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#$Date: 2025-04-05 06:51:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299039 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063666.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_7063666
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Das, Mainak'
'Brandão, Paula'
'Ortega-Castro, Joaquín'
'Frontera, Antonio'
'Ray, Partha Pratim'
'Panja, Anangamohan'
_publ_section_title
;
 Impact of isomeric ligands on molecular stacking and semiconducting
 behavior in square planar Ni(ii) complexes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4557
_journal_page_last               4570
_journal_paper_doi               10.1039/D5NJ00020C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C24 H28 N2 Ni O4, H2 O'
_chemical_formula_sum            'C24 H30 N2 Ni O5'
_chemical_formula_weight         485.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-13 deposited with the CCDC.	2025-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.284(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9644(12)
_cell_length_b                   7.8387(4)
_cell_length_c                   19.9931(14)
_cell_measurement_reflns_used    560
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.98
_cell_volume                     2182.4(3)
_computing_cell_refinement       Bruker
_computing_data_collection       Bruker
_computing_data_reduction        Bruker
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54758
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.548
_diffrn_reflns_theta_min         2.792
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0320
_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)+(0.0298P)²+1.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5798
_reflns_number_total             6664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00020c2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7063666--7063667.cif.'
_cod_database_code               7063666
_shelx_shelxl_version_number     2016/6
_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_max   0.982
_shelx_estimated_absorpt_t_min   0.866
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 C10(H10), C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
2.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C16(H16), C20(H20), C9(H9), C3(H3), C5(H5)
2.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.49668(2) 0.29517(2) 0.52768(2) 0.01514(5) Uani 1 1 d . . . . .
O3 O 0.60817(7) 0.22121(12) 0.49068(5) 0.01872(19) Uani 1 1 d . . . . .
O1 O 0.57821(7) 0.36904(13) 0.59993(5) 0.01924(19) Uani 1 1 d . . . . .
O2 O 0.71649(7) 0.44120(14) 0.69129(5) 0.0241(2) Uani 1 1 d . . . . .
O4 O 0.77982(7) 0.18061(14) 0.45010(5) 0.0246(2) Uani 1 1 d . . . . .
O5 O 0.77591(9) 0.21507(18) 0.59354(6) 0.0378(3) Uani 1 1 d G . . . .
H5A H 0.737041 0.274447 0.616403 0.057 Uiso 1 1 d G U . . .
H5B H 0.747902 0.211146 0.553224 0.057 Uiso 1 1 d G U . . .
N2 N 0.41442(8) 0.19975(15) 0.46010(6) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.38653(8) 0.38484(15) 0.56089(6) 0.0187(2) Uani 1 1 d . . . . .
C18 C 0.61323(9) 0.14403(17) 0.43289(6) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.55311(10) 0.44575(17) 0.65418(7) 0.0178(2) Uani 1 1 d . . . . .
C17 C 0.53447(10) 0.07985(17) 0.39276(7) 0.0187(2) Uani 1 1 d . . . . .
C22 C 0.54746(11) -0.01022(19) 0.33276(7) 0.0224(3) Uani 1 1 d . . . . .
H22 H 0.492921 -0.054845 0.307362 0.027 Uiso 1 1 calc R U . . .
C2 C 0.62553(10) 0.48871(18) 0.70573(7) 0.0199(3) Uani 1 1 d . . . . .
C16 C 0.43838(10) 0.10717(19) 0.41083(7) 0.0211(3) Uani 1 1 d . . . . .
H16 H 0.388123 0.052457 0.384281 0.025 Uiso 1 1 calc R U . . .
C6 C 0.45833(10) 0.49223(18) 0.66648(7) 0.0199(3) Uani 1 1 d . . . . .
C19 C 0.70594(10) 0.11754(17) 0.40839(7) 0.0188(2) Uani 1 1 d . . . . .
C10 C 0.30272(10) 0.38018(19) 0.51070(7) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.309635 0.475711 0.478264 0.026 Uiso 1 1 calc R U . . .
C20 C 0.71681(10) 0.03241(18) 0.34928(7) 0.0218(3) Uani 1 1 d . . . . .
H20 H 0.779301 0.018374 0.334297 0.026 Uiso 1 1 calc R U . . .
C15 C 0.31141(10) 0.21337(18) 0.47328(7) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.295747 0.118029 0.503853 0.025 Uiso 1 1 calc R U . . .
C21 C 0.63689(11) -0.03456(19) 0.31042(7) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.38040(10) 0.46110(18) 0.61735(7) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.318681 0.500243 0.627339 0.026 Uiso 1 1 calc R U . . .
C3 C 0.60423(11) 0.57203(19) 0.76343(7) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.654461 0.597391 0.796632 0.027 Uiso 1 1 calc R U . . .
C11 C 0.20354(10) 0.3933(2) 0.53739(8) 0.0260(3) Uani 1 1 d . . . . .
H11A H 0.197973 0.501770 0.562186 0.031 Uiso 1 1 calc R U . . .
H11B H 0.193770 0.297830 0.568558 0.031 Uiso 1 1 calc R U . . .
C4 C 0.50933(11) 0.62046(19) 0.77420(7) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.79488(11) 0.4974(2) 0.73540(8) 0.0278(3) Uani 1 1 d . . . . .
H7A H 0.855446 0.466978 0.716639 0.042 Uiso 1 1 calc R U . . .
H7B H 0.791676 0.442464 0.779205 0.042 Uiso 1 1 calc R U . . .
H7C H 0.791480 0.621496 0.740724 0.042 Uiso 1 1 calc R U . . .
C5 C 0.43847(11) 0.57997(19) 0.72574(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.374116 0.611685 0.732093 0.029 Uiso 1 1 calc R U . . .
C12 C 0.12738(11) 0.3866(2) 0.47806(10) 0.0357(4) Uani 1 1 d . . . . .
H12A H 0.062754 0.386936 0.495315 0.043 Uiso 1 1 calc R U . . .
H12B H 0.132989 0.490054 0.450189 0.043 Uiso 1 1 calc R U . . .
C14 C 0.23941(10) 0.2093(2) 0.41209(8) 0.0254(3) Uani 1 1 d . . . . .
H14A H 0.244893 0.099842 0.387983 0.030 Uiso 1 1 calc R U . . .
H14B H 0.253316 0.303093 0.381095 0.030 Uiso 1 1 calc R U . . .
C23 C 0.87543(11) 0.1532(2) 0.43246(9) 0.0303(3) Uani 1 1 d . . . . .
H23A H 0.884658 0.210355 0.389826 0.045 Uiso 1 1 calc R U . . .
H23B H 0.886799 0.030547 0.427819 0.045 Uiso 1 1 calc R U . . .
H23C H 0.920712 0.199817 0.467598 0.045 Uiso 1 1 calc R U . . .
C8 C 0.48907(13) 0.7205(2) 0.83607(9) 0.0337(4) Uani 1 1 d . . . . .
H8A H 0.524713 0.670301 0.875341 0.051 Uiso 1 1 calc R U . . .
H8B H 0.420124 0.716834 0.842181 0.051 Uiso 1 1 calc R U . . .
H8C H 0.509227 0.839170 0.830862 0.051 Uiso 1 1 calc R U . . .
C24 C 0.65089(13) -0.1297(3) 0.24628(8) 0.0352(4) Uani 1 1 d . . . . .
H24A H 0.590131 -0.182689 0.229693 0.053 Uiso 1 1 calc R U . . .
H24B H 0.699778 -0.218266 0.254908 0.053 Uiso 1 1 calc R U . . .
H24C H 0.671844 -0.049895 0.212575 0.053 Uiso 1 1 calc R U . . .
C13 C 0.13764(11) 0.2291(2) 0.43458(9) 0.0325(3) Uani 1 1 d . . . . .
H13A H 0.091734 0.237106 0.394507 0.039 Uiso 1 1 calc R U . . .
H13B H 0.121022 0.126547 0.460172 0.039 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'
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 Ni1 O3 85.66(4) . . ?
O1 Ni1 N2 174.04(5) . . ?
N2 Ni1 O3 94.32(5) . . ?
N1 Ni1 O3 175.50(5) . . ?
N1 Ni1 O1 94.57(5) . . ?
N1 Ni1 N2 85.93(5) . . ?
C18 O3 Ni1 126.49(9) . . ?
C1 O1 Ni1 126.75(9) . . ?
C2 O2 C7 117.77(11) . . ?
C19 O4 C23 118.22(12) . . ?
H5A O5 H5B 104.5 . . ?
C16 N2 Ni1 126.84(10) . . ?
C16 N2 C15 119.11(12) . . ?
C15 N2 Ni1 113.28(9) . . ?
C10 N1 Ni1 112.40(9) . . ?
C9 N1 Ni1 126.92(10) . . ?
C9 N1 C10 120.27(12) . . ?
O3 C18 C17 125.24(12) . . ?
O3 C18 C19 118.54(12) . . ?
C17 C18 C19 116.20(12) . . ?
O1 C1 C2 119.09(12) . . ?
O1 C1 C6 125.08(12) . . ?
C6 C1 C2 115.83(12) . . ?
C18 C17 C22 121.20(12) . . ?
C18 C17 C16 120.71(12) . . ?
C22 C17 C16 118.07(12) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.55(13) . . ?
C21 C22 H22 119.2 . . ?
O2 C2 C1 113.57(12) . . ?
O2 C2 C3 124.40(13) . . ?
C3 C2 C1 122.02(13) . . ?
N2 C16 C17 125.41(13) . . ?
N2 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
C1 C6 C9 120.73(12) . . ?
C1 C6 C5 121.07(13) . . ?
C5 C6 C9 118.09(13) . . ?
O4 C19 C18 113.47(12) . . ?
O4 C19 C20 124.88(12) . . ?
C20 C19 C18 121.63(13) . . ?
N1 C10 H10 108.1 . . ?
N1 C10 C15 105.47(11) . . ?
N1 C10 C11 116.93(12) . . ?
C15 C10 H10 108.1 . . ?
C15 C10 C11 109.84(12) . . ?
C11 C10 H10 108.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.31(13) . . ?
C21 C20 H20 119.3 . . ?
N2 C15 C10 105.30(11) . . ?
N2 C15 H15 108.3 . . ?
N2 C15 C14 116.45(12) . . ?
C10 C15 H15 108.3 . . ?
C10 C15 C14 109.98(12) . . ?
C14 C15 H15 108.3 . . ?
C22 C21 C20 118.08(13) . . ?
C22 C21 C24 121.65(14) . . ?
C20 C21 C24 120.27(14) . . ?
N1 C9 C6 125.77(13) . . ?
N1 C9 H9 117.1 . . ?
C6 C9 H9 117.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.31(13) . . ?
C4 C3 H3 119.3 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 108.82(13) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C3 C4 C8 120.05(14) . . ?
C5 C4 C3 117.85(13) . . ?
C5 C4 C8 122.04(14) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.90(14) . . ?
C4 C5 H5 119.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.32(14) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C15 C14 C13 109.47(13) . . ?
H14A C14 H14B 108.2 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 C14 112.28(14) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
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 O3 1.8651(10) . ?
Ni1 O1 1.8634(10) . ?
Ni1 N2 1.8636(12) . ?
Ni1 N1 1.8584(11) . ?
O3 C18 1.3109(16) . ?
O1 C1 1.3108(16) . ?
O2 C2 1.3748(17) . ?
O2 C7 1.4233(17) . ?
O4 C19 1.3695(17) . ?
O4 C23 1.4224(17) . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8699 . ?
N2 C16 1.2876(18) . ?
N2 C15 1.4855(17) . ?
N1 C10 1.4841(18) . ?
N1 C9 1.2857(18) . ?
C18 C17 1.4053(19) . ?
C18 C19 1.4332(18) . ?
C1 C2 1.4292(19) . ?
C1 C6 1.4118(19) . ?
C17 C22 1.4153(19) . ?
C17 C16 1.4316(19) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(2) . ?
C2 C3 1.3773(19) . ?
C16 H16 0.9500 . ?
C6 C9 1.4315(19) . ?
C6 C5 1.4153(19) . ?
C19 C20 1.3753(19) . ?
C10 H10 1.0000 . ?
C10 C15 1.516(2) . ?
C10 C11 1.5244(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(2) . ?
C15 H15 1.0000 . ?
C15 C14 1.525(2) . ?
C21 C24 1.509(2) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.410(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) . ?
C4 C5 1.369(2) . ?
C4 C8 1.509(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.530(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
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
Ni1 O3 C18 C17 -10.20(19) . . . . ?
Ni1 O3 C18 C19 171.51(9) . . . . ?
Ni1 O1 C1 C2 178.01(9) . . . . ?
Ni1 O1 C1 C6 -2.5(2) . . . . ?
Ni1 N2 C16 C17 -9.7(2) . . . . ?
Ni1 N2 C15 C10 33.30(13) . . . . ?
Ni1 N2 C15 C14 155.42(10) . . . . ?
Ni1 N1 C10 C15 37.89(13) . . . . ?
Ni1 N1 C10 C11 160.27(10) . . . . ?
Ni1 N1 C9 C6 -0.1(2) . . . . ?
O3 Ni1 O1 C1 179.66(11) . . . . ?
O3 Ni1 N2 C16 4.22(13) . . . . ?
O3 Ni1 N2 C15 173.97(9) . . . . ?
O3 C18 C17 C22 -176.43(13) . . . . ?
O3 C18 C17 C16 4.9(2) . . . . ?
O3 C18 C19 O4 -0.64(18) . . . . ?
O3 C18 C19 C20 177.77(13) . . . . ?
O1 Ni1 O3 C18 179.43(11) . . . . ?
O1 Ni1 N1 C10 169.69(9) . . . . ?
O1 Ni1 N1 C9 -2.94(13) . . . . ?
O1 C1 C2 O2 -0.28(18) . . . . ?
O1 C1 C2 C3 178.83(13) . . . . ?
O1 C1 C6 C9 -1.8(2) . . . . ?
O1 C1 C6 C5 -177.89(13) . . . . ?
O2 C2 C3 C4 178.50(13) . . . . ?
O4 C19 C20 C21 177.48(13) . . . . ?
N2 Ni1 O3 C18 5.40(11) . . . . ?
N2 Ni1 N1 C10 -16.26(9) . . . . ?
N2 Ni1 N1 C9 171.11(13) . . . . ?
N2 C15 C14 C13 -178.59(13) . . . . ?
N1 Ni1 O1 C1 4.18(12) . . . . ?
N1 Ni1 N2 C16 179.71(13) . . . . ?
N1 Ni1 N2 C15 -10.54(9) . . . . ?
N1 C10 C15 N2 -43.54(14) . . . . ?
N1 C10 C15 C14 -169.76(11) . . . . ?
N1 C10 C11 C12 179.84(13) . . . . ?
C18 C17 C22 C21 -1.8(2) . . . . ?
C18 C17 C16 N2 5.6(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C6 C9 N1 3.1(2) . . . . ?
C1 C6 C5 C4 -1.4(2) . . . . ?
C17 C18 C19 O4 -179.09(12) . . . . ?
C17 C18 C19 C20 -0.68(19) . . . . ?
C17 C22 C21 C20 0.3(2) . . . . ?
C17 C22 C21 C24 -179.66(15) . . . . ?
C22 C17 C16 N2 -173.12(14) . . . . ?
C2 C1 C6 C9 177.76(13) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C8 -176.49(14) . . . . ?
C16 N2 C15 C10 -156.08(13) . . . . ?
C16 N2 C15 C14 -33.96(19) . . . . ?
C16 C17 C22 C21 176.90(14) . . . . ?
C6 C1 C2 O2 -179.84(12) . . . . ?
C6 C1 C2 C3 -0.7(2) . . . . ?
C19 C18 C17 C22 1.90(19) . . . . ?
C19 C18 C17 C16 -176.74(12) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C19 C20 C21 C24 -179.10(15) . . . . ?
C10 N1 C9 C6 -172.18(13) . . . . ?
C10 C15 C14 C13 -58.96(16) . . . . ?
C10 C11 C12 C13 54.88(19) . . . . ?
C15 N2 C16 C17 -178.95(13) . . . . ?
C15 C10 C11 C12 -60.07(16) . . . . ?
C15 C14 C13 C12 53.68(19) . . . . ?
C9 N1 C10 C15 -148.92(13) . . . . ?
C9 N1 C10 C11 -26.54(19) . . . . ?
C9 C6 C5 C4 -177.60(14) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C11 C10 C15 N2 -170.37(11) . . . . ?
C11 C10 C15 C14 63.41(15) . . . . ?
C11 C12 C13 C14 -52.7(2) . . . . ?
C7 O2 C2 C1 172.17(12) . . . . ?
C7 O2 C2 C3 -6.9(2) . . . . ?
C5 C6 C9 N1 179.37(14) . . . . ?
C23 O4 C19 C18 176.67(13) . . . . ?
C23 O4 C19 C20 -1.7(2) . . . . ?
C8 C4 C5 C6 177.37(15) . . . . ?
