#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701720.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_7701720
loop_
_publ_author_name
'Petrus, Rafał'
'Sobota, Piotr'
_publ_section_title
;
 A new, simple, and efficient strategy for the preparation of active
 antifungal biodegradable materials via ring-opening polymerization of
 l-lactide with zinc aryloxides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8193
_journal_page_last               8208
_journal_paper_doi               10.1039/c9dt00627c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C30 H34 N2 O2 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C33 H41 N2 O2 Zn'
_chemical_formula_weight         563.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-29 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                79.46(3)
_cell_angle_beta                 75.77(3)
_cell_angle_gamma                69.23(4)
_cell_formula_units_Z            2
_cell_length_a                   9.552(3)
_cell_length_b                   11.195(5)
_cell_length_c                   15.144(6)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6310
_cell_measurement_theta_min      3.1660
_cell_volume                     1459.5(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'KUMA KM4 CCD κ-geometry diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10823
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       needle
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0527P)²+0.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4596
_reflns_number_total             5585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00627c2.cif
_cod_data_source_block           2
_cod_database_code               7701720
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.30488(4) 0.29144(3) 0.43013(2) 0.01845(12) Uani 1 1 d . .
O1 O 0.1104(2) 0.2992(2) 0.41749(13) 0.0238(5) Uani 1 1 d . .
C1 C 0.0220(3) 0.2397(3) 0.4786(2) 0.0194(6) Uani 1 1 d . .
C2 C -0.1162(3) 0.2439(3) 0.4588(2) 0.0218(6) Uani 1 1 d . .
H2 H -0.1456 0.2887 0.4031 0.026 Uiso 1 1 calc R U
C3 C -0.2098(3) 0.1825(3) 0.5206(2) 0.0250(7) Uani 1 1 d . .
H3 H -0.3029 0.1860 0.5066 0.030 Uiso 1 1 calc R U
C4 C -0.1696(3) 0.1168(3) 0.6017(2) 0.0232(7) Uani 1 1 d . .
H4 H -0.2335 0.0735 0.6424 0.028 Uiso 1 1 calc R U
C5 C -0.0348(3) 0.1138(3) 0.6239(2) 0.0207(6) Uani 1 1 d . .
C6 C 0.0588(3) 0.1754(3) 0.5619(2) 0.0197(6) Uani 1 1 d . .
H6 H 0.1506 0.1734 0.5769 0.024 Uiso 1 1 calc R U
C7 C 0.0044(3) 0.0508(3) 0.7140(2) 0.0212(6) Uani 1 1 d . .
C8 C -0.0146(3) -0.0686(3) 0.7492(2) 0.0258(7) Uani 1 1 d . .
H8 H -0.0516 -0.1097 0.7147 0.031 Uiso 1 1 calc R U
C9 C 0.0198(4) -0.1272(3) 0.8335(2) 0.0303(8) Uani 1 1 d . .
H9 H 0.0063 -0.2081 0.8565 0.036 Uiso 1 1 calc R U
C10 C 0.0739(3) -0.0682(3) 0.8847(2) 0.0318(8) Uani 1 1 d . .
H10 H 0.0962 -0.1081 0.9429 0.038 Uiso 1 1 calc R U
C11 C 0.0953(3) 0.0488(3) 0.8504(2) 0.0297(7) Uani 1 1 d . .
H11 H 0.1338 0.0890 0.8847 0.036 Uiso 1 1 calc R U
C12 C 0.0602(3) 0.1078(3) 0.7653(2) 0.0242(7) Uani 1 1 d . .
H12 H 0.0747 0.1883 0.7423 0.029 Uiso 1 1 calc R U
O2 O 0.3895(2) 0.24601(19) 0.53748(13) 0.0209(5) Uani 1 1 d . .
C13 C 0.3271(3) 0.3002(3) 0.61501(19) 0.0175(6) Uani 1 1 d . .
C14 C 0.1967(3) 0.4089(3) 0.6250(2) 0.0223(7) Uani 1 1 d . .
H14 H 0.1478 0.4472 0.5744 0.027 Uiso 1 1 calc R U
C15 C 0.1378(3) 0.4617(3) 0.7075(2) 0.0236(7) Uani 1 1 d . .
H15 H 0.0495 0.5360 0.7124 0.028 Uiso 1 1 calc R U
C16 C 0.2052(3) 0.4084(3) 0.7832(2) 0.0245(7) Uani 1 1 d . .
H16 H 0.1630 0.4455 0.8395 0.029 Uiso 1 1 calc R U
C17 C 0.3361(3) 0.2994(3) 0.77594(19) 0.0193(6) Uani 1 1 d . .
C18 C 0.3946(3) 0.2480(3) 0.69260(19) 0.0187(6) Uani 1 1 d . .
H18 H 0.4838 0.1745 0.6876 0.022 Uiso 1 1 calc R U
C19 C 0.4115(3) 0.2414(3) 0.8552(2) 0.0205(6) Uani 1 1 d . .
C20 C 0.3277(4) 0.2359(3) 0.9442(2) 0.0273(7) Uani 1 1 d . .
H20 H 0.2194 0.2694 0.9545 0.033 Uiso 1 1 calc R U
C21 C 0.3988(4) 0.1827(3) 1.0181(2) 0.0311(8) Uani 1 1 d . .
H21 H 0.3393 0.1789 1.0782 0.037 Uiso 1 1 calc R U
C22 C 0.5558(4) 0.1353(3) 1.0048(2) 0.0313(8) Uani 1 1 d . .
H22 H 0.6044 0.1000 1.0558 0.038 Uiso 1 1 calc R U
C23 C 0.6427(4) 0.1391(3) 0.9171(2) 0.0284(7) Uani 1 1 d . .
H23 H 0.7509 0.1058 0.9078 0.034 Uiso 1 1 calc R U
C24 C 0.5717(3) 0.1913(3) 0.8432(2) 0.0234(7) Uani 1 1 d . .
H24 H 0.6321 0.1934 0.7832 0.028 Uiso 1 1 calc R U
N1 N 0.3654(3) 0.4465(2) 0.35166(16) 0.0194(5) Uani 1 1 d . .
C25 C 0.4695(4) 0.3933(3) 0.2679(2) 0.0290(7) Uani 1 1 d . .
H25A H 0.5354 0.4470 0.2402 0.035 Uiso 1 1 calc R U
H25B H 0.4086 0.3959 0.2228 0.035 Uiso 1 1 calc R U
C26 C 0.5688(4) 0.2560(3) 0.2887(2) 0.0294(7) Uani 1 1 d . .
H26A H 0.6323 0.2212 0.2310 0.035 Uiso 1 1 calc R U
H26B H 0.6380 0.2542 0.3284 0.035 Uiso 1 1 calc R U
N2 N 0.4725(3) 0.1751(2) 0.33538(16) 0.0195(5) Uani 1 1 d . .
C27 C 0.2348(4) 0.5553(3) 0.3277(2) 0.0323(8) Uani 1 1 d . .
H27A H 0.2718 0.6201 0.2856 0.048 Uiso 1 1 calc R U
H27B H 0.1706 0.5932 0.3835 0.048 Uiso 1 1 calc R U
H27C H 0.1748 0.5252 0.2982 0.048 Uiso 1 1 calc R U
C28 C 0.4471(4) 0.4905(3) 0.4036(2) 0.0304(8) Uani 1 1 d . .
H28A H 0.4859 0.5569 0.3651 0.046 Uiso 1 1 calc R U
H28B H 0.5327 0.4177 0.4214 0.046 Uiso 1 1 calc R U
H28C H 0.3768 0.5260 0.4586 0.046 Uiso 1 1 calc R U
C29 C 0.4021(4) 0.1440(3) 0.2695(2) 0.0318(8) Uani 1 1 d . .
H29A H 0.4825 0.0946 0.2233 0.048 Uiso 1 1 calc R U
H29B H 0.3408 0.2238 0.2393 0.048 Uiso 1 1 calc R U
H29C H 0.3365 0.0931 0.3022 0.048 Uiso 1 1 calc R U
C30 C 0.5666(4) 0.0541(3) 0.3782(2) 0.0301(7) Uani 1 1 d . .
H30A H 0.6468 0.0071 0.3308 0.045 Uiso 1 1 calc R U
H30B H 0.5023 0.0017 0.4098 0.045 Uiso 1 1 calc R U
H30C H 0.6135 0.0731 0.4224 0.045 Uiso 1 1 calc R U
C31 C 0.1359(4) 0.5942(5) 0.0359(3) 0.0599(13) Uani 1 1 d . .
H31A H 0.1298 0.5116 0.0685 0.090 Uiso 1 1 calc R U
H31B H 0.0583 0.6295 -0.0023 0.090 Uiso 1 1 calc R U
H31C H 0.1180 0.6541 0.0804 0.090 Uiso 1 1 calc R U
C32 C 0.2936(4) 0.5749(4) -0.0243(2) 0.0348(8) Uani 1 1 d . .
H32A H 0.3074 0.5204 -0.0725 0.042 Uiso 1 1 calc R U
H32B H 0.3005 0.6593 -0.0549 0.042 Uiso 1 1 calc R U
C33 C 0.4209(3) 0.5126(3) 0.0292(2) 0.0286(7) Uani 1 1 d . .
H33A H 0.4087 0.5689 0.0759 0.034 Uiso 1 1 calc R U
H33B H 0.4108 0.4301 0.0620 0.034 Uiso 1 1 calc R 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'
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
O1 Zn1 O2 128.62(9) .
O1 Zn1 N1 110.57(9) .
O2 Zn1 N1 109.60(9) .
O1 Zn1 N2 109.25(10) .
O2 Zn1 N2 103.63(9) .
N1 Zn1 N2 86.83(10) .
C1 O1 Zn1 123.64(18) .
O1 C1 C6 123.3(2) .
O1 C1 C2 118.8(3) .
C6 C1 C2 117.9(3) .
C3 C2 C1 120.1(3) .
C3 C2 H2 119.9 .
C1 C2 H2 119.9 .
C4 C3 C2 121.1(3) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 119.9(3) .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C6 C5 C4 118.9(3) .
C6 C5 C7 120.7(3) .
C4 C5 C7 120.3(3) .
C1 C6 C5 122.1(3) .
C1 C6 H6 119.0 .
C5 C6 H6 119.0 .
C12 C7 C8 118.3(3) .
C12 C7 C5 121.2(3) .
C8 C7 C5 120.5(3) .
C9 C8 C7 120.8(3) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C10 120.3(3) .
C8 C9 H9 119.9 .
C10 C9 H9 119.9 .
C11 C10 C9 119.7(3) .
C11 C10 H10 120.2 .
C9 C10 H10 120.2 .
C10 C11 C12 119.9(3) .
C10 C11 H11 120.1 .
C12 C11 H11 120.1 .
C7 C12 C11 121.0(3) .
C7 C12 H12 119.5 .
C11 C12 H12 119.5 .
C13 O2 Zn1 125.56(18) .
O2 C13 C14 123.7(3) .
O2 C13 C18 119.5(3) .
C14 C13 C18 116.8(3) .
C15 C14 C13 121.0(3) .
C15 C14 H14 119.5 .
C13 C14 H14 119.5 .
C14 C15 C16 121.3(3) .
C14 C15 H15 119.3 .
C16 C15 H15 119.3 .
C15 C16 C17 119.4(3) .
C15 C16 H16 120.3 .
C17 C16 H16 120.3 .
C18 C17 C16 118.7(3) .
C18 C17 C19 120.7(3) .
C16 C17 C19 120.6(3) .
C17 C18 C13 122.8(3) .
C17 C18 H18 118.6 .
C13 C18 H18 118.6 .
C20 C19 C24 117.4(3) .
C20 C19 C17 121.6(3) .
C24 C19 C17 121.0(3) .
C21 C20 C19 121.4(3) .
C21 C20 H20 119.3 .
C19 C20 H20 119.3 .
C22 C21 C20 120.2(3) .
C22 C21 H21 119.9 .
C20 C21 H21 119.9 .
C21 C22 C23 120.0(3) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C24 C23 C22 119.9(3) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C23 C24 C19 121.2(3) .
C23 C24 H24 119.4 .
C19 C24 H24 119.4 .
C27 N1 C28 109.0(2) .
C27 N1 C25 110.4(2) .
C28 N1 C25 110.3(2) .
C27 N1 Zn1 113.79(19) .
C28 N1 Zn1 108.46(18) .
C25 N1 Zn1 104.84(17) .
N1 C25 C26 111.5(2) .
N1 C25 H25A 109.3 .
C26 C25 H25A 109.3 .
N1 C25 H25B 109.3 .
C26 C25 H25B 109.3 .
H25A C25 H25B 108.0 .
N2 C26 C25 110.3(2) .
N2 C26 H26A 109.6 .
C25 C26 H26A 109.6 .
N2 C26 H26B 109.6 .
C25 C26 H26B 109.6 .
H26A C26 H26B 108.1 .
C30 N2 C29 108.5(2) .
C30 N2 C26 109.7(2) .
C29 N2 C26 111.0(2) .
C30 N2 Zn1 113.47(19) .
C29 N2 Zn1 110.68(19) .
C26 N2 Zn1 103.45(18) .
N1 C27 H27A 109.5 .
N1 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
N1 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
N1 C28 H28A 109.5 .
N1 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
N1 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N2 C29 H29A 109.5 .
N2 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
N2 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
N2 C30 H30A 109.5 .
N2 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
N2 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 H31A 109.5 .
C32 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C32 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C33 C32 C31 112.7(3) .
C33 C32 H32A 109.1 .
C31 C32 H32A 109.1 .
C33 C32 H32B 109.1 .
C31 C32 H32B 109.1 .
H32A C32 H32B 107.8 .
C33 C33 C32 113.9(3) 2_665
C33 C33 H33A 108.8 2_665
C32 C33 H33A 108.8 .
C33 C33 H33B 108.8 2_665
C32 C33 H33B 108.8 .
H33A C33 H33B 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.884(2) .
Zn1 O2 1.899(2) .
Zn1 N1 2.093(2) .
Zn1 N2 2.096(3) .
O1 C1 1.342(3) .
C1 C6 1.393(4) .
C1 C2 1.407(4) .
C2 C3 1.392(4) .
C2 H2 0.9500 .
C3 C4 1.378(4) .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C5 C6 1.394(4) .
C5 C7 1.486(4) .
C6 H6 0.9500 .
C7 C12 1.387(4) .
C7 C8 1.402(4) .
C8 C9 1.384(4) .
C8 H8 0.9500 .
C9 C10 1.389(5) .
C9 H9 0.9500 .
C10 C11 1.385(5) .
C10 H10 0.9500 .
C11 C12 1.398(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
O2 C13 1.327(3) .
C13 C14 1.398(4) .
C13 C18 1.412(4) .
C14 C15 1.385(4) .
C14 H14 0.9500 .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.402(4) .
C16 H16 0.9500 .
C17 C18 1.389(4) .
C17 C19 1.479(4) .
C18 H18 0.9500 .
C19 C20 1.392(4) .
C19 C24 1.407(4) .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.377(4) .
C21 H21 0.9500 .
C22 C23 1.385(5) .
C22 H22 0.9500 .
C23 C24 1.380(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
N1 C27 1.467(4) .
N1 C28 1.478(4) .
N1 C25 1.480(4) .
C25 C26 1.515(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N2 1.485(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
N2 C30 1.471(4) .
N2 C29 1.480(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.520(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.517(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C33 1.510(6) 2_665
C33 H33A 0.9900 .
C33 H33B 0.9900 .
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
C6 H6 O2 0.95 2.59 3.439(4) 149.4
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_4
O2 Zn1 O1 C1 -19.2(3) .
N1 Zn1 O1 C1 -158.5(2) .
N2 Zn1 O1 C1 107.6(2) .
Zn1 O1 C1 C6 6.0(4) .
Zn1 O1 C1 C2 -175.2(2) .
O1 C1 C2 C3 179.7(3) .
C6 C1 C2 C3 -1.5(4) .
C1 C2 C3 C4 0.0(5) .
C2 C3 C4 C5 1.6(5) .
C3 C4 C5 C6 -1.6(4) .
C3 C4 C5 C7 175.9(3) .
O1 C1 C6 C5 -179.7(3) .
C2 C1 C6 C5 1.5(4) .
C4 C5 C6 C1 0.1(5) .
C7 C5 C6 C1 -177.4(3) .
C6 C5 C7 C12 41.3(4) .
C4 C5 C7 C12 -136.1(3) .
C6 C5 C7 C8 -138.7(3) .
C4 C5 C7 C8 43.8(4) .
C12 C7 C8 C9 0.7(4) .
C5 C7 C8 C9 -179.2(3) .
C7 C8 C9 C10 0.0(5) .
C8 C9 C10 C11 -0.9(5) .
C9 C10 C11 C12 1.0(5) .
C8 C7 C12 C11 -0.6(4) .
C5 C7 C12 C11 179.3(3) .
C10 C11 C12 C7 -0.2(4) .
O1 Zn1 O2 C13 -54.9(2) .
N1 Zn1 O2 C13 84.7(2) .
N2 Zn1 O2 C13 176.2(2) .
Zn1 O2 C13 C14 -7.3(4) .
Zn1 O2 C13 C18 173.44(18) .
O2 C13 C14 C15 -179.4(2) .
C18 C13 C14 C15 -0.1(4) .
C13 C14 C15 C16 -0.4(4) .
C14 C15 C16 C17 0.4(4) .
C15 C16 C17 C18 0.0(4) .
C15 C16 C17 C19 179.3(3) .
C16 C17 C18 C13 -0.5(4) .
C19 C17 C18 C13 -179.7(3) .
O2 C13 C18 C17 179.9(2) .
C14 C13 C18 C17 0.5(4) .
C18 C17 C19 C20 -143.6(3) .
C16 C17 C19 C20 37.1(4) .
C18 C17 C19 C24 37.3(4) .
C16 C17 C19 C24 -141.9(3) .
C24 C19 C20 C21 -0.3(5) .
C17 C19 C20 C21 -179.4(3) .
C19 C20 C21 C22 0.9(5) .
C20 C21 C22 C23 -1.0(5) .
C21 C22 C23 C24 0.5(5) .
C22 C23 C24 C19 0.1(5) .
C20 C19 C24 C23 -0.2(5) .
C17 C19 C24 C23 178.9(3) .
C27 N1 C25 C26 -158.5(3) .
C28 N1 C25 C26 81.0(3) .
Zn1 N1 C25 C26 -35.6(3) .
N1 C25 C26 N2 55.6(3) .
C25 C26 N2 C30 -164.0(3) .
C25 C26 N2 C29 76.1(3) .
C25 C26 N2 Zn1 -42.6(3) .
C31 C32 C33 C33 177.8(4) 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342720
