#------------------------------------------------------------------------------
#$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $
#$Revision: 287639 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312356.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_2312356
loop_
_publ_author_name
'Jin, Nanhao'
'Liu, Yuqi'
'Dai, Siyu'
'Li, Yanghua'
'Wang, Xinying'
'Zhao, Yue'
'Liu, Xiaoming'
'Chen, Han'
'Luo, Huilong'
'Li, Wei'
_publ_section_title
;
 Design and synthesis of diverse
 Cd²⁺/Zn²⁺/Cu²⁺ coordination polymers
 tuned by dicarboxylate and auxiliary
 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and
 Hirshfeld surface analyses.
;
_journal_coeditor_code           AW5080
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623007813
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          ' [Zn (C8 H4 O5) (C16 H20 N4) (H2 O)]'
_chemical_formula_moiety         'C24 H26 N4 O6 Zn'
_chemical_formula_sum            'C24 H26 N4 O6 Zn'
_chemical_formula_weight         531.86
_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   mixed
_audit_creation_date             2022-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                96.183(2)
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                115.326(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6423(11)
_cell_length_b                   10.3812(13)
_cell_length_c                   12.9847(15)
_cell_measurement_reflns_used    4125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.34
_cell_volume                     1166.1(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7092
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.674
_diffrn_reflns_theta_min         2.750
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0646 before and 0.0224 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0111(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0281
_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)+(0.0402P)²+0.2235P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             5105
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            aw5080sup1.cif
_cod_data_source_block           3
_cod_database_code               2312356
_shelxl_version_number           2013-2
_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_max   0.888
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1.a Riding coordinates:
 O1W(H1WA,H1WB), O5(H5)
1.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B)
1.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20),
 C21(H21), C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27183(2) 0.05932(2) 0.62308(2) 0.02289(8) Uani 1 1 d . . . . .
O1 O 0.43491(13) 0.07901(15) 0.72034(9) 0.0324(3) Uani 1 1 d . . . . .
O1W O 0.19806(14) -0.13479(13) 0.54182(9) 0.0298(3) Uani 1 1 d . . . . .
H1WA H 0.2496 -0.1380 0.4956 0.045 Uiso 1 1 d R U . . .
H1WB H 0.1843 -0.2034 0.5764 0.045 Uiso 1 1 d R U . . .
O2 O 0.60199(16) 0.12007(18) 0.59923(10) 0.0449(4) Uani 1 1 d . . . . .
O3 O 1.08601(14) 0.06564(15) 0.67548(9) 0.0321(3) Uani 1 1 d . . . . .
O4 O 1.11021(16) -0.01615(19) 0.82190(11) 0.0486(4) Uani 1 1 d . . . . .
O5 O 0.69530(16) 0.0357(2) 1.03538(10) 0.0502(4) Uani 1 1 d . . . . .
H5 H 0.7641 0.0316 1.0703 0.075 Uiso 1 1 d R U . . .
N1 N 0.30664(16) 0.19314(15) 0.51099(10) 0.0246(3) Uani 1 1 d . . . . .
N2 N 0.28338(19) 0.45158(17) 0.20517(12) 0.0356(4) Uani 1 1 d . . . . .
N3 N 0.2626(2) 0.44354(17) -0.01645(12) 0.0406(4) Uani 1 1 d . . . . .
N4 N 0.1813(2) 0.66904(19) -0.33303(13) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.56303(18) 0.09083(18) 0.68686(12) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.66826(17) 0.06764(17) 0.76142(12) 0.0194(3) Uani 1 1 d . . . . .
C3 C 0.63401(18) 0.05916(19) 0.86493(12) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.5463 0.0668 0.8878 0.031 Uiso 1 1 calc R U . . .
C4 C 0.73156(19) 0.0392(2) 0.93423(12) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.86020(18) 0.02471(18) 0.89935(12) 0.0241(3) Uani 1 1 d . . . . .
H5A H 0.9237 0.0088 0.9455 0.029 Uiso 1 1 calc R U . . .
C6 C 0.89503(17) 0.03373(17) 0.79607(12) 0.0193(3) Uani 1 1 d . . . . .
C7 C 0.79958(17) 0.05617(17) 0.72664(11) 0.0193(3) Uani 1 1 d . . . . .
H7 H 0.8232 0.0635 0.6575 0.023 Uiso 1 1 calc R U . . .
C8 C 1.04118(18) 0.02488(18) 0.76368(12) 0.0238(3) Uani 1 1 d . . . . .
C9 C 0.4415(2) 0.2621(2) 0.46930(14) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.5231 0.2418 0.4866 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4641(2) 0.3619(2) 0.40183(15) 0.0365(4) Uani 1 1 d . . . . .
H10 H 0.5602 0.4089 0.3756 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3439(2) 0.3925(2) 0.37286(13) 0.0316(4) Uani 1 1 d . . . . .
C12 C 0.2022(2) 0.3136(2) 0.41057(15) 0.0380(4) Uani 1 1 d . . . . .
H12 H 0.1165 0.3252 0.3891 0.046 Uiso 1 1 calc R U . . .
C13 C 0.1880(2) 0.2180(2) 0.47991(14) 0.0337(4) Uani 1 1 d . . . . .
H13 H 0.0925 0.1686 0.5064 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3659(3) 0.5092(2) 0.30600(15) 0.0420(5) Uani 1 1 d . . . . .
H14A H 0.3300 0.5755 0.3413 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4746 0.5623 0.2961 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2657(3) 0.5638(2) 0.15546(16) 0.0410(5) Uani 1 1 d . . . . .
H15A H 0.3662 0.6392 0.1456 0.049 Uiso 1 1 calc R U . . .
H15B H 0.2111 0.6057 0.1997 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1780(3) 0.5018(2) 0.05221(16) 0.0445(5) Uani 1 1 d . . . . .
H16A H 0.0777 0.4262 0.0621 0.053 Uiso 1 1 calc R U . . .
H16B H 0.1631 0.5759 0.0208 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2810(3) 0.3305(2) 0.03264(17) 0.0557(7) Uani 1 1 d . . . . .
H17A H 0.3387 0.2916 -0.0112 0.067 Uiso 1 1 calc R U . . .
H17B H 0.1807 0.2532 0.0398 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3636(3) 0.3882(2) 0.13761(15) 0.0432(5) Uani 1 1 d . . . . .
H18A H 0.3718 0.3109 0.1692 0.052 Uiso 1 1 calc R U . . .
H18B H 0.4669 0.4602 0.1298 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1823(3) 0.3830(2) -0.11749(17) 0.0573(7) Uani 1 1 d . . . . .
H19A H 0.0757 0.3217 -0.1068 0.069 Uiso 1 1 calc R U . . .
H19B H 0.2260 0.3223 -0.1517 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2607(3) 0.7207(2) -0.24231(16) 0.0410(5) Uani 1 1 d . . . . .
H20 H 0.3148 0.8197 -0.2268 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2674(2) 0.6350(2) -0.16964(15) 0.0394(5) Uani 1 1 d . . . . .
H21 H 0.3265 0.6762 -0.1078 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1858(2) 0.4883(2) -0.18968(15) 0.0383(5) Uani 1 1 d . . . . .
C23 C 0.1033(3) 0.4343(2) -0.28497(16) 0.0492(6) Uani 1 1 d . . . . .
H23 H 0.0475 0.3358 -0.3024 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1047(3) 0.5267(3) -0.35270(16) 0.0491(6) Uani 1 1 d . . . . .
H24 H 0.0492 0.4883 -0.4160 0.059 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1W 107.06(5) . . ?
O1 Zn1 O3 119.40(5) . 1_455 ?
O1 Zn1 N1 122.55(6) . . ?
O1W Zn1 N1 103.44(5) . . ?
O3 Zn1 O1W 104.18(5) 1_455 . ?
O3 Zn1 N1 97.92(5) 1_455 . ?
C1 O1 Zn1 119.58(10) . . ?
Zn1 O1W H1WA 113.7 . . ?
Zn1 O1W H1WB 116.0 . . ?
H1WA O1W H1WB 108.2 . . ?
C8 O3 Zn1 120.17(11) . 1_655 ?
C4 O5 H5 109.5 . . ?
C9 N1 Zn1 124.30(11) . . ?
C9 N1 C13 117.54(15) . . ?
C13 N1 Zn1 118.10(12) . . ?
C14 N2 C15 110.84(16) . . ?
C14 N2 C18 110.78(17) . . ?
C18 N2 C15 109.23(15) . . ?
C16 N3 C17 108.16(17) . . ?
C19 N3 C16 111.9(2) . . ?
C19 N3 C17 109.04(16) . . ?
C20 N4 C24 116.77(17) . . ?
O1 C1 C2 116.30(13) . . ?
O2 C1 O1 123.06(15) . . ?
O2 C1 C2 120.64(14) . . ?
C3 C2 C1 119.49(14) . . ?
C3 C2 C7 120.38(14) . . ?
C7 C2 C1 120.13(13) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.71(14) . . ?
C4 C3 H3 120.1 . . ?
O5 C4 C3 117.46(15) . . ?
O5 C4 C5 122.58(15) . . ?
C5 C4 C3 119.96(15) . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.43(14) . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 119.96(14) . . ?
C5 C6 C8 118.07(13) . . ?
C7 C6 C8 121.91(14) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.53(14) . . ?
C6 C7 H7 120.2 . . ?
O3 C8 C6 115.50(14) . . ?
O4 C8 O3 124.43(15) . . ?
O4 C8 C6 120.05(15) . . ?
N1 C9 H9 118.7 . . ?
N1 C9 C10 122.53(17) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.14(18) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 122.10(18) . . ?
C12 C11 C10 116.97(17) . . ?
C12 C11 C14 120.90(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.98(17) . . ?
C13 C12 H12 120.0 . . ?
N1 C13 C12 122.61(17) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C14 C11 112.01(16) . . ?
N2 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
N2 C15 C16 110.03(17) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
N3 C16 C15 110.04(17) . . ?
N3 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
N3 C17 C18 110.97(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N2 C18 C17 111.34(19) . . ?
N2 C18 H18A 109.4 . . ?
N2 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N3 C19 H19A 108.2 . . ?
N3 C19 H19B 108.2 . . ?
N3 C19 C22 116.48(18) . . ?
H19A C19 H19B 107.3 . . ?
C22 C19 H19A 108.2 . . ?
C22 C19 H19B 108.2 . . ?
N4 C20 H20 118.2 . . ?
N4 C20 C21 123.51(19) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.39(19) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C19 124.88(18) . . ?
C21 C22 C23 117.02(18) . . ?
C23 C22 C19 118.09(18) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.2 . . ?
N4 C24 C23 123.63(19) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
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
Zn1 O1 1.9393(11) . ?
Zn1 O1W 1.9972(13) . ?
Zn1 O3 1.9441(11) 1_455 ?
Zn1 N1 2.0498(14) . ?
O1 C1 1.2715(19) . ?
O1W H1WA 0.7886 . ?
O1W H1WB 0.8455 . ?
O2 C1 1.228(2) . ?
O3 Zn1 1.9441(11) 1_655 ?
O3 C8 1.277(2) . ?
O4 C8 1.226(2) . ?
O5 H5 0.8200 . ?
O5 C4 1.3610(19) . ?
N1 C9 1.338(2) . ?
N1 C13 1.346(2) . ?
N2 C14 1.456(2) . ?
N2 C15 1.461(2) . ?
N2 C18 1.456(3) . ?
N3 C16 1.462(3) . ?
N3 C17 1.468(2) . ?
N3 C19 1.454(3) . ?
N4 C20 1.329(3) . ?
N4 C24 1.333(3) . ?
C1 C2 1.508(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.394(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(2) . ?
C4 C5 1.384(2) . ?
C5 H5A 0.9300 . ?
C5 C6 1.387(2) . ?
C6 C7 1.391(2) . ?
C6 C8 1.510(2) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C11 C12 1.383(3) . ?
C11 C14 1.508(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.505(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.502(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C22 1.505(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(3) . ?
C22 C23 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(3) . ?
C24 H24 0.9300 . ?
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
Zn1 O1 C1 O2 15.5(2) . . . . ?
Zn1 O1 C1 C2 -164.84(11) . . . . ?
Zn1 O3 C8 O4 2.1(3) 1_655 . . . ?
Zn1 O3 C8 C6 -179.66(10) 1_655 . . . ?
Zn1 N1 C9 C10 -173.40(15) . . . . ?
Zn1 N1 C13 C12 175.39(15) . . . . ?
O1 C1 C2 C3 -10.6(2) . . . . ?
O1 C1 C2 C7 169.95(15) . . . . ?
O2 C1 C2 C3 169.04(18) . . . . ?
O2 C1 C2 C7 -10.4(3) . . . . ?
O5 C4 C5 C6 -177.89(17) . . . . ?
N1 C9 C10 C11 -1.3(3) . . . . ?
N2 C15 C16 N3 -61.6(2) . . . . ?
N3 C17 C18 N2 57.4(3) . . . . ?
N3 C19 C22 C21 4.8(4) . . . . ?
N3 C19 C22 C23 -176.6(2) . . . . ?
N4 C20 C21 C22 -1.4(3) . . . . ?
C1 C2 C3 C4 -179.35(16) . . . . ?
C1 C2 C7 C6 -179.53(14) . . . . ?
C2 C3 C4 O5 178.19(17) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C4 C5 C6 C8 176.83(16) . . . . ?
C5 C6 C7 C2 -0.8(2) . . . . ?
C5 C6 C8 O3 -164.77(16) . . . . ?
C5 C6 C8 O4 13.6(2) . . . . ?
C7 C2 C3 C4 0.1(3) . . . . ?
C7 C6 C8 O3 12.6(2) . . . . ?
C7 C6 C8 O4 -169.02(17) . . . . ?
C8 C6 C7 C2 -178.14(14) . . . . ?
C9 N1 C13 C12 -2.1(3) . . . . ?
C9 C10 C11 C12 -3.2(3) . . . . ?
C9 C10 C11 C14 175.02(18) . . . . ?
C10 C11 C12 C13 4.9(3) . . . . ?
C10 C11 C14 N2 114.1(2) . . . . ?
C11 C12 C13 N1 -2.4(3) . . . . ?
C12 C11 C14 N2 -67.8(3) . . . . ?
C13 N1 C9 C10 3.9(3) . . . . ?
C14 N2 C15 C16 -179.11(18) . . . . ?
C14 N2 C18 C17 -179.06(17) . . . . ?
C14 C11 C12 C13 -173.33(18) . . . . ?
C15 N2 C14 C11 162.19(17) . . . . ?
C15 N2 C18 C17 -56.7(2) . . . . ?
C16 N3 C17 C18 -58.1(3) . . . . ?
C16 N3 C19 C22 74.5(3) . . . . ?
C17 N3 C16 C15 60.1(2) . . . . ?
C17 N3 C19 C22 -165.9(2) . . . . ?
C18 N2 C14 C11 -76.4(2) . . . . ?
C18 N2 C15 C16 58.6(2) . . . . ?
C19 N3 C16 C15 -179.71(16) . . . . ?
C19 N3 C17 C18 -180.0(2) . . . . ?
C19 C22 C23 C24 -179.6(2) . . . . ?
C20 N4 C24 C23 0.7(4) . . . . ?
C20 C21 C22 C19 -179.7(2) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 N4 -0.3(4) . . . . ?
C24 N4 C20 C21 0.2(3) . . . . ?

_cod_database_fobs_code 2312356
