#------------------------------------------------------------------------------
#$Date: 2023-11-22 11:23:02 +0200 (Wed, 22 Nov 2023) $
#$Revision: 287727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/76/8107655.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_8107655
loop_
_publ_author_name
'Bao, Xiaobo'
'Tian, Chongchong'
_publ_section_title
;
 Crystal structure of catena-poly[(μ 2-1,4-di(pyridin-4-yl)benzene-κ 2
 N:N′)-(4-bromobenzoate-κ 2 O:O′)-(μ-2-bromobenzoate-κ 2
 O,O′)nickel(II)] -- water (2/1), C30H21Br2N2NiO4.5
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1043
_journal_page_last               1045
_journal_paper_doi               10.1515/ncrs-2023-0276
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C30 H21 Br2 N2 Ni O4.50'
_chemical_formula_sum            'C30 H21 Br2 N2 Ni O4.5'
_chemical_formula_weight         700.02
_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   mixed
_cell_angle_alpha                109.049(3)
_cell_angle_beta                 92.619(3)
_cell_angle_gamma                108.533(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7895(17)
_cell_length_b                   13.167(3)
_cell_length_c                   14.067(3)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.24
_cell_measurement_theta_min      2.73
_cell_volume                     1438.6(5)
_computing_cell_refinement       'APEX2-2008 [1]'
_computing_data_collection       'APEX2-2008 [1]'
_computing_data_reduction        'SAINT- 2008 [1]'
_computing_molecular_graphics    'SHELXTL [2]'
_computing_publication_material  'SHELXTL [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'Bruker SHELXTL [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7392
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.479
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008 [1]'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0496
_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)+(0.0300P)²+0.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3172
_reflns_number_total             5043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0276_suppl_001.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C30 H21 Br2 N2 Ni O4.50'
_cod_database_code               8107655
_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   0.542
_shelx_estimated_absorpt_t_max   0.622
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 0.62597(11) 0.50233(7) 0.69669(6) 0.1071(3) Uani 1 1 d . . . . .
Br2 Br 1.3167(6) 1.2065(5) -0.0047(4) 0.0800(11) Uani 0.65(3) 1 d . . P A 1
Br2B Br 1.3320(18) 1.181(2) -0.0107(8) 0.112(3) Uani 0.35(3) 1 d . . P A 2
Ni1 Ni 0.66499(7) 0.99945(5) 0.39093(4) 0.02806(17) Uani 1 1 d . . . . .
O1 O 0.6600(3) 0.8845(2) 0.4581(2) 0.0353(7) Uani 1 1 d . . . . .
O2 O 0.5307(3) 0.9480(2) 0.5850(2) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.8699(3) 0.9865(2) 0.3180(2) 0.0366(8) Uani 1 1 d . . . . .
O4 O 0.7440(4) 1.0977(3) 0.2946(2) 0.0403(8) Uani 1 1 d . . . . .
N1 N 0.5128(4) 0.8612(3) 0.2650(2) 0.0296(8) Uani 1 1 d . . . . .
N2 N -0.1841(4) 0.1361(3) -0.4819(2) 0.0340(9) Uani 1 1 d . . . . .
C1 C 0.5972(5) 0.8811(4) 0.5368(3) 0.0306(10) Uani 1 1 d . . . . .
C2 C 0.6081(5) 0.7894(4) 0.5761(3) 0.0320(11) Uani 1 1 d . . . . .
C3 C 0.6993(7) 0.7234(4) 0.5360(4) 0.0592(15) Uani 1 1 d . . . . .
H3 H 0.756521 0.735655 0.484399 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7066(8) 0.6379(5) 0.5721(5) 0.0804(19) Uani 1 1 d . . . . .
H4 H 0.769809 0.593907 0.545722 0.096 Uiso 1 1 calc R U . . .
C5 C 0.6188(7) 0.6197(5) 0.6474(4) 0.0641(16) Uani 1 1 d . . . . .
C6 C 0.5264(6) 0.6833(4) 0.6872(4) 0.0551(14) Uani 1 1 d . . . . .
H6 H 0.467107 0.669824 0.737669 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5222(6) 0.7680(4) 0.6515(3) 0.0437(12) Uani 1 1 d . . . . .
H7 H 0.459730 0.812201 0.678919 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8556(5) 1.0561(4) 0.2788(3) 0.0340(11) Uani 1 1 d . . . . .
C9 C 0.9698(5) 1.0897(4) 0.2084(3) 0.0381(12) Uani 1 1 d . . . . .
C10 C 1.0818(6) 1.0360(4) 0.1787(4) 0.0536(14) Uani 1 1 d . . . . .
H10 H 1.087833 0.979154 0.202716 0.064 Uiso 1 1 calc R U . . .
C11 C 1.1858(6) 1.0677(5) 0.1125(4) 0.0632(16) Uani 1 1 d . . . . .
H11 H 1.260133 1.031541 0.091387 0.076 Uiso 1 1 calc R U . . .
C12 C 1.1758(6) 1.1533(5) 0.0793(4) 0.0559(15) Uani 1 1 d . . . . .
C13 C 1.0684(7) 1.2072(5) 0.1095(4) 0.0727(18) Uani 1 1 d . . . . .
H13 H 1.064184 1.265173 0.086688 0.087 Uiso 1 1 calc R U . . .
C14 C 0.9654(7) 1.1757(5) 0.1743(4) 0.0617(16) Uani 1 1 d . . . . .
H14 H 0.892292 1.213002 0.195225 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3997(5) 0.8716(4) 0.2055(3) 0.0403(12) Uani 1 1 d . . . . .
H15 H 0.381043 0.940653 0.225401 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3093(6) 0.7854(4) 0.1162(3) 0.0443(13) Uani 1 1 d . . . . .
H16 H 0.233699 0.797591 0.076935 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3315(5) 0.6796(4) 0.0848(3) 0.0328(11) Uani 1 1 d . . . . .
C18 C 0.4456(5) 0.6683(4) 0.1477(3) 0.0336(11) Uani 1 1 d . . . . .
H18 H 0.464696 0.599522 0.130885 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5316(5) 0.7597(3) 0.2359(3) 0.0327(11) Uani 1 1 d . . . . .
H19 H 0.606759 0.749497 0.277199 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2453(5) 0.5857(4) -0.0141(3) 0.0348(11) Uani 1 1 d . . . . .
C21 C 0.2066(6) 0.6111(4) -0.0983(3) 0.0506(14) Uani 1 1 d . . . . .
H21 H 0.234102 0.687367 -0.092786 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1276(6) 0.5243(4) -0.1906(3) 0.0507(14) Uani 1 1 d . . . . .
H22 H 0.103719 0.543022 -0.246348 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0834(5) 0.4098(4) -0.2011(3) 0.0360(11) Uani 1 1 d . . . . .
C24 C 0.1225(6) 0.3853(4) -0.1170(3) 0.0442(13) Uani 1 1 d . . . . .
H24 H 0.095027 0.309123 -0.122518 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2016(6) 0.4716(4) -0.0246(3) 0.0437(13) Uani 1 1 d . . . . .
H25 H 0.225625 0.452561 0.030987 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0048(5) 0.3159(4) -0.3004(3) 0.0340(11) Uani 1 1 d . . . . .
C27 C -0.1010(6) 0.3328(4) -0.3706(4) 0.0533(15) Uani 1 1 d . . . . .
H27 H -0.107315 0.405048 -0.358468 0.064 Uiso 1 1 calc R U . . .
C28 C -0.1878(6) 0.2414(4) -0.4592(3) 0.0499(14) Uani 1 1 d . . . . .
H28 H -0.251808 0.254715 -0.505036 0.060 Uiso 1 1 calc R U . . .
C29 C -0.0862(5) 0.1205(4) -0.4162(3) 0.0348(11) Uani 1 1 d . . . . .
H29 H -0.077952 0.048372 -0.431793 0.042 Uiso 1 1 calc R U . . .
C30 C 0.0027(5) 0.2067(4) -0.3265(3) 0.0367(11) Uani 1 1 d . . . . .
H30 H 0.068199 0.191472 -0.283113 0.044 Uiso 1 1 calc R U . . .
O1W O 0.5906(16) 0.0915(12) 0.0938(11) 0.202(6) Uani 0.5 1 d . . P . .
H1A H 0.623260 0.083495 0.145620 0.302 Uiso 0.5 1 d R U P . .
H1B H 0.511424 0.112166 0.096330 0.302 Uiso 0.5 1 d R U P . .
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'
O O 0.0106 0.0060 '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
O1 Ni1 O2 110.34(12) . 2_676
O1 Ni1 N2 92.06(13) . 1_666
O2 Ni1 N2 92.96(13) 2_676 1_666
O1 Ni1 N1 87.17(12) . .
O2 Ni1 N1 87.02(13) 2_676 .
N2 Ni1 N1 179.18(14) 1_666 .
O1 Ni1 O3 96.10(11) . .
O2 Ni1 O3 153.04(11) 2_676 .
N2 Ni1 O3 91.21(12) 1_666 .
N1 Ni1 O3 89.18(12) . .
O1 Ni1 O4 157.27(12) . .
O2 Ni1 O4 92.04(12) 2_676 .
N2 Ni1 O4 90.66(13) 1_666 .
N1 Ni1 O4 90.17(12) . .
O3 Ni1 O4 61.27(11) . .
C1 O1 Ni1 124.8(3) . .
C1 O2 Ni1 152.5(3) . 2_676
C8 O3 Ni1 89.3(3) . .
C8 O4 Ni1 88.1(3) . .
C19 N1 C15 116.4(4) . .
C19 N1 Ni1 121.1(3) . .
C15 N1 Ni1 122.4(3) . .
C28 N2 C29 116.9(4) . .
C28 N2 Ni1 121.3(3) . 1_444
C29 N2 Ni1 121.7(3) . 1_444
O2 C1 O1 125.5(4) . .
O2 C1 C2 117.8(4) . .
O1 C1 C2 116.6(4) . .
C3 C2 C7 118.5(4) . .
C3 C2 C1 121.0(4) . .
C7 C2 C1 120.4(4) . .
C2 C3 C4 120.4(5) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 118.9(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C6 C5 C4 121.5(5) . .
C6 C5 Br1 119.0(4) . .
C4 C5 Br1 119.5(4) . .
C5 C6 C7 118.7(5) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C6 C7 C2 121.9(5) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
O3 C8 O4 121.3(4) . .
O3 C8 C9 120.2(4) . .
O4 C8 C9 118.5(4) . .
C14 C9 C10 119.4(5) . .
C14 C9 C8 119.9(4) . .
C10 C9 C8 120.7(4) . .
C9 C10 C11 119.8(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 118.8(5) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C11 121.4(5) . .
C13 C12 Br2 116.6(5) . .
C11 C12 Br2 121.9(5) . .
C13 C12 Br2B 127.8(10) . .
C11 C12 Br2B 110.8(10) . .
C12 C13 C14 119.8(5) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 120.7(5) . .
C9 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
N1 C15 C16 123.5(4) . .
N1 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 116.4(4) . .
C18 C17 C20 121.1(4) . .
C16 C17 C20 122.4(4) . .
C17 C18 C19 119.9(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
N1 C19 C18 123.8(4) . .
N1 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
C25 C20 C21 118.2(4) . .
C25 C20 C17 121.3(4) . .
C21 C20 C17 120.5(4) . .
C22 C21 C20 120.7(4) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 121.1(4) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C24 C23 C22 117.8(4) . .
C24 C23 C26 121.2(4) . .
C22 C23 C26 121.0(4) . .
C23 C24 C25 121.5(4) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C20 C25 C24 120.7(4) . .
C20 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C30 C26 C27 116.3(4) . .
C30 C26 C23 121.9(4) . .
C27 C26 C23 121.8(4) . .
C26 C27 C28 119.8(4) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
N2 C28 C27 123.5(4) . .
N2 C28 H28 118.3 . .
C27 C28 H28 118.3 . .
N2 C29 C30 123.0(4) . .
N2 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C29 C30 C26 120.5(4) . .
C29 C30 H30 119.7 . .
C26 C30 H30 119.7 . .
H1A O1W H1B 115.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C5 1.906(5) .
Br2 C12 1.882(7) .
Br2B C12 1.940(13) .
Ni1 O1 2.020(3) .
Ni1 O2 2.052(3) 2_676
Ni1 N2 2.088(3) 1_666
Ni1 N1 2.091(3) .
Ni1 O3 2.139(3) .
Ni1 O4 2.157(3) .
O1 C1 1.266(5) .
O2 C1 1.246(5) .
O3 C8 1.249(5) .
O4 C8 1.263(5) .
N1 C19 1.331(5) .
N1 C15 1.339(5) .
N2 C28 1.330(5) .
N2 C29 1.342(5) .
C1 C2 1.509(6) .
C2 C3 1.371(6) .
C2 C7 1.381(6) .
C3 C4 1.394(7) .
C3 H3 0.9300 .
C4 C5 1.377(7) .
C4 H4 0.9300 .
C5 C6 1.358(7) .
C6 C7 1.373(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.510(6) .
C9 C14 1.375(6) .
C9 C10 1.390(6) .
C10 C11 1.401(6) .
C10 H10 0.9300 .
C11 C12 1.379(7) .
C11 H11 0.9300 .
C12 C13 1.356(8) .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.379(5) .
C15 H15 0.9300 .
C16 C17 1.397(6) .
C16 H16 0.9300 .
C17 C18 1.382(6) .
C17 C20 1.492(5) .
C18 C19 1.385(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.382(6) .
C20 C21 1.389(6) .
C21 C22 1.385(6) .
C21 H21 0.9300 .
C22 C23 1.386(6) .
C22 H22 0.9300 .
C23 C24 1.380(6) .
C23 C26 1.498(5) .
C24 C25 1.383(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C30 1.387(6) .
C26 C27 1.388(6) .
C27 C28 1.391(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.379(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
O1W H1A 0.8219 .
O1W H1B 0.8224 .
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
_geom_hbond_publ_flag
O1W H1B Br2B^b 0.82 2.68 3.35(3) 140.8 1_445 yes
O1W H1B Br2^a 0.82 2.96 3.660(14) 144.0 1_445 yes
O1W H1A O4 0.82 2.23 3.039(14) 168.7 1_545 yes
C30 H30 O3 0.93 2.47 3.120(5) 126.9 2_665 yes
C29 H29 O3 0.93 2.62 3.200(5) 121.0 2_665 yes
C29 H29 O1 0.93 2.59 3.066(5) 112.6 1_444 yes
C27 H27 Br1 0.93 3.03 3.725(5) 133.0 1_454 yes
C19 H19 O1 0.93 2.50 2.982(5) 112.2 . yes
C15 H15 O2 0.93 2.53 3.008(5) 112.2 2_676 yes
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
Ni1 O2 C1 O1 84.1(7) 2_676 . . .
Ni1 O2 C1 C2 -97.4(6) 2_676 . . .
Ni1 O1 C1 O2 -0.7(6) . . . .
Ni1 O1 C1 C2 -179.2(3) . . . .
O2 C1 C2 C3 -170.7(4) . . . .
O1 C1 C2 C3 7.9(6) . . . .
O2 C1 C2 C7 11.2(6) . . . .
O1 C1 C2 C7 -170.1(4) . . . .
C7 C2 C3 C4 -1.0(8) . . . .
C1 C2 C3 C4 -179.2(5) . . . .
C2 C3 C4 C5 1.1(9) . . . .
C3 C4 C5 C6 -0.3(10) . . . .
C3 C4 C5 Br1 179.4(5) . . . .
C4 C5 C6 C7 -0.5(9) . . . .
Br1 C5 C6 C7 179.8(4) . . . .
C5 C6 C7 C2 0.5(8) . . . .
C3 C2 C7 C6 0.3(7) . . . .
C1 C2 C7 C6 178.4(4) . . . .
Ni1 O3 C8 O4 -0.7(4) . . . .
Ni1 O3 C8 C9 -178.8(3) . . . .
Ni1 O4 C8 O3 0.7(4) . . . .
Ni1 O4 C8 C9 178.9(3) . . . .
O3 C8 C9 C14 -172.8(4) . . . .
O4 C8 C9 C14 9.0(6) . . . .
O3 C8 C9 C10 6.0(6) . . . .
O4 C8 C9 C10 -172.2(4) . . . .
C14 C9 C10 C11 -1.7(7) . . . .
C8 C9 C10 C11 179.4(4) . . . .
C9 C10 C11 C12 0.9(8) . . . .
C10 C11 C12 C13 0.2(8) . . . .
C10 C11 C12 Br2 177.1(4) . . . .
C10 C11 C12 Br2B 179.8(5) . . . .
C11 C12 C13 C14 -0.5(9) . . . .
Br2 C12 C13 C14 -177.6(5) . . . .
Br2B C12 C13 C14 179.9(6) . . . .
C10 C9 C14 C13 1.4(8) . . . .
C8 C9 C14 C13 -179.7(5) . . . .
C12 C13 C14 C9 -0.3(9) . . . .
C19 N1 C15 C16 -2.5(6) . . . .
Ni1 N1 C15 C16 173.1(3) . . . .
N1 C15 C16 C17 1.3(7) . . . .
C15 C16 C17 C18 0.3(6) . . . .
C15 C16 C17 C20 -176.0(4) . . . .
C16 C17 C18 C19 -0.6(6) . . . .
C20 C17 C18 C19 175.8(4) . . . .
C15 N1 C19 C18 2.2(6) . . . .
Ni1 N1 C19 C18 -173.5(3) . . . .
C17 C18 C19 N1 -0.7(6) . . . .
C18 C17 C20 C25 36.0(6) . . . .
C16 C17 C20 C25 -147.8(5) . . . .
C18 C17 C20 C21 -144.0(5) . . . .
C16 C17 C20 C21 32.2(7) . . . .
C25 C20 C21 C22 -0.5(7) . . . .
C17 C20 C21 C22 179.5(4) . . . .
C20 C21 C22 C23 0.7(8) . . . .
C21 C22 C23 C24 -0.7(7) . . . .
C21 C22 C23 C26 178.9(4) . . . .
C22 C23 C24 C25 0.6(7) . . . .
C26 C23 C24 C25 -179.0(4) . . . .
C21 C20 C25 C24 0.4(7) . . . .
C17 C20 C25 C24 -179.6(4) . . . .
C23 C24 C25 C20 -0.5(7) . . . .
C24 C23 C26 C30 -25.1(7) . . . .
C22 C23 C26 C30 155.3(5) . . . .
C24 C23 C26 C27 153.6(5) . . . .
C22 C23 C26 C27 -26.0(7) . . . .
C30 C26 C27 C28 2.4(7) . . . .
C23 C26 C27 C28 -176.4(4) . . . .
C29 N2 C28 C27 -2.3(7) . . . .
Ni1 N2 C28 C27 173.9(4) 1_444 . . .
C26 C27 C28 N2 -0.3(8) . . . .
C28 N2 C29 C30 2.7(6) . . . .
Ni1 N2 C29 C30 -173.5(3) 1_444 . . .
N2 C29 C30 C26 -0.5(7) . . . .
C27 C26 C30 C29 -2.1(7) . . . .
C23 C26 C30 C29 176.8(4) . . . .
