#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/18/2221818.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221818
loop_
_publ_author_name
'Yeap, Chin Sing'
'Kia, Reza'
'Kargar, Hadi'
'Fun, Hoong-Kun'
_publ_section_title
;{6,6'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)
 1.78-hydrate
;
_journal_coeditor_code           SJ2621
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m570
_journal_page_last               m571
_journal_paper_doi               10.1107/S1600536809014500
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C21 H24 N2 O4)], 1.78H2 O'
_chemical_formula_moiety         'C21 H24 N2 O4 Ni, 1.78(H2 O)'
_chemical_formula_sum            'C21 H27.57 N2 Ni O5.79'
_chemical_formula_weight         459.29
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-
diylbis(nitrilomethylidyne)]diphenolato}nickel(II) 1.78-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2513(6)
_cell_length_b                   9.2709(2)
_cell_length_c                   20.8024(5)
_cell_measurement_reflns_used    5799
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.39
_cell_volume                     4178.12(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19991
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1935
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                4609
_reflns_number_total             6519
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2621.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4178.12(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221818
_cod_database_fobs_code          2221818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.236534(10) 0.03020(3) 0.016967(11) 0.01197(8) Uani d . 1 . .
O O1 0.20185(6) -0.04173(15) -0.07256(6) 0.0141(3) Uani d . 1 . .
O O2 0.15706(6) 0.08978(16) 0.00363(6) 0.0146(3) Uani d . 1 . .
O O3 0.15150(6) -0.03871(16) -0.20732(7) 0.0198(3) Uani d . 1 . .
O O4 0.03874(6) 0.13066(18) -0.03278(7) 0.0263(4) Uani d . 1 . .
N N1 0.30718(7) -0.08539(19) 0.04015(7) 0.0126(3) Uani d . 1 . .
N N2 0.27481(7) 0.15663(19) 0.09066(7) 0.0131(3) Uani d . 1 . .
C C1 0.23268(8) -0.1077(2) -0.10589(9) 0.0128(4) Uani d . 1 . .
C C2 0.20584(8) -0.1127(2) -0.17960(9) 0.0143(4) Uani d . 1 . .
C C3 0.23389(9) -0.1867(2) -0.21739(10) 0.0184(4) Uani d . 1 . .
H H3A 0.2162 -0.1864 -0.2653 0.022 Uiso calc R 1 . .
C C4 0.28894(9) -0.2625(3) -0.18454(10) 0.0215(5) Uani d . 1 . .
H H4A 0.3070 -0.3147 -0.2104 0.026 Uiso calc R 1 . .
C C5 0.31593(9) -0.2592(2) -0.11392(10) 0.0191(5) Uani d . 1 . .
H H5A 0.3520 -0.3111 -0.0920 0.023 Uiso calc R 1 . .
C C6 0.28970(8) -0.1783(2) -0.07416(9) 0.0139(4) Uani d . 1 . .
C C7 0.32108(8) -0.1720(2) -0.00063(9) 0.0149(4) Uani d . 1 . .
H H7A 0.3539 -0.2351 0.0191 0.018 Uiso calc R 1 . .
C C8 0.34214(8) -0.0980(2) 0.11514(9) 0.0143(4) Uani d . 1 . .
H H8A 0.3701 -0.1794 0.1235 0.017 Uiso calc R 1 . .
H H8B 0.3135 -0.1169 0.1384 0.017 Uiso calc R 1 . .
C C9 0.37932(8) 0.0387(2) 0.14565(9) 0.0145(4) Uani d . 1 . .
C C10 0.34240(8) 0.1725(2) 0.11110(9) 0.0151(4) Uani d . 1 . .
H H10A 0.3559 0.2534 0.1426 0.018 Uiso calc R 1 . .
H H10B 0.3517 0.1951 0.0704 0.018 Uiso calc R 1 . .
C C11 0.24663(8) 0.2501(2) 0.11465(9) 0.0136(4) Uani d . 1 . .
H H11A 0.2713 0.3124 0.1484 0.016 Uiso calc R 1 . .
C C12 0.18108(8) 0.2677(2) 0.09453(9) 0.0137(4) Uani d . 1 . .
C C13 0.15822(9) 0.3744(2) 0.12736(9) 0.0165(4) Uani d . 1 . .
H H13A 0.1857 0.4290 0.1627 0.020 Uiso calc R 1 . .
C C14 0.09596(9) 0.3987(2) 0.10780(10) 0.0185(4) Uani d . 1 . .
H H14A 0.0815 0.4692 0.1299 0.022 Uiso calc R 1 . .
C C15 0.05432(9) 0.3170(2) 0.05440(10) 0.0197(5) Uani d . 1 . .
H H15A 0.0121 0.3326 0.0415 0.024 Uiso calc R 1 . .
C C16 0.07557(9) 0.2138(2) 0.02094(10) 0.0176(4) Uani d . 1 . .
C C17 0.14009(8) 0.1858(2) 0.03968(9) 0.0140(4) Uani d . 1 . .
C C18 0.44051(8) 0.0392(3) 0.13346(11) 0.0207(5) Uani d . 1 . .
H H18A 0.4323 0.0397 0.0848 0.031 Uiso calc R 1 . .
H H18B 0.4638 -0.0454 0.1538 0.031 Uiso calc R 1 . .
H H18C 0.4637 0.1237 0.1542 0.031 Uiso calc R 1 . .
C C19 0.39200(9) 0.0387(3) 0.22342(10) 0.0212(5) Uani d . 1 . .
H H19A 0.4149 0.1235 0.2440 0.032 Uiso calc R 1 . .
H H19B 0.4155 -0.0455 0.2441 0.032 Uiso calc R 1 . .
H H19C 0.3535 0.0379 0.2307 0.032 Uiso calc R 1 . .
C C20 0.11522(10) -0.0671(3) -0.27807(10) 0.0265(5) Uani d . 1 . .
H H20A 0.0770 -0.0152 -0.2908 0.040 Uiso calc R 1 . .
H H20B 0.1069 -0.1686 -0.2843 0.040 Uiso calc R 1 . .
H H20C 0.1374 -0.0365 -0.3066 0.040 Uiso calc R 1 . .
C C21 -0.02618(9) 0.1585(3) -0.05688(11) 0.0341(6) Uani d . 1 . .
H H21A -0.0470 0.0964 -0.0952 0.051 Uiso calc R 1 . .
H H21B -0.0338 0.2573 -0.0712 0.051 Uiso calc R 1 . .
H H21C -0.0413 0.1404 -0.0204 0.051 Uiso calc R 1 . .
O O1W 0.0000 0.1551(3) -0.2500 0.0449(7) Uani d S 1 . .
H H1W1 -0.0179 0.1045 -0.2849 0.067 Uiso d R 1 . .
O O2W 0.06628(7) -0.03162(18) -0.13412(8) 0.0316(4) Uani d . 1 . .
H H1W2 0.0657 -0.0153 -0.0937 0.047 Uiso d R 1 . .
H H2W2 0.1022 -0.0323 -0.1371 0.047 Uiso d R 1 . .
O O3W 0.0000 -0.2322(4) -0.2500 0.0320(14) Uani d SP 0.570(7) . .
H H1W3 -0.0239 -0.1811 -0.2860 0.048 Uiso d PR 0.570(7) . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ni1 O1 . . 84.88(5) ?
O2 Ni1 N1 . . 160.84(7) ?
O1 Ni1 N1 . . 94.21(6) ?
O2 Ni1 N2 . . 95.02(6) ?
O1 Ni1 N2 . . 160.77(7) ?
N1 Ni1 N2 . . 92.04(7) ?
C1 O1 Ni1 . . 124.91(11) ?
C17 O2 Ni1 . . 127.39(12) ?
C2 O3 C20 . . 116.80(15) ?
C16 O4 C21 . . 116.83(17) ?
C7 N1 C8 . . 118.09(16) ?
C7 N1 Ni1 . . 126.32(13) ?
C8 N1 Ni1 . . 114.32(12) ?
C11 N2 C10 . . 117.23(16) ?
C11 N2 Ni1 . . 125.31(13) ?
C10 N2 Ni1 . . 115.85(12) ?
O1 C1 C6 . . 124.71(16) ?
O1 C1 C2 . . 118.08(16) ?
C6 C1 C2 . . 117.18(17) ?
O3 C2 C3 . . 124.56(17) ?
O3 C2 C1 . . 114.34(16) ?
C3 C2 C1 . . 121.10(18) ?
C2 C3 C4 . . 120.73(18) ?
C2 C3 H3A . . 119.6 ?
C4 C3 H3A . . 119.6 ?
C5 C4 C3 . . 119.49(18) ?
C5 C4 H4A . . 120.3 ?
C3 C4 H4A . . 120.3 ?
C4 C5 C6 . . 120.88(18) ?
C4 C5 H5A . . 119.6 ?
C6 C5 H5A . . 119.6 ?
C5 C6 C1 . . 120.43(17) ?
C5 C6 C7 . . 119.07(17) ?
C1 C6 C7 . . 120.48(17) ?
N1 C7 C6 . . 124.96(18) ?
N1 C7 H7A . . 117.5 ?
C6 C7 H7A . . 117.5 ?
N1 C8 C9 . . 112.44(16) ?
N1 C8 H8A . . 109.1 ?
C9 C8 H8A . . 109.1 ?
N1 C8 H8B . . 109.1 ?
C9 C8 H8B . . 109.1 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C18 . . 108.41(16) ?
C10 C9 C19 . . 110.81(16) ?
C18 C9 C19 . . 109.85(15) ?
C10 C9 C8 . . 109.82(15) ?
C18 C9 C8 . . 110.55(17) ?
C19 C9 C8 . . 107.40(16) ?
N2 C10 C9 . . 114.23(16) ?
N2 C10 H10A . . 108.7 ?
C9 C10 H10A . . 108.7 ?
N2 C10 H10B . . 108.7 ?
C9 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
N2 C11 C12 . . 126.70(18) ?
N2 C11 H11A . . 116.7 ?
C12 C11 H11A . . 116.7 ?
C13 C12 C17 . . 120.35(17) ?
C13 C12 C11 . . 119.01(18) ?
C17 C12 C11 . . 120.51(17) ?
C14 C13 C12 . . 120.92(18) ?
C14 C13 H13A . . 119.5 ?
C12 C13 H13A . . 119.5 ?
C13 C14 C15 . . 119.78(19) ?
C13 C14 H14A . . 120.1 ?
C15 C14 H14A . . 120.1 ?
C16 C15 C14 . . 120.34(18) ?
C16 C15 H15A . . 119.8 ?
C14 C15 H15A . . 119.8 ?
O4 C16 C15 . . 124.75(17) ?
O4 C16 C17 . . 113.76(17) ?
C15 C16 C17 . . 121.48(18) ?
O2 C17 C12 . . 124.81(17) ?
O2 C17 C16 . . 118.05(17) ?
C12 C17 C16 . . 117.11(18) ?
C9 C18 H18A . . 109.5 ?
C9 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C9 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C9 C19 H19A . . 109.5 ?
C9 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C9 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O3 C20 H20A . . 109.5 ?
O3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O4 C21 H21A . . 109.5 ?
O4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
H1W2 O2W H2W2 . . 115.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O2 . 1.8505(13) ?
Ni1 O1 . 1.8636(13) ?
Ni1 N1 . 1.8719(16) ?
Ni1 N2 . 1.8776(16) ?
O1 C1 . 1.315(2) ?
O2 C17 . 1.313(2) ?
O3 C2 . 1.368(2) ?
O3 C20 . 1.430(2) ?
O4 C16 . 1.372(2) ?
O4 C21 . 1.431(2) ?
N1 C7 . 1.292(2) ?
N1 C8 . 1.479(2) ?
N2 C11 . 1.291(2) ?
N2 C10 . 1.479(2) ?
C1 C6 . 1.409(3) ?
C1 C2 . 1.431(2) ?
C2 C3 . 1.373(3) ?
C3 C4 . 1.402(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.372(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.409(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.437(2) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.536(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.531(3) ?
C9 C18 . 1.533(3) ?
C9 C19 . 1.535(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.436(2) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.411(3) ?
C12 C17 . 1.413(3) ?
C13 C14 . 1.373(3) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.402(3) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.376(3) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.430(2) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
O1W H1W1 . 0.8368 ?
O2W H1W2 . 0.8598 ?
O2W H2W2 . 0.8602 ?
O3W H1W3 . 0.8900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W1 O2W 2_554 0.8400 2.0800 2.913(2) 175.00 y
O2W H1W2 O2 . 0.8600 2.5400 3.089(2) 123.00 y
O2W H1W2 O4 . 0.8600 2.1000 2.846(2) 145.00 y
O2W H2W2 O1 . 0.8600 2.2200 2.942(2) 142.00 y
O2W H2W2 O3 . 0.8600 2.1600 2.905(2) 145.00 y
O3W H1W3 O2W 2_554 0.8900 2.1100 2.991(3) 169.00 y
C10 H10B O2 7_555 0.9700 2.4800 3.251(2) 136.00 y
C8 H8B Cg1 7_545 0.9700 2.5700 3.370(2) 139.00 y
C13 H13A Cg1 7_555 0.9300 2.7500 3.377(2) 125.00 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Ni1 O1 C1 . . . . 179.08(15) ?
N1 Ni1 O1 C1 . . . . -20.13(16) ?
N2 Ni1 O1 C1 . . . . 88.5(2) ?
O1 Ni1 O2 C17 . . . . -162.95(16) ?
N1 Ni1 O2 C17 . . . . 109.0(2) ?
N2 Ni1 O2 C17 . . . . -2.25(16) ?
O2 Ni1 N1 C7 . . . . 90.5(2) ?
O1 Ni1 N1 C7 . . . . 3.93(17) ?
N2 Ni1 N1 C7 . . . . -157.87(17) ?
O2 Ni1 N1 C8 . . . . -76.3(2) ?
O1 Ni1 N1 C8 . . . . -162.81(13) ?
N2 Ni1 N1 C8 . . . . 35.38(13) ?
O2 Ni1 N2 C11 . . . . -2.15(16) ?
O1 Ni1 N2 C11 . . . . 86.7(2) ?
N1 Ni1 N2 C11 . . . . -164.32(16) ?
O2 Ni1 N2 C10 . . . . -167.23(13) ?
O1 Ni1 N2 C10 . . . . -78.4(2) ?
N1 Ni1 N2 C10 . . . . 30.60(13) ?
Ni1 O1 C1 C6 . . . . 23.2(3) ?
Ni1 O1 C1 C2 . . . . -158.92(14) ?
C20 O3 C2 C3 . . . . 14.6(3) ?
C20 O3 C2 C1 . . . . -165.57(18) ?
O1 C1 C2 O3 . . . . 3.8(3) ?
C6 C1 C2 O3 . . . . -178.18(17) ?
O1 C1 C2 C3 . . . . -176.36(18) ?
C6 C1 C2 C3 . . . . 1.7(3) ?
O3 C2 C3 C4 . . . . -178.48(19) ?
C1 C2 C3 C4 . . . . 1.6(3) ?
C2 C3 C4 C5 . . . . -1.9(3) ?
C3 C4 C5 C6 . . . . -1.3(3) ?
C4 C5 C6 C1 . . . . 4.7(3) ?
C4 C5 C6 C7 . . . . -176.9(2) ?
O1 C1 C6 C5 . . . . 173.11(18) ?
C2 C1 C6 C5 . . . . -4.8(3) ?
O1 C1 C6 C7 . . . . -5.2(3) ?
C2 C1 C6 C7 . . . . 176.85(18) ?
C8 N1 C7 C6 . . . . 176.88(17) ?
Ni1 N1 C7 C6 . . . . 10.6(3) ?
C5 C6 C7 N1 . . . . 168.97(19) ?
C1 C6 C7 N1 . . . . -12.7(3) ?
C7 N1 C8 C9 . . . . 116.78(19) ?
Ni1 N1 C8 C9 . . . . -75.31(16) ?
N1 C8 C9 C10 . . . . 37.6(2) ?
N1 C8 C9 C18 . . . . -81.95(19) ?
N1 C8 C9 C19 . . . . 158.22(15) ?
C11 N2 C10 C9 . . . . 123.82(18) ?
Ni1 N2 C10 C9 . . . . -69.85(17) ?
C18 C9 C10 N2 . . . . 153.78(16) ?
C19 C9 C10 N2 . . . . -85.59(19) ?
C8 C9 C10 N2 . . . . 32.9(2) ?
C10 N2 C11 C12 . . . . 170.83(17) ?
Ni1 N2 C11 C12 . . . . 5.9(3) ?
N2 C11 C12 C13 . . . . 178.81(18) ?
N2 C11 C12 C17 . . . . -5.2(3) ?
C17 C12 C13 C14 . . . . 1.4(3) ?
C11 C12 C13 C14 . . . . 177.37(18) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C13 C14 C15 C16 . . . . -0.8(3) ?
C21 O4 C16 C15 . . . . 2.5(3) ?
C21 O4 C16 C17 . . . . -176.59(19) ?
C14 C15 C16 O4 . . . . -178.51(19) ?
C14 C15 C16 C17 . . . . 0.6(3) ?
Ni1 O2 C17 C12 . . . . 3.2(3) ?
Ni1 O2 C17 C16 . . . . -178.97(13) ?
C13 C12 C17 O2 . . . . 176.22(18) ?
C11 C12 C17 O2 . . . . 0.3(3) ?
C13 C12 C17 C16 . . . . -1.6(3) ?
C11 C12 C17 C16 . . . . -177.50(18) ?
O4 C16 C17 O2 . . . . 1.8(3) ?
C15 C16 C17 O2 . . . . -177.33(18) ?
O4 C16 C17 C12 . . . . 179.80(17) ?
C15 C16 C17 C12 . . . . 0.6(3) ?
