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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321857.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_4321857
loop_
_publ_author_name
'Apurba Kumar Patra'
'Rabindranath Mukherjee'
_publ_contact_author
;
     Prof. R. N. Mukherjee
     Indian Institute of Technology Kanpur
     Department of Chemistry
     208 016
     Kanpur
     India
;
_publ_contact_author_email       rnm@iitk.ernet.in
_publ_section_title
;
 Bivalent, Trivalent, and Tetravalent Nickel Complexes with a Common
 Tridentate Deprotonated Pyridine Bis-Amide Ligand. Molecular Structures
 of Nickel(II) and Nickel(IV) and Redox Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1388
_journal_page_last               1393
_journal_paper_doi               10.1021/ic980672e
_journal_volume                  38
_journal_year                    1999
_chemical_formula_analytical     'C54 H68 N8 O5 Ni'
_chemical_formula_moiety         'Ni C38 N6 O4 H26 2-, C16 N2 H40 2+,O H2'
_chemical_formula_structural
'(Ni(C19 N3 O2 H13)(C19 N3 O2 H13)) ((N C8 H20)(N C8 H20))(O H2))'
_chemical_formula_sum            'C54 H68 N8 Ni O5'
_chemical_formula_weight         966.69
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             98-00-08
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   10.175(2)
_cell_length_b                   20.834(3)
_cell_length_c                   23.765(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      16
_cell_volume                     5037.8(15)
_diffrn_ambient_temperature      293
_diffrn_attenuator_code          13.364
_diffrn_measurement_device       CAD4mach
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_detector       'proportional counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed xray_tube'
_diffrn_radiation_type           'Mo K- alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    .108
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4954
_diffrn_reflns_reduction_process No_monochr_Lp_applied
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.69
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.44
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellowish_brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      1.281
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'Block shaped'
_exptl_crystal_F_000             2063.58
_exptl_crystal_preparation
'Ethyl acetate diffusion to acetonitrile solution'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .961
_refine_diff_density_min         -2.598
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_expression no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.407
_refine_ls_goodness_of_fit_obs   1.99
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     308
_refine_ls_number_reflns         1509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .212
_refine_ls_R_factor_obs          .069
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .044
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         11.883
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_observed          1512
_reflns_number_total             4422
_reflns_observed_criterion       refl_observed_if_Inet_>_.000_sigma(Inet)
_cod_data_source_file            ic980672e_1.cif
_cod_data_source_block           C54H68N8O5Ni
_cod_original_cell_volume        5038(1)
_cod_original_sg_symbol_Hall     -P_2ab_2ac
_cod_original_formula_sum        'C54 H68 N8 O5 Ni'
_cod_database_code               4321857
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2-y,+z
1/2+x,-y,1/2-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2+y,-z
1/2-x,+y,1/2+z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni .25000 .25000 .43172(7) .0328(9) Uani ? ?
N1 .3573(8) .2989(4) .4954(3) .037(6) Uani ? ?
N2 .4211(7) .2035(3) .4349(4) .035(5) Uani ? ?
N3 .2278(9) .1794(4) .3673(3) .037(6) Uani ? ?
O1 .5462(7) .2932(3) .5493(3) .067(6) Uani ? ?
O2 .3489(6) .0987(3) .3214(3) .050(5) Uani ? ?
C1 .2965(9) .3469(5) .5283(4) .035(7) Uani ? ?
C2 .268(2) .3413(5) .5837(5) .063(9) Uani ? ?
C3 .198(1) .3868(7) .6139(5) .08(1) Uani ? ?
C4 .159(2) .4394(8) .5872(7) .10(1) Uani ? ?
C5 .173(1) .4461(6) .5314(6) .09(1) Uani ? ?
C6 .249(2) .4010(5) .5028(4) .067(8) Uani ? ?
C7 .471(1) .2750(5) .5105(5) .042(8) Uani ? ?
C8 .508(1) .2188(5) .4735(5) .037(7) Uani ? ?
C9 .628(1) .1866(5) .4787(5) .049(8) Uani ? ?
C10 .649(1) .1366(5) .4416(5) .055(8) Uani ? ?
C11 .559(1) .1212(5) .4009(5) .058(9) Uani ? ?
C12 .444(1) .1554(4) .3990(4) .033(7) Uani ? ?
C13 .333(1) .1422(5) .3573(4) .038(8) Uani ? ?
C14 .122(1) .1777(4) .3302(5) .040(8) Uani ? ?
C15 -.004(1) .1792(5) .3529(5) .057(9) Uani ? ?
C16 -.113(1) .1850(6) .3191(6) .070(9) Uani ? ?
C17 -.100(1) .1894(6) .2621(6) .07(1) Uani ? ?
C18 .022(2) .1875(6) .2391(5) .07(1) Uani ? ?
C19 .133(1) .1803(5) .2718(5) .051(8) Uani ? ?
O3 .75000 .25000 .6185(4) .089(8) Uani ? ?
N4 .615(1) .4482(5) .6682(4) .056(7) Uani ? ?
C20 .696(1) .4664(7) .7177(6) .10(1) Uani ? ?
C21 .572(1) .5109(6) .6417(7) .11(1) Uani ? ?
C22 .499(1) .4071(6) .6835(7) .11(1) Uani ? ?
C23 .699(2) .4117(7) .6290(7) .11(1) Uani ? ?
C24 .638(2) .4979(8) .7654(6) .18(2) Uani ? ?
C25 .499(2) .5052(8) .5852(9) .21(2) Uani ? ?
C26 .525(1) .3474(6) .7100(6) .11(1) Uani ? ?
C27 .805(2) .4402(8) .6017(7) .15(2) Uani ? ?
H2 .30163 .30318 .60487 .03800 Uani ? ?
H3 .18402 .38514 .65727 .03800 Uani ? ?
H4 .09289 .46724 .60903 .03800 Uani ? ?
H5 .14209 .49056 .51711 .03800 Uani ? ?
H6 .26096 .40970 .46187 .03800 Uani ? ?
H9 .69291 .19509 .50835 .03800 Uani ? ?
H10 .73428 .11162 .44089 .03800 Uani ? ?
H11 .57853 .08689 .37262 .03800 Uani ? ?
H15 -.02324 .17559 .39187 .03800 Uani ? ?
H16 -.20225 .18716 .33049 .03800 Uani ? ?
H17 -.17527 .19069 .23495 .03800 Uani ? ?
H18 .02995 .18903 .19707 .03800 Uani ? ?
H19 .21968 .17624 .25292 .03800 Uani ? ?
H201 .77423 .49402 .71011 .03800 Uani ? ?
H202 .74172 .42899 .73709 .03800 Uani ? ?
H211 .64651 .53930 .64134 .03800 Uani ? ?
H212 .51431 .53122 .67164 .03800 Uani ? ?
H221 .45399 .39815 .64799 .03800 Uani ? ?
H222 .43990 .43281 .70466 .03800 Uani ? ?
H231 .64339 .39411 .59854 .03800 Uani ? ?
H232 .73490 .37309 .64830 .03800 Uani ? ?
H241 .55568 .47106 .77559 .03800 Uani ? ?
H242 .58888 .53748 .74804 .03800 Uani ? ?
H243 .67866 .50996 .79587 .03800 Uani ? ?
H251 .42973 .47575 .59408 .03800 Uani ? ?
H252 .56475 .48400 .56314 .03800 Uani ? ?
H253 .47617 .54401 .57490 .03800 Uani ? ?
H261 .56812 .35681 .74701 .03800 Uani ? ?
H262 .58250 .32141 .68914 .03800 Uani ? ?
H263 .44861 .32124 .72070 .03800 Uani ? ?
H271 .86647 .45793 .63149 .03800 Uani ? ?
H272 .77496 .47895 .58173 .03800 Uani ? ?
H1w .73159 .21692 .62500 .03800 Uani ? ?
H273 .86187 .41800 .57636 .03800 Uani ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c ? 0 216 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
h ? 0 272 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
n ? 0 32 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
o ? 0 20 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Ni ? 0 4 .285 1.113 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -4 -6
-2 1 -6
1 -3 -6
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni N2 76.0(3) 6_556 5_666 6_556 ?
N1 Ni N3 153.5(3) 6_556 5_666 6_556 ?
N1 Ni N1 89.2(3) 6_556 5_666 5_666 ?
N1 Ni N2 100.8(3) 6_556 5_666 5_666 ?
N1 Ni N3 97.2(3) 6_556 5_666 5_666 ?
N2 Ni N1 100.8(3) 6_556 5_666 5_666 ?
N2 Ni N2 175.6(4) 6_556 5_666 5_666 ?
N2 Ni N3 77.6(3) 6_556 5_666 6_556 ?
N2 Ni N3 105.7(3) 6_556 5_666 5_666 ?
N3 Ni N1 97.2(3) 6_556 5_666 5_666 ?
N3 Ni N2 105.7(3) 6_556 5_666 5_666 ?
N3 Ni N3 88.4(3) 6_556 5_666 5_666 ?
N1 Ni N2 76.0(3) 5_666 5_666 5_666 ?
N1 Ni N3 153.5(3) 5_666 5_666 5_666 ?
N2 Ni N3 77.6(3) 5_666 5_666 5_666 ?
Ni N1 C1 120.6(6) . . . ?
Ni N1 C7 117.7(7) . . . ?
Ni N3 C13 116.0(7) . . . ?
Ni N3 C14 123.5(7) . . . ?
C20 N4 C21 106(1) . . . ?
C20 N4 C22 113(1) . . . ?
C20 N4 C23 108(1) . . . ?
C21 N4 C22 111.3(9) . . . ?
C21 N4 C23 110(1) . . . ?
C22 N4 C23 108(1) . . . ?
N4 C20 C24 121(1) . . . ?
N4 C20 H201 117(1) . . . ?
N4 C20 H202 115(1) . . . ?
C24 C20 H201 102(1) . . . ?
C24 C20 H202 100(1) . . . ?
H201 C20 H202 99(1) . . . ?
N4 C21 C25 116(1) . . . ?
N4 C21 H211 108(1) . . . ?
N4 C21 H212 104(1) . . . ?
C25 C21 H211 115(1) . . . ?
C25 C21 H212 111(1) . . . ?
H211 C21 H212 102(1) . . . ?
N4 C22 C26 117(1) . . . ?
N4 C22 H221 106(1) . . . ?
N4 C22 H222 108(1) . . . ?
C26 C22 H221 108(1) . . . ?
C26 C22 H222 112(1) . . . ?
H221 C22 H222 106(1) . . . ?
N4 C23 C27 121(1) . . . ?
N4 C23 H231 109(1) . . . ?
N4 C23 H232 110(1) . . . ?
C27 C23 H231 105(1) . . . ?
C27 C23 H232 106(1) . . . ?
H231 C23 H232 104(1) . . . ?
C20 C24 H241 106(1) . . . ?
C20 C24 H242 104(1) . . . ?
C20 C24 H243 127(2) . . . ?
H241 C24 H242 97(2) . . . ?
H241 C24 H243 110(1) . . . ?
H242 C24 H243 109(2) . . . ?
C21 C25 H251 102(2) . . . ?
C21 C25 H252 100(2) . . . ?
C21 C25 H253 107(2) . . . ?
H251 C25 H252 110(2) . . . ?
H251 C25 H253 117(2) . . . ?
H252 C25 H253 117(2) . . . ?
C22 C26 H261 107(1) . . . ?
C22 C26 H262 113(1) . . . ?
C22 C26 H263 117(1) . . . ?
H261 C26 H262 107(1) . . . ?
H261 C26 H263 103(1) . . . ?
H262 C26 H263 108(1) . . . ?
C23 C27 H271 108(1) . . . ?
C23 C27 H272 110(2) . . . ?
C23 C27 H273 124(2) . . . ?
H271 C27 H272 103(2) . . . ?
H271 C27 H273 104(2) . . . ?
H272 C27 H273 106(2) . . . ?
N2 Ni N2 175.6(4) 6_556 5_666 5_666 ?
C1 N1 C7 120.3(8) 6_556 6_556 6_556 ?
Ni N2 C8 119.8(7) 5_666 6_556 6_556 ?
Ni N2 C12 119.3(7) 5_666 6_556 6_556 ?
C8 N2 C12 120.9(8) 6_556 6_556 6_556 ?
C13 N3 C14 119.5(8) 6_556 6_556 6_556 ?
N1 C1 C2 124.8(9) 6_556 6_556 6_556 ?
N1 C1 C6 119.5(9) 6_556 6_556 6_556 ?
C2 C1 C6 115(1) 6_556 6_556 6_556 ?
C1 C2 C3 124(1) 6_556 6_556 6_556 ?
C1 C2 H2 119(1) 6_556 6_556 6_556 ?
C3 C2 H2 117(1) 6_556 6_556 6_556 ?
C2 C3 C4 118(1) 6_556 6_556 6_556 ?
C2 C3 H3 124(1) 6_556 6_556 6_556 ?
C4 C3 H3 117(1) 6_556 6_556 6_556 ?
C3 C4 C5 122(1) 6_556 6_556 6_556 ?
C3 C4 H4 115(1) 6_556 6_556 6_556 ?
C5 C4 H4 121(1) 6_556 6_556 6_556 ?
C4 C5 C6 118(1) 6_556 6_556 6_556 ?
C4 C5 H5 113(1) 6_556 6_556 6_556 ?
C6 C5 H5 128(1) 6_556 6_556 6_556 ?
C1 C6 C5 122(1) 6_556 6_556 6_556 ?
C1 C6 H6 123(1) 6_556 6_556 6_556 ?
C5 C6 H6 115(1) 6_556 6_556 6_556 ?
N1 C7 O1 129(1) 6_556 6_556 6_556 ?
N1 C7 C8 111.0(9) 6_556 6_556 6_556 ?
O1 C7 C8 120(1) 6_556 6_556 6_556 ?
N2 C8 C7 115.1(9) 6_556 6_556 6_556 ?
N2 C8 C9 122.1(9) 6_556 6_556 6_556 ?
C7 C8 C9 123(1) 6_556 6_556 6_556 ?
C8 C9 C10 116(1) 6_556 6_556 6_556 ?
C8 C9 H9 124(1) 6_556 6_556 6_556 ?
C10 C9 H9 119(1) 6_556 6_556 6_556 ?
C9 C10 C11 121(1) 6_556 6_556 6_556 ?
C9 C10 H10 122(1) 6_556 6_556 6_556 ?
C11 C10 H10 116(1) 6_556 6_556 6_556 ?
C10 C11 C12 118(1) 6_556 6_556 6_556 ?
C10 C11 H11 121(1) 6_556 6_556 6_556 ?
C12 C11 H11 121(1) 6_556 6_556 6_556 ?
N2 C12 C11 121.0(9) 6_556 6_556 6_556 ?
N2 C12 C13 115.2(9) 6_556 6_556 6_556 ?
C11 C12 C13 123.8(9) 6_556 6_556 6_556 ?
N3 C13 O2 129(1) 6_556 6_556 6_556 ?
N3 C13 C12 111.6(8) 6_556 6_556 6_556 ?
O2 C13 C12 119(1) 6_556 6_556 6_556 ?
N3 C14 C15 118(1) 6_556 6_556 6_556 ?
N3 C14 C19 124(1) 6_556 6_556 6_556 ?
C15 C14 C19 117(1) 6_556 6_556 6_556 ?
C14 C15 C16 121(1) 6_556 6_556 6_556 ?
C14 C15 H15 124(1) 6_556 6_556 6_556 ?
C16 C15 H15 114(1) 6_556 6_556 6_556 ?
C15 C16 C17 120(1) 6_556 6_556 6_556 ?
C15 C16 H16 128(1) 6_556 6_556 6_556 ?
C17 C16 H16 112(1) 6_556 6_556 6_556 ?
C16 C17 C18 119(1) 6_556 6_556 6_556 ?
C16 C17 H17 125(1) 6_556 6_556 6_556 ?
C18 C17 H17 116(1) 6_556 6_556 6_556 ?
C17 C18 C19 122(1) 6_556 6_556 6_556 ?
C17 C18 H18 118(1) 6_556 6_556 6_556 ?
C19 C18 H18 120(1) 6_556 6_556 6_556 ?
C14 C19 C18 120(1) 6_556 6_556 6_556 ?
C14 C19 H19 121(1) 6_556 6_556 6_556 ?
C18 C19 H19 119(1) 6_556 6_556 6_556 ?
H1w O3 H1w 156(1) 2_655 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni N1 2.127(8) 5_666 6_556 ?
Ni N2 1.994(7) 5_666 6_556 ?
Ni N3 2.135(8) 5_666 6_556 ?
Ni N1 2.127(8) 5_666 5_666 ?
Ni N2 1.994(7) 5_666 5_666 ?
Ni N3 2.135(8) 5_666 5_666 ?
N4 C20 1.49(2) . . ?
N4 C21 1.52(2) . . ?
N4 C22 1.51(2) . . ?
N4 C23 1.47(2) . . ?
C20 C24 1.44(2) . . ?
C20 H201 1.00(1) . . ?
C20 H202 1.02(1) . . ?
C21 C25 1.54(3) . . ?
C21 H211 .96(1) . . ?
C21 H212 1.02(1) . . ?
C22 C26 1.42(2) . . ?
C22 H221 .98(2) . . ?
C22 H222 .95(1) . . ?
C23 C27 1.39(2) . . ?
C23 H231 .99(2) . . ?
C23 H232 1.00(1) . . ?
C24 H241 1.04(2) . . ?
C24 H242 1.05(2) . . ?
C24 H243 .87(2) . . ?
C25 H251 .96(2) . . ?
C25 H252 .96(2) . . ?
C25 H253 .88(2) . . ?
C26 H261 1.00(1) . . ?
C26 H262 .94(1) . . ?
C26 H263 .98(1) . . ?
C27 H271 1.01(2) . . ?
C27 H272 .98(2) . . ?
C27 H273 .96(2) . . ?
Ni N2 1.994(7) 5_666 6_556 ?
Ni N2 1.994(7) 5_666 5_666 ?
N1 C1 1.41(1) 6_556 6_556 ?
N1 C7 1.31(1) 6_556 6_556 ?
N2 C8 1.32(1) 6_556 6_556 ?
N2 C12 1.34(1) 6_556 6_556 ?
N3 C13 1.35(1) 6_556 6_556 ?
N3 C14 1.39(1) 6_556 6_556 ?
O1 C7 1.26(1) 6_556 6_556 ?
O2 C13 1.25(1) 6_556 6_556 ?
C1 C2 1.35(2) 6_556 6_556 ?
C1 C6 1.37(2) 6_556 6_556 ?
C2 C3 1.39(2) 6_556 6_556 ?
C2 H2 1.00(1) 6_556 6_556 ?
C3 C4 1.33(2) 6_556 6_556 ?
C3 H3 1.04(1) 6_556 6_556 ?
C4 C5 1.34(2) 6_556 6_556 ?
C4 H4 1.03(2) 6_556 6_556 ?
C5 C6 1.39(2) 6_556 6_556 ?
C5 H5 1.04(1) 6_556 6_556 ?
C6 H6 1.00(1) 6_556 6_556 ?
C7 C8 1.51(1) 6_556 6_556 ?
C8 C9 1.39(1) 6_556 6_556 ?
C9 C10 1.38(2) 6_556 6_556 ?
C9 H9 .98(1) 6_556 6_556 ?
C10 C11 1.37(2) 6_556 6_556 ?
C10 H10 1.01(1) 6_556 6_556 ?
C11 C12 1.38(2) 6_556 6_556 ?
C11 H11 1.00(1) 6_556 6_556 ?
C12 C13 1.52(1) 6_556 6_556 ?
C14 C15 1.39(2) 6_556 6_556 ?
C14 C19 1.39(2) 6_556 6_556 ?
C15 C16 1.37(2) 6_556 6_556 ?
C15 H15 .95(1) 6_556 6_556 ?
C16 C17 1.36(2) 6_556 6_556 ?
C16 H16 .95(1) 6_556 6_556 ?
C17 C18 1.36(2) 6_556 6_556 ?
C17 H17 1.00(1) 6_556 6_556 ?
C18 C19 1.38(2) 6_556 6_556 ?
C18 H18 1.00(1) 6_556 6_556 ?
C19 H19 .99(1) 6_556 6_556 ?
O3 H1w .731(2) . 2_655 ?
O3 H1w .731(2) . . ?
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
C21 N4 C20 C24 67(2) . . . . ?
C21 N4 C20 H201 -57(1) . . . . ?
C21 N4 C20 H202 -173(1) . . . . ?
C22 N4 C20 C24 -55(2) . . . . ?
C22 N4 C20 H201 -179(1) . . . . ?
C22 N4 C20 H202 65(1) . . . . ?
C23 N4 C20 C24 -175(1) . . . . ?
C23 N4 C20 H201 61(2) . . . . ?
C23 N4 C20 H202 -55(1) . . . . ?
C20 N4 C21 C25 173(1) . . . . ?
C20 N4 C21 H211 43(2) . . . . ?
C20 N4 C21 H212 -65(1) . . . . ?
C22 N4 C21 C25 -64(2) . . . . ?
C22 N4 C21 H211 166(1) . . . . ?
C22 N4 C21 H212 59(1) . . . . ?
C23 N4 C21 C25 57(2) . . . . ?
C23 N4 C21 H211 -74(2) . . . . ?
C23 N4 C21 H212 179(1) . . . . ?
C20 N4 C22 C26 -60(2) . . . . ?
C20 N4 C22 H221 -180(1) . . . . ?
C20 N4 C22 H222 68(2) . . . . ?
C21 N4 C22 C26 -179(1) . . . . ?
C21 N4 C22 H221 62(1) . . . . ?
C21 N4 C22 H222 -51(2) . . . . ?
C23 N4 C22 C26 60(2) . . . . ?
C23 N4 C22 H221 -60(1) . . . . ?
C23 N4 C22 H222 -172(1) . . . . ?
C20 N4 C23 C27 -66(2) . . . . ?
C20 N4 C23 H231 172(1) . . . . ?
C20 N4 C23 H232 58(2) . . . . ?
C21 N4 C23 C27 50(2) . . . . ?
C21 N4 C23 H231 -73(1) . . . . ?
C21 N4 C23 H232 173(1) . . . . ?
C22 N4 C23 C27 172(1) . . . . ?
C22 N4 C23 H231 49(2) . . . . ?
C22 N4 C23 H232 -65(2) . . . . ?
N4 C20 C24 H241 49(2) . . . . ?
N4 C20 C24 H242 -53(2) . . . . ?
N4 C20 C24 H243 180(2) . . . . ?
H201 C20 C24 H241 -180(1) . . . . ?
H201 C20 C24 H242 78(2) . . . . ?
H201 C20 C24 H243 -49(2) . . . . ?
H202 C20 C24 H241 -78(2) . . . . ?
H202 C20 C24 H242 -180(1) . . . . ?
H202 C20 C24 H243 53(2) . . . . ?
N4 C21 C25 H251 53(2) . . . . ?
N4 C21 C25 H252 -60(2) . . . . ?
N4 C21 C25 H253 177(1) . . . . ?
H211 C21 C25 H251 -180(1) . . . . ?
H211 C21 C25 H252 67(2) . . . . ?
H211 C21 C25 H253 -56(2) . . . . ?
H212 C21 C25 H251 -64(2) . . . . ?
H212 C21 C25 H252 -178(1) . . . . ?
H212 C21 C25 H253 60(2) . . . . ?
N4 C22 C26 H261 63(2) . . . . ?
N4 C22 C26 H262 -55(2) . . . . ?
N4 C22 C26 H263 179(1) . . . . ?
H221 C22 C26 H261 -178(1) . . . . ?
H221 C22 C26 H262 64(2) . . . . ?
H221 C22 C26 H263 -63(2) . . . . ?
H222 C22 C26 H261 -62(2) . . . . ?
H222 C22 C26 H262 179(1) . . . . ?
H222 C22 C26 H263 53(2) . . . . ?
N4 C23 C27 H271 58(2) . . . . ?
N4 C23 C27 H272 -54(2) . . . . ?
N4 C23 C27 H273 179(1) . . . . ?
H231 C23 C27 H271 -178(1) . . . . ?
H231 C23 C27 H272 70(2) . . . . ?
H231 C23 C27 H273 -57(2) . . . . ?
H232 C23 C27 H271 -68(2) . . . . ?
H232 C23 C27 H272 180(1) . . . . ?
H232 C23 C27 H273 53(2) . . . . ?
N2 Ni N2 C8 38(4) 5_666 5_666 6_556 6_556 ?
N2 Ni N2 C12 -139(4) 5_666 5_666 6_556 6_556 ?
C7 N1 C1 C2 56(2) 6_556 6_556 6_556 6_556 ?
C7 N1 C1 C6 -132(1) 6_556 6_556 6_556 6_556 ?
C1 N1 C7 O1 8(2) 6_556 6_556 6_556 6_556 ?
C1 N1 C7 C8 -172.7(9) 6_556 6_556 6_556 6_556 ?
Ni N2 C8 C7 4(1) 5_666 6_556 6_556 6_556 ?
Ni N2 C8 C9 -178.0(8) 5_666 6_556 6_556 6_556 ?
C12 N2 C8 C7 -178.9(9) 6_556 6_556 6_556 6_556 ?
C12 N2 C8 C9 0(2) 6_556 6_556 6_556 6_556 ?
Ni N2 C12 C11 178.3(8) 5_666 6_556 6_556 6_556 ?
Ni N2 C12 C13 -1(1) 5_666 6_556 6_556 6_556 ?
C8 N2 C12 C11 0(1) 6_556 6_556 6_556 6_556 ?
C8 N2 C12 C13 -178.9(9) 6_556 6_556 6_556 6_556 ?
C14 N3 C13 O2 9(2) 6_556 6_556 6_556 6_556 ?
C14 N3 C13 C12 -174.5(8) 6_556 6_556 6_556 6_556 ?
C13 N3 C14 C15 -140(1) 6_556 6_556 6_556 6_556 ?
C13 N3 C14 C19 46(1) 6_556 6_556 6_556 6_556 ?
N1 C1 C2 C3 174(1) 6_556 6_556 6_556 6_556 ?
N1 C1 C2 H2 -8(2) 6_556 6_556 6_556 6_556 ?
C6 C1 C2 C3 1(2) 6_556 6_556 6_556 6_556 ?
C6 C1 C2 H2 179(1) 6_556 6_556 6_556 6_556 ?
N1 C1 C6 C5 -171(1) 6_556 6_556 6_556 6_556 ?
N1 C1 C6 H6 5(2) 6_556 6_556 6_556 6_556 ?
C2 C1 C6 C5 2(2) 6_556 6_556 6_556 6_556 ?
C2 C1 C6 H6 178(1) 6_556 6_556 6_556 6_556 ?
C1 C2 C3 C4 1(2) 6_556 6_556 6_556 6_556 ?
C1 C2 C3 H3 173(1) 6_556 6_556 6_556 6_556 ?
H2 C2 C3 C4 -176(1) 6_556 6_556 6_556 6_556 ?
H2 C2 C3 H3 -4(2) 6_556 6_556 6_556 6_556 ?
C2 C3 C4 C5 -7(2) 6_556 6_556 6_556 6_556 ?
C2 C3 C4 H4 -169(1) 6_556 6_556 6_556 6_556 ?
H3 C3 C4 C5 -179(1) 6_556 6_556 6_556 6_556 ?
H3 C3 C4 H4 19(2) 6_556 6_556 6_556 6_556 ?
C3 C4 C5 C6 10(2) 6_556 6_556 6_556 6_556 ?
C3 C4 C5 H5 177(1) 6_556 6_556 6_556 6_556 ?
H4 C4 C5 C6 171(1) 6_556 6_556 6_556 6_556 ?
H4 C4 C5 H5 -22(2) 6_556 6_556 6_556 6_556 ?
C4 C5 C6 C1 -7(2) 6_556 6_556 6_556 6_556 ?
C4 C5 C6 H6 177(1) 6_556 6_556 6_556 6_556 ?
H5 C5 C6 C1 -172(1) 6_556 6_556 6_556 6_556 ?
H5 C5 C6 H6 11(2) 6_556 6_556 6_556 6_556 ?
N1 C7 C8 N2 2(1) 6_556 6_556 6_556 6_556 ?
N1 C7 C8 C9 -177(1) 6_556 6_556 6_556 6_556 ?
O1 C7 C8 N2 -179.2(9) 6_556 6_556 6_556 6_556 ?
O1 C7 C8 C9 3(2) 6_556 6_556 6_556 6_556 ?
N2 C8 C9 C10 1(2) 6_556 6_556 6_556 6_556 ?
N2 C8 C9 H9 177(1) 6_556 6_556 6_556 6_556 ?
C7 C8 C9 C10 179(1) 6_556 6_556 6_556 6_556 ?
C7 C8 C9 H9 -5(2) 6_556 6_556 6_556 6_556 ?
C8 C9 C10 C11 -2(2) 6_556 6_556 6_556 6_556 ?
C8 C9 C10 H10 -177(1) 6_556 6_556 6_556 6_556 ?
H9 C9 C10 C11 -178(1) 6_556 6_556 6_556 6_556 ?
H9 C9 C10 H10 7(2) 6_556 6_556 6_556 6_556 ?
C9 C10 C11 C12 2(2) 6_556 6_556 6_556 6_556 ?
C9 C10 C11 H11 -176(1) 6_556 6_556 6_556 6_556 ?
H10 C10 C11 C12 178(1) 6_556 6_556 6_556 6_556 ?
H10 C10 C11 H11 0(2) 6_556 6_556 6_556 6_556 ?
C10 C11 C12 N2 -2(2) 6_556 6_556 6_556 6_556 ?
C10 C11 C12 C13 178(1) 6_556 6_556 6_556 6_556 ?
H11 C11 C12 N2 176(1) 6_556 6_556 6_556 6_556 ?
H11 C11 C12 C13 -4(2) 6_556 6_556 6_556 6_556 ?
N2 C12 C13 N3 4(1) 6_556 6_556 6_556 6_556 ?
N2 C12 C13 O2 -178.4(9) 6_556 6_556 6_556 6_556 ?
C11 C12 C13 N3 -175(1) 6_556 6_556 6_556 6_556 ?
C11 C12 C13 O2 2(2) 6_556 6_556 6_556 6_556 ?
N3 C14 C15 C16 -173(1) 6_556 6_556 6_556 6_556 ?
N3 C14 C15 H15 9(2) 6_556 6_556 6_556 6_556 ?
C19 C14 C15 C16 2(2) 6_556 6_556 6_556 6_556 ?
C19 C14 C15 H15 -177(1) 6_556 6_556 6_556 6_556 ?
N3 C14 C19 C18 171(1) 6_556 6_556 6_556 6_556 ?
N3 C14 C19 H19 -10(2) 6_556 6_556 6_556 6_556 ?
C15 C14 C19 C18 -3(1) 6_556 6_556 6_556 6_556 ?
C15 C14 C19 H19 175(1) 6_556 6_556 6_556 6_556 ?
C14 C15 C16 C17 0(2) 6_556 6_556 6_556 6_556 ?
C14 C15 C16 H16 179(1) 6_556 6_556 6_556 6_556 ?
H15 C15 C16 C17 179(1) 6_556 6_556 6_556 6_556 ?
H15 C15 C16 H16 -2(2) 6_556 6_556 6_556 6_556 ?
C15 C16 C17 C18 0(2) 6_556 6_556 6_556 6_556 ?
C15 C16 C17 H17 -176(1) 6_556 6_556 6_556 6_556 ?
H16 C16 C17 C18 -180(1) 6_556 6_556 6_556 6_556 ?
H16 C16 C17 H17 5(2) 6_556 6_556 6_556 6_556 ?
C16 C17 C18 C19 0(2) 6_556 6_556 6_556 6_556 ?
C16 C17 C18 H18 -178(1) 6_556 6_556 6_556 6_556 ?
H17 C17 C18 C19 175(1) 6_556 6_556 6_556 6_556 ?
H17 C17 C18 H18 -2(2) 6_556 6_556 6_556 6_556 ?
C17 C18 C19 C14 3(2) 6_556 6_556 6_556 6_556 ?
C17 C18 C19 H19 -176(1) 6_556 6_556 6_556 6_556 ?
H18 C18 C19 C14 180(1) 6_556 6_556 6_556 6_556 ?
H18 C18 C19 H19 0(2) 6_556 6_556 6_556 6_556 ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
? 6.8492
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134386
