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#$Date: 2021-07-09 12:53:01 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267436 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564099.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_1564099
loop_
_publ_author_name
'Vráblová, Anna'
'Tomás, Milagros'
'Titiš, Ján'
'Černák, Juraj'
'Falvello, Larry R.'
_publ_section_title
;
 On new solvatomorphs of the metalloligand [Ni(o-van-en)]
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119874
_journal_paper_doi               10.1016/j.ica.2020.119874
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C18 H18 N2 Ni O4, H2 O, C2 H6 O'
_chemical_formula_sum            'C20 H26 N2 Ni O6'
_chemical_formula_weight         449.14
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                76.702(2)
_cell_angle_beta                 79.967(2)
_cell_angle_gamma                70.233(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8460(2)
_cell_length_b                   11.4533(3)
_cell_length_c                   12.2907(3)
_cell_measurement_reflns_used    19128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6090
_cell_measurement_theta_min      3.4020
_cell_volume                     1005.90(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Diamond V3; Brandenburg & Putz, 2008'
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92; Altomare et al., 1994'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35818
_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         26.498
_diffrn_reflns_theta_min         3.411
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0279P)²+0.5926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3867
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cpd2-p1063L-final.cif
_cod_data_source_block           2
_cod_database_code               1564099
_shelx_shelxl_version_number     2018/1
_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   0.717
_shelx_estimated_absorpt_t_max   0.888
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
Ni1 Ni 0.30610(2) 0.52372(2) 0.44755(2) 0.01474(7) Uani 1 1 d . . . . .
O1 O 0.27988(15) 0.13550(9) 0.57473(9) 0.0217(2) Uani 1 1 d . . . . .
O2 O 0.26257(13) 0.37088(9) 0.50924(8) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.44208(14) 0.44273(9) 0.33126(8) 0.0180(2) Uani 1 1 d . . . . .
O4 O 0.60706(16) 0.29388(10) 0.18786(9) 0.0263(2) Uani 1 1 d . . . . .
N1 N 0.16107(16) 0.60568(11) 0.56085(10) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.36074(16) 0.67211(11) 0.38981(10) 0.0170(2) Uani 1 1 d . . . . .
C1 C 0.2824(2) 0.00725(14) 0.60420(15) 0.0296(4) Uani 1 1 d . . . . .
H1A H 0.361167 -0.039619 0.547087 0.044 Uiso 1 1 calc R U . . .
H1B H 0.158537 0.003351 0.608364 0.044 Uiso 1 1 calc R U . . .
H1C H 0.329328 -0.030264 0.677413 0.044 Uiso 1 1 calc R U . . .
C2 C 0.1734(2) 0.21552(14) 0.64550(12) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.0741(2) 0.18012(15) 0.74412(13) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.078121 0.094340 0.768343 0.028 Uiso 1 1 calc R U . . .
C4 C -0.0334(2) 0.27086(16) 0.80900(13) 0.0257(3) Uani 1 1 d . . . . .
H4 H -0.104292 0.246756 0.875958 0.031 Uiso 1 1 calc R U . . .
C5 C -0.0357(2) 0.39349(15) 0.77558(13) 0.0222(3) Uani 1 1 d . . . . .
H5 H -0.107318 0.454258 0.820060 0.027 Uiso 1 1 calc R U . . .
C6 C 0.06802(18) 0.43128(13) 0.67486(12) 0.0160(3) Uani 1 1 d . . . . .
C7 C 0.17048(19) 0.34337(13) 0.60615(12) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.0687(2) 0.55954(14) 0.64722(12) 0.0187(3) Uani 1 1 d . . . . .
H8 H -0.006(2) 0.6152(16) 0.6957(14) 0.020(4) Uiso 1 1 d . . . . .
C9 C 0.1392(2) 0.74173(13) 0.54254(13) 0.0217(3) Uani 1 1 d . . . . .
H9A H 0.129677 0.768107 0.615213 0.026 Uiso 1 1 calc R U . . .
H9B H 0.027393 0.791800 0.505905 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3051(2) 0.76249(13) 0.46791(13) 0.0208(3) Uani 1 1 d . . . . .
H10A H 0.275613 0.850220 0.425329 0.025 Uiso 1 1 calc R U . . .
H10B H 0.404941 0.747619 0.513821 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4532(2) 0.69990(14) 0.29517(12) 0.0186(3) Uani 1 1 d . . . . .
H11 H 0.467(2) 0.7806(16) 0.2796(14) 0.019(4) Uiso 1 1 d . . . . .
C12 C 0.5376(2) 0.61624(14) 0.21675(12) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.6402(2) 0.65844(15) 0.11810(13) 0.0243(3) Uani 1 1 d . . . . .
H13 H 0.645579 0.742340 0.103375 0.029 Uiso 1 1 calc R U . . .
C14 C 0.7319(2) 0.57991(16) 0.04365(14) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.800945 0.609006 -0.022063 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7233(2) 0.45604(16) 0.06509(13) 0.0270(3) Uani 1 1 d . . . . .
H15 H 0.786567 0.401429 0.013508 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6239(2) 0.41324(14) 0.16011(13) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.52901(19) 0.49155(13) 0.24112(12) 0.0172(3) Uani 1 1 d . . . . .
C18 C 0.6765(2) 0.21603(15) 0.10455(13) 0.0277(3) Uani 1 1 d . . . . .
H18A H 0.640532 0.139251 0.129272 0.042 Uiso 1 1 calc R U . . .
H18B H 0.809659 0.193158 0.093689 0.042 Uiso 1 1 calc R U . . .
H18C H 0.626975 0.262247 0.033489 0.042 Uiso 1 1 calc R U . . .
O5W O 0.31947(16) 0.22340(11) 0.33340(10) 0.0259(2) Uani 1 1 d D . . . .
H5W1 H 0.300(3) 0.235(2) 0.3992(9) 0.050(7) Uiso 1 1 d D . . . .
H5W2 H 0.385(3) 0.2659(18) 0.2987(15) 0.042(6) Uiso 1 1 d D . . . .
O6A O 0.3460(7) 0.0296(5) 0.2336(4) 0.0362(12) Uani 0.60(2) 1 d D U P A 1
O6B O 0.284(3) 0.0310(10) 0.2563(9) 0.084(4) Uani 0.40(2) 1 d D U P A 2
H6 H 0.323(4) 0.081(2) 0.277(2) 0.101 Uiso 1 1 d D U . . .
C19 C 0.2148(3) 0.0901(2) 0.1591(2) 0.0560(6) Uani 1 1 d D . . . .
H19A H 0.228302 0.173202 0.121237 0.067 Uiso 0.60(2) 1 calc R U P A 1
H19B H 0.091872 0.104595 0.200861 0.067 Uiso 0.60(2) 1 calc R U P A 1
H19C H 0.272855 0.156382 0.124841 0.067 Uiso 0.40(2) 1 calc R U P A 2
H19D H 0.083296 0.133288 0.176005 0.067 Uiso 0.40(2) 1 calc R U P A 2
C20 C 0.2353(3) 0.01155(19) 0.07350(16) 0.0377(4) Uani 1 1 d D . . . .
H20A H 0.142355 0.054924 0.021374 0.057 Uiso 0.60(2) 1 calc R U P A 1
H20B H 0.356587 -0.001738 0.031687 0.057 Uiso 0.60(2) 1 calc R U P A 1
H20C H 0.220425 -0.070210 0.111155 0.057 Uiso 0.60(2) 1 calc R U P A 1
H20D H 0.179775 0.065430 0.006378 0.057 Uiso 0.40(2) 1 calc R U P A 2
H20E H 0.364947 -0.029635 0.053236 0.057 Uiso 0.40(2) 1 calc R U P A 2
H20F H 0.174645 -0.052819 0.104602 0.057 Uiso 0.40(2) 1 calc R U P A 2
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
N2 Ni1 N1 86.03(5) . .
N2 Ni1 O3 94.55(5) . .
N1 Ni1 O3 177.47(5) . .
N2 Ni1 O2 176.96(5) . .
N1 Ni1 O2 94.38(5) . .
O3 Ni1 O2 85.17(4) . .
C2 O1 C1 117.18(12) . .
C7 O2 Ni1 126.89(9) . .
C17 O3 Ni1 126.80(9) . .
C16 O4 C18 117.06(12) . .
C8 N1 C9 117.69(12) . .
C8 N1 Ni1 127.40(10) . .
C9 N1 Ni1 114.68(9) . .
C11 N2 C10 117.85(12) . .
C11 N2 Ni1 127.61(10) . .
C10 N2 Ni1 114.26(9) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.99(13) . .
O1 C2 C7 113.37(12) . .
C3 C2 C7 121.63(13) . .
C2 C3 C4 120.11(14) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.91(14) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.69(14) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.43(13) . .
C7 C6 C8 121.27(13) . .
C5 C6 C8 118.27(13) . .
O2 C7 C6 124.68(13) . .
O2 C7 C2 118.19(12) . .
C6 C7 C2 117.13(13) . .
N1 C8 C6 124.95(13) . .
N1 C8 H8 117.6(10) . .
C6 C8 H8 117.5(10) . .
N1 C9 C10 107.24(11) . .
N1 C9 H9A 110.3 . .
C10 C9 H9A 110.3 . .
N1 C9 H9B 110.3 . .
C10 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
N2 C10 C9 107.17(11) . .
N2 C10 H10A 110.3 . .
C9 C10 H10A 110.3 . .
N2 C10 H10B 110.3 . .
C9 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
N2 C11 C12 124.94(13) . .
N2 C11 H11 115.7(10) . .
C12 C11 H11 119.4(10) . .
C17 C12 C13 120.65(14) . .
C17 C12 C11 120.66(13) . .
C13 C12 C11 118.55(14) . .
C14 C13 C12 120.88(14) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.57(14) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 120.53(15) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 O4 124.62(14) . .
C15 C16 C17 121.62(14) . .
O4 C16 C17 113.76(12) . .
O3 C17 C12 125.24(13) . .
O3 C17 C16 118.04(13) . .
C12 C17 C16 116.72(13) . .
O4 C18 H18A 109.5 . .
O4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
H5W1 O5W H5W2 106.8(17) . .
C19 O6A H6 102(2) . .
C19 O6B H6 107(2) . .
O6B C19 C20 117.3(6) . .
O6A C19 C20 110.0(3) . .
O6A C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
O6A C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
O6B C19 H19C 108.0 . .
C20 C19 H19C 108.0 . .
O6B C19 H19D 108.0 . .
C20 C19 H19D 108.0 . .
H19C C19 H19D 107.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C20 H20D 109.5 . .
C19 C20 H20E 109.5 . .
H20D C20 H20E 109.5 . .
C19 C20 H20F 109.5 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 1.8461(12) .
Ni1 N1 1.8552(12) .
Ni1 O3 1.8577(10) .
Ni1 O2 1.8599(10) .
O1 C2 1.3748(17) .
O1 C1 1.4238(17) .
O2 C7 1.3121(17) .
O3 C17 1.3096(17) .
O4 C16 1.3764(18) .
O4 C18 1.4273(17) .
N1 C8 1.2903(19) .
N1 C9 1.4764(17) .
N2 C11 1.2931(19) .
N2 C10 1.4795(18) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.378(2) .
C2 C7 1.426(2) .
C3 C4 1.408(2) .
C3 H3 0.9500 .
C4 C5 1.365(2) .
C4 H4 0.9500 .
C5 C6 1.422(2) .
C5 H5 0.9500 .
C6 C7 1.4072(19) .
C6 C8 1.431(2) .
C8 H8 0.952(17) .
C9 C10 1.512(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.435(2) .
C11 H11 0.940(17) .
C12 C17 1.412(2) .
C12 C13 1.416(2) .
C13 C14 1.369(2) .
C13 H13 0.9500 .
C14 C15 1.405(2) .
C14 H14 0.9500 .
C15 C16 1.375(2) .
C15 H15 0.9500 .
C16 C17 1.432(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
O5W H5W1 0.830(9) .
O5W H5W2 0.828(9) .
O6A C19 1.390(4) .
O6A H6 0.840(10) .
O6B C19 1.335(7) .
O6B H6 0.841(10) .
C19 C20 1.491(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 H19C 0.9900 .
C19 H19D 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 H20D 0.9800 .
C20 H20E 0.9800 .
C20 H20F 0.9800 .
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
N1 Ni1 O2 C7 -5.17(12) . . . .
O3 Ni1 O2 C7 177.33(11) . . . .
N2 Ni1 O3 C17 -3.83(12) . . . .
O2 Ni1 O3 C17 179.22(12) . . . .
N2 Ni1 N1 C8 -177.46(13) . . . .
O2 Ni1 N1 C8 -0.49(13) . . . .
N2 Ni1 N1 C9 8.19(10) . . . .
O2 Ni1 N1 C9 -174.83(10) . . . .
N1 Ni1 N2 C11 -173.25(13) . . . .
O3 Ni1 N2 C11 4.29(13) . . . .
N1 Ni1 N2 C10 12.99(10) . . . .
O3 Ni1 N2 C10 -169.48(10) . . . .
C1 O1 C2 C3 2.1(2) . . . .
C1 O1 C2 C7 -176.49(13) . . . .
O1 C2 C3 C4 -178.71(14) . . . .
C7 C2 C3 C4 -0.2(2) . . . .
C2 C3 C4 C5 -1.6(2) . . . .
C3 C4 C5 C6 0.7(2) . . . .
C4 C5 C6 C7 1.9(2) . . . .
C4 C5 C6 C8 -176.51(14) . . . .
Ni1 O2 C7 C6 8.5(2) . . . .
Ni1 O2 C7 C2 -171.56(9) . . . .
C5 C6 C7 O2 176.39(13) . . . .
C8 C6 C7 O2 -5.2(2) . . . .
C5 C6 C7 C2 -3.6(2) . . . .
C8 C6 C7 C2 174.83(13) . . . .
O1 C2 C7 O2 1.45(19) . . . .
C3 C2 C7 O2 -177.24(13) . . . .
O1 C2 C7 C6 -178.57(12) . . . .
C3 C2 C7 C6 2.7(2) . . . .
C9 N1 C8 C6 177.36(13) . . . .
Ni1 N1 C8 C6 3.2(2) . . . .
C7 C6 C8 N1 -0.9(2) . . . .
C5 C6 C8 N1 177.58(14) . . . .
C8 N1 C9 C10 158.94(13) . . . .
Ni1 N1 C9 C10 -26.14(14) . . . .
C11 N2 C10 C9 155.69(13) . . . .
Ni1 N2 C10 C9 -29.90(14) . . . .
N1 C9 C10 N2 34.03(15) . . . .
C10 N2 C11 C12 171.49(13) . . . .
Ni1 N2 C11 C12 -2.1(2) . . . .
N2 C11 C12 C17 -2.1(2) . . . .
N2 C11 C12 C13 -177.75(14) . . . .
C17 C12 C13 C14 0.6(2) . . . .
C11 C12 C13 C14 176.33(14) . . . .
C12 C13 C14 C15 0.3(2) . . . .
C13 C14 C15 C16 -0.1(3) . . . .
C14 C15 C16 O4 179.77(15) . . . .
C14 C15 C16 C17 -1.1(2) . . . .
C18 O4 C16 C15 -9.2(2) . . . .
C18 O4 C16 C17 171.68(13) . . . .
Ni1 O3 C17 C12 1.2(2) . . . .
Ni1 O3 C17 C16 -178.95(10) . . . .
C13 C12 C17 O3 178.11(13) . . . .
C11 C12 C17 O3 2.5(2) . . . .
C13 C12 C17 C16 -1.8(2) . . . .
C11 C12 C17 C16 -177.37(13) . . . .
C15 C16 C17 O3 -177.86(14) . . . .
O4 C16 C17 O3 1.33(19) . . . .
C15 C16 C17 C12 2.0(2) . . . .
O4 C16 C17 C12 -178.78(13) . . . .
