#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312676.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_4312676
loop_
_publ_author_name
'Suman Mukhopadhyay'
'Debdas Mandal'
'Dipesh Ghosh'
'Israel Goldberg'
'Muktimoy Chaudhury'
_publ_section_title
;
 Equilibrium Studies in Solution Involving Nickel(II) Complexes of
 Flexidentate Schiff Base Ligands: Isolation and Structural
 Characterization of the Planar Red and Octahedral Green Species Involved
 in the Equilibrium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8439
_journal_page_last               8445
_journal_paper_doi               10.1021/ic0346174
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C13 H37 N3 Ni O14 S'
_chemical_formula_weight         550.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.3600(6)
_cell_angle_beta                 109.7881(7)
_cell_angle_gamma                93.5550(10)
_cell_formula_units_Z            2
_cell_length_a                   8.86900(10)
_cell_length_b                   11.9180(2)
_cell_length_c                   12.1220(2)
_cell_measurement_reflns_used    4914
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.49
_cell_volume                     1175.49(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11257
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+1.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                4914
_reflns_number_total             5285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0346174si20030604_081154_2.cif
_cod_data_source_block           Compound-1b
_cod_database_code               4312676
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.49390(3) 0.147074(18) 0.859092(19) 0.00869(7) Uani 1 1 d . . .
C1 C 0.2884(2) 0.33675(15) 0.96881(16) 0.0117(3) Uani 1 1 d . . .
C2 C 0.2812(2) 0.22597(15) 0.99709(15) 0.0104(3) Uani 1 1 d . . .
C3 C 0.1931(2) 0.20787(16) 1.07156(16) 0.0131(3) Uani 1 1 d . . .
H3 H 0.1839 0.1343 1.0904 0.016 Uiso 1 1 calc R . .
C4 C 0.1198(2) 0.29393(17) 1.11785(17) 0.0153(4) Uani 1 1 d . . .
H4 H 0.0643 0.2793 1.1695 0.018 Uiso 1 1 calc R . .
C5 C 0.1266(2) 0.40222(17) 1.08928(18) 0.0170(4) Uani 1 1 d . . .
H5 H 0.0754 0.4612 1.1204 0.020 Uiso 1 1 calc R . .
C6 C 0.2092(2) 0.42170(16) 1.01506(18) 0.0153(4) Uani 1 1 d . . .
H6 H 0.2128 0.4948 0.9944 0.018 Uiso 1 1 calc R . .
C7 C 0.3697(2) 0.37016(15) 0.89159(16) 0.0120(3) Uani 1 1 d . . .
H7 H 0.3636 0.4459 0.8776 0.014 Uiso 1 1 calc R . .
C8 C 0.5234(2) 0.35157(16) 0.76420(17) 0.0140(4) Uani 1 1 d . . .
H8A H 0.5404 0.4367 0.7852 0.017 Uiso 1 1 calc R . .
H8B H 0.4524 0.3264 0.6789 0.017 Uiso 1 1 calc R . .
C9 C 0.6845(2) 0.30560(15) 0.78419(17) 0.0126(3) Uani 1 1 d . . .
H9A H 0.7344 0.3305 0.7293 0.015 Uiso 1 1 calc R . .
H9B H 0.7586 0.3374 0.8677 0.015 Uiso 1 1 calc R . .
C10 C 0.5956(2) 0.12428(15) 0.63142(15) 0.0110(3) Uani 1 1 d . . .
H10A H 0.4953 0.1564 0.5931 0.013 Uiso 1 1 calc R . .
H10B H 0.5667 0.0405 0.6211 0.013 Uiso 1 1 calc R . .
C11 C 0.7127(2) 0.14330(16) 0.56705(16) 0.0123(3) Uani 1 1 d . . .
H11A H 0.6647 0.1016 0.4822 0.015 Uiso 1 1 calc R . .
H11B H 0.7327 0.2263 0.5685 0.015 Uiso 1 1 calc R . .
C12 C 0.8166(2) 0.13332(16) 0.81629(16) 0.0120(3) Uani 1 1 d . . .
H12A H 0.7947 0.0495 0.8100 0.014 Uiso 1 1 calc R . .
H12B H 0.8641 0.1705 0.9026 0.014 Uiso 1 1 calc R . .
C13 C 0.9390(2) 0.15488(16) 0.75734(16) 0.0124(3) Uani 1 1 d . . .
H13A H 0.9686 0.2387 0.7686 0.015 Uiso 1 1 calc R . .
H13B H 1.0382 0.1214 0.7953 0.015 Uiso 1 1 calc R . .
N1 N 0.44897(19) 0.30638(13) 0.84074(14) 0.0117(3) Uani 1 1 d . . .
N2 N 0.66091(18) 0.17756(13) 0.76191(13) 0.0093(3) Uani 1 1 d . . .
N3 N 0.86815(19) 0.10136(13) 0.62655(14) 0.0123(3) Uani 1 1 d . . .
HN3A H 0.9368 0.1226 0.5915 0.022(6) Uiso 1 1 d R . .
HN3B H 0.8515 0.0255 0.6168 0.022(6) Uiso 1 1 d R . .
O1 O 0.34775(16) 0.13928(11) 0.95522(12) 0.0123(3) Uani 1 1 d . . .
O2 O 0.69027(16) 0.21188(11) 1.01723(11) 0.0134(3) Uani 1 1 d . . .
HO2A H 0.6890 0.2612 1.0772 0.028(7) Uiso 1 1 d R . .
HO2B H 0.7412 0.1640 1.0456 0.033(8) Uiso 1 1 d R . .
O3 O 0.52969(17) -0.02087(11) 0.86362(12) 0.0136(3) Uani 1 1 d . . .
HO3A H 0.5361 -0.0640 0.8045 0.025(7) Uiso 1 1 d R . .
HO3B H 0.5614 -0.0578 0.9246 0.045(9) Uiso 1 1 d R . .
O4 O 0.30734(16) 0.08008(12) 0.69480(12) 0.0159(3) Uani 1 1 d . . .
HO4A H 0.2572 0.0168 0.6885 0.019(6) Uiso 1 1 d R . .
HO4B H 0.2437 0.1227 0.6550 0.057(11) Uiso 1 1 d R . .
S S 0.06644(5) 0.19148(4) 0.43517(4) 0.01082(10) Uani 1 1 d . . .
O5 O 0.10582(18) 0.21992(13) 0.56841(13) 0.0191(3) Uani 1 1 d . . .
O6 O 0.04472(19) 0.29606(13) 0.38838(14) 0.0224(3) Uani 1 1 d . . .
O7 O 0.20138(19) 0.13694(13) 0.41250(14) 0.0229(3) Uani 1 1 d . . .
O8 O -0.08168(19) 0.10905(14) 0.38071(14) 0.0253(3) Uani 1 1 d . . .
O9 O 0.44946(17) 0.16533(12) 0.32888(12) 0.0165(3) Uani 1 1 d . . .
HO9A H 0.3545 0.1592 0.3444 0.034(8) Uiso 1 1 d R . .
HO9B H 0.4772 0.2406 0.3367 0.054(10) Uiso 1 1 d R . .
O10 O 0.24213(18) 0.62823(13) 0.75854(13) 0.0208(3) Uani 1 1 d . . .
H10C H 0.3096 0.6230 0.7248 0.052(10) Uiso 1 1 d R . .
H10D H 0.1690 0.6560 0.7085 0.058(11) Uiso 1 1 d R . .
O11 O 0.25889(18) 0.48465(13) 0.41199(13) 0.0210(3) Uani 1 1 d . . .
H11C H 0.2107 0.4269 0.4166 0.033(8) Uiso 1 1 d R . .
H11D H 0.1786 0.5192 0.3788 0.046(9) Uiso 1 1 d R . .
O12 O 0.46500(18) 0.59666(13) 0.63645(13) 0.0211(3) Uani 1 1 d . . .
H12C H 0.4043 0.5573 0.5636 0.049(9) Uiso 1 1 d R . .
H12D H 0.5565 0.5709 0.6397 0.050(10) Uiso 1 1 d R . .
O13 O 0.01902(19) 0.41701(13) 0.68564(14) 0.0239(3) Uani 1 1 d . . .
H13C H 0.0903 0.4783 0.7133 0.037(8) Uiso 1 1 d R . .
H13D H 0.0450 0.3734 0.6395 0.036(8) Uiso 1 1 d R . .
O14 O 0.13920(18) 0.93858(12) 0.87397(13) 0.0206(3) Uani 1 1 d . . .
H14A H 0.2032 1.0030 0.9004 0.035(8) Uiso 1 1 d R . .
H14B H 0.1236 0.9184 0.7955 0.052(10) Uiso 1 1 d R . .
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'
S S 0.1246 0.1234 '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
N1 Ni O1 91.57(6) . . ?
N1 Ni O3 175.45(6) . . ?
O1 Ni O3 90.02(5) . . ?
N1 Ni O2 91.02(6) . . ?
O1 Ni O2 89.99(5) . . ?
O3 Ni O2 93.25(5) . . ?
N1 Ni O4 89.78(6) . . ?
O1 Ni O4 93.56(5) . . ?
O3 Ni O4 85.87(5) . . ?
O2 Ni O4 176.34(5) . . ?
N1 Ni N2 82.72(6) . . ?
O1 Ni N2 173.36(5) . . ?
O3 Ni N2 95.93(5) . . ?
O2 Ni N2 86.75(5) . . ?
O4 Ni N2 89.81(5) . . ?
C6 C1 C2 119.50(17) . . ?
C6 C1 C7 115.65(16) . . ?
C2 C1 C7 124.83(16) . . ?
O1 C2 C3 118.84(16) . . ?
O1 C2 C1 124.05(16) . . ?
C3 C2 C1 117.08(16) . . ?
C4 C3 C2 122.01(17) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.62(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.63(17) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 122.13(18) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
N1 C7 C1 125.73(17) . . ?
N1 C7 H7 117.1 . . ?
C1 C7 H7 117.1 . . ?
N1 C8 C9 107.76(14) . . ?
N1 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 110.35(14) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 113.86(14) . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 C10 110.11(14) . . ?
N3 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C13 113.40(14) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 C12 109.63(15) . . ?
N3 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C7 N1 C8 119.60(15) . . ?
C7 N1 Ni 126.87(13) . . ?
C8 N1 Ni 113.47(11) . . ?
C10 N2 C12 107.81(13) . . ?
C10 N2 C9 111.83(14) . . ?
C12 N2 C9 110.85(14) . . ?
C10 N2 Ni 114.51(11) . . ?
C12 N2 Ni 110.42(10) . . ?
C9 N2 Ni 101.36(10) . . ?
C11 N3 C13 111.73(14) . . ?
C11 N3 HN3A 106.6 . . ?
C13 N3 HN3A 108.4 . . ?
C11 N3 HN3B 109.2 . . ?
C13 N3 HN3B 109.4 . . ?
HN3A N3 HN3B 111.4 . . ?
C2 O1 Ni 126.24(11) . . ?
Ni O2 HO2A 125.8 . . ?
Ni O2 HO2B 114.6 . . ?
HO2A O2 HO2B 105.1 . . ?
Ni O3 HO3A 120.0 . . ?
Ni O3 HO3B 132.1 . . ?
HO3A O3 HO3B 106.5 . . ?
Ni O4 HO4A 116.2 . . ?
Ni O4 HO4B 122.6 . . ?
HO4A O4 HO4B 110.7 . . ?
O6 S O8 110.71(9) . . ?
O6 S O7 111.17(9) . . ?
O8 S O7 109.21(9) . . ?
O6 S O5 109.76(9) . . ?
O8 S O5 108.22(9) . . ?
O7 S O5 107.68(9) . . ?
HO9A O9 HO9B 105.8 . . ?
H10C O10 H10D 100.1 . . ?
H11C O11 H11D 99.9 . . ?
H12C O12 H12D 98.1 . . ?
H13C O13 H13D 107.9 . . ?
H14A O14 H14B 105.7 . . ?
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
Ni N1 1.9997(15) . ?
Ni O1 2.0231(13) . ?
Ni O3 2.0534(13) . ?
Ni O2 2.0844(13) . ?
Ni O4 2.0915(13) . ?
Ni N2 2.2322(15) . ?
C1 C6 1.408(2) . ?
C1 C2 1.425(3) . ?
C1 C7 1.453(3) . ?
C2 O1 1.328(2) . ?
C2 C3 1.414(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.282(2) . ?
C7 H7 0.9500 . ?
C8 N1 1.462(2) . ?
C8 C9 1.520(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.490(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.488(2) . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.487(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.490(2) . ?
C12 C13 1.520(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.492(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 HN3A 0.9007 . ?
N3 HN3B 0.8868 . ?
O2 HO2A 0.8525 . ?
O2 HO2B 0.8036 . ?
O3 HO3A 0.8243 . ?
O3 HO3B 0.8998 . ?
O4 HO4A 0.8288 . ?
O4 HO4B 0.8654 . ?
S O6 1.4568(15) . ?
S O8 1.4650(15) . ?
S O7 1.4782(15) . ?
S O5 1.5006(14) . ?
O9 HO9A 0.9246 . ?
O9 HO9B 0.8946 . ?
O10 H10C 0.8313 . ?
O10 H10D 0.8548 . ?
O11 H11C 0.8080 . ?
O11 H11D 0.8603 . ?
O12 H12C 0.8873 . ?
O12 H12D 0.8762 . ?
O13 H13C 0.8702 . ?
O13 H13D 0.7962 . ?
O14 H14A 0.8655 . ?
O14 H14B 0.8974 . ?
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
C6 C1 C2 O1 177.99(17) . . . . ?
C7 C1 C2 O1 -0.4(3) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C7 C1 C2 C3 -178.46(17) . . . . ?
O1 C2 C3 C4 -179.65(17) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C7 C1 C6 C5 179.82(18) . . . . ?
C6 C1 C7 N1 179.79(18) . . . . ?
C2 C1 C7 N1 -1.7(3) . . . . ?
N1 C8 C9 N2 55.38(19) . . . . ?
N2 C10 C11 N3 55.63(19) . . . . ?
N2 C12 C13 N3 -57.51(19) . . . . ?
C1 C7 N1 C8 179.40(17) . . . . ?
C1 C7 N1 Ni -3.5(3) . . . . ?
C9 C8 N1 C7 142.61(17) . . . . ?
C9 C8 N1 Ni -34.86(18) . . . . ?
O1 Ni N1 C7 7.27(16) . . . . ?
O3 Ni N1 C7 117.7(7) . . . . ?
O2 Ni N1 C7 -82.75(16) . . . . ?
O4 Ni N1 C7 100.82(16) . . . . ?
N2 Ni N1 C7 -169.34(17) . . . . ?
O1 Ni N1 C8 -175.48(13) . . . . ?
O3 Ni N1 C8 -65.1(8) . . . . ?
O2 Ni N1 C8 94.50(13) . . . . ?
O4 Ni N1 C8 -81.93(13) . . . . ?
N2 Ni N1 C8 7.91(12) . . . . ?
C11 C10 N2 C12 -55.21(18) . . . . ?
C11 C10 N2 C9 66.89(18) . . . . ?
C11 C10 N2 Ni -178.53(11) . . . . ?
C13 C12 N2 C10 56.23(19) . . . . ?
C13 C12 N2 C9 -66.47(19) . . . . ?
C13 C12 N2 Ni -177.99(12) . . . . ?
C8 C9 N2 C10 77.27(18) . . . . ?
C8 C9 N2 C12 -162.39(14) . . . . ?
C8 C9 N2 Ni -45.17(15) . . . . ?
N1 Ni N2 C10 -100.07(12) . . . . ?
O1 Ni N2 C10 -130.8(4) . . . . ?
O3 Ni N2 C10 75.55(12) . . . . ?
O2 Ni N2 C10 168.49(12) . . . . ?
O4 Ni N2 C10 -10.27(12) . . . . ?
N1 Ni N2 C12 138.03(12) . . . . ?
O1 Ni N2 C12 107.3(4) . . . . ?
O3 Ni N2 C12 -46.35(12) . . . . ?
O2 Ni N2 C12 46.59(11) . . . . ?
O4 Ni N2 C12 -132.17(11) . . . . ?
N1 Ni N2 C9 20.50(11) . . . . ?
O1 Ni N2 C9 -10.3(5) . . . . ?
O3 Ni N2 C9 -163.88(10) . . . . ?
O2 Ni N2 C9 -70.94(11) . . . . ?
O4 Ni N2 C9 110.30(11) . . . . ?
C10 C11 N3 C13 -54.70(19) . . . . ?
C12 C13 N3 C11 55.65(19) . . . . ?
C3 C2 O1 Ni -174.62(12) . . . . ?
C1 C2 O1 Ni 7.4(2) . . . . ?
N1 Ni O1 C2 -9.16(14) . . . . ?
O3 Ni O1 C2 175.11(14) . . . . ?
O2 Ni O1 C2 81.86(14) . . . . ?
O4 Ni O1 C2 -99.03(14) . . . . ?
N2 Ni O1 C2 21.3(5) . . . . ?
