#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:48 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242156.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_7242156
loop_
_publ_author_name
'Khan, Samim'
'Dutta, Tamal'
'Cortijo, Miguel'
'González-Prieto, Rodrigo'
'Drew, Michael G. B.'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Phenoxido mediated antiferromagnetic and azide mediated ferromagnetic
 coupling in two dinuclear ferromagnetic nickel(ii) complexes with
 isomeric Schiff bases: a theoretical insight on the pathway of magnetic
 interaction
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1942
_journal_page_last               1952
_journal_paper_doi               10.1039/D0CE01861A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C26 H40 N10 Ni2 O5'
_chemical_formula_weight         690.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5492(4)
_cell_length_b                   12.4240(3)
_cell_length_c                   21.6851(6)
_cell_measurement_reflns_used    10054
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.41
_cell_volume                     3111.54(16)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10054
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       needle
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.062(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0260
_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)+(0.0238P)²+0.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0560
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                4990
_reflns_number_total             5144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01861a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7242155--7242156.cif.'
_cod_database_code               7242156
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Ni2 Ni 0.13843(4) 0.88981(3) 0.16417(2) 0.01153(12) Uani 1 1 d . . . . .
Ni1 Ni 0.18140(4) 0.75538(3) 0.04233(2) 0.01136(12) Uani 1 1 d . . . . .
N4 N 0.3433(3) 0.6905(2) 0.06280(13) 0.0151(7) Uani 1 1 d . . . . .
N5 N 0.3732(3) 0.6649(2) 0.11380(14) 0.0168(7) Uani 1 1 d . . . . .
N6 N 0.4049(3) 0.6401(3) 0.16227(17) 0.0287(8) Uani 1 1 d . . . . .
N1 N 0.1200(3) 0.7277(2) 0.13631(13) 0.0133(7) Uani 1 1 d . . . . .
N2 N 0.0318(3) 0.6807(2) 0.14861(13) 0.0145(7) Uani 1 1 d . . . . .
N3 N -0.0519(3) 0.6338(2) 0.16099(16) 0.0233(8) Uani 1 1 d . . . . .
O11 O 0.2239(2) 0.89707(18) 0.08382(10) 0.0122(5) Uani 1 1 d . . . . .
C12 C 0.2292(3) 0.9920(3) 0.05719(16) 0.0121(8) Uani 1 1 d . . . . .
C17 C 0.2435(3) 1.0078(3) -0.00674(17) 0.0128(8) Uani 1 1 d . . . . .
C16 C 0.2484(3) 1.1132(3) -0.02989(16) 0.0178(8) Uani 1 1 d . . . . .
H16 H 0.259316 1.123499 -0.071969 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2376(4) 1.2012(3) 0.00743(18) 0.0196(9) Uani 1 1 d . . . . .
H15 H 0.240757 1.270141 -0.009171 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2217(4) 1.1867(3) 0.07083(17) 0.0166(9) Uani 1 1 d . . . . .
H14 H 0.214035 1.246172 0.096557 0.020 Uiso 1 1 calc R U . . .
C13 C 0.2173(3) 1.0850(3) 0.09499(17) 0.0137(8) Uani 1 1 d . . . . .
C18 C 0.2458(3) 0.9201(3) -0.05111(17) 0.0156(8) Uani 1 1 d . . . . .
H18 H 0.258393 0.938274 -0.092160 0.019 Uiso 1 1 calc R U . . .
O131 O 0.1970(2) 1.06105(17) 0.15664(11) 0.0147(6) Uani 1 1 d . . . . .
C132 C 0.1567(4) 1.1466(3) 0.19650(17) 0.0191(9) Uani 1 1 d . . . . .
H13B H 0.111249 1.115888 0.229726 0.023 Uiso 1 1 calc R U . . .
H13A H 0.106895 1.194424 0.173146 0.023 Uiso 1 1 calc R U . . .
C133 C 0.2554(4) 1.2105(3) 0.22345(19) 0.0264(10) Uani 1 1 d . . . . .
H13C H 0.306835 1.162926 0.245036 0.040 Uiso 1 1 calc R U . . .
H13D H 0.225364 1.263201 0.251590 0.040 Uiso 1 1 calc R U . . .
H13E H 0.296732 1.246004 0.190890 0.040 Uiso 1 1 calc R U . . .
N19 N 0.2321(3) 0.8206(2) -0.03894(14) 0.0139(7) Uani 1 1 d . . . . .
C20 C 0.2282(3) 0.7418(3) -0.08962(16) 0.0174(8) Uani 1 1 d . . . . .
H20A H 0.300766 0.702612 -0.091902 0.021 Uiso 1 1 calc R U . . .
H20B H 0.215778 0.778152 -0.128632 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1299(4) 0.6655(3) -0.07659(16) 0.0166(8) Uani 1 1 d . . . . .
H21A H 0.056659 0.703283 -0.079731 0.020 Uiso 1 1 calc R U . . .
H21B H 0.130038 0.607584 -0.106618 0.020 Uiso 1 1 calc R U . . .
N22 N 0.1436(3) 0.6206(2) -0.01361(13) 0.0144(7) Uani 1 1 d D . . . .
H22 H 0.208(2) 0.582(3) -0.0116(18) 0.017 Uiso 1 1 d D U . . .
C221 C 0.0468(4) 0.5483(3) 0.00338(19) 0.0235(10) Uani 1 1 d . . . . .
H22A H 0.023620 0.506719 -0.032397 0.028 Uiso 1 1 calc R U . . .
H22B H -0.019019 0.591045 0.016496 0.028 Uiso 1 1 calc R U . . .
C222 C 0.0817(4) 0.4729(3) 0.0547(2) 0.0303(11) Uani 1 1 d . . . . .
H22C H 0.136395 0.421331 0.039297 0.045 Uiso 1 1 calc R U . . .
H22D H 0.014406 0.436002 0.069866 0.045 Uiso 1 1 calc R U . . .
H22E H 0.116335 0.513388 0.087571 0.045 Uiso 1 1 calc R U . . .
O31 O -0.0075(2) 0.94129(18) 0.12255(11) 0.0138(6) Uani 1 1 d . . . . .
C32 C -0.0947(3) 0.9911(3) 0.14762(17) 0.0134(8) Uani 1 1 d . . . . .
C37 C -0.1186(3) 0.9910(3) 0.21205(17) 0.0142(8) Uani 1 1 d . . . . .
C36 C -0.2185(3) 1.0422(3) 0.23517(17) 0.0169(9) Uani 1 1 d . . . . .
H36 H -0.232791 1.040959 0.277372 0.020 Uiso 1 1 calc R U . . .
C35 C -0.2950(3) 1.0937(3) 0.19714(18) 0.0179(9) Uani 1 1 d . . . . .
H35 H -0.360951 1.126471 0.213054 0.021 Uiso 1 1 calc R U . . .
C34 C -0.2719(3) 1.0962(3) 0.13350(18) 0.0174(9) Uani 1 1 d . . . . .
H34 H -0.322819 1.131567 0.107177 0.021 Uiso 1 1 calc R U . . .
C33 C -0.1750(3) 1.0471(3) 0.10960(16) 0.0143(8) Uani 1 1 d . . . . .
C38 C -0.0444(3) 0.9366(3) 0.25609(18) 0.0151(9) Uani 1 1 d . . . . .
H38 H -0.069198 0.934708 0.296874 0.018 Uiso 1 1 calc R U . . .
O331 O -0.1626(2) 1.04429(17) 0.04578(12) 0.0165(6) Uani 1 1 d . . . . .
C332 C -0.0615(3) 1.1007(3) 0.02213(17) 0.0202(9) Uani 1 1 d . . . . .
H33A H 0.008550 1.071216 0.040122 0.024 Uiso 1 1 calc R U . . .
H33B H -0.065840 1.176565 0.032342 0.024 Uiso 1 1 calc R U . . .
C333 C -0.0605(4) 1.0857(3) -0.04699(18) 0.0244(9) Uani 1 1 d . . . . .
H33D H -0.046394 1.011433 -0.056532 0.037 Uiso 1 1 calc R U . . .
H33E H -0.000396 1.129293 -0.064685 0.037 Uiso 1 1 calc R U . . .
H33C H -0.133989 1.107015 -0.063677 0.037 Uiso 1 1 calc R U . . .
N39 N 0.0521(3) 0.8910(2) 0.24383(13) 0.0139(7) Uani 1 1 d . . . . .
C40 C 0.1203(3) 0.8414(3) 0.29308(16) 0.0174(9) Uani 1 1 d . . . . .
H40A H 0.114251 0.763590 0.290839 0.021 Uiso 1 1 calc R U . . .
H40B H 0.091831 0.864576 0.333014 0.021 Uiso 1 1 calc R U . . .
C41 C 0.2447(3) 0.8758(3) 0.28478(17) 0.0167(8) Uani 1 1 d . . . . .
H41A H 0.252180 0.952140 0.293302 0.020 Uiso 1 1 calc R U . . .
H41B H 0.293814 0.836924 0.313437 0.020 Uiso 1 1 calc R U . . .
N42 N 0.2817(3) 0.8532(2) 0.22072(14) 0.0137(7) Uani 1 1 d D . . . .
H42 H 0.290(3) 0.7872(19) 0.2165(18) 0.016 Uiso 1 1 d D U . . .
C421 C 0.3942(3) 0.9020(3) 0.20441(18) 0.0199(9) Uani 1 1 d . . . . .
H42A H 0.387130 0.979612 0.207299 0.024 Uiso 1 1 calc R U . . .
H42B H 0.411563 0.884495 0.161812 0.024 Uiso 1 1 calc R U . . .
C422 C 0.4951(4) 0.8663(3) 0.2443(2) 0.0293(10) Uani 1 1 d . . . . .
H42C H 0.483076 0.890254 0.285891 0.044 Uiso 1 1 calc R U . . .
H42D H 0.565566 0.896806 0.228602 0.044 Uiso 1 1 calc R U . . .
H42E H 0.500575 0.789179 0.243631 0.044 Uiso 1 1 calc R U . . .
O1 O 0.0127(2) 0.8118(2) 0.02766(12) 0.0216(7) Uani 1 1 d D . . . .
H1 H 0.002(4) 0.863(3) 0.0528(14) 0.026 Uiso 1 1 d D U . . .
H2 H -0.032(3) 0.818(3) -0.0042(13) 0.026 Uiso 1 1 d D 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
N39 Ni2 O11 176.98(11) . . ?
N39 Ni2 O31 88.16(11) . . ?
O11 Ni2 O31 90.48(10) . . ?
N39 Ni2 N42 83.67(12) . . ?
O11 Ni2 N42 97.40(11) . . ?
O31 Ni2 N42 169.91(11) . . ?
N39 Ni2 N1 101.78(12) . . ?
O11 Ni2 N1 81.03(10) . . ?
O31 Ni2 N1 95.17(11) . . ?
N42 Ni2 N1 92.29(11) . . ?
N39 Ni2 O131 101.96(10) . . ?
O11 Ni2 O131 75.23(9) . . ?
O31 Ni2 O131 85.31(9) . . ?
N42 Ni2 O131 90.58(10) . . ?
N1 Ni2 O131 156.26(10) . . ?
N19 Ni1 O11 88.22(10) . . ?
N19 Ni1 N4 94.62(12) . . ?
O11 Ni1 N4 91.36(10) . . ?
N19 Ni1 O1 90.16(12) . . ?
O11 Ni1 O1 90.14(10) . . ?
N4 Ni1 O1 175.03(11) . . ?
N19 Ni1 N22 82.94(11) . . ?
O11 Ni1 N22 171.14(10) . . ?
N4 Ni1 N22 90.08(12) . . ?
O1 Ni1 N22 89.16(12) . . ?
N19 Ni1 N1 165.47(10) . . ?
O11 Ni1 N1 78.60(10) . . ?
N4 Ni1 N1 91.83(11) . . ?
O1 Ni1 N1 83.82(11) . . ?
N22 Ni1 N1 110.10(11) . . ?
N5 N4 Ni1 123.8(3) . . ?
N6 N5 N4 178.1(4) . . ?
N2 N1 Ni2 119.0(2) . . ?
N2 N1 Ni1 123.9(2) . . ?
Ni2 N1 Ni1 94.82(11) . . ?
N3 N2 N1 178.7(4) . . ?
C12 O11 Ni2 116.4(2) . . ?
C12 O11 Ni1 126.3(2) . . ?
Ni2 O11 Ni1 103.07(10) . . ?
O11 C12 C17 124.3(3) . . ?
O11 C12 C13 118.1(3) . . ?
C17 C12 C13 117.6(3) . . ?
C16 C17 C12 119.1(3) . . ?
C16 C17 C18 117.5(3) . . ?
C12 C17 C18 123.2(3) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C13 O131 124.9(3) . . ?
C14 C13 C12 121.7(3) . . ?
O131 C13 C12 113.3(3) . . ?
N19 C18 C17 126.0(3) . . ?
N19 C18 H18 117.0 . . ?
C17 C18 H18 117.0 . . ?
C13 O131 C132 118.1(3) . . ?
C13 O131 Ni2 108.97(19) . . ?
C132 O131 Ni2 123.9(2) . . ?
O131 C132 C133 112.1(3) . . ?
O131 C132 H13B 109.2 . . ?
C133 C132 H13B 109.2 . . ?
O131 C132 H13A 109.2 . . ?
C133 C132 H13A 109.2 . . ?
H13B C132 H13A 107.9 . . ?
C132 C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C132 C133 H13E 109.5 . . ?
H13C C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C18 N19 C20 119.6(3) . . ?
C18 N19 Ni1 127.2(3) . . ?
C20 N19 Ni1 112.0(2) . . ?
N19 C20 C21 107.5(3) . . ?
N19 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
N19 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N22 C21 C20 109.2(3) . . ?
N22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
N22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
C221 N22 C21 112.1(3) . . ?
C221 N22 Ni1 119.6(2) . . ?
C21 N22 Ni1 104.6(2) . . ?
C221 N22 H22 107(2) . . ?
C21 N22 H22 110(3) . . ?
Ni1 N22 H22 103(2) . . ?
N22 C221 C222 111.0(3) . . ?
N22 C221 H22A 109.4 . . ?
C222 C221 H22A 109.4 . . ?
N22 C221 H22B 109.4 . . ?
C222 C221 H22B 109.4 . . ?
H22A C221 H22B 108.0 . . ?
C221 C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
H22C C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22C C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
C32 O31 Ni2 127.6(2) . . ?
O31 C32 C33 119.7(3) . . ?
O31 C32 C37 124.1(3) . . ?
C33 C32 C37 116.2(3) . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 C38 117.4(3) . . ?
C32 C37 C38 122.1(3) . . ?
C35 C36 C37 121.7(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C33 O331 118.0(3) . . ?
C34 C33 C32 121.9(3) . . ?
O331 C33 C32 119.8(3) . . ?
N39 C38 C37 125.8(3) . . ?
N39 C38 H38 117.1 . . ?
C37 C38 H38 117.1 . . ?
C33 O331 C332 114.9(3) . . ?
O331 C332 C333 107.3(3) . . ?
O331 C332 H33A 110.3 . . ?
C333 C332 H33A 110.3 . . ?
O331 C332 H33B 110.3 . . ?
C333 C332 H33B 110.3 . . ?
H33A C332 H33B 108.5 . . ?
C332 C333 H33D 109.5 . . ?
C332 C333 H33E 109.5 . . ?
H33D C333 H33E 109.5 . . ?
C332 C333 H33C 109.5 . . ?
H33D C333 H33C 109.5 . . ?
H33E C333 H33C 109.5 . . ?
C38 N39 C40 120.3(3) . . ?
C38 N39 Ni2 128.2(3) . . ?
C40 N39 Ni2 111.1(2) . . ?
N39 C40 C41 107.8(3) . . ?
N39 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
N39 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
H40A C40 H40B 108.5 . . ?
N42 C41 C40 109.4(3) . . ?
N42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
N42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C421 N42 C41 113.6(3) . . ?
C421 N42 Ni2 117.6(2) . . ?
C41 N42 Ni2 106.2(2) . . ?
C421 N42 H42 106(3) . . ?
C41 N42 H42 109(3) . . ?
Ni2 N42 H42 104(3) . . ?
N42 C421 C422 114.8(3) . . ?
N42 C421 H42A 108.6 . . ?
C422 C421 H42A 108.6 . . ?
N42 C421 H42B 108.6 . . ?
C422 C421 H42B 108.6 . . ?
H42A C421 H42B 107.5 . . ?
C421 C422 H42C 109.5 . . ?
C421 C422 H42D 109.5 . . ?
H42C C422 H42D 109.5 . . ?
C421 C422 H42E 109.5 . . ?
H42C C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
Ni1 O1 H1 107(3) . . ?
Ni1 O1 H2 135(3) . . ?
H1 O1 H2 111(3) . . ?
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
Ni2 N39 1.994(3) . ?
Ni2 O11 2.005(2) . ?
Ni2 O31 2.016(3) . ?
Ni2 N42 2.109(3) . ?
Ni2 N1 2.113(3) . ?
Ni2 O131 2.238(2) . ?
Ni1 N19 2.026(3) . ?
Ni1 O11 2.037(2) . ?
Ni1 N4 2.084(3) . ?
Ni1 O1 2.094(3) . ?
Ni1 N22 2.113(3) . ?
Ni1 N1 2.185(3) . ?
N4 N5 1.201(4) . ?
N5 N6 1.155(4) . ?
N1 N2 1.205(4) . ?
N2 N3 1.160(4) . ?
O11 C12 1.314(4) . ?
C12 C17 1.410(5) . ?
C12 C13 1.424(5) . ?
C17 C16 1.404(5) . ?
C17 C18 1.454(5) . ?
C16 C15 1.365(5) . ?
C16 H16 0.9300 . ?
C15 C14 1.399(5) . ?
C15 H15 0.9300 . ?
C14 C13 1.368(5) . ?
C14 H14 0.9300 . ?
C13 O131 1.390(4) . ?
C18 N19 1.274(4) . ?
C18 H18 0.9300 . ?
O131 C132 1.447(4) . ?
C132 C133 1.506(5) . ?
C132 H13B 0.9700 . ?
C132 H13A 0.9700 . ?
C133 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
N19 C20 1.473(4) . ?
C20 C21 1.506(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.483(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N22 C221 1.480(5) . ?
N22 H22 0.89(2) . ?
C221 C222 1.509(6) . ?
C221 H22A 0.9700 . ?
C221 H22B 0.9700 . ?
C222 H22C 0.9600 . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
O31 C32 1.301(4) . ?
C32 C33 1.423(5) . ?
C32 C37 1.424(5) . ?
C37 C36 1.410(5) . ?
C37 C38 1.450(5) . ?
C36 C35 1.367(5) . ?
C36 H36 0.9300 . ?
C35 C34 1.406(5) . ?
C35 H35 0.9300 . ?
C34 C33 1.376(5) . ?
C34 H34 0.9300 . ?
C33 O331 1.392(4) . ?
C38 N39 1.278(4) . ?
C38 H38 0.9300 . ?
O331 C332 1.455(4) . ?
C332 C333 1.510(5) . ?
C332 H33A 0.9700 . ?
C332 H33B 0.9700 . ?
C333 H33D 0.9600 . ?
C333 H33E 0.9600 . ?
C333 H33C 0.9600 . ?
N39 C40 1.463(5) . ?
C40 C41 1.511(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N42 1.480(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N42 C421 1.477(5) . ?
N42 H42 0.83(2) . ?
C421 C422 1.518(6) . ?
C421 H42A 0.9700 . ?
C421 H42B 0.9700 . ?
C422 H42C 0.9600 . ?
C422 H42D 0.9600 . ?
C422 H42E 0.9600 . ?
O1 H1 0.84(2) . ?
O1 H2 0.87(2) . ?
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
N22 H22 O331 0.89(2) 2.29(3) 3.114(4) 155(3) 4_565
N42 H42 N6 0.83(2) 2.55(3) 3.263(4) 145(3) .
O1 H1 O31 0.84(2) 1.80(2) 2.623(3) 163(4) .
O1 H2 N4 0.87(2) 1.92(2) 2.771(4) 165(4) 4_465
