#------------------------------------------------------------------------------
#$Date: 2025-08-19 14:52:15 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/07/2210728.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_2210728
loop_
_publ_author_name
'Qian Yang'
'Li Zhang'
'Duan-Jun Xu'
_publ_section_title
;Aqua(2,4-dihydroxybenzoato-κO¹)bis(1,10-phenanthroline-κ²N,N')nickel(II)
 2,4-dihydroxybenzoate monohydrate
;
_journal_coeditor_code           NG2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2678
_journal_page_last               m2680
_journal_paper_doi               10.1107/S160053680603772X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ni (C7 H5 O4) (C12 H8 N2)2 (H2 O)] (C7 H5 O4), H2 O'
_chemical_formula_moiety         'C31 H23 N4 Ni O5 +, C7 H5 O4 -, H2 O'
_chemical_formula_sum            'C38 H30 N4 Ni O10'
_chemical_formula_weight         761.37
_chemical_name_systematic
;Aqua(2,4-dihydroxybenzoato-\kO¹)bis(1,10-phenanthroline-κ²N,N')nickel(II)
2,4-dihydroxybenzoate
 monohydrate
;
_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                118.829(14)
_cell_angle_beta                 90.106(14)
_cell_angle_gamma                116.327(13)
_cell_formula_units_Z            2
_cell_length_a                   12.347(4)
_cell_length_b                   13.408(6)
_cell_length_c                   13.578(6)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      3.0
_cell_volume                     1697.1(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.026
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16731
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                5990
_reflns_number_total             7612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2097.cif
_cod_data_source_block           I
_cod_database_code               2210728
_cod_database_fobs_code          2210728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni Ni 0.311102(19) 0.56630(2) 0.756762(19) 0.03817(8) Uani d . 1
O O1 0.25627(12) 0.39229(12) 0.59853(11) 0.0489(3) Uani d . 1
O O2 0.15371(14) 0.23226(13) 0.63157(12) 0.0607(4) Uani d . 1
O O9 0.24175(16) 0.45999(15) 0.83154(13) 0.0703(4) Uani d . 1
H H9A 0.1971 0.3665 0.7709 0.114(10) Uiso d R 1
H H9B 0.2378 0.4765 0.9084 0.093(9) Uiso d R 1
O O3 0.27797(14) 0.34334(13) 0.39826(13) 0.0608(4) Uani d . 1
H H3 0.2801 0.3856 0.4817 0.091 Uiso d R 1
O O1W 0.97228(17) 0.33608(15) 0.97300(14) 0.0766(5) Uani d . 1
H H1A 0.9310 0.3408 0.9142 0.092(9) Uiso d R 1
H H1B 1.0556 0.3943 0.9896 0.087(9) Uiso d R 1
O O4 0.09673(16) -0.09748(15) 0.08634(12) 0.0712(4) Uani d . 1
H H4 0.0701 -0.1802 0.0714 0.107 Uiso d R 1
O O5 0.78510(16) 0.47694(17) 0.95945(13) 0.0817(5) Uani d . 1
O O6 0.80850(16) 0.31543(19) 0.82086(15) 0.0831(5) Uani d . 1
O O7 0.62476(17) 0.11133(17) 0.65295(13) 0.0766(5) Uani d . 1
H H7 0.7092 0.1768 0.7026 0.115 Uiso d R 1
O O8 0.22723(16) 0.06702(17) 0.62990(16) 0.0855(6) Uani d . 1
H H8 0.1958 0.1252 0.6537 0.128 Uiso d R 1
N N1 0.49046(14) 0.60144(16) 0.80208(14) 0.0457(4) Uani d . 1
N N2 0.38624(13) 0.74551(14) 0.91946(12) 0.0423(3) Uani d . 1
N N3 0.35782(13) 0.65592(14) 0.65969(12) 0.0390(3) Uani d . 1
N N4 0.14685(13) 0.56518(14) 0.72147(13) 0.0415(3) Uani d . 1
C C1 0.5383(2) 0.5259(2) 0.7444(2) 0.0559(5) Uani d . 1
H H1 0.4883 0.4469 0.6734 0.067 Uiso calc R 1
C C2 0.6604(2) 0.5603(3) 0.7859(3) 0.0692(7) Uani d . 1
H H2 0.6904 0.5041 0.7436 0.083 Uiso calc R 1
C C3 0.7353(2) 0.6756(3) 0.8880(2) 0.0707(7) Uani d . 1
H H11 0.8173 0.6993 0.9157 0.085 Uiso calc R 1
C C4 0.68908(18) 0.7600(2) 0.9527(2) 0.0591(6) Uani d . 1
C C5 0.7600(2) 0.8847(3) 1.0610(2) 0.0777(8) Uani d . 1
H H5 0.8438 0.9160 1.0916 0.093 Uiso calc R 1
C C6 0.7080(2) 0.9575(3) 1.1193(2) 0.0766(7) Uani d . 1
H H6 0.7566 1.0381 1.1893 0.092 Uiso calc R 1
C C7 0.5794(2) 0.9137(2) 1.07594(18) 0.0562(5) Uani d . 1
C C8 0.5176(2) 0.9812(2) 1.13518(18) 0.0663(6) Uani d . 1
H H12 0.5609 1.0603 1.2074 0.080 Uiso calc R 1
C C9 0.3953(2) 0.9318(2) 1.08791(18) 0.0631(6) Uani d . 1
H H9 0.3539 0.9763 1.1271 0.076 Uiso calc R 1
C C10 0.33197(19) 0.81267(19) 0.97901(17) 0.0512(5) Uani d . 1
H H10 0.2479 0.7792 0.9471 0.061 Uiso calc R 1
C C11 0.50849(17) 0.79412(18) 0.96779(16) 0.0449(4) Uani d . 1
C C12 0.56382(17) 0.7168(2) 0.90551(17) 0.0463(4) Uani d . 1
C C13 0.46180(18) 0.69756(19) 0.62733(18) 0.0498(4) Uani d . 1
H H13 0.5263 0.6879 0.6491 0.060 Uiso calc R 1
C C14 0.4787(2) 0.7551(2) 0.5622(2) 0.0599(5) Uani d . 1
H H14 0.5531 0.7829 0.5410 0.072 Uiso calc R 1
C C15 0.3857(2) 0.7703(2) 0.52973(19) 0.0592(5) Uani d . 1
H H15 0.3956 0.8078 0.4855 0.071 Uiso calc R 1
C C16 0.27425(19) 0.72908(19) 0.56359(16) 0.0494(4) Uani d . 1
C C17 0.1727(2) 0.7466(2) 0.5388(2) 0.0617(6) Uani d . 1
H H17 0.1782 0.7855 0.4965 0.074 Uiso calc R 1
C C18 0.0699(2) 0.7074(2) 0.5763(2) 0.0632(6) Uani d . 1
H H18 0.0065 0.7217 0.5606 0.076 Uiso calc R 1
C C19 0.05575(18) 0.6448(2) 0.63923(18) 0.0521(5) Uani d . 1
C C20 -0.04936(19) 0.6005(2) 0.6801(2) 0.0648(6) Uani d . 1
H H20 -0.1154 0.6128 0.6676 0.078 Uiso calc R 1
C C21 -0.05433(19) 0.5402(2) 0.7374(2) 0.0651(6) Uani d . 1
H H21 -0.1239 0.5104 0.7640 0.078 Uiso calc R 1
C C22 0.04490(17) 0.5227(2) 0.75640(18) 0.0522(5) Uani d . 1
H H22 0.0396 0.4798 0.7949 0.063 Uiso calc R 1
C C23 0.15280(16) 0.62518(17) 0.66384(15) 0.0418(4) Uani d . 1
C C24 0.26448(16) 0.67114(16) 0.62751(14) 0.0398(4) Uani d . 1
C C25 0.19293(16) 0.26995(17) 0.56450(16) 0.0421(4) Uani d . 1
C C26 0.16917(15) 0.17379(17) 0.43909(15) 0.0400(4) Uani d . 1
C C27 0.21037(17) 0.21327(18) 0.36149(16) 0.0435(4) Uani d . 1
C C28 0.1854(2) 0.1216(2) 0.24484(17) 0.0539(5) Uani d . 1
H H28 0.2134 0.1499 0.1945 0.065 Uiso calc R 1
C C29 0.11879(19) -0.0125(2) 0.20187(16) 0.0503(5) Uani d . 1
C C30 0.07776(19) -0.05419(19) 0.27731(17) 0.0562(5) Uani d . 1
H H30 0.0337 -0.1438 0.2495 0.067 Uiso calc R 1
C C31 0.10259(18) 0.03776(19) 0.39345(17) 0.0522(5) Uani d . 1
H H31 0.0743 0.0088 0.4433 0.063 Uiso calc R 1
C C32 0.7415(2) 0.3645(2) 0.86803(18) 0.0636(6) Uani d . 1
C C33 0.6048(2) 0.2867(2) 0.80770(17) 0.0561(5) Uani d . 1
C C34 0.5529(2) 0.1638(2) 0.70197(17) 0.0587(5) Uani d . 1
C C35 0.4276(2) 0.0949(2) 0.64385(19) 0.0640(6) Uani d . 1
H H35 0.3949 0.0146 0.5727 0.077 Uiso calc R 1
C C36 0.3508(2) 0.1435(2) 0.6898(2) 0.0629(6) Uani d . 1
C C37 0.3993(2) 0.2650(2) 0.7951(2) 0.0663(6) Uani d . 1
H H37 0.3478 0.2991 0.8262 0.080 Uiso calc R 1
C C38 0.5251(2) 0.3337(2) 0.85224(18) 0.0623(6) Uani d . 1
H H38 0.5576 0.4144 0.9230 0.075 Uiso calc R 1
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_publ_flag
O9 Ni O1 89.00(7) y
O9 Ni N1 92.39(7) y
O1 Ni N1 93.98(6) y
O9 Ni N4 94.57(7) y
O1 Ni N4 93.06(6) y
N1 Ni N4 170.18(6) y
O9 Ni N2 91.80(7) y
O1 Ni N2 173.81(5) y
N1 Ni N2 79.85(6) y
N4 Ni N2 93.00(6) y
O9 Ni N3 171.54(6) y
O1 Ni N3 85.28(7) y
N1 Ni N3 94.21(6) y
N4 Ni N3 79.55(6) y
N2 Ni N3 94.55(7) y
C25 O1 Ni 133.46(12) ?
Ni O9 H9A 109.1 ?
Ni O9 H9B 137.9 ?
H9A O9 H9B 112.9 ?
C27 O3 H3 100.9 ?
H1A O1W H1B 103.6 ?
C29 O4 H4 109.8 ?
C34 O7 H7 105.5 ?
C36 O8 H8 105.7 ?
C1 N1 C12 118.61(17) ?
C1 N1 Ni 128.26(14) ?
C12 N1 Ni 113.12(12) ?
C10 N2 C11 118.01(16) ?
C10 N2 Ni 129.79(13) ?
C11 N2 Ni 112.19(12) ?
C13 N3 C24 117.88(17) ?
C13 N3 Ni 129.57(13) ?
C24 N3 Ni 112.55(12) ?
C22 N4 C23 118.52(16) ?
C22 N4 Ni 127.76(14) ?
C23 N4 Ni 113.49(11) ?
N1 C1 C2 122.5(2) ?
N1 C1 H1 118.8 ?
C2 C1 H1 118.8 ?
C3 C2 C1 119.8(2) ?
C3 C2 H2 120.1 ?
C1 C2 H2 120.1 ?
C2 C3 C4 120.0(2) ?
C2 C3 H11 120.0 ?
C4 C3 H11 120.0 ?
C12 C4 C3 116.6(2) ?
C12 C4 C5 118.4(2) ?
C3 C4 C5 124.9(2) ?
C6 C5 C4 121.4(2) ?
C6 C5 H5 119.3 ?
C4 C5 H5 119.3 ?
C5 C6 C7 121.5(2) ?
C5 C6 H6 119.3 ?
C7 C6 H6 119.3 ?
C8 C7 C11 117.02(19) ?
C8 C7 C6 124.4(2) ?
C11 C7 C6 118.6(2) ?
C9 C8 C7 120.35(19) ?
C9 C8 H12 119.8 ?
C7 C8 H12 119.8 ?
C8 C9 C10 118.9(2) ?
C8 C9 H9 120.5 ?
C10 C9 H9 120.5 ?
N2 C10 C9 123.02(19) ?
N2 C10 H10 118.5 ?
C9 C10 H10 118.5 ?
N2 C11 C7 122.66(18) ?
N2 C11 C12 117.38(16) ?
C7 C11 C12 119.94(18) ?
N1 C12 C4 122.51(19) ?
N1 C12 C11 117.40(16) ?
C4 C12 C11 120.07(19) ?
N3 C13 C14 122.86(18) ?
N3 C13 H13 118.6 ?
C14 C13 H13 118.6 ?
C15 C14 C13 119.5(2) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 119.6(2) ?
C14 C15 H15 120.2 ?
C16 C15 H15 120.2 ?
C24 C16 C15 117.23(18) ?
C24 C16 C17 118.76(19) ?
C15 C16 C17 124.0(2) ?
C18 C17 C16 120.8(2) ?
C18 C17 H17 119.6 ?
C16 C17 H17 119.6 ?
C17 C18 C19 121.75(19) ?
C17 C18 H18 119.1 ?
C19 C18 H18 119.1 ?
C23 C19 C20 116.5(2) ?
C23 C19 C18 118.8(2) ?
C20 C19 C18 124.69(19) ?
C21 C20 C19 119.95(19) ?
C21 C20 H20 120.0 ?
C19 C20 H20 120.0 ?
C20 C21 C22 119.8(2) ?
C20 C21 H21 120.1 ?
C22 C21 H21 120.1 ?
N4 C22 C21 122.2(2) ?
N4 C22 H22 118.9 ?
C21 C22 H22 118.9 ?
N4 C23 C19 122.90(18) ?
N4 C23 C24 117.55(15) ?
C19 C23 C24 119.55(18) ?
N3 C24 C16 122.99(17) ?
N3 C24 C23 116.70(16) ?
C16 C24 C23 120.31(16) ?
O2 C25 O1 122.94(17) ?
O2 C25 C26 121.02(17) ?
O1 C25 C26 116.03(17) ?
C27 C26 C31 117.24(17) ?
C27 C26 C25 122.22(17) ?
C31 C26 C25 120.54(17) ?
O3 C27 C28 117.52(18) ?
O3 C27 C26 121.44(16) ?
C28 C27 C26 121.04(18) ?
C27 C28 C29 120.53(19) ?
C27 C28 H28 119.7 ?
C29 C28 H28 119.7 ?
O4 C29 C30 122.79(19) ?
O4 C29 C28 117.66(19) ?
C30 C29 C28 119.55(18) ?
C31 C30 C29 119.60(19) ?
C31 C30 H30 120.2 ?
C29 C30 H30 120.2 ?
C30 C31 C26 122.05(19) ?
C30 C31 H31 119.0 ?
C26 C31 H31 119.0 ?
O5 C32 O6 123.5(2) ?
O5 C32 C33 118.7(2) ?
O6 C32 C33 117.7(2) ?
C38 C33 C34 117.7(2) ?
C38 C33 C32 121.5(2) ?
C34 C33 C32 120.8(2) ?
O7 C34 C35 118.2(2) ?
O7 C34 C33 121.2(2) ?
C35 C34 C33 120.6(2) ?
C36 C35 C34 120.5(2) ?
C36 C35 H35 119.7 ?
C34 C35 H35 119.7 ?
O8 C36 C35 117.1(2) ?
O8 C36 C37 122.7(2) ?
C35 C36 C37 120.3(2) ?
C38 C37 C36 118.8(2) ?
C38 C37 H37 120.6 ?
C36 C37 H37 120.6 ?
C37 C38 C33 122.1(2) ?
C37 C38 H38 118.9 ?
C33 C38 H38 118.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni O1 2.0681(15) y
Ni O9 2.0279(16) y
Ni N1 2.0723(16) y
Ni N2 2.1002(17) y
Ni N3 2.1047(17) y
Ni N4 2.0748(15) y
O1 C25 1.283(2) ?
O2 C25 1.244(2) ?
O9 H9A 0.9711 ?
O9 H9B 0.9625 ?
O3 C27 1.362(2) ?
O3 H3 0.9866 ?
O1W H1A 0.9879 ?
O1W H1B 0.9137 ?
O4 C29 1.354(2) ?
O4 H4 0.9158 ?
O5 C32 1.255(3) ?
O6 C32 1.268(3) ?
O7 C34 1.352(3) ?
O7 H7 0.9630 ?
O8 C36 1.358(3) ?
O8 H8 0.9429 ?
N1 C1 1.325(2) ?
N1 C12 1.358(3) ?
N2 C10 1.322(2) ?
N2 C11 1.358(2) ?
N3 C13 1.325(2) ?
N3 C24 1.361(2) ?
N4 C22 1.327(2) ?
N4 C23 1.349(2) ?
C1 C2 1.390(3) ?
C1 H1 0.9300 ?
C2 C3 1.352(4) ?
C2 H2 0.9300 ?
C3 C4 1.413(3) ?
C3 H11 0.9300 ?
C4 C12 1.408(3) ?
C4 C5 1.431(4) ?
C5 C6 1.342(4) ?
C5 H5 0.9300 ?
C6 C7 1.431(3) ?
C6 H6 0.9300 ?
C7 C8 1.400(3) ?
C7 C11 1.405(3) ?
C8 C9 1.353(3) ?
C8 H12 0.9300 ?
C9 C10 1.400(3) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C11 C12 1.428(3) ?
C13 C14 1.392(3) ?
C13 H13 0.9300 ?
C14 C15 1.359(3) ?
C14 H14 0.9300 ?
C15 C16 1.408(3) ?
C15 H15 0.9300 ?
C16 C24 1.393(3) ?
C16 C17 1.441(3) ?
C17 C18 1.347(3) ?
C17 H17 0.9300 ?
C18 C19 1.425(3) ?
C18 H18 0.9300 ?
C19 C23 1.407(2) ?
C19 C20 1.407(3) ?
C20 C21 1.352(3) ?
C20 H20 0.9300 ?
C21 C22 1.391(3) ?
C21 H21 0.9300 ?
C22 H22 0.9300 ?
C23 C24 1.437(3) ?
C25 C26 1.481(3) ?
C26 C27 1.397(3) ?
C26 C31 1.402(3) ?
C27 C28 1.378(3) ?
C28 C29 1.388(3) ?
C28 H28 0.9300 ?
C29 C30 1.386(3) ?
C30 C31 1.374(3) ?
C30 H30 0.9300 ?
C31 H31 0.9300 ?
C32 C33 1.489(3) ?
C33 C38 1.384(3) ?
C33 C34 1.402(3) ?
C34 C35 1.376(3) ?
C35 C36 1.368(3) ?
C35 H35 0.9300 ?
C36 C37 1.394(3) ?
C37 C38 1.378(3) ?
C37 H37 0.9300 ?
C38 H38 0.9300 ?
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 H1A O6 . 0.99 1.77 2.715(3) 159 y
O1W H1B O5 2_767 0.91 1.78 2.685(3) 172 y
O3 H3 O1 . 0.99 1.58 2.517(2) 157 y
O4 H4 O1W 2_656 0.92 1.68 2.589(3) 172 y
O7 H7 O6 . 0.96 1.62 2.508(3) 151 y
O8 H8 O2 . 0.94 1.87 2.733(3) 151 y
O9 H9A O2 . 0.97 1.72 2.632(3) 155 y
O9 H9B O5 2_667 0.96 1.66 2.611(3) 167 y
C20 H20 O3 2_566 0.93 2.59 3.509(4) 168 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
O9 Ni O1 C25 6.44(17)
N1 Ni O1 C25 98.76(17)
N4 Ni O1 C25 -88.09(17)
N3 Ni O1 C25 -167.33(17)
O9 Ni N1 C1 85.77(18)
O1 Ni N1 C1 -3.39(18)
N2 Ni N1 C1 177.17(18)
N3 Ni N1 C1 -88.95(18)
O9 Ni N1 C12 -93.22(14)
O1 Ni N1 C12 177.63(13)
N2 Ni N1 C12 -1.81(12)
N3 Ni N1 C12 92.07(14)
O9 Ni N2 C10 -84.40(18)
N1 Ni N2 C10 -176.50(18)
N4 Ni N2 C10 10.28(18)
N3 Ni N2 C10 90.02(18)
O9 Ni N2 C11 94.28(13)
N1 Ni N2 C11 2.18(12)
N4 Ni N2 C11 -171.04(13)
N3 Ni N2 C11 -91.30(13)
O1 Ni N3 C13 -84.19(16)
N1 Ni N3 C13 9.47(16)
N4 Ni N3 C13 -178.18(17)
N2 Ni N3 C13 89.60(16)
O1 Ni N3 C24 95.81(12)
N1 Ni N3 C24 -170.53(11)
N4 Ni N3 C24 1.82(11)
N2 Ni N3 C24 -90.40(12)
O9 Ni N4 C22 8.27(17)
O1 Ni N4 C22 97.51(17)
N2 Ni N4 C22 -83.78(17)
N3 Ni N4 C22 -177.86(17)
O9 Ni N4 C23 -177.36(12)
O1 Ni N4 C23 -88.13(12)
N2 Ni N4 C23 90.59(13)
N3 Ni N4 C23 -3.49(11)
C12 N1 C1 C2 0.2(3)
Ni N1 C1 C2 -178.76(16)
N1 C1 C2 C3 -1.0(3)
C1 C2 C3 C4 0.7(4)
C2 C3 C4 C12 0.4(3)
C2 C3 C4 C5 -179.3(2)
C12 C4 C5 C6 2.5(4)
C3 C4 C5 C6 -177.8(2)
C4 C5 C6 C7 0.0(4)
C5 C6 C7 C8 176.5(2)
C5 C6 C7 C11 -2.4(4)
C11 C7 C8 C9 -0.6(3)
C6 C7 C8 C9 -179.5(2)
C7 C8 C9 C10 -0.1(4)
C11 N2 C10 C9 1.1(3)
Ni N2 C10 C9 179.71(16)
C8 C9 C10 N2 -0.1(3)
C10 N2 C11 C7 -1.9(3)
Ni N2 C11 C7 179.27(15)
C10 N2 C11 C12 176.61(17)
Ni N2 C11 C12 -2.2(2)
C8 C7 C11 N2 1.6(3)
C6 C7 C11 N2 -179.43(19)
C8 C7 C11 C12 -176.82(19)
C6 C7 C11 C12 2.1(3)
C1 N1 C12 C4 1.0(3)
Ni N1 C12 C4 -179.95(15)
C1 N1 C12 C11 -177.89(18)
Ni N1 C12 C11 1.2(2)
C3 C4 C12 N1 -1.2(3)
C5 C4 C12 N1 178.49(19)
C3 C4 C12 C11 177.60(18)
C5 C4 C12 C11 -2.7(3)
N2 C11 C12 N1 0.7(3)
C7 C11 C12 N1 179.27(17)
N2 C11 C12 C4 -178.14(17)
C7 C11 C12 C4 0.4(3)
C24 N3 C13 C14 -0.2(3)
Ni N3 C13 C14 179.77(14)
N3 C13 C14 C15 0.2(3)
C13 C14 C15 C16 0.7(3)
C14 C15 C16 C24 -1.4(3)
C14 C15 C16 C17 176.8(2)
C24 C16 C17 C18 -0.2(3)
C15 C16 C17 C18 -178.4(2)
C16 C17 C18 C19 -1.4(3)
C17 C18 C19 C23 0.8(3)
C17 C18 C19 C20 -179.5(2)
C23 C19 C20 C21 -1.4(3)
C18 C19 C20 C21 178.9(2)
C19 C20 C21 C22 0.4(4)
C23 N4 C22 C21 -1.2(3)
Ni N4 C22 C21 172.95(16)
C20 C21 C22 N4 1.0(3)
C22 N4 C23 C19 0.0(3)
Ni N4 C23 C19 -174.89(14)
C22 N4 C23 C24 179.60(16)
Ni N4 C23 C24 4.67(19)
C20 C19 C23 N4 1.2(3)
C18 C19 C23 N4 -179.07(17)
C20 C19 C23 C24 -178.33(17)
C18 C19 C23 C24 1.4(3)
C13 N3 C24 C16 -0.6(2)
Ni N3 C24 C16 179.43(13)
C13 N3 C24 C23 -179.96(15)
Ni N3 C24 C23 0.04(18)
C15 C16 C24 N3 1.4(3)
C17 C16 C24 N3 -176.94(17)
C15 C16 C24 C23 -179.25(17)
C17 C16 C24 C23 2.4(3)
N4 C23 C24 N3 -3.2(2)
C19 C23 C24 N3 176.39(15)
N4 C23 C24 C16 177.41(15)
C19 C23 C24 C16 -3.0(3)
Ni O1 C25 O2 -3.4(3)
Ni O1 C25 C26 177.12(11)
O2 C25 C26 C27 178.97(17)
O1 C25 C26 C27 -1.5(2)
O2 C25 C26 C31 -0.5(3)
O1 C25 C26 C31 178.98(17)
C31 C26 C27 O3 -178.65(17)
C25 C26 C27 O3 1.8(3)
C31 C26 C27 C28 0.5(3)
C25 C26 C27 C28 -179.04(17)
O3 C27 C28 C29 178.93(18)
C26 C27 C28 C29 -0.2(3)
C27 C28 C29 O4 179.65(18)
C27 C28 C29 C30 -0.3(3)
O4 C29 C30 C31 -179.4(2)
C28 C29 C30 C31 0.6(3)
C29 C30 C31 C26 -0.3(3)
C27 C26 C31 C30 -0.2(3)
C25 C26 C31 C30 179.31(18)
O5 C32 C33 C38 -2.1(3)
O6 C32 C33 C38 -179.1(2)
O5 C32 C33 C34 176.5(2)
O6 C32 C33 C34 -0.5(3)
C38 C33 C34 O7 180.0(2)
C32 C33 C34 O7 1.3(3)
C38 C33 C34 C35 1.6(3)
C32 C33 C34 C35 -177.1(2)
O7 C34 C35 C36 179.8(2)
C33 C34 C35 C36 -1.7(3)
C34 C35 C36 O8 -177.2(2)
C34 C35 C36 C37 1.4(4)
O8 C36 C37 C38 177.6(2)
C35 C36 C37 C38 -0.9(4)
C36 C37 C38 C33 0.8(4)
C34 C33 C38 C37 -1.1(3)
C32 C33 C38 C37 177.5(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309033
