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#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/10/7201094.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_7201094
loop_
_publ_author_name
'Halder, Partha'
'Chakraborty, Biswarup'
'Banerjee, Priya Ranjan'
'Zangrando, Ennio'
'Paine, Tapan Kanti'
_publ_section_title
;
 Role of α-hydroxycarboxylic acids in the construction of
 supramolecular assemblies of nickel(ii) complexes with nitrogen donor
 coligands
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2650
_journal_paper_doi               10.1039/b904939h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C29 H31 N4 Ni O3 1+, B C24 H20 1-, 2(C2 H3 N)'
_chemical_formula_sum            'C57 H57 B N6 Ni O3'
_chemical_formula_weight         943.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.615(2)
_cell_length_b                   11.356(2)
_cell_length_c                   17.992(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2456.5(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS)'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'w/ and f/ scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13544
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.446
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13544
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                11949
_reflns_number_total             13544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904939h.txt
_cod_data_source_block           2
_cod_original_cell_volume        2456.7(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7201094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.886783(14) 0.722493(16) 0.831964(9) 0.01792(4) Uani 1 1 d . . .
N1 N 0.73279(10) 0.76924(11) 0.85466(7) 0.0211(3) Uani 1 1 d . . .
N2 N 0.85599(10) 0.87839(11) 0.76984(7) 0.0183(2) Uani 1 1 d . . .
N3 N 1.02697(9) 0.73262(13) 0.78734(6) 0.0213(2) Uani 1 1 d . . .
N4 N 0.79084(11) 0.64588(11) 0.72598(7) 0.0212(3) Uani 1 1 d . . .
C1 C 0.66552(12) 0.70684(15) 0.88583(8) 0.0247(3) Uani 1 1 d . . .
C2 C 0.56425(13) 0.75256(15) 0.88871(9) 0.0293(4) Uani 1 1 d . . .
H2 H 0.5203 0.7095 0.9138 0.035 Uiso 1 1 calc R . .
C3 C 0.52793(14) 0.86012(16) 0.85521(10) 0.0314(4) Uani 1 1 d . . .
H3 H 0.4580 0.8908 0.8555 0.038 Uiso 1 1 calc R . .
C4 C 0.59527(13) 0.92279(15) 0.82101(9) 0.0274(3) Uani 1 1 d . . .
H4 H 0.5713 0.9959 0.7959 0.033 Uiso 1 1 calc R . .
C5 C 0.69804(12) 0.87666(14) 0.82417(8) 0.0217(3) Uani 1 1 d . . .
C6 C 1.05034(12) 0.84644(14) 0.77638(8) 0.0209(3) Uani 1 1 d . . .
C7 C 1.14606(13) 0.88076(16) 0.75940(9) 0.0279(3) Uani 1 1 d . . .
H7 H 1.1606 0.9614 0.7523 0.033 Uiso 1 1 calc R . .
C8 C 1.21970(14) 0.79374(19) 0.75308(10) 0.0324(4) Uani 1 1 d . . .
H8 H 1.2877 0.8142 0.7439 0.039 Uiso 1 1 calc R . .
C9 C 1.19368(15) 0.67743(18) 0.76013(10) 0.0341(4) Uani 1 1 d . . .
H9 H 1.2426 0.6172 0.7539 0.041 Uiso 1 1 calc R . .
C10 C 1.09602(14) 0.64771(15) 0.77634(9) 0.0274(3) Uani 1 1 d . . .
C11 C 0.75923(11) 0.72835(17) 0.66918(7) 0.0202(3) Uani 1 1 d . . .
C12 C 0.69267(12) 0.70248(15) 0.59459(8) 0.0259(4) Uani 1 1 d . . .
H12 H 0.6697 0.7630 0.5566 0.031 Uiso 1 1 calc R . .
C13 C 0.65989(14) 0.58690(17) 0.57602(9) 0.0327(4) Uani 1 1 d . . .
H13 H 0.6158 0.5664 0.5248 0.039 Uiso 1 1 calc R . .
C14 C 0.69244(15) 0.50281(16) 0.63302(9) 0.0319(4) Uani 1 1 d . . .
H14 H 0.6711 0.4231 0.6212 0.038 Uiso 1 1 calc R . .
C15 C 0.75652(14) 0.53319(14) 0.70819(9) 0.0259(3) Uani 1 1 d . . .
C16 C 0.78056(12) 0.95090(13) 0.79985(9) 0.0216(3) Uani 1 1 d . . .
H16A H 0.7400 1.0068 0.7589 0.026 Uiso 1 1 calc R . .
H16B H 0.8251 0.9973 0.8451 0.026 Uiso 1 1 calc R . .
C17 C 0.96624(12) 0.93593(13) 0.78396(8) 0.0203(3) Uani 1 1 d . . .
H17A H 0.9903 0.9707 0.8369 0.024 Uiso 1 1 calc R . .
H17B H 0.9606 1.0000 0.7457 0.024 Uiso 1 1 calc R . .
C18 C 0.80727(13) 0.85016(14) 0.68580(8) 0.0228(3) Uani 1 1 d . . .
H18A H 0.8657 0.8596 0.6599 0.027 Uiso 1 1 calc R . .
H18B H 0.7479 0.9080 0.6623 0.027 Uiso 1 1 calc R . .
C20 C 1.06151(16) 0.52175(16) 0.77834(11) 0.0344(4) Uani 1 1 d . . .
H19A H 1.0014 0.5036 0.7306 0.052 Uiso 1 1 calc R . .
H19B H 1.0354 0.5091 0.8238 0.052 Uiso 1 1 calc R . .
H19C H 1.1252 0.4702 0.7819 0.052 Uiso 1 1 calc R . .
C19 C 0.69970(14) 0.58578(16) 0.91728(10) 0.0310(4) Uani 1 1 d . . .
H20A H 0.7806 0.5831 0.9406 0.046 Uiso 1 1 calc R . .
H20B H 0.6771 0.5283 0.8748 0.046 Uiso 1 1 calc R . .
H20C H 0.6637 0.5668 0.9570 0.046 Uiso 1 1 calc R . .
C21 C 0.78551(17) 0.44018(16) 0.76938(10) 0.0383(4) Uani 1 1 d . . .
H21A H 0.8296 0.4748 0.8190 0.057 Uiso 1 1 calc R . .
H21B H 0.8289 0.3783 0.7540 0.057 Uiso 1 1 calc R . .
H21C H 0.7172 0.4062 0.7754 0.057 Uiso 1 1 calc R . .
O1 O 0.97961(9) 0.81241(10) 0.93690(6) 0.0211(2) Uani 1 1 d . . .
H1 H 0.9802(14) 0.8824(18) 0.9487(10) 0.025 Uiso 1 1 d . . .
O2 O 0.94773(9) 0.59009(9) 0.90910(6) 0.0218(2) Uani 1 1 d . . .
O3 O 1.03226(9) 0.53657(10) 1.03212(6) 0.0278(2) Uani 1 1 d . . .
C22 C 1.00150(12) 0.61169(13) 0.97934(8) 0.0194(3) Uani 1 1 d . . .
C23 C 1.03255(12) 0.74039(13) 1.00226(8) 0.0200(3) Uani 1 1 d . . .
H23 H 1.0037 0.7621 1.0464 0.024 Uiso 1 1 calc R . .
C24 C 1.15853(12) 0.75480(12) 1.02861(8) 0.0216(3) Uani 1 1 d . . .
C25 C 1.21947(12) 0.72878(16) 1.10520(8) 0.0264(3) Uani 1 1 d . . .
H25 H 1.1820 0.7056 1.1414 0.032 Uiso 1 1 calc R . .
C26 C 1.33469(14) 0.73647(16) 1.12903(10) 0.0342(4) Uani 1 1 d . . .
H26 H 1.3758 0.7176 1.1812 0.041 Uiso 1 1 calc R . .
C27 C 1.38979(14) 0.77147(17) 1.07708(11) 0.0385(4) Uani 1 1 d . . .
H27 H 1.4686 0.7768 1.0934 0.046 Uiso 1 1 calc R . .
C28 C 1.32953(15) 0.79863(18) 1.00141(11) 0.0370(4) Uani 1 1 d . . .
H28 H 1.3670 0.8231 0.9655 0.044 Uiso 1 1 calc R . .
C29 C 1.21446(13) 0.79035(16) 0.97734(9) 0.0285(3) Uani 1 1 d . . .
H29 H 1.1737 0.8093 0.9251 0.034 Uiso 1 1 calc R . .
B1 B 0.26702(14) 0.24762(15) 0.65313(10) 0.0253(4) Uani 1 1 d . . .
C30 C 0.33564(13) 0.37319(15) 0.66987(10) 0.0275(3) Uani 1 1 d . . .
C35 C 0.34948(17) 0.44130(19) 0.60857(12) 0.0418(5) Uani 1 1 d . . .
H35 H 0.3179 0.4134 0.5568 0.050 Uiso 1 1 calc R . .
C34 C 0.40667(19) 0.5472(2) 0.61932(14) 0.0510(6) Uani 1 1 d . . .
H34 H 0.4126 0.5903 0.5755 0.061 Uiso 1 1 calc R . .
C33 C 0.45506(16) 0.59003(18) 0.69376(13) 0.0469(5) Uani 1 1 d . . .
H33 H 0.4950 0.6622 0.7019 0.056 Uiso 1 1 calc R . .
C32 C 0.44414(14) 0.52577(17) 0.75603(12) 0.0396(4) Uani 1 1 d . . .
H32 H 0.4767 0.5540 0.8076 0.047 Uiso 1 1 calc R . .
C31 C 0.38562(13) 0.41948(16) 0.74386(10) 0.0305(4) Uani 1 1 d . . .
H31 H 0.3797 0.3770 0.7879 0.037 Uiso 1 1 calc R . .
C36 C 0.23220(12) 0.20869(15) 0.73096(8) 0.0244(3) Uani 1 1 d . . .
C37 C 0.31240(14) 0.16018(16) 0.79627(9) 0.0308(4) Uani 1 1 d . . .
H37 H 0.3851 0.1461 0.7931 0.037 Uiso 1 1 calc R . .
C38 C 0.28970(15) 0.13192(18) 0.86529(10) 0.0366(4) Uani 1 1 d . . .
H38 H 0.3466 0.0999 0.9079 0.044 Uiso 1 1 calc R . .
C39 C 0.18514(16) 0.15030(17) 0.87174(10) 0.0380(4) Uani 1 1 d . . .
H39 H 0.1694 0.1316 0.9188 0.046 Uiso 1 1 calc R . .
C40 C 0.10302(15) 0.19639(15) 0.80893(10) 0.0321(4) Uani 1 1 d . . .
H40 H 0.0304 0.2091 0.8127 0.039 Uiso 1 1 calc R . .
C41 C 0.12688(12) 0.22429(18) 0.74006(8) 0.0264(3) Uani 1 1 d . . .
H41 H 0.0690 0.2552 0.6976 0.032 Uiso 1 1 calc R . .
C42 C 0.15650(13) 0.27006(14) 0.57728(9) 0.0252(3) Uani 1 1 d . . .
C43 C 0.08573(15) 0.36590(16) 0.57733(10) 0.0332(4) Uani 1 1 d . . .
H43 H 0.1036 0.4164 0.6215 0.040 Uiso 1 1 calc R . .
C44 C -0.00895(17) 0.38989(18) 0.51579(11) 0.0432(5) Uani 1 1 d . . .
H44 H -0.0564 0.4532 0.5193 0.052 Uiso 1 1 calc R . .
C45 C -0.03408(17) 0.32066(19) 0.44880(11) 0.0429(5) Uani 1 1 d . . .
H45 H -0.0978 0.3374 0.4059 0.051 Uiso 1 1 calc R . .
C46 C 0.03433(13) 0.2278(2) 0.44542(8) 0.0341(4) Uani 1 1 d . . .
H46 H 0.0184 0.1807 0.3997 0.041 Uiso 1 1 calc R . .
C47 C 0.12731(13) 0.20262(15) 0.50916(9) 0.0272(4) Uani 1 1 d . . .
H47 H 0.1724 0.1370 0.5060 0.033 Uiso 1 1 calc R . .
C48 C 0.34602(13) 0.14167(15) 0.63649(9) 0.0257(3) Uani 1 1 d . . .
C49 C 0.30753(15) 0.02484(16) 0.62628(10) 0.0316(4) Uani 1 1 d . . .
H49 H 0.2339 0.0094 0.6272 0.038 Uiso 1 1 calc R . .
C50 C 0.37090(18) -0.06860(18) 0.61501(11) 0.0382(4) Uani 1 1 d . . .
H50 H 0.3406 -0.1459 0.6083 0.046 Uiso 1 1 calc R . .
C51 C 0.47850(16) -0.04976(19) 0.61341(10) 0.0402(5) Uani 1 1 d . . .
H51 H 0.5225 -0.1134 0.6053 0.048 Uiso 1 1 calc R . .
C52 C 0.52064(15) 0.0629(2) 0.62384(10) 0.0395(5) Uani 1 1 d . . .
H52 H 0.5948 0.0769 0.6236 0.047 Uiso 1 1 calc R . .
C53 C 0.45542(14) 0.15717(17) 0.63482(9) 0.0317(4) Uani 1 1 d . . .
H53 H 0.4864 0.2341 0.6414 0.038 Uiso 1 1 calc R . .
N5 N 0.80423(16) 0.17695(17) 0.67074(12) 0.0545(5) Uani 1 1 d . . .
C54 C 0.83286(17) 0.14972(18) 0.62021(12) 0.0413(5) Uani 1 1 d . . .
C55 C 0.8746(3) 0.1108(3) 0.55752(16) 0.0848(10) Uani 1 1 d . . .
H55A H 0.8693 0.0248 0.5532 0.127 Uiso 1 1 calc R . .
H55B H 0.9525 0.1347 0.5687 0.127 Uiso 1 1 calc R . .
H55C H 0.8303 0.1465 0.5083 0.127 Uiso 1 1 calc R . .
N6 N 0.45371(18) 0.51012(19) 0.96726(13) 0.0613(5) Uani 1 1 d . . .
C56 C 0.3693(2) 0.48817(19) 0.96598(12) 0.0443(5) Uani 1 1 d . . .
C57 C 0.25361(19) 0.4583(2) 0.96803(13) 0.0593(6) Uani 1 1 d . . .
H57A H 0.2288 0.3850 0.9392 0.089 Uiso 1 1 calc R . .
H57B H 0.2026 0.5222 0.9440 0.089 Uiso 1 1 calc R . .
H57C H 0.2543 0.4481 1.0223 0.089 Uiso 1 1 calc 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'
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'
B B 0.0013 0.0007 '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
O2 Ni N2 166.70(5) . . ?
O2 Ni N4 107.86(5) . . ?
N2 Ni N4 84.38(5) . . ?
O2 Ni O1 76.07(5) . . ?
N2 Ni O1 91.79(5) . . ?
N4 Ni O1 175.97(5) . . ?
O2 Ni N3 96.33(5) . . ?
N2 Ni N3 78.11(5) . . ?
N4 Ni N3 89.78(5) . . ?
O1 Ni N3 90.66(5) . . ?
O2 Ni N1 103.17(5) . . ?
N2 Ni N1 81.93(5) . . ?
N4 Ni N1 88.26(5) . . ?
O1 Ni N1 89.96(5) . . ?
N3 Ni N1 160.04(5) . . ?
C1 N1 C5 118.25(13) . . ?
C1 N1 Ni 131.37(11) . . ?
C5 N1 Ni 110.05(10) . . ?
C16 N2 C18 112.24(11) . . ?
C16 N2 C17 111.40(11) . . ?
C18 N2 C17 110.26(11) . . ?
C16 N2 Ni 108.42(9) . . ?
C18 N2 Ni 108.53(9) . . ?
C17 N2 Ni 105.72(9) . . ?
C6 N3 C10 118.73(14) . . ?
C6 N3 Ni 110.17(10) . . ?
C10 N3 Ni 130.80(12) . . ?
C11 N4 C15 118.29(13) . . ?
C11 N4 Ni 110.72(11) . . ?
C15 N4 Ni 130.98(11) . . ?
N1 C1 C2 121.19(15) . . ?
N1 C1 C19 119.50(14) . . ?
C2 C1 C19 119.30(14) . . ?
C3 C2 C1 120.06(15) . . ?
C2 C3 C4 118.80(16) . . ?
C5 C4 C3 118.67(16) . . ?
N1 C5 C4 122.82(15) . . ?
N1 C5 C16 117.05(13) . . ?
C4 C5 C16 119.89(14) . . ?
N3 C6 C7 122.87(15) . . ?
N3 C6 C17 116.17(13) . . ?
C7 C6 C17 120.96(14) . . ?
C8 C7 C6 117.89(17) . . ?
C9 C8 C7 119.53(16) . . ?
C8 C9 C10 120.23(16) . . ?
N3 C10 C9 120.53(16) . . ?
N3 C10 C20 118.15(15) . . ?
C9 C10 C20 121.26(15) . . ?
N4 C11 C12 122.64(16) . . ?
N4 C11 C18 118.51(12) . . ?
C12 C11 C18 118.59(14) . . ?
C11 C12 C13 118.98(16) . . ?
C14 C13 C12 118.66(15) . . ?
C13 C14 C15 120.56(16) . . ?
N4 C15 C14 120.82(15) . . ?
N4 C15 C21 120.32(14) . . ?
C14 C15 C21 118.85(15) . . ?
N2 C16 C5 111.88(12) . . ?
N2 C17 C6 109.65(12) . . ?
N2 C18 C11 114.77(12) . . ?
C23 O1 Ni 116.54(9) . . ?
C22 O2 Ni 121.10(10) . . ?
O3 C22 O2 125.26(14) . . ?
O3 C22 C23 116.78(12) . . ?
O2 C22 C23 117.95(13) . . ?
O1 C23 C24 112.33(12) . . ?
O1 C23 C22 107.90(11) . . ?
C24 C23 C22 110.04(12) . . ?
C29 C24 C25 118.88(14) . . ?
C29 C24 C23 121.30(13) . . ?
C25 C24 C23 119.80(14) . . ?
C26 C25 C24 120.36(15) . . ?
C27 C26 C25 120.23(15) . . ?
C28 C27 C26 119.52(15) . . ?
C27 C28 C29 120.36(18) . . ?
C24 C29 C28 120.64(16) . . ?
C48 B1 C30 110.62(13) . . ?
C48 B1 C42 111.66(12) . . ?
C30 B1 C42 106.45(13) . . ?
C48 B1 C36 106.85(13) . . ?
C30 B1 C36 109.69(13) . . ?
C42 B1 C36 111.60(13) . . ?
C31 C30 C35 114.59(16) . . ?
C31 C30 B1 124.22(15) . . ?
C35 C30 B1 121.18(15) . . ?
C34 C35 C30 123.6(2) . . ?
C33 C34 C35 120.0(2) . . ?
C32 C33 C34 118.54(19) . . ?
C33 C32 C31 120.54(18) . . ?
C30 C31 C32 122.75(18) . . ?
C41 C36 C37 114.80(14) . . ?
C41 C36 B1 124.89(14) . . ?
C37 C36 B1 120.25(13) . . ?
C38 C37 C36 122.91(16) . . ?
C39 C38 C37 120.10(17) . . ?
C38 C39 C40 119.26(16) . . ?
C39 C40 C41 120.06(16) . . ?
C40 C41 C36 122.86(15) . . ?
C47 C42 C43 115.18(14) . . ?
C47 C42 B1 125.01(15) . . ?
C43 C42 B1 119.77(14) . . ?
C44 C43 C42 122.96(17) . . ?
C43 C44 C45 119.67(18) . . ?
C46 C45 C44 119.30(17) . . ?
C45 C46 C47 120.12(17) . . ?
C42 C47 C46 122.69(17) . . ?
C53 C48 C49 114.80(16) . . ?
C53 C48 B1 124.52(15) . . ?
C49 C48 B1 120.62(14) . . ?
C50 C49 C48 123.53(18) . . ?
C49 C50 C51 120.00(19) . . ?
C52 C51 C50 118.81(18) . . ?
C51 C52 C53 120.71(18) . . ?
C52 C53 C48 122.14(18) . . ?
N5 C54 C55 177.0(3) . . ?
N6 C56 C57 177.5(2) . . ?
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 O2 2.0328(11) . ?
Ni N2 2.0669(12) . ?
Ni N4 2.1121(13) . ?
Ni O1 2.1541(12) . ?
Ni N3 2.1552(12) . ?
Ni N1 2.1685(13) . ?
N1 C1 1.3510(19) . ?
N1 C5 1.355(2) . ?
N2 C16 1.4785(19) . ?
N2 C18 1.4847(18) . ?
N2 C17 1.4872(19) . ?
N3 C6 1.353(2) . ?
N3 C10 1.354(2) . ?
N4 C11 1.354(2) . ?
N4 C15 1.358(2) . ?
C1 C2 1.394(2) . ?
C1 C19 1.500(2) . ?
C2 C3 1.378(3) . ?
C3 C4 1.387(2) . ?
C4 C5 1.383(2) . ?
C5 C16 1.504(2) . ?
C6 C7 1.388(2) . ?
C6 C17 1.505(2) . ?
C7 C8 1.384(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.391(3) . ?
C10 C20 1.499(2) . ?
C11 C12 1.3820(19) . ?
C11 C18 1.504(2) . ?
C12 C13 1.386(2) . ?
C13 C14 1.370(3) . ?
C14 C15 1.393(2) . ?
C15 C21 1.489(2) . ?
O1 C23 1.4221(17) . ?
O2 C22 1.2643(17) . ?
O3 C22 1.2478(18) . ?
C22 C23 1.537(2) . ?
C23 C24 1.524(2) . ?
C24 C29 1.381(2) . ?
C24 C25 1.3914(19) . ?
C25 C26 1.388(2) . ?
C26 C27 1.381(3) . ?
C27 C28 1.378(3) . ?
C28 C29 1.387(2) . ?
B1 C48 1.647(2) . ?
B1 C30 1.648(2) . ?
B1 C42 1.649(2) . ?
B1 C36 1.650(2) . ?
C30 C31 1.392(2) . ?
C30 C35 1.401(3) . ?
C35 C34 1.385(3) . ?
C34 C33 1.381(3) . ?
C33 C32 1.378(3) . ?
C32 C31 1.397(2) . ?
C36 C41 1.398(2) . ?
C36 C37 1.410(2) . ?
C37 C38 1.394(2) . ?
C38 C39 1.375(3) . ?
C39 C40 1.384(3) . ?
C40 C41 1.397(2) . ?
C42 C47 1.397(2) . ?
C42 C43 1.408(2) . ?
C43 C44 1.388(2) . ?
C44 C45 1.393(3) . ?
C45 C46 1.376(3) . ?
C46 C47 1.399(2) . ?
C48 C53 1.401(2) . ?
C48 C49 1.406(2) . ?
C49 C50 1.380(3) . ?
C50 C51 1.383(3) . ?
C51 C52 1.377(3) . ?
C52 C53 1.400(3) . ?
N5 C54 1.119(3) . ?
C54 C55 1.451(3) . ?
N6 C56 1.087(3) . ?
C56 C57 1.510(3) . ?
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
O1 H1 O3 0.82(2) 1.80(2) 2.6200(16) 174.4(18) 2_757
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
O2 Ni N1 C1 -24.17(13) . . . . ?
N2 Ni N1 C1 168.33(13) . . . . ?
N4 Ni N1 C1 83.76(12) . . . . ?
O1 Ni N1 C1 -99.85(12) . . . . ?
N3 Ni N1 C1 168.34(12) . . . . ?
O2 Ni N1 C5 162.74(9) . . . . ?
N2 Ni N1 C5 -4.76(9) . . . . ?
N4 Ni N1 C5 -89.33(10) . . . . ?
O1 Ni N1 C5 87.06(10) . . . . ?
N3 Ni N1 C5 -4.75(19) . . . . ?
O2 Ni N2 C16 -91.9(2) . . . . ?
N4 Ni N2 C16 110.70(9) . . . . ?
O1 Ni N2 C16 -68.03(9) . . . . ?
N3 Ni N2 C16 -158.33(9) . . . . ?
N1 Ni N2 C16 21.67(9) . . . . ?
O2 Ni N2 C18 145.90(18) . . . . ?
N4 Ni N2 C18 -11.46(9) . . . . ?
O1 Ni N2 C18 169.80(9) . . . . ?
N3 Ni N2 C18 79.51(10) . . . . ?
N1 Ni N2 C18 -100.49(10) . . . . ?
O2 Ni N2 C17 27.6(2) . . . . ?
N4 Ni N2 C17 -129.74(9) . . . . ?
O1 Ni N2 C17 51.52(9) . . . . ?
N3 Ni N2 C17 -38.77(9) . . . . ?
N1 Ni N2 C17 141.22(9) . . . . ?
O2 Ni N3 C6 -139.92(9) . . . . ?
N2 Ni N3 C6 27.83(9) . . . . ?
N4 Ni N3 C6 112.13(9) . . . . ?
O1 Ni N3 C6 -63.86(9) . . . . ?
N1 Ni N3 C6 27.83(18) . . . . ?
O2 Ni N3 C10 33.64(13) . . . . ?
N2 Ni N3 C10 -158.60(13) . . . . ?
N4 Ni N3 C10 -74.30(13) . . . . ?
O1 Ni N3 C10 109.71(12) . . . . ?
N1 Ni N3 C10 -158.61(13) . . . . ?
O2 Ni N4 C11 -172.40(9) . . . . ?
N2 Ni N4 C11 2.26(10) . . . . ?
O1 Ni N4 C11 20.5(8) . . . . ?
N3 Ni N4 C11 -75.81(10) . . . . ?
N1 Ni N4 C11 84.32(10) . . . . ?
O2 Ni N4 C15 9.09(15) . . . . ?
N2 Ni N4 C15 -176.25(15) . . . . ?
O1 Ni N4 C15 -158.0(6) . . . . ?
N3 Ni N4 C15 105.68(15) . . . . ?
N1 Ni N4 C15 -94.19(15) . . . . ?
C5 N1 C1 C2 -1.7(2) . . . . ?
Ni N1 C1 C2 -174.37(11) . . . . ?
C5 N1 C1 C19 177.68(13) . . . . ?
Ni N1 C1 C19 5.1(2) . . . . ?
N1 C1 C2 C3 4.0(2) . . . . ?
C19 C1 C2 C3 -175.46(15) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C2 C3 C4 C5 -2.2(2) . . . . ?
C1 N1 C5 C4 -2.5(2) . . . . ?
Ni N1 C5 C4 171.58(12) . . . . ?
C1 N1 C5 C16 171.92(12) . . . . ?
Ni N1 C5 C16 -13.97(15) . . . . ?
C3 C4 C5 N1 4.5(2) . . . . ?
C3 C4 C5 C16 -169.78(14) . . . . ?
C10 N3 C6 C7 -4.4(2) . . . . ?
Ni N3 C6 C7 170.00(11) . . . . ?
C10 N3 C6 C17 175.83(12) . . . . ?
Ni N3 C6 C17 -9.73(14) . . . . ?
N3 C6 C7 C8 0.4(2) . . . . ?
C17 C6 C7 C8 -179.84(14) . . . . ?
C6 C7 C8 C9 2.9(3) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C6 N3 C10 C9 5.0(2) . . . . ?
Ni N3 C10 C9 -168.08(11) . . . . ?
C6 N3 C10 C20 -172.11(14) . . . . ?
Ni N3 C10 C20 14.8(2) . . . . ?
C8 C9 C10 N3 -1.7(3) . . . . ?
C8 C9 C10 C20 175.32(17) . . . . ?
C15 N4 C11 C12 0.8(2) . . . . ?
Ni N4 C11 C12 -177.91(11) . . . . ?
C15 N4 C11 C18 -173.22(14) . . . . ?
Ni N4 C11 C18 8.06(16) . . . . ?
N4 C11 C12 C13 -2.3(2) . . . . ?
C18 C11 C12 C13 171.70(15) . . . . ?
C11 C12 C13 C14 1.6(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C11 N4 C15 C14 1.3(2) . . . . ?
Ni N4 C15 C14 179.76(12) . . . . ?
C11 N4 C15 C21 -177.69(15) . . . . ?
Ni N4 C15 C21 0.7(2) . . . . ?
C13 C14 C15 N4 -2.0(3) . . . . ?
C13 C14 C15 C21 177.07(17) . . . . ?
C18 N2 C16 C5 84.96(15) . . . . ?
C17 N2 C16 C5 -150.84(12) . . . . ?
Ni N2 C16 C5 -34.91(13) . . . . ?
N1 C5 C16 N2 33.61(17) . . . . ?
C4 C5 C16 N2 -151.78(13) . . . . ?
C16 N2 C17 C6 162.41(11) . . . . ?
C18 N2 C17 C6 -72.29(14) . . . . ?
Ni N2 C17 C6 44.84(12) . . . . ?
N3 C6 C17 N2 -23.22(16) . . . . ?
C7 C6 C17 N2 157.04(13) . . . . ?
C16 N2 C18 C11 -101.06(15) . . . . ?
C17 N2 C18 C11 134.11(13) . . . . ?
Ni N2 C18 C11 18.75(15) . . . . ?
N4 C11 C18 N2 -18.72(19) . . . . ?
C12 C11 C18 N2 167.00(12) . . . . ?
O2 Ni O1 C23 -0.10(9) . . . . ?
N2 Ni O1 C23 -174.59(10) . . . . ?
N4 Ni O1 C23 167.3(7) . . . . ?
N3 Ni O1 C23 -96.47(10) . . . . ?
N1 Ni O1 C23 103.48(10) . . . . ?
N2 Ni O2 C22 29.1(3) . . . . ?
N4 Ni O2 C22 -174.64(11) . . . . ?
O1 Ni O2 C22 4.44(11) . . . . ?
N3 Ni O2 C22 93.54(11) . . . . ?
N1 Ni O2 C22 -82.19(11) . . . . ?
Ni O2 C22 O3 172.58(11) . . . . ?
Ni O2 C22 C23 -7.77(18) . . . . ?
Ni O1 C23 C24 118.35(11) . . . . ?
Ni O1 C23 C22 -3.12(14) . . . . ?
O3 C22 C23 O1 -173.50(13) . . . . ?
O2 C22 C23 O1 6.81(18) . . . . ?
O3 C22 C23 C24 63.62(17) . . . . ?
O2 C22 C23 C24 -116.07(14) . . . . ?
O1 C23 C24 C29 -25.87(19) . . . . ?
C22 C23 C24 C29 94.36(16) . . . . ?
O1 C23 C24 C25 155.89(14) . . . . ?
C22 C23 C24 C25 -83.87(17) . . . . ?
C29 C24 C25 C26 -1.2(2) . . . . ?
C23 C24 C25 C26 177.11(15) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C25 C24 C29 C28 0.8(3) . . . . ?
C23 C24 C29 C28 -177.46(16) . . . . ?
C27 C28 C29 C24 0.0(3) . . . . ?
C48 B1 C30 C31 -99.51(18) . . . . ?
C42 B1 C30 C31 139.00(16) . . . . ?
C36 B1 C30 C31 18.1(2) . . . . ?
C48 B1 C30 C35 79.30(19) . . . . ?
C42 B1 C30 C35 -42.2(2) . . . . ?
C36 B1 C30 C35 -163.08(16) . . . . ?
C31 C30 C35 C34 -0.8(3) . . . . ?
B1 C30 C35 C34 -179.75(18) . . . . ?
C30 C35 C34 C33 0.9(3) . . . . ?
C35 C34 C33 C32 -0.5(3) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
C35 C30 C31 C32 0.5(2) . . . . ?
B1 C30 C31 C32 179.37(15) . . . . ?
C33 C32 C31 C30 -0.2(3) . . . . ?
C48 B1 C36 C41 -139.51(17) . . . . ?
C30 B1 C36 C41 100.54(18) . . . . ?
C42 B1 C36 C41 -17.2(2) . . . . ?
C48 B1 C36 C37 43.4(2) . . . . ?
C30 B1 C36 C37 -76.59(19) . . . . ?
C42 B1 C36 C37 165.69(15) . . . . ?
C41 C36 C37 C38 -1.2(3) . . . . ?
B1 C36 C37 C38 176.20(16) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C40 0.4(3) . . . . ?
C38 C39 C40 C41 -0.3(3) . . . . ?
C39 C40 C41 C36 -0.5(3) . . . . ?
C37 C36 C41 C40 1.2(3) . . . . ?
B1 C36 C41 C40 -176.04(16) . . . . ?
C48 B1 C42 C47 4.7(2) . . . . ?
C30 B1 C42 C47 125.55(16) . . . . ?
C36 B1 C42 C47 -114.79(17) . . . . ?
C48 B1 C42 C43 -172.91(15) . . . . ?
C30 B1 C42 C43 -52.08(19) . . . . ?
C36 B1 C42 C43 67.57(19) . . . . ?
C47 C42 C43 C44 2.5(3) . . . . ?
B1 C42 C43 C44 -179.68(17) . . . . ?
C42 C43 C44 C45 -3.1(3) . . . . ?
C43 C44 C45 C46 1.4(3) . . . . ?
C44 C45 C46 C47 0.8(3) . . . . ?
C43 C42 C47 C46 -0.2(2) . . . . ?
B1 C42 C47 C46 -177.92(15) . . . . ?
C45 C46 C47 C42 -1.4(3) . . . . ?
C30 B1 C48 C53 -1.5(2) . . . . ?
C42 B1 C48 C53 116.82(16) . . . . ?
C36 B1 C48 C53 -120.89(16) . . . . ?
C30 B1 C48 C49 175.40(15) . . . . ?
C42 B1 C48 C49 -66.24(19) . . . . ?
C36 B1 C48 C49 56.05(18) . . . . ?
C53 C48 C49 C50 -0.3(2) . . . . ?
B1 C48 C49 C50 -177.55(15) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C51 C52 C53 C48 0.6(3) . . . . ?
C49 C48 C53 C52 0.0(2) . . . . ?
B1 C48 C53 C52 177.07(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353936
