#------------------------------------------------------------------------------
#$Date: 2022-10-01 01:30:28 +0300 (Sat, 01 Oct 2022) $
#$Revision: 278282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245592.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_7245592
loop_
_publ_author_name
'Çiftçi, Esengül'
'Alp Arıcı, Tuğba'
'Arıcı, Mürsel'
'Erer, Hakan'
'Yeşilel, Okan Zafer'
_publ_section_title
;
 Synthesis, characterization and dye adsorption property of a 2D
 nickel(ii)-coordination polymer constructed from tetracarboxylic acid and
 1,3-bis(imidazol-1-yl-methyl)benzene
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00897A
_journal_year                    2022
_chemical_formula_moiety         'C24 H20 N4 Ni O5, H2 O'
_chemical_formula_sum            'C24 H22 N4 Ni O6'
_chemical_formula_weight         521.16
_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
_audit_creation_date             2022-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-08-25 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.774(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1803(4)
_cell_length_b                   16.3866(9)
_cell_length_c                   17.4409(9)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      3.29
_cell_volume                     2280.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46011
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         3.294
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0369
_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)+(0.0437P)²+1.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4597
_reflns_number_total             5684
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00897a2.cif
_cod_data_source_block           ec2575
_cod_database_code               7245592
_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'
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 0.3075(2) 0.34438(12) 0.13431(11) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.3718(2) 0.34971(12) 0.05967(10) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.2826(2) 0.31376(12) -0.00884(11) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.1845 0.2852 -0.0086 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3398(2) 0.32051(12) -0.07807(10) 0.0248(4) Uani 1 1 d . . . . .
C5 C 0.2465(2) 0.28085(11) -0.15177(11) 0.0261(4) Uani 1 1 d . . . . .
C6 C 0.4872(2) 0.36170(12) -0.07838(11) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.5243 0.3668 -0.1248 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5213(2) 0.39030(12) 0.05959(11) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.5821 0.4139 0.1056 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5796(2) 0.39545(13) -0.00944(11) 0.0287(4) Uani 1 1 d . . . . .
C9 C 0.8307(3) 0.46246(16) 0.05381(12) 0.0390(5) Uani 1 1 d . . . . .
H9A H 0.8603 0.4189 0.0920 0.047 Uiso 1 1 calc R U . . .
H9B H 0.7722 0.5044 0.0764 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9857(3) 0.49730(15) 0.03474(12) 0.0377(5) Uani 1 1 d . . . . .
H10 H 1.0681 0.5166 0.0764 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0681(3) 0.48158(13) 0.24210(12) 0.0350(5) Uani 1 1 d . . . . .
H11 H 0.1740 0.4942 0.2342 0.042 Uiso 1 1 calc R U . . .
C12 C -0.0442(3) 0.53624(13) 0.25677(13) 0.0378(5) Uani 1 1 d . . . . .
H12 H -0.0307 0.5925 0.2610 0.045 Uiso 1 1 calc R U . . .
C13 C -0.1482(3) 0.41344(12) 0.25423(12) 0.0332(4) Uani 1 1 d . . . . .
H13 H -0.2216 0.3707 0.2567 0.040 Uiso 1 1 calc R U . . .
C14 C -0.3302(3) 0.52291(14) 0.29004(13) 0.0372(5) Uani 1 1 d . . . . .
H14A H -0.4292 0.4935 0.2631 0.045 Uiso 1 1 calc R U . . .
H14B H -0.3462 0.5803 0.2769 0.045 Uiso 1 1 calc R U . . .
C15 C -0.3064(3) 0.51179(13) 0.37791(12) 0.0335(4) Uani 1 1 d . . . . .
C16 C -0.2251(3) 0.57038(14) 0.42977(14) 0.0423(5) Uani 1 1 d . . . . .
H16 H -0.1907 0.6190 0.4108 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1951(3) 0.55646(16) 0.51019(15) 0.0496(6) Uani 1 1 d . . . . .
H17 H -0.1406 0.5958 0.5451 0.059 Uiso 1 1 calc R U . . .
C18 C -0.2460(3) 0.48413(16) 0.53858(14) 0.0446(6) Uani 1 1 d . . . . .
H18 H -0.2253 0.4751 0.5925 0.054 Uiso 1 1 calc R U . . .
C19 C -0.3575(3) 0.43967(13) 0.40733(13) 0.0347(4) Uani 1 1 d . . . . .
H19 H -0.4130 0.4004 0.3726 0.042 Uiso 1 1 calc R U . . .
C20 C -0.3275(3) 0.42509(14) 0.48736(13) 0.0354(5) Uani 1 1 d . . . . .
C21 C -0.3896(3) 0.34530(16) 0.51420(14) 0.0436(5) Uani 1 1 d . . . . .
H21A H -0.5075 0.3509 0.5144 0.052 Uiso 1 1 calc R U . . .
H21B H -0.3796 0.3032 0.4764 0.052 Uiso 1 1 calc R U . . .
C22 C -0.3522(3) 0.32417(16) 0.66148(15) 0.0464(6) Uani 1 1 d . . . . .
H22 H -0.4535 0.3455 0.6682 0.056 Uiso 1 1 calc R U . . .
C23 C -0.2287(3) 0.29249(14) 0.71784(14) 0.0388(5) Uani 1 1 d . . . . .
H23 H -0.2304 0.2886 0.7709 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1475(3) 0.28380(12) 0.60916(12) 0.0310(4) Uani 1 1 d . . . . .
H24 H -0.0839 0.2729 0.5722 0.037 Uiso 1 1 calc R U . . .
N1 N 0.0025(2) 0.40441(10) 0.24052(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N -0.1823(2) 0.49215(10) 0.26419(10) 0.0322(4) Uani 1 1 d . . . . .
N3 N -0.2994(2) 0.31883(12) 0.59247(11) 0.0369(4) Uani 1 1 d . . . . .
N4 N -0.0999(2) 0.26683(10) 0.68491(10) 0.0288(3) Uani 1 1 d . . . . .
Ni1 Ni 0.11277(3) 0.29615(2) 0.23171(2) 0.02414(8) Uani 1 1 d . . . . .
O1 O 0.17414(18) 0.30319(9) 0.12893(8) 0.0351(3) Uani 1 1 d . . . . .
O2 O 0.3818(2) 0.37860(11) 0.19512(9) 0.0453(4) Uani 1 1 d . . . . .
O3 O 0.12502(19) 0.23396(10) -0.14978(8) 0.0391(4) Uani 1 1 d . . . . .
O4 O 0.29008(19) 0.29256(9) -0.21573(8) 0.0325(3) Uani 1 1 d . . . . .
O5 O 0.72568(18) 0.43184(11) -0.01563(8) 0.0411(4) Uani 1 1 d . . . . .
O6 O -0.1491(3) 0.2678(2) -0.07825(18) 0.1005(9) Uani 1 1 d G . . . .
H6A H -0.1213 0.3005 -0.0397 0.151 Uiso 1 1 d G U . . .
H6B H -0.0688 0.2635 -0.1017 0.151 Uiso 1 1 d G 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'
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
_geom_angle_publ_flag
O1 C1 C2 115.12(16) . . ?
O2 C1 C2 121.01(18) . . ?
O2 C1 O1 123.86(18) . . ?
C3 C2 C1 120.06(16) . . ?
C3 C2 C7 119.84(17) . . ?
C7 C2 C1 120.11(16) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.98(17) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.46(17) . . ?
C6 C4 C3 120.16(17) . . ?
C6 C4 C5 119.34(16) . . ?
C4 C5 Ni1 174.08(14) . 4_565 ?
O3 C5 C4 119.82(17) . . ?
O3 C5 Ni1 59.79(10) . 4_565 ?
O4 C5 C4 120.43(17) . . ?
O4 C5 Ni1 60.17(10) . 4_565 ?
O4 C5 O3 119.74(17) . . ?
C4 C6 H6 120.0 . . ?
C4 C6 C8 120.02(16) . . ?
C8 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C8 C7 C2 119.91(17) . . ?
C8 C7 H7 120.0 . . ?
C6 C8 C7 120.04(17) . . ?
O5 C8 C6 115.21(16) . . ?
O5 C8 C7 124.75(17) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
O5 C9 C10 109.28(17) . . ?
C9 C10 H10 117.4 . . ?
C10 C10 C9 125.2(2) 3_765 . ?
C10 C10 H10 117.4 3_765 . ?
C12 C11 H11 125.2 . . ?
C12 C11 N1 109.65(19) . . ?
N1 C11 H11 125.2 . . ?
C11 C12 H12 126.9 . . ?
C11 C12 N2 106.17(19) . . ?
N2 C12 H12 126.9 . . ?
N1 C13 H13 124.4 . . ?
N1 C13 N2 111.26(19) . . ?
N2 C13 H13 124.4 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
N2 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
N2 C14 C15 109.83(17) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C19 119.3(2) . . ?
C19 C15 C14 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C20 120.5(2) . . ?
C20 C18 H18 119.7 . . ?
C15 C19 H19 119.4 . . ?
C20 C19 C15 121.3(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C20 C21 123.4(2) . . ?
C19 C20 C18 118.9(2) . . ?
C19 C20 C21 117.7(2) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N3 C21 C20 114.16(19) . . ?
N3 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C23 C22 H22 126.7 . . ?
C23 C22 N3 106.57(19) . . ?
N3 C22 H22 126.7 . . ?
C22 C23 H23 125.3 . . ?
C22 C23 N4 109.5(2) . . ?
N4 C23 H23 125.3 . . ?
N3 C24 H24 124.4 . . ?
N4 C24 H24 124.4 . . ?
N4 C24 N3 111.17(18) . . ?
C11 N1 Ni1 129.37(15) . . ?
C13 N1 C11 105.74(17) . . ?
C13 N1 Ni1 124.57(14) . . ?
C12 N2 C14 126.83(18) . . ?
C13 N2 C12 107.18(18) . . ?
C13 N2 C14 125.40(18) . . ?
C22 N3 C21 127.47(19) . . ?
C24 N3 C21 125.44(19) . . ?
C24 N3 C22 107.09(18) . . ?
C23 N4 Ni1 130.96(15) . 4_566 ?
C24 N4 C23 105.68(17) . . ?
C24 N4 Ni1 123.04(14) . 4_566 ?
N1 Ni1 C5 121.29(6) . 4_566 ?
N1 Ni1 N4 96.89(7) . 4_565 ?
N1 Ni1 O3 93.24(6) . 4_566 ?
N1 Ni1 O4 148.17(6) . 4_566 ?
N4 Ni1 C5 105.00(7) 4_565 4_566 ?
N4 Ni1 O3 97.24(7) 4_565 4_566 ?
N4 Ni1 O4 105.63(7) 4_565 4_566 ?
O1 Ni1 C5 129.19(6) . 4_566 ?
O1 Ni1 N1 103.11(7) . . ?
O1 Ni1 N4 91.84(6) . 4_565 ?
O1 Ni1 O3 160.22(6) . 4_566 ?
O1 Ni1 O4 98.43(6) . 4_566 ?
O3 Ni1 C5 31.21(6) 4_566 4_566 ?
O3 Ni1 O4 62.23(5) 4_566 4_566 ?
O4 Ni1 C5 31.09(6) 4_566 4_566 ?
C1 O1 Ni1 110.61(12) . . ?
C5 O3 Ni1 88.99(11) . 4_565 ?
C5 O4 Ni1 88.73(11) . 4_565 ?
C8 O5 C9 117.75(15) . . ?
H6A O6 H6B 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
C1 C2 1.511(2) . ?
C1 O1 1.269(2) . ?
C1 O2 1.234(2) . ?
C2 C3 1.386(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C4 C5 1.491(3) . ?
C4 C6 1.383(3) . ?
C5 Ni1 2.4362(19) 4_565 ?
C5 O3 1.263(2) . ?
C5 O4 1.258(2) . ?
C6 H6 0.9300 . ?
C6 C8 1.386(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(3) . ?
C8 O5 1.361(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(3) . ?
C9 O5 1.413(2) . ?
C10 C10 1.287(4) 3_765 ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.347(3) . ?
C11 N1 1.372(3) . ?
C12 H12 0.9300 . ?
C12 N2 1.371(3) . ?
C13 H13 0.9300 . ?
C13 N1 1.315(3) . ?
C13 N2 1.339(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.513(3) . ?
C14 N2 1.470(3) . ?
C15 C16 1.384(3) . ?
C15 C19 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C20 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 C21 1.514(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 N3 1.466(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.348(3) . ?
C22 N3 1.368(3) . ?
C23 H23 0.9300 . ?
C23 N4 1.372(3) . ?
C24 H24 0.9300 . ?
C24 N3 1.341(3) . ?
C24 N4 1.322(3) . ?
N1 Ni1 2.0117(17) . ?
N4 Ni1 2.0323(17) 4_566 ?
Ni1 C5 2.4363(19) 4_566 ?
Ni1 N4 2.0322(17) 4_565 ?
Ni1 O1 1.9690(14) . ?
Ni1 O3 2.1058(14) 4_566 ?
Ni1 O4 2.1140(14) 4_566 ?
O3 Ni1 2.1057(14) 4_565 ?
O4 Ni1 2.1141(14) 4_565 ?
O6 H6A 0.8498 . ?
O6 H6B 0.8502 . ?
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
O6 H6B O3 0.85 2.01 2.851(3) 170.3 .
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
_geom_torsion_publ_flag
C1 C2 C3 C4 178.36(18) . . . . ?
C1 C2 C7 C8 -179.63(19) . . . . ?
C2 C1 O1 Ni1 176.67(13) . . . . ?
C2 C3 C4 C5 178.89(18) . . . . ?
C2 C3 C4 C6 1.2(3) . . . . ?
C2 C7 C8 C6 1.4(3) . . . . ?
C2 C7 C8 O5 -178.3(2) . . . . ?
C3 C2 C7 C8 0.7(3) . . . . ?
C3 C4 C5 O3 -7.3(3) . . . . ?
C3 C4 C5 O4 174.03(18) . . . . ?
C3 C4 C6 C8 0.9(3) . . . . ?
C4 C5 O3 Ni1 -173.18(16) . . . 4_565 ?
C4 C5 O4 Ni1 173.19(16) . . . 4_565 ?
C4 C6 C8 C7 -2.2(3) . . . . ?
C4 C6 C8 O5 177.54(18) . . . . ?
C5 C4 C6 C8 -176.84(18) . . . . ?
C6 C4 C5 O3 170.39(19) . . . . ?
C6 C4 C5 O4 -8.3(3) . . . . ?
C6 C8 O5 C9 -175.8(2) . . . . ?
C7 C2 C3 C4 -2.0(3) . . . . ?
C7 C8 O5 C9 3.9(3) . . . . ?
C10 C9 O5 C8 178.2(2) . . . . ?
C11 C12 N2 C13 0.3(2) . . . . ?
C11 C12 N2 C14 171.78(19) . . . . ?
C12 C11 N1 C13 0.0(2) . . . . ?
C12 C11 N1 Ni1 -173.67(15) . . . . ?
C14 C15 C16 C17 -175.8(2) . . . . ?
C14 C15 C19 C20 175.55(19) . . . . ?
C15 C14 N2 C12 -92.4(3) . . . . ?
C15 C14 N2 C13 77.6(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C15 C19 C20 C18 0.5(3) . . . . ?
C15 C19 C20 C21 179.23(19) . . . . ?
C16 C15 C19 C20 -0.5(3) . . . . ?
C16 C17 C18 C20 -0.1(4) . . . . ?
C17 C18 C20 C19 -0.1(3) . . . . ?
C17 C18 C20 C21 -178.8(2) . . . . ?
C18 C20 C21 N3 -24.9(3) . . . . ?
C19 C15 C16 C17 0.2(3) . . . . ?
C19 C20 C21 N3 156.5(2) . . . . ?
C20 C21 N3 C22 102.8(3) . . . . ?
C20 C21 N3 C24 -77.7(3) . . . . ?
C22 C23 N4 C24 0.3(3) . . . . ?
C22 C23 N4 Ni1 -173.09(17) . . . 4_566 ?
C23 C22 N3 C21 -179.9(2) . . . . ?
C23 C22 N3 C24 0.5(3) . . . . ?
N1 C11 C12 N2 -0.2(2) . . . . ?
N1 C13 N2 C12 -0.3(2) . . . . ?
N1 C13 N2 C14 -171.96(18) . . . . ?
N2 C13 N1 C11 0.2(2) . . . . ?
N2 C13 N1 Ni1 174.26(13) . . . . ?
N2 C14 C15 C16 86.8(2) . . . . ?
N2 C14 C15 C19 -89.2(2) . . . . ?
N3 C22 C23 N4 -0.5(3) . . . . ?
N3 C24 N4 C23 0.0(2) . . . . ?
N3 C24 N4 Ni1 174.06(14) . . . 4_566 ?
N4 C24 N3 C21 -179.9(2) . . . . ?
N4 C24 N3 C22 -0.3(3) . . . . ?
O1 C1 C2 C3 2.5(3) . . . . ?
O1 C1 C2 C7 -177.17(19) . . . . ?
O2 C1 C2 C3 -177.2(2) . . . . ?
O2 C1 C2 C7 3.1(3) . . . . ?
O2 C1 O1 Ni1 -3.6(3) . . . . ?
O3 C5 O4 Ni1 -5.45(19) . . . 4_565 ?
O4 C5 O3 Ni1 5.5(2) . . . 4_565 ?
O5 C9 C10 C10 3.7(4) . . . 3_765 ?
