.4311 1.2916 0.1705 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5801(3) 1.1777(2) 0.21700(15) 0.0440(5) Uani 1 1 d . . . . .
C9 C 0.5239(3) 1.0748(3) 0.12136(15) 0.0515(6) Uani 1 1 d . . . . .
H5 H 0.5213 1.1270 0.0647 0.062 Uiso 1 1 calc R U . . .
H4 H 0.6068 1.0308 0.1200 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6176(2) 1.1013(2) 0.30713(14) 0.0363(4) Uani 1 1 d . . . . .
C11 C 0.2045(2) 1.0693(2) 0.44294(15) 0.0388(4) Uani 1 1 d . . . . .
H25 H 0.2387 1.1147 0.3862 0.047 Uiso 1 1 calc R U . . .
H7 H 0.1142 1.0964 0.4592 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1380(2) 0.9081(2) 0.41807(16) 0.0394(4) Uani 1 1 d . . . . .
H8 H 0.1014 0.8627 0.4744 0.047 Uiso 1 1 calc R U . . .
H9 H 0.0392 0.8752 0.3619 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2351(3) 0.7130(2) 0.36800(15) 0.0369(4) Uani 1 1 d . . . . .
C14 C 0.5985(3) 1.3052(2) 0.64393(16) 0.0415(5) Uani 1 1 d . . . . .
H11 H 0.5540 1.2456 0.6929 0.050 Uiso 1 1 calc R U . . .
H10 H 0.6313 1.4036 0.6723 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4490(3) 1.2724(2) 0.55401(16) 0.0403(4) Uani 1 1 d . . . . .
H16 H 0.4971 1.3095 0.4975 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3318(3) 1.3485(3) 0.5744(3) 0.0681(8) Uani 1 1 d . . . . .
H12 H 0.2363 1.3253 0.5182 0.102 Uiso 1 1 calc R U . . .
H13 H 0.3966 1.4499 0.5858 0.102 Uiso 1 1 calc R U . . .
H14 H 0.2890 1.3180 0.6322 0.102 Uiso 1 1 calc R U . . .
C17 C 0.1600(3) 0.6286(2) 0.44740(17) 0.0474(5) Uani 1 1 d . . . . .
H17 H 0.2333 0.6728 0.5117 0.071 Uiso 1 1 calc R U . . .
H18 H 0.1529 0.5324 0.4356 0.071 Uiso 1 1 calc R U . . .
H19 H 0.0465 0.6274 0.4450 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1050(3) 0.6570(2) 0.26785(17) 0.0522(6) Uani 1 1 d . . . . .
H21 H 0.1530 0.7090 0.2174 0.078 Uiso 1 1 calc R U . . .
H20 H 0.0004 0.6694 0.2721 0.078 Uiso 1 1 calc R U . . .
H22 H 0.0798 0.5573 0.2511 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0092(3) 0.7884(3) 0.03642(16) 0.0472(5) Uani 1 1 d . . . . .
H28 H 0.0863 0.7780 0.0004 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7490(4) 1.3040(3) 0.2165(2) 0.0710(8) Uani 1 1 d . . . . .
H32 H 0.7829 1.3697 0.2764 0.107 Uiso 1 1 calc R U . . .
H30 H 0.7311 1.3520 0.1599 0.107 Uiso 1 1 calc R U . . .
H31 H 0.8382 1.2692 0.2130 0.107 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 0.0033 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'
O O 0.0106 0.0060 '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'
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
N1 Ni1 N1 180.0 2_676 .
N1 Ni1 N2 85.36(8) 2_676 2_676
N1 Ni1 N2 94.64(8) . 2_676
N1 Ni1 N2 94.64(8) 2_676 .
N1 Ni1 N2 85.36(8) . .
N2 Ni1 N2 180.0 2_676 .
N1 Ni1 O4 87.76(7) 2_676 2_676
N1 Ni1 O4 92.24(7) . 2_676
N2 Ni1 O4 83.97(8) 2_676 2_676
N2 Ni1 O4 96.03(8) . 2_676
N1 Ni1 O4 92.24(7) 2_676 .
N1 Ni1 O4 87.76(7) . .
N2 Ni1 O4 96.03(8) 2_676 .
N2 Ni1 O4 83.97(8) . .
O4 Ni1 O4 180.0 2_676 .
C6 O1 C7 110.73(17) . .
C6 O2 C9 110.44(19) . .
C10 O4 Ni1 132.03(13) . .
C11 N1 C15 115.38(15) . .
C11 N1 Ni1 105.25(12) . .
C15 N1 Ni1 116.12(12) . .
C11 N1 H1A 106.5 . .
C15 N1 H1A 106.5 . .
Ni1 N1 H1A 106.5 . .
C12 N2 C13 116.22(15) . .
C12 N2 Ni1 104.67(13) . .
C13 N2 Ni1 121.64(12) . .
C12 N2 H2A 104.1 . .
C13 N2 H2A 104.1 . .
Ni1 N2 H2A 104.1 . .
C19 C1 C2 122.4(2) . .
C19 C1 Br1 119.08(18) . .
C2 C1 Br1 118.57(19) . .
C3 C2 C1 118.4(2) . .
C3 C2 H29 120.8 . .
C1 C2 H29 120.8 . .
C2 C3 C4 120.6(2) . .
C2 C3 H1 119.7 . .
C4 C3 H1 119.7 . .
C3 C4 C5 120.4(2) . .
C3 C4 H2 119.8 . .
C5 C4 H2 119.8 . .
C4 C5 C19 119.3(2) . .
C4 C5 C6 121.4(2) . .
C19 C5 C6 119.2(2) . .
O1 C6 O2 110.76(16) . .
O1 C6 C5 108.66(18) . .
O2 C6 C5 109.53(19) . .
O1 C6 H27 109.3 . .
O2 C6 H27 109.3 . .
C5 C6 H27 109.3 . .
O1 C7 C8 111.66(18) . .
O1 C7 H26 109.3 . .
C8 C7 H26 109.3 . .
O1 C7 H3 109.3 . .
C8 C7 H3 109.3 . .
H26 C7 H3 107.9 . .
C7 C8 C9 107.64(19) . .
C7 C8 C20 110.3(2) . .
C9 C8 C20 109.6(2) . .
C7 C8 C10 112.18(17) . .
C9 C8 C10 109.72(19) . .
C20 C8 C10 107.34(19) . .
O2 C9 C8 110.56(17) . .
O2 C9 H5 109.5 . .
C8 C9 H5 109.5 . .
O2 C9 H4 109.5 . .
C8 C9 H4 109.5 . .
H5 C9 H4 108.1 . .
O3 C10 O4 125.74(18) . .
O3 C10 C8 117.58(18) . .
O4 C10 C8 116.66(19) . .
N1 C11 C12 108.58(15) . .
N1 C11 H25 110.0 . .
C12 C11 H25 110.0 . .
N1 C11 H7 110.0 . .
C12 C11 H7 110.0 . .
H25 C11 H7 108.4 . .
N2 C12 C11 108.88(15) . .
N2 C12 H8 109.9 . .
C11 C12 H8 109.9 . .
N2 C12 H9 109.9 . .
C11 C12 H9 109.9 . .
H8 C12 H9 108.3 . .
N2 C13 C17 111.09(17) . .
N2 C13 C18 109.79(16) . .
C17 C13 C18 109.39(18) . .
N2 C13 C14 108.06(15) . 2_676
C17 C13 C14 111.17(17) . 2_676
C18 C13 C14 107.26(18) . 2_676
C15 C14 C13 120.15(17) . 2_676
C15 C14 H11 107.3 . .
C13 C14 H11 107.3 2_676 .
C15 C14 H10 107.3 . .
C13 C14 H10 107.3 2_676 .
H11 C14 H10 106.9 . .
N1 C15 C14 109.81(16) . .
N1 C15 C16 112.45(18) . .
C14 C15 C16 110.0(2) . .
N1 C15 H16 108.2 . .
C14 C15 H16 108.2 . .
C16 C15 H16 108.2 . .
C15 C16 H12 109.5 . .
C15 C16 H13 109.5 . .
H12 C16 H13 109.5 . .
C15 C16 H14 109.5 . .
H12 C16 H14 109.5 . .
H13 C16 H14 109.5 . .
C13 C17 H17 109.5 . .
C13 C17 H18 109.5 . .
H17 C17 H18 109.5 . .
C13 C17 H19 109.5 . .
H17 C17 H19 109.5 . .
H18 C17 H19 109.5 . .
C13 C18 H21 109.5 . .
C13 C18 H20 109.5 . .
H21 C18 H20 109.5 . .
C13 C18 H22 109.5 . .
H21 C18 H22 109.5 . .
H20 C18 H22 109.5 . .
C1 C19 C5 118.8(2) . .
C1 C19 H28 120.6 . .
C5 C19 H28 120.6 . .
C8 C20 H32 109.5 . .
C8 C20 H30 109.5 . .
H32 C20 H30 109.5 . .
C8 C20 H31 109.5 . .
H32 C20 H31 109.5 . .
H30 C20 H31 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.897(3) .
Ni1 N1 2.0777(18) 2_676
Ni1 N1 2.0777(18) .
Ni1 N2 2.0942(19) 2_676
Ni1 N2 2.0942(19) .
Ni1 O4 2.1277(18) 2_676
Ni1 O4 2.1277(18) .
O1 C6 1.408(3) .
O1 C7 1.432(3) .
O2 C6 1.414(3) .
O2 C9 1.437(3) .
O3 C10 1.239(3) .
O4 C10 1.265(2) .
N1 C11 1.474(3) .
N1 C15 1.480(3) .
N1 H1A 0.9800 .
N2 C12 1.477(3) .
N2 C13 1.502(3) .
N2 H2A 0.9800 .
C1 C19 1.377(3) .
C1 C2 1.380(4) .
C2 C3 1.377(4) .
C2 H29 0.9300 .
C3 C4 1.383(4) .
C3 H1 0.9300 .
C4 C5 1.390(3) .
C4 H2 0.9300 .
C5 C19 1.393(3) .
C5 C6 1.505(3) .
C6 H27 0.9800 .
C7 C8 1.520(4) .
C7 H26 0.9700 .
C7 H3 0.9700 .
C8 C9 1.522(3) .
C8 C20 1.538(3) .
C8 C10 1.546(3) .
C9 H5 0.9700 .
C9 H4 0.9700 .
C11 C12 1.517(3) .
C11 H25 0.9700 .
C11 H7 0.9700 .
C12 H8 0.9700 .
C12 H9 0.9700 .
C13 C17 1.521(3) .
C13 C18 1.529(3) .
C13 C14 1.539(3) 2_676
C14 C15 1.524(3) .
C14 C13 1.539(3) 2_676
C14 H11 0.9700 .
C14 H10 0.9700 .
C15 C16 1.530(3) .
C15 H16 0.9800 .
C16 H12 0.9600 .
C16 H13 0.9600 .
C16 H14 0.9600 .
C17 H17 0.9600 .
C17 H18 0.9600 .
C17 H19 0.9600 .
C18 H21 0.9600 .
C18 H20 0.9600 .
C18 H22 0.9600 .
C19 H28 0.9300 .
C20 H32 0.9600 .
C20 H30 0.9600 .
C20 H31 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O3 0.98 1.96 2.867(3) 153.1 2_676
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
C19 C1 C2 C3 1.2(4) . . . .
Br1 C1 C2 C3 -178.52(18) . . . .
C1 C2 C3 C4 -1.1(4) . . . .
C2 C3 C4 C5 -0.1(4) . . . .
C3 C4 C5 C19 1.2(3) . . . .
C3 C4 C5 C6 -179.7(2) . . . .
C7 O1 C6 O2 62.2(2) . . . .
C7 O1 C6 C5 -177.47(16) . . . .
C9 O2 C6 O1 -63.4(2) . . . .
C9 O2 C6 C5 176.74(16) . . . .
C4 C5 C6 O1 20.9(3) . . . .
C19 C5 C6 O1 -159.93(18) . . . .
C4 C5 C6 O2 142.05(19) . . . .
C19 C5 C6 O2 -38.8(2) . . . .
C6 O1 C7 C8 -57.3(2) . . . .
O1 C7 C8 C9 51.9(2) . . . .
O1 C7 C8 C20 171.49(19) . . . .
O1 C7 C8 C10 -68.9(2) . . . .
C6 O2 C9 C8 59.2(2) . . . .
C7 C8 C9 O2 -52.6(2) . . . .
C20 C8 C9 O2 -172.6(2) . . . .
C10 C8 C9 O2 69.7(2) . . . .
Ni1 O4 C10 O3 -24.1(3) . . . .
Ni1 O4 C10 C8 157.68(13) . . . .
C7 C8 C10 O3 165.65(19) . . . .
C9 C8 C10 O3 46.1(3) . . . .
C20 C8 C10 O3 -73.0(3) . . . .
C7 C8 C10 O4 -16.0(3) . . . .
C9 C8 C10 O4 -135.57(19) . . . .
C20 C8 C10 O4 105.4(2) . . . .
C15 N1 C11 C12 172.30(15) . . . .
Ni1 N1 C11 C12 42.92(17) . . . .
C13 N2 C12 C11 179.43(15) . . . .
Ni1 N2 C12 C11 42.26(17) . . . .
N1 C11 C12 N2 -59.5(2) . . . .
C12 N2 C13 C17 -51.9(2) . . . .
Ni1 N2 C13 C17 77.49(19) . . . .
C12 N2 C13 C18 69.2(2) . . . .
Ni1 N2 C13 C18 -161.39(14) . . . .
C12 N2 C13 C14 -174.14(16) . . . 2_676
Ni1 N2 C13 C14 -44.71(19) . . . 2_676
C11 N1 C15 C14 179.38(15) . . . .
Ni1 N1 C15 C14 -56.78(19) . . . .
C11 N1 C15 C16 56.6(3) . . . .
Ni1 N1 C15 C16 -179.57(17) . . . .
C13 C14 C15 N1 76.7(2) 2_676 . . .
C13 C14 C15 C16 -159.05(19) 2_676 . . .
C2 C1 C19 C5 -0.1(3) . . . .
Br1 C1 C19 C5 179.64(16) . . . .
C4 C5 C19 C1 -1.1(3) . . . .
C6 C5 C19 C1 179.7(2) . . . .
