#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/26/4302655.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_4302655
loop_
_publ_author_name
'Larysa V. Penkova'
'Anna Maciąg'
'Elena V. Rybak-Akimova'
'Matti Haukka'
'Vadim A. Pavlenko'
'Turganbay S. Iskenderov'
'Henryk Kozłowski'
'Franc Meyer'
'Igor O. Fritsky'
_publ_contact_author             'Igor O.Fritsky'
_publ_contact_author_email       ifritsky@univ.kiev.ua
_publ_section_title
;
Efficient Catalytic Phosphate Ester Cleavage by Binuclear Zinc(II)
Pyrazolate Complexes as Functional Models of Metallophosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6960
_journal_page_last               6971
_journal_paper_doi               10.1021/ic900520j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H32 N12 O4 Zn2, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C23 H43 N13 O7 Zn2'
_chemical_formula_weight         744.44
_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                81.200(2)
_cell_angle_beta                 87.030(2)
_cell_angle_gamma                75.373(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5620(3)
_cell_length_b                   11.8290(5)
_cell_length_c                   13.2190(5)
_cell_measurement_reflns_used    27543
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1579.07(10)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.1b (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28433
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0376
_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)+(0.0307P)²+1.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5554
_reflns_number_total             7188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900520j_si_002_2.cif
_cod_data_source_block           2
_cod_database_code               4302655
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
Zn1 Zn 0.80942(3) 0.19299(3) 0.74312(2) 0.01702(8) Uani 1 1 d . . .
Zn2 Zn 0.88257(3) -0.16649(2) 0.76399(2) 0.01639(8) Uani 1 1 d . . .
O1 O 0.63794(16) 0.23265(15) 0.67744(13) 0.0204(4) Uani 1 1 d . . .
O2 O 0.60639(19) 0.42456(17) 0.68458(15) 0.0287(4) Uani 1 1 d . . .
O3 O 0.71959(16) -0.17245(15) 0.70275(13) 0.0205(4) Uani 1 1 d . . .
O4 O 0.77301(19) -0.36929(17) 0.73122(15) 0.0288(4) Uani 1 1 d . . .
O5 O 0.6283(2) 0.56769(18) 1.02704(15) 0.0339(5) Uani 1 1 d . . .
O6 O 0.3873(2) 0.55997(19) 0.77906(16) 0.0391(5) Uani 1 1 d . . .
H6F H 0.4628 0.5221 0.7419 0.059 Uiso 1 1 d R . .
H6G H 0.3842 0.5147 0.8396 0.059 Uiso 1 1 d R . .
O7 O 0.5101(2) 0.04431(19) 0.69871(17) 0.0380(5) Uani 1 1 d . . .
H7G H 0.5459 0.1041 0.6755 0.057 Uiso 1 1 d R . .
H7F H 0.5774 -0.0286 0.6875 0.057 Uiso 1 1 d R . .
N1 N 0.7552(2) 0.40459(19) 0.87578(18) 0.0239(5) Uani 1 1 d . . .
H1D H 0.7147 0.4297 0.9331 0.036 Uiso 1 1 d R . .
H1E H 0.7187 0.4354 0.8135 0.036 Uiso 1 1 d R . .
N2 N 0.7761(2) 0.28265(19) 0.88052(16) 0.0200(5) Uani 1 1 d . . .
N3 N 0.8242(2) 0.06128(18) 0.86705(16) 0.0204(5) Uani 1 1 d . . .
N4 N 0.8483(2) -0.05665(18) 0.87380(16) 0.0203(5) Uani 1 1 d . . .
N5 N 0.8892(2) -0.28246(18) 0.91109(16) 0.0192(5) Uani 1 1 d . . .
N6 N 0.9188(2) -0.40512(19) 0.91760(18) 0.0233(5) Uani 1 1 d . . .
H6D H 0.8970 -0.4481 0.9796 0.035 Uiso 1 1 d R . .
H6E H 0.8756 -0.4201 0.8640 0.035 Uiso 1 1 d R . .
N7 N 1.0987(2) -0.3946(2) 0.71358(19) 0.0295(6) Uani 1 1 d . . .
H7D H 1.1924 -0.4225 0.7315 0.044 Uiso 1 1 d R . .
H7E H 1.0557 -0.4246 0.7712 0.044 Uiso 1 1 d R . .
N8 N 1.0577(2) -0.27037(19) 0.70097(16) 0.0203(5) Uani 1 1 d . . .
N9 N 0.95166(19) -0.04319(18) 0.66372(15) 0.0171(4) Uani 1 1 d . . .
N10 N 0.9270(2) 0.07463(18) 0.65608(15) 0.0171(4) Uani 1 1 d . . .
N11 N 0.9354(2) 0.29372(19) 0.65842(17) 0.0221(5) Uani 1 1 d . . .
N12 N 0.9162(3) 0.4158(2) 0.6462(2) 0.0484(8) Uani 1 1 d . . .
H12D H 0.8471 0.4533 0.6860 0.073 Uiso 1 1 d R . .
H12E H 0.9737 0.4515 0.6299 0.073 Uiso 1 1 d R . .
N13 N 0.5506(2) 0.7676(2) 0.99560(17) 0.0232(5) Uani 1 1 d . . .
C1 C 0.7911(2) 0.2162(2) 0.96804(19) 0.0172(5) Uani 1 1 d . . .
C2 C 0.7843(3) 0.2636(2) 1.0678(2) 0.0275(6) Uani 1 1 d . . .
H2A H 0.8215 0.3326 1.0586 0.041 Uiso 1 1 calc R . .
H2B H 0.8342 0.2025 1.1195 0.041 Uiso 1 1 calc R . .
H2C H 0.6928 0.2868 1.0905 0.041 Uiso 1 1 calc R . .
C3 C 0.8164(2) 0.0894(2) 0.96249(18) 0.0166(5) Uani 1 1 d . . .
C4 C 0.8348(2) -0.0135(2) 1.03490(19) 0.0178(5) Uani 1 1 d . . .
C5 C 0.8325(3) -0.0242(3) 1.1495(2) 0.0320(7) Uani 1 1 d . . .
H5A H 0.7703 -0.0702 1.1779 0.048 Uiso 1 1 calc R . .
H5B H 0.8055 0.0548 1.1699 0.048 Uiso 1 1 calc R . .
H5C H 0.9201 -0.0640 1.1757 0.048 Uiso 1 1 calc R . .
C6 C 0.8544(2) -0.1038(2) 0.97375(18) 0.0171(5) Uani 1 1 d . . .
C7 C 0.8800(2) -0.2339(2) 0.99328(19) 0.0178(5) Uani 1 1 d . . .
C8 C 0.8949(3) -0.3031(2) 1.0992(2) 0.0274(6) Uani 1 1 d . . .
H8A H 0.8352 -0.3554 1.1084 0.041 Uiso 1 1 calc R . .
H8B H 0.8738 -0.2486 1.1499 0.041 Uiso 1 1 calc R . .
H8C H 0.9853 -0.3505 1.1082 0.041 Uiso 1 1 calc R . .
C9 C 1.1198(2) -0.2125(2) 0.63341(18) 0.0184(5) Uani 1 1 d . . .
C10 C 1.2294(2) -0.2720(2) 0.5688(2) 0.0231(6) Uani 1 1 d . . .
H10A H 1.3104 -0.2964 0.6081 0.035 Uiso 1 1 calc R . .
H10B H 1.2406 -0.2170 0.5076 0.035 Uiso 1 1 calc R . .
H10C H 1.2090 -0.3416 0.5483 0.035 Uiso 1 1 calc R . .
C11 C 1.0723(2) -0.0840(2) 0.62331(18) 0.0170(5) Uani 1 1 d . . .
C12 C 1.1294(2) 0.0107(2) 0.58839(18) 0.0175(5) Uani 1 1 d . . .
C13 C 1.2644(2) 0.0063(2) 0.5451(2) 0.0239(6) Uani 1 1 d . . .
H13A H 1.3198 -0.0740 0.5617 0.036 Uiso 1 1 calc R . .
H13B H 1.3017 0.0615 0.5748 0.036 Uiso 1 1 calc R . .
H13C H 1.2599 0.0283 0.4706 0.036 Uiso 1 1 calc R . .
C14 C 1.0320(2) 0.1092(2) 0.61146(18) 0.0171(5) Uani 1 1 d . . .
C15 C 1.0255(2) 0.2355(2) 0.60261(19) 0.0197(5) Uani 1 1 d . . .
C16 C 1.1113(3) 0.2930(3) 0.5297(2) 0.0293(6) Uani 1 1 d . . .
H16A H 1.0568 0.3572 0.4830 0.044 Uiso 1 1 calc R . .
H16B H 1.1656 0.2346 0.4901 0.044 Uiso 1 1 calc R . .
H16C H 1.1676 0.3251 0.5681 0.044 Uiso 1 1 calc R . .
C17 C 0.5710(3) 0.3403(2) 0.6607(2) 0.0231(6) Uani 1 1 d . . .
C18 C 0.4408(3) 0.3606(3) 0.6098(3) 0.0375(7) Uani 1 1 d . . .
H18A H 0.3705 0.3980 0.6542 0.056 Uiso 1 1 calc R . .
H18B H 0.4272 0.2847 0.5980 0.056 Uiso 1 1 calc R . .
H18C H 0.4402 0.4121 0.5442 0.056 Uiso 1 1 calc R . .
C19 C 0.6994(2) -0.2737(2) 0.69586(19) 0.0206(6) Uani 1 1 d . . .
C20 C 0.5759(3) -0.2700(3) 0.6419(2) 0.0300(6) Uani 1 1 d . . .
H20A H 0.5808 -0.3477 0.6225 0.045 Uiso 1 1 calc R . .
H20B H 0.5661 -0.2109 0.5803 0.045 Uiso 1 1 calc R . .
H20C H 0.5005 -0.2489 0.6878 0.045 Uiso 1 1 calc R . .
C21 C 0.5922(3) 0.6612(3) 0.9690(2) 0.0273(6) Uani 1 1 d . . .
H21 H 0.5946 0.6562 0.8979 0.033 Uiso 1 1 calc R . .
C22 C 0.5424(3) 0.7861(3) 1.1022(2) 0.0283(6) Uani 1 1 d . . .
H22A H 0.5664 0.7097 1.1463 0.042 Uiso 1 1 calc R . .
H22B H 0.4527 0.8274 1.1187 0.042 Uiso 1 1 calc R . .
H22C H 0.6024 0.8339 1.1136 0.042 Uiso 1 1 calc R . .
C23 C 0.5198(3) 0.8730(3) 0.9189(2) 0.0313(7) Uani 1 1 d . . .
H23A H 0.5213 0.8497 0.8507 0.047 Uiso 1 1 calc R . .
H23B H 0.5848 0.9188 0.9212 0.047 Uiso 1 1 calc R . .
H23C H 0.4326 0.9214 0.9332 0.047 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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 N3 112.32(8) . . ?
O1 Zn1 N10 103.70(8) . . ?
N3 Zn1 N10 90.46(8) . . ?
O1 Zn1 N11 110.07(8) . . ?
N3 Zn1 N11 137.47(9) . . ?
N10 Zn1 N11 76.39(8) . . yes
O1 Zn1 N2 105.14(7) . . ?
N3 Zn1 N2 73.88(8) . . yes
N10 Zn1 N2 150.69(8) . . ?
N11 Zn1 N2 98.33(8) . . ?
O3 Zn2 N4 111.76(8) . . ?
O3 Zn2 N9 104.47(8) . . ?
N4 Zn2 N9 90.64(8) . . ?
O3 Zn2 N8 114.70(8) . . ?
N4 Zn2 N8 133.51(8) . . ?
N9 Zn2 N8 76.71(8) . . yes
O3 Zn2 N5 103.84(7) . . ?
N4 Zn2 N5 74.36(8) . . yes
N9 Zn2 N5 151.28(8) . . ?
N8 Zn2 N5 95.78(8) . . ?
C17 O1 Zn1 120.25(17) . . ?
C19 O3 Zn2 118.85(16) . . ?
H6F O6 H6G 107.9 . . ?
H7G O7 H7F 105.8 . . ?
N2 N1 H1D 111.4 . . ?
N2 N1 H1E 105.0 . . ?
H1D N1 H1E 119.9 . . ?
C1 N2 N1 119.7(2) . . ?
C1 N2 Zn1 116.89(17) . . ?
N1 N2 Zn1 122.97(16) . . ?
N4 N3 C3 108.4(2) . . ?
N4 N3 Zn1 132.03(16) . . ?
C3 N3 Zn1 119.46(17) . . ?
N3 N4 C6 108.7(2) . . ?
N3 N4 Zn2 131.85(16) . . ?
C6 N4 Zn2 119.37(17) . . ?
C7 N5 N6 120.1(2) . . ?
C7 N5 Zn2 117.24(17) . . ?
N6 N5 Zn2 122.12(16) . . ?
N5 N6 H6D 117.2 . . ?
N5 N6 H6E 105.7 . . ?
H6D N6 H6E 109.7 . . ?
N8 N7 H7D 111.1 . . ?
N8 N7 H7E 108.3 . . ?
H7D N7 H7E 103.8 . . ?
C9 N8 N7 117.2(2) . . ?
C9 N8 Zn2 115.52(17) . . ?
N7 N8 Zn2 126.42(16) . . ?
N10 N9 C11 108.5(2) . . ?
N10 N9 Zn2 131.86(15) . . ?
C11 N9 Zn2 115.04(16) . . ?
N9 N10 C14 108.46(19) . . ?
N9 N10 Zn1 131.59(15) . . ?
C14 N10 Zn1 114.67(16) . . ?
C15 N11 N12 117.6(2) . . ?
C15 N11 Zn1 115.43(17) . . ?
N12 N11 Zn1 126.22(17) . . ?
N11 N12 H12D 113.6 . . ?
N11 N12 H12E 125.1 . . ?
H12D N12 H12E 115.7 . . ?
C21 N13 C22 121.7(2) . . ?
C21 N13 C23 121.4(2) . . ?
C22 N13 C23 116.8(2) . . ?
N2 C1 C3 114.4(2) . . ?
N2 C1 C2 123.1(2) . . ?
C3 C1 C2 122.4(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C3 C4 110.1(2) . . ?
N3 C3 C1 115.0(2) . . ?
C4 C3 C1 134.9(2) . . ?
C6 C4 C3 103.1(2) . . ?
C6 C4 C5 128.4(2) . . ?
C3 C4 C5 128.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C4 109.7(2) . . ?
N4 C6 C7 114.9(2) . . ?
C4 C6 C7 135.4(2) . . ?
N5 C7 C6 113.8(2) . . ?
N5 C7 C8 123.3(2) . . ?
C6 C7 C8 122.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C9 C11 114.7(2) . . ?
N8 C9 C10 122.8(2) . . ?
C11 C9 C10 122.4(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N9 C11 C12 110.1(2) . . ?
N9 C11 C9 115.7(2) . . ?
C12 C11 C9 133.9(2) . . ?
C14 C12 C11 102.7(2) . . ?
C14 C12 C13 128.7(2) . . ?
C11 C12 C13 128.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N10 C14 C12 110.3(2) . . ?
N10 C14 C15 115.9(2) . . ?
C12 C14 C15 133.6(2) . . ?
N11 C15 C14 114.9(2) . . ?
N11 C15 C16 122.9(2) . . ?
C14 C15 C16 122.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 O1 124.1(2) . . yes
O2 C17 C18 120.1(3) . . ?
O1 C17 C18 115.7(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 O3 124.1(2) . . yes
O4 C19 C20 120.6(2) . . ?
O3 C19 C20 115.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 N13 126.6(3) . . ?
O5 C21 H21 116.7 . . ?
N13 C21 H21 116.7 . . ?
N13 C22 H22A 109.5 . . ?
N13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N13 C23 H23A 109.5 . . ?
N13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
Zn1 O1 1.9656(17) . yes
Zn1 N3 2.064(2) . yes
Zn1 N10 2.072(2) . yes
Zn1 N11 2.164(2) . yes
Zn1 N2 2.210(2) . yes
Zn2 O3 1.9613(17) . yes
Zn2 N4 2.052(2) . yes
Zn2 N9 2.065(2) . yes
Zn2 N8 2.152(2) . yes
Zn2 N5 2.195(2) . yes
O1 C17 1.283(3) . yes
O2 C17 1.236(3) . yes
O3 C19 1.286(3) . yes
O4 C19 1.238(3) . yes
O5 C21 1.230(3) . ?
O6 H6F 0.9609 . ?
O6 H6G 0.8967 . ?
O7 H7G 0.8910 . ?
O7 H7F 0.9952 . ?
N1 N2 1.395(3) . ?
N1 H1D 0.9043 . ?
N1 H1E 0.9107 . ?
N2 C1 1.288(3) . ?
N3 N4 1.343(3) . ?
N3 C3 1.347(3) . ?
N4 C6 1.351(3) . ?
N5 C7 1.293(3) . ?
N5 N6 1.395(3) . ?
N6 H6D 0.9458 . ?
N6 H6E 0.9244 . ?
N7 N8 1.409(3) . ?
N7 H7D 0.9906 . ?
N7 H7E 0.9357 . ?
N8 C9 1.294(3) . ?
N9 N10 1.340(3) . ?
N9 C11 1.356(3) . ?
N10 C14 1.353(3) . ?
N11 C15 1.294(3) . ?
N11 N12 1.391(3) . ?
N12 H12D 0.9352 . ?
N12 H12E 0.8259 . ?
N13 C21 1.320(4) . ?
N13 C22 1.454(3) . ?
N13 C23 1.461(3) . ?
C1 C3 1.468(4) . ?
C1 C2 1.502(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.407(3) . ?
C4 C6 1.404(4) . ?
C4 C5 1.501(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.477(4) . ?
C7 C8 1.504(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.463(4) . ?
C9 C10 1.494(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.409(4) . ?
C12 C14 1.407(4) . ?
C12 C13 1.500(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.464(4) . ?
C15 C16 1.495(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.511(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.506(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
O6 H6F O2 0.96 1.86 2.814(3) 169.9 .
O6 H6G O5 0.90 1.89 2.788(3) 174.6 2_667
O7 H7G O1 0.89 2.00 2.855(3) 159.2 .
O7 H7F O3 1.00 1.96 2.929(3) 165.0 .
N1 H1D O5 0.90 2.19 3.019(3) 152.5 .
N1 H1E O2 0.91 2.16 2.993(3) 150.9 .
N1 H1E O4 0.91 2.59 3.081(3) 114.9 1_565
N6 H6D N6 0.95 2.55 3.110(4) 118.3 2_747
N6 H6E O4 0.92 2.04 2.892(3) 152.6 .
N6 H6E N1 0.92 2.67 3.287(3) 124.4 1_545
N7 H7D O6 0.99 2.13 3.104(3) 166.0 1_645
N7 H7E N6 0.94 2.36 3.222(3) 153.2 .
N12 H12D O4 0.94 2.21 2.961(3) 136.9 1_565
N12 H12D O2 0.94 2.65 3.263(3) 123.7 .
N12 H12D N1 0.94 2.67 3.402(4) 135.1 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126857
