#------------------------------------------------------------------------------
#$Date: 2022-02-09 12:28:05 +0200 (Wed, 09 Feb 2022) $
#$Revision: 272878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104558.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_8104558
loop_
_publ_author_name
'Xi, Fei'
'Gao, Yan-Hong'
'Tang, Bo'
'Ge, Hong-Guang'
'Wang, Qin'
'Lu, Jiu-Fu'
_publ_section_title
;
 Crystal structure of catena-poly[triaqua-(μ
 2-1,3-di(1H-imidazol-1-yl)propane-κ 2
 N:N′)-(4,4′-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-κ 1
 O)nickel(II)]N,N′-dimethylformamide (1/1), C28H35N8O8Ni
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1171
_journal_page_last               1173
_journal_paper_doi               10.1515/ncrs-2021-0264
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C28 H35 N8 Ni O8'
_chemical_formula_sum            'C28 H34 N8 Ni O8'
_chemical_formula_weight         669.34
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7476(15)
_cell_length_b                   19.6335(19)
_cell_length_c                   10.8116(11)
_cell_measurement_reflns_used    1898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.52
_cell_volume                     3033.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0734
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15769
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.342
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3303
_reflns_number_total             5522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0264_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8104558
_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   0.838
_shelx_estimated_absorpt_t_max   0.890
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
C1 C 0.5129(3) 0.1820(2) 0.1597(4) 0.0310(10) Uani 1 1 d . . . . .
C2 C 0.4269(2) 0.18077(19) 0.2125(3) 0.0257(9) Uani 1 1 d . . . . .
C3 C 0.4347(2) 0.1660(2) 0.3407(3) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.493012 0.156058 0.394213 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3560(2) 0.1660(2) 0.3887(3) 0.0306(9) Uani 1 1 d . . . . .
H4 H 0.361948 0.156183 0.474524 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2683(2) 0.18036(18) 0.3106(3) 0.0227(9) Uani 1 1 d . . . . .
C6 C 0.2611(2) 0.19732(19) 0.1834(3) 0.0279(10) Uani 1 1 d . . . . .
H6 H 0.203052 0.208242 0.130288 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3399(3) 0.19795(19) 0.1361(3) 0.0288(10) Uani 1 1 d . . . . .
H7 H 0.334493 0.210121 0.051411 0.035 Uiso 1 1 calc R U . . .
C8 C 0.1855(2) 0.17554(19) 0.3628(3) 0.0227(9) Uani 1 1 d . . . . .
C9 C 0.0948(2) 0.16717(19) 0.4848(3) 0.0228(8) Uani 1 1 d . . . . .
C10 C 0.0614(2) 0.1638(2) 0.6024(3) 0.0251(9) Uani 1 1 d . . . . .
C11 C 0.1252(3) 0.1534(2) 0.7181(3) 0.0364(11) Uani 1 1 d . . . . .
H11 H 0.188119 0.147297 0.720390 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0966(3) 0.1520(2) 0.8300(3) 0.0369(11) Uani 1 1 d . . . . .
H12 H 0.140149 0.144604 0.907225 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0030(2) 0.16146(19) 0.8281(3) 0.0238(9) Uani 1 1 d . . . . .
C14 C -0.0608(2) 0.17096(19) 0.7125(3) 0.0273(9) Uani 1 1 d . . . . .
H14 H -0.123706 0.176930 0.710248 0.033 Uiso 1 1 calc R U . . .
C15 C -0.0323(2) 0.1717(2) 0.5996(3) 0.0271(9) Uani 1 1 d . . . . .
H15 H -0.076123 0.177625 0.522106 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0253(3) 0.1627(2) 0.9535(3) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.7684(4) 0.0651(2) 0.0239(4) 0.0527(14) Uani 1 1 d . . . . .
H17 H 0.828604 0.082993 0.040842 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6285(3) 0.0495(3) 0.0249(5) 0.0573(14) Uani 1 1 d . . . . .
H18 H 0.570206 0.054084 0.042424 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6497(4) 0.0028(3) -0.0561(5) 0.0667(15) Uani 1 1 d . . . . .
H19 H 0.609773 -0.029986 -0.102362 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7984(4) -0.0256(2) -0.1226(4) 0.0713(18) Uani 1 1 d . . . . .
H20A H 0.766382 -0.067714 -0.153503 0.086 Uiso 1 1 calc R U . . .
H20B H 0.856383 -0.037408 -0.061700 0.086 Uiso 1 1 calc R U . . .
C21 C 0.8221(4) 0.0115(3) -0.2357(4) 0.0756(18) Uani 1 1 d . . . . .
H21A H 0.846710 0.056213 -0.207486 0.091 Uiso 1 1 calc R U . . .
H21B H 0.871143 -0.013590 -0.261312 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7445(4) 0.0195(3) -0.3448(4) 0.0703(16) Uani 1 1 d . . . . .
H22A H 0.700299 0.051208 -0.323584 0.084 Uiso 1 1 calc R U . . .
H22B H 0.713110 -0.024069 -0.364077 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7340(3) 0.0971(2) -0.5340(4) 0.0407(11) Uani 1 1 d . . . . .
H23 H 0.690783 0.126965 -0.514044 0.049 Uiso 1 1 calc R U . . .
C24 C 0.8312(4) 0.0134(2) -0.5200(4) 0.0611(15) Uani 1 1 d . . . . .
H24 H 0.868338 -0.024577 -0.492097 0.073 Uiso 1 1 calc R U . . .
C25 C 0.8253(4) 0.0493(2) -0.6280(4) 0.0573(14) Uani 1 1 d . . . . .
H25 H 0.858564 0.038966 -0.688352 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4676(4) 0.0434(3) 0.6484(6) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.406804 0.036451 0.592247 0.136 Uiso 1 1 calc R U . . .
H26B H 0.484162 0.004597 0.703381 0.136 Uiso 1 1 calc R U . . .
H26C H 0.512848 0.049131 0.598844 0.136 Uiso 1 1 calc R U . . .
C27 C 0.3834(4) 0.1175(3) 0.7700(5) 0.093(2) Uani 1 1 d . . . . .
H27A H 0.393532 0.157636 0.822223 0.139 Uiso 1 1 calc R U . . .
H27B H 0.371103 0.079520 0.819444 0.139 Uiso 1 1 calc R U . . .
H27C H 0.330833 0.124452 0.698446 0.139 Uiso 1 1 calc R U . . .
C28 C 0.5371(4) 0.1458(3) 0.7515(5) 0.0632(15) Uani 1 1 d . . . . .
H28 H 0.531669 0.183433 0.801543 0.076 Uiso 1 1 calc R U . . .
N1 N 0.18690(19) 0.17251(16) 0.4864(3) 0.0263(7) Uani 1 1 d . . . . .
N2 N 0.0978(2) 0.17132(16) 0.2922(3) 0.0296(8) Uani 1 1 d . . . . .
H2 H 0.081690 0.171886 0.210103 0.036 Uiso 1 1 calc R U . . .
N3 N 0.0372(2) 0.16598(18) 0.3688(3) 0.0306(8) Uani 1 1 d . . . . .
N4 N 0.7035(2) 0.08836(17) 0.0762(3) 0.0352(9) Uani 1 1 d . . . . .
N5 N 0.7399(3) 0.01331(18) -0.0561(3) 0.0461(10) Uani 1 1 d . . . . .
N6 N 0.7712(3) 0.04439(19) -0.4605(3) 0.0476(10) Uani 1 1 d . . . . .
N7 N 0.7652(2) 0.10212(17) -0.6378(3) 0.0337(9) Uani 1 1 d . . . . .
N8 N 0.4661(3) 0.1035(2) 0.7245(4) 0.0546(11) Uani 1 1 d . . . . .
Ni2 Ni 0.72081(3) 0.16722(3) 0.20828(4) 0.02630(15) Uani 1 1 d . . . . .
O1 O 0.58827(17) 0.16243(14) 0.2340(2) 0.0356(7) Uani 1 1 d . . . . .
O2 O 0.50257(18) 0.20317(17) 0.0484(3) 0.0559(9) Uani 1 1 d . . . . .
O3 O -0.10554(17) 0.18374(14) 0.9536(2) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.0334(2) 0.14215(17) 1.0490(2) 0.0548(9) Uani 1 1 d . . . . .
O5 O 0.6092(3) 0.14041(18) 0.7172(4) 0.0832(13) Uani 1 1 d . . . . .
O1W O 0.85681(17) 0.17914(16) 0.1935(3) 0.0356(7) Uani 1 1 d D . . . .
O2W O 0.67705(19) 0.23989(15) 0.0612(2) 0.0355(7) Uani 1 1 d D . . . .
O3W O 0.7364(2) 0.25457(15) 0.3299(3) 0.0347(7) Uani 1 1 d D . . . .
H1WB H 0.9052(10) 0.177(2) 0.2554(15) 0.061(16) Uiso 1 1 d D . . . .
H1WA H 0.8774(16) 0.188(2) 0.1283(14) 0.11(2) Uiso 1 1 d D . . . .
H2WA H 0.6960(13) 0.2360(18) -0.0066(12) 0.037(12) Uiso 1 1 d D . . . .
H2WB H 0.6193(6) 0.2295(18) 0.040(2) 0.046(14) Uiso 1 1 d D . . . .
H3WB H 0.7023(16) 0.2863(11) 0.290(3) 0.10(2) Uiso 1 1 d D . . . .
H3WA H 0.7894(10) 0.2729(13) 0.361(4) 0.09(2) Uiso 1 1 d D . . . .
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'
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
O2 C1 O1 126.5(3) . .
O2 C1 C2 117.1(3) . .
O1 C1 C2 116.3(3) . .
C7 C2 C3 118.8(3) . .
C7 C2 C1 120.6(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C4 C5 C6 118.8(3) . .
C4 C5 C8 119.4(3) . .
C6 C5 C8 121.8(3) . .
C7 C6 C5 120.1(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 121.1(3) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
N2 C8 N1 110.1(3) . .
N2 C8 C5 124.4(3) . .
N1 C8 C5 125.5(3) . .
N3 C9 N1 114.6(3) . .
N3 C9 C10 122.8(3) . .
N1 C9 C10 122.6(3) . .
C11 C10 C15 119.2(3) . .
C11 C10 C9 119.3(3) . .
C15 C10 C9 121.4(3) . .
C12 C11 C10 120.7(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 120.3(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.0(3) . .
C14 C13 C16 122.1(3) . .
C12 C13 C16 118.8(3) . .
C13 C14 C15 120.8(3) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C10 C15 C14 119.9(3) . .
C10 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
O4 C16 O3 124.8(3) . .
O4 C16 C13 116.8(3) . .
O3 C16 C13 118.4(3) . .
N4 C17 N5 113.6(4) . .
N4 C17 H17 123.2 . .
N5 C17 H17 123.2 . .
N4 C18 C19 110.7(4) . .
N4 C18 H18 124.7 . .
C19 C18 H18 124.7 . .
N5 C19 C18 106.3(4) . .
N5 C19 H19 126.8 . .
C18 C19 H19 126.8 . .
N5 C20 C21 114.9(4) . .
N5 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
N5 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 114.4(5) . .
C22 C21 H21A 108.6 . .
C20 C21 H21A 108.6 . .
C22 C21 H21B 108.6 . .
C20 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C21 C22 N6 113.9(4) . .
C21 C22 H22A 108.8 . .
N6 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
N6 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
N7 C23 N6 112.7(4) . .
N7 C23 H23 123.7 . .
N6 C23 H23 123.7 . .
C25 C24 N6 105.4(4) . .
C25 C24 H24 127.3 . .
N6 C24 H24 127.3 . .
C24 C25 N7 111.7(4) . .
C24 C25 H25 124.2 . .
N7 C25 H25 124.2 . .
N8 C26 H26A 109.5 . .
N8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N8 C27 H27A 109.5 . .
N8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 C28 N8 126.0(5) . .
O5 C28 H28 117.0 . .
N8 C28 H28 117.0 . .
C8 N1 C9 102.9(3) . .
C8 N2 N3 110.2(3) . .
C8 N2 H2 124.9 . .
N3 N2 H2 124.9 . .
C9 N3 N2 102.1(3) . .
C17 N4 C18 103.8(4) . .
C17 N4 Ni2 125.4(3) . .
C18 N4 Ni2 130.8(3) . .
C17 N5 C19 105.6(4) . .
C17 N5 C20 125.9(5) . .
C19 N5 C20 128.4(4) . .
C23 N6 C24 106.6(3) . .
C23 N6 C22 126.9(4) . .
C24 N6 C22 126.2(4) . .
C23 N7 C25 103.7(4) . .
C23 N7 Ni2 128.5(3) . 1_554
C25 N7 Ni2 127.4(3) . 1_554
C28 N8 C26 121.5(4) . .
C28 N8 C27 119.8(5) . .
C26 N8 C27 118.8(5) . .
O1 Ni2 O1W 174.96(12) . .
O1 Ni2 N7 89.15(11) . 1_556
O1W Ni2 N7 90.71(12) . 1_556
O1 Ni2 N4 95.77(12) . .
O1W Ni2 N4 89.27(12) . .
N7 Ni2 N4 93.02(13) 1_556 .
O1 Ni2 O2W 90.52(11) . .
O1W Ni2 O2W 89.23(11) . .
N7 Ni2 O2W 175.64(12) 1_556 .
N4 Ni2 O2W 91.33(12) . .
O1 Ni2 O3W 85.08(11) . .
O1W Ni2 O3W 89.89(11) . .
N7 Ni2 O3W 92.10(13) 1_556 .
N4 Ni2 O3W 174.82(13) . .
O2W Ni2 O3W 83.54(11) . .
C1 O1 Ni2 128.5(2) . .
Ni2 O1W H1WB 125.1(17) . .
Ni2 O1W H1WA 129.8(17) . .
H1WB O1W H1WA 105.16(17) . .
Ni2 O2W H2WA 119(2) . .
Ni2 O2W H2WB 98(2) . .
H2WA O2W H2WB 105.16(17) . .
Ni2 O3W H3WB 108(3) . .
Ni2 O3W H3WA 122(3) . .
H3WB O3W H3WA 105.14(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.246(4) .
C1 O1 1.259(4) .
C1 C2 1.515(5) .
C2 C7 1.384(5) .
C2 C3 1.393(5) .
C3 C4 1.384(4) .
C3 H3 0.9300 .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C5 C6 1.392(5) .
C5 C8 1.470(4) .
C6 C7 1.382(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N2 1.332(4) .
C8 N1 1.333(4) .
C9 N3 1.330(4) .
C9 N1 1.358(4) .
C9 C10 1.474(4) .
C10 C11 1.381(5) .
C10 C15 1.384(4) .
C11 C12 1.377(5) .
C11 H11 0.9300 .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.378(5) .
C13 C16 1.514(4) .
C14 C15 1.385(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O4 1.239(4) .
C16 O3 1.254(4) .
C17 N4 1.308(5) .
C17 N5 1.333(5) .
C17 H17 0.9300 .
C18 N4 1.345(5) .
C18 C19 1.356(6) .
C18 H18 0.9300 .
C19 N5 1.347(6) .
C19 H19 0.9300 .
C20 N5 1.467(5) .
C20 C21 1.535(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.434(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N6 1.484(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N7 1.318(4) .
C23 N6 1.337(5) .
C23 H23 0.9300 .
C24 C25 1.349(6) .
C24 N6 1.359(5) .
C24 H24 0.9300 .
C25 N7 1.352(5) .
C25 H25 0.9300 .
C26 N8 1.442(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N8 1.450(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O5 1.215(5) .
C28 N8 1.311(6) .
C28 H28 0.9300 .
N2 N3 1.365(3) .
N2 H2 0.8600 .
N4 Ni2 2.079(3) .
N7 Ni2 2.071(3) 1_554
Ni2 O1 2.043(2) .
Ni2 O1W 2.065(2) .
Ni2 O2W 2.115(3) .
Ni2 O3W 2.138(3) .
O1W H1WB 0.8499(11) .
O1W H1WA 0.8499(11) .
O2W H2WA 0.8499(11) .
O2W H2WB 0.8500(10) .
O3W H3WB 0.8500(10) .
O3W H3WA 0.8500(11) .
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
O2 C1 C2 C7 4.5(6) . . . .
O1 C1 C2 C7 -176.6(4) . . . .
O2 C1 C2 C3 -172.0(4) . . . .
O1 C1 C2 C3 6.9(6) . . . .
C7 C2 C3 C4 2.5(6) . . . .
C1 C2 C3 C4 179.0(4) . . . .
C2 C3 C4 C5 0.2(6) . . . .
C3 C4 C5 C6 -2.3(6) . . . .
C3 C4 C5 C8 176.1(4) . . . .
C4 C5 C6 C7 1.6(6) . . . .
C8 C5 C6 C7 -176.7(3) . . . .
C5 C6 C7 C2 1.1(6) . . . .
C3 C2 C7 C6 -3.2(6) . . . .
C1 C2 C7 C6 -179.7(4) . . . .
C4 C5 C8 N2 -162.5(4) . . . .
C6 C5 C8 N2 15.8(6) . . . .
C4 C5 C8 N1 15.2(6) . . . .
C6 C5 C8 N1 -166.5(4) . . . .
N3 C9 C10 C11 168.8(4) . . . .
N1 C9 C10 C11 -11.9(6) . . . .
N3 C9 C10 C15 -12.1(6) . . . .
N1 C9 C10 C15 167.2(4) . . . .
C15 C10 C11 C12 -1.0(6) . . . .
C9 C10 C11 C12 178.1(4) . . . .
C10 C11 C12 C13 -0.5(7) . . . .
C11 C12 C13 C14 1.3(6) . . . .
C11 C12 C13 C16 -177.3(4) . . . .
C12 C13 C14 C15 -0.6(6) . . . .
C16 C13 C14 C15 177.9(4) . . . .
C11 C10 C15 C14 1.6(6) . . . .
C9 C10 C15 C14 -177.4(4) . . . .
C13 C14 C15 C10 -0.8(6) . . . .
C14 C13 C16 O4 167.9(4) . . . .
C12 C13 C16 O4 -13.6(6) . . . .
C14 C13 C16 O3 -11.6(6) . . . .
C12 C13 C16 O3 166.9(4) . . . .
N4 C18 C19 N5 -0.6(6) . . . .
N5 C20 C21 C22 -70.6(6) . . . .
C20 C21 C22 N6 -170.0(4) . . . .
N6 C24 C25 N7 0.9(6) . . . .
N2 C8 N1 C9 -0.8(4) . . . .
C5 C8 N1 C9 -178.8(4) . . . .
N3 C9 N1 C8 0.7(5) . . . .
C10 C9 N1 C8 -178.6(4) . . . .
N1 C8 N2 N3 0.6(5) . . . .
C5 C8 N2 N3 178.6(3) . . . .
N1 C9 N3 N2 -0.3(5) . . . .
C10 C9 N3 N2 179.0(3) . . . .
C8 N2 N3 C9 -0.2(4) . . . .
N5 C17 N4 C18 -0.9(5) . . . .
N5 C17 N4 Ni2 178.8(3) . . . .
C19 C18 N4 C17 0.9(6) . . . .
C19 C18 N4 Ni2 -178.7(3) . . . .
N4 C17 N5 C19 0.6(5) . . . .
N4 C17 N5 C20 -176.2(4) . . . .
C18 C19 N5 C17 0.1(6) . . . .
C18 C19 N5 C20 176.7(4) . . . .
C21 C20 N5 C17 -75.0(6) . . . .
C21 C20 N5 C19 108.9(6) . . . .
N7 C23 N6 C24 0.5(5) . . . .
N7 C23 N6 C22 -173.0(4) . . . .
C25 C24 N6 C23 -0.8(5) . . . .
C25 C24 N6 C22 172.7(5) . . . .
C21 C22 N6 C23 -128.6(5) . . . .
C21 C22 N6 C24 59.1(7) . . . .
N6 C23 N7 C25 0.0(5) . . . .
N6 C23 N7 Ni2 172.9(3) . . . 1_554
C24 C25 N7 C23 -0.6(6) . . . .
C24 C25 N7 Ni2 -173.6(3) . . . 1_554
O5 C28 N8 C26 0.4(8) . . . .
O5 C28 N8 C27 -178.6(5) . . . .
O2 C1 O1 Ni2 7.0(6) . . . .
C2 C1 O1 Ni2 -171.8(2) . . . .
