#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:57:11 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134332.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_7134332
loop_
_publ_author_name
'Aliyeva, Vusala A.'
'André, Vânia'
'Martins, Luísa M. D. R. S.'
'Gurbanov, Atash V.'
'Gomila, Rosa M.'
'Frontera, Antonio'
'Cruz, Tiago F. C.'
'Mahmudov, Kamran T.'
_publ_section_title
;
 Chalcogen bonded metal--organic frameworks: insights from X-ray analysis
 and theoretical calculations
;
_journal_issue                   32
_journal_name_full               'Chemical Communications'
_journal_page_first              5962
_journal_page_last               5965
_journal_paper_doi               10.1039/D5CC00548E
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C21 H21 N5 O7 Se Zn'
_chemical_formula_weight         599.76
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.063(2)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                98.918(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0822(7)
_cell_length_b                   10.1131(7)
_cell_length_c                   11.3662(7)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.59
_cell_volume                     1138.63(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         1.802
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0578P)²+0.7678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4238
_reflns_number_total             5445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00548e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7134332--7134333.cif.'
_cod_database_code               7134332
_shelx_shelxl_version_number     2019/2
_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_min   0.505
_shelx_estimated_absorpt_t_max   0.701
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 0.85743(3) 0.93312(3) 0.75501(3) 0.01355(10) Uani 1 1 d . . . . .
Se1 Se 0.15352(3) -0.10563(3) -0.01947(3) 0.01644(10) Uani 1 1 d . . . . .
O1 O 0.7012(3) 0.4516(3) 0.0401(3) 0.0553(9) Uani 1 1 d . U . . .
O2 O 0.6395(3) 0.6115(3) 0.6410(2) 0.0269(6) Uani 1 1 d . . . . .
O2A O 0.9515(2) 0.8542(2) 0.1328(2) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.7250(2) 0.8285(2) 0.6389(2) 0.0243(5) Uani 1 1 d . . . . .
O4 O 0.9423(3) 0.7599(2) 0.7771(2) 0.0299(6) Uani 1 1 d . . . . .
O5 O 0.7650(2) 1.1044(2) 0.6959(2) 0.0237(5) Uani 1 1 d . . . . .
O6 O 1.0228(2) 1.0222(2) 0.6934(2) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.2807(3) -0.0651(3) -0.1190(2) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.2174(3) 0.0364(3) 0.0837(2) 0.0139(5) Uani 1 1 d . . . . .
N3 N 0.5771(3) 0.4628(3) 0.1993(2) 0.0185(6) Uani 1 1 d . . . . .
H3N H 0.512(4) 0.430(4) 0.232(3) 0.022 Uiso 1 1 d . U . . .
N4 N 0.9353(3) 0.5365(3) 0.7782(3) 0.0278(7) Uani 1 1 d . . . . .
N5 N 0.7064(3) 1.1827(3) 0.5233(3) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.5114(3) 0.2833(3) 0.0401(3) 0.0177(7) Uani 1 1 d . . . . .
C2 C 0.5451(3) 0.2265(3) -0.0732(3) 0.0190(7) Uani 1 1 d . . . . .
H2 H 0.619998 0.270644 -0.110282 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4736(3) 0.1123(3) -0.1285(3) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.498668 0.076068 -0.202736 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3599(3) 0.0468(3) -0.0739(3) 0.0160(6) Uani 1 1 d . . . . .
C5 C 0.3244(3) 0.1047(3) 0.0393(3) 0.0142(6) Uani 1 1 d . . . . .
C6 C 0.4030(3) 0.2245(3) 0.0952(3) 0.0176(7) Uani 1 1 d . . . . .
H6 H 0.380424 0.262811 0.169563 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6044(4) 0.4067(4) 0.0926(3) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.6592(3) 0.5724(3) 0.2671(3) 0.0142(6) Uani 1 1 d . . . . .
C9 C 0.6475(3) 0.5817(3) 0.3894(3) 0.0145(6) Uani 1 1 d . . . . .
H9 H 0.590628 0.513362 0.423784 0.017 Uiso 1 1 calc R U . . .
C10 C 0.7184(3) 0.6900(3) 0.4609(3) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.8078(3) 0.7856(3) 0.4107(3) 0.0156(6) Uani 1 1 d . . . . .
H11 H 0.858845 0.858481 0.459635 0.019 Uiso 1 1 calc R U . . .
C12 C 0.8226(3) 0.7749(3) 0.2900(3) 0.0147(6) Uani 1 1 d . . . . .
C13 C 0.7471(3) 0.6696(3) 0.2178(3) 0.0162(6) Uani 1 1 d . . . . .
H13 H 0.755550 0.663869 0.134685 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6936(3) 0.7077(3) 0.5917(3) 0.0168(6) Uani 1 1 d . . . . .
C14A C 0.9229(3) 0.8751(3) 0.2371(3) 0.0159(6) Uani 1 1 d . . . . .
C15 C 0.9142(4) 0.6542(3) 0.8241(3) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.878(4) 0.656(4) 0.899(4) 0.030(11) Uiso 1 1 d . . . . .
C16 C 0.9819(5) 0.5184(5) 0.6607(4) 0.0504(13) Uani 1 1 d . . . . .
H16A H 0.994179 0.604720 0.626370 0.076 Uiso 1 1 calc R U . . .
H16B H 0.915397 0.453631 0.611331 0.076 Uiso 1 1 calc R U . . .
H16C H 1.067735 0.484485 0.664419 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9104(5) 0.4178(4) 0.8423(5) 0.0538(14) Uani 1 1 d . . . . .
H17A H 0.874102 0.441404 0.918585 0.081 Uiso 1 1 calc R U . . .
H17B H 0.994875 0.383292 0.855604 0.081 Uiso 1 1 calc R U . . .
H17C H 0.845486 0.348570 0.795879 0.081 Uiso 1 1 calc R U . . .
C18 C 0.7781(4) 1.1174(3) 0.5895(3) 0.0236(7) Uani 1 1 d . . . . .
H18 H 0.846261 1.076300 0.552566 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7233(6) 1.1874(5) 0.3975(4) 0.0552(14) Uani 1 1 d . . . . .
H19A H 0.795871 1.138087 0.374044 0.083 Uiso 1 1 calc R U . . .
H19B H 0.746111 1.281186 0.380207 0.083 Uiso 1 1 calc R U . . .
H19C H 0.639445 1.146043 0.353269 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5985(5) 1.2457(6) 0.5727(4) 0.0629(17) Uani 1 1 d . . . . .
H20A H 0.593188 1.230650 0.656515 0.094 Uiso 1 1 calc R U . . .
H20B H 0.513098 1.206517 0.529941 0.094 Uiso 1 1 calc R U . . .
H20C H 0.616436 1.342535 0.565079 0.094 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'
Se Se -0.0929 2.2259 '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
O3 Zn1 O6 116.48(10) . . ?
O3 Zn1 N2 112.73(10) . 2_666 ?
O6 Zn1 N2 129.36(10) . 2_666 ?
O3 Zn1 O4 89.44(10) . . ?
O6 Zn1 O4 91.62(10) . . ?
N2 Zn1 O4 100.18(10) 2_666 . ?
O3 Zn1 O5 82.71(10) . . ?
O6 Zn1 O5 85.54(9) . . ?
N2 Zn1 O5 89.49(9) 2_666 . ?
O4 Zn1 O5 169.38(10) . . ?
N1 Se1 N2 93.08(12) . . ?
C14 O3 Zn1 138.9(2) . . ?
C15 O4 Zn1 137.8(3) . . ?
C18 O5 Zn1 112.3(2) . . ?
C14A O6 Zn1 111.32(19) 2_776 . ?
C4 N1 Se1 108.3(2) . . ?
C5 N2 Se1 108.0(2) . . ?
C5 N2 Zn1 128.9(2) . 2_666 ?
Se1 N2 Zn1 122.81(13) . 2_666 ?
C7 N3 C8 125.7(3) . . ?
C7 N3 H3N 119(3) . . ?
C8 N3 H3N 115(3) . . ?
C15 N4 C16 121.4(3) . . ?
C15 N4 C17 121.6(3) . . ?
C16 N4 C17 116.9(3) . . ?
C18 N5 C20 120.4(3) . . ?
C18 N5 C19 122.4(3) . . ?
C20 N5 C19 117.1(3) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 C7 123.5(3) . . ?
C2 C1 C7 115.7(3) . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
N1 C4 C3 125.2(3) . . ?
N1 C4 C5 115.8(3) . . ?
C3 C4 C5 119.0(3) . . ?
N2 C5 C6 125.0(3) . . ?
N2 C5 C4 114.8(3) . . ?
C6 C5 C4 120.2(3) . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O1 C7 N3 122.3(3) . . ?
O1 C7 C1 120.0(3) . . ?
N3 C7 C1 117.7(3) . . ?
C13 C8 C9 119.5(3) . . ?
C13 C8 N3 123.5(3) . . ?
C9 C8 N3 116.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 C14 120.1(3) . . ?
C11 C10 C14 120.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C14A 120.0(3) . . ?
C13 C12 C14A 119.9(3) . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O2 C14 O3 125.8(3) . . ?
O2 C14 C10 119.9(3) . . ?
O3 C14 C10 114.2(3) . . ?
O2A C14A O6 123.9(3) . 2_776 ?
O2A C14A C12 120.0(3) . . ?
O6 C14A C12 116.1(3) 2_776 . ?
O4 C15 N4 124.3(4) . . ?
O4 C15 H15 120(2) . . ?
N4 C15 H15 116(2) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 N5 125.8(3) . . ?
O5 C18 H18 117.1 . . ?
N5 C18 H18 117.1 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 O3 1.952(2) . ?
Zn1 O6 1.956(2) . ?
Zn1 N2 2.027(3) 2_666 ?
Zn1 O4 2.095(2) . ?
Zn1 O5 2.230(2) . ?
Se1 N1 1.770(3) . ?
Se1 N2 1.791(2) . ?
O1 C7 1.214(4) . ?
O2 C14 1.231(4) . ?
O2A C14A 1.239(4) . ?
O3 C14 1.277(4) . ?
O4 C15 1.236(4) . ?
O5 C18 1.239(4) . ?
O6 C14A 1.283(4) 2_776 ?
N1 C4 1.328(4) . ?
N2 C5 1.331(4) . ?
N3 C7 1.350(4) . ?
N3 C8 1.421(4) . ?
N3 H3N 0.81(4) . ?
N4 C15 1.309(4) . ?
N4 C16 1.440(5) . ?
N4 C17 1.453(5) . ?
N5 C18 1.310(4) . ?
N5 C20 1.452(5) . ?
N5 C19 1.452(5) . ?
C1 C6 1.365(4) . ?
C1 C2 1.439(4) . ?
C1 C7 1.501(4) . ?
C2 C3 1.351(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.447(4) . ?
C5 C6 1.423(4) . ?
C6 H6 0.9500 . ?
C8 C13 1.390(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 C14 1.517(4) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(4) . ?
C12 C14A 1.501(4) . ?
C13 H13 0.9500 . ?
C15 H15 0.93(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
_geom_hbond_publ_flag
N3 H3N O2 0.81(4) 2.17(4) 2.948(3) 163(4) 2_666 yes
C6 H6 O2 0.95 2.43 3.373(4) 169.7 2_666 yes
C9 H9 O2 0.95 2.51 3.217(4) 131.3 2_666 yes
C13 H13 O1 0.95 2.29 2.823(4) 114.8 . yes
C17 H17A O1 0.98 2.28 3.179(5) 152.4 1_556 yes
C17 H17B O2A 0.98 2.56 3.297(5) 132.5 2_766 yes
C18 H18 O6 0.95 2.50 3.016(4) 114.2 . yes
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
N2 Se1 N1 C4 -0.5(2) . . . . ?
N1 Se1 N2 C5 0.9(2) . . . . ?
N1 Se1 N2 Zn1 -173.52(17) . . . 2_666 ?
C6 C1 C2 C3 -1.3(5) . . . . ?
C7 C1 C2 C3 177.2(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
Se1 N1 C4 C3 -179.5(3) . . . . ?
Se1 N1 C4 C5 0.0(4) . . . . ?
C2 C3 C4 N1 179.5(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
Se1 N2 C5 C6 179.9(3) . . . . ?
Zn1 N2 C5 C6 -6.1(5) 2_666 . . . ?
Se1 N2 C5 C4 -1.1(3) . . . . ?
Zn1 N2 C5 C4 172.9(2) 2_666 . . . ?
N1 C4 C5 N2 0.8(4) . . . . ?
C3 C4 C5 N2 -179.7(3) . . . . ?
N1 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C7 C1 C6 C5 -177.7(3) . . . . ?
N2 C5 C6 C1 179.2(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C8 N3 C7 O1 -4.5(6) . . . . ?
C8 N3 C7 C1 174.5(3) . . . . ?
C6 C1 C7 O1 177.9(4) . . . . ?
C2 C1 C7 O1 -0.5(6) . . . . ?
C6 C1 C7 N3 -1.1(5) . . . . ?
C2 C1 C7 N3 -179.5(3) . . . . ?
C7 N3 C8 C13 26.6(5) . . . . ?
C7 N3 C8 C9 -154.3(3) . . . . ?
C13 C8 C9 C10 2.8(5) . . . . ?
N3 C8 C9 C10 -176.3(3) . . . . ?
C8 C9 C10 C11 -3.9(5) . . . . ?
C8 C9 C10 C14 173.2(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C14 C10 C11 C12 -175.0(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C10 C11 C12 C14A -177.6(3) . . . . ?
C11 C12 C13 C8 -1.8(5) . . . . ?
C14A C12 C13 C8 176.6(3) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
N3 C8 C13 C12 179.0(3) . . . . ?
Zn1 O3 C14 O2 72.3(5) . . . . ?
Zn1 O3 C14 C10 -112.4(3) . . . . ?
C9 C10 C14 O2 19.1(5) . . . . ?
C11 C10 C14 O2 -163.9(3) . . . . ?
C9 C10 C14 O3 -156.5(3) . . . . ?
C11 C10 C14 O3 20.5(4) . . . . ?
C11 C12 C14A O2A 168.7(3) . . . . ?
C13 C12 C14A O2A -9.7(5) . . . . ?
C11 C12 C14A O6 -9.5(4) . . . 2_776 ?
C13 C12 C14A O6 172.1(3) . . . 2_776 ?
Zn1 O4 C15 N4 140.3(3) . . . . ?
C16 N4 C15 O4 -6.4(6) . . . . ?
C17 N4 C15 O4 174.8(4) . . . . ?
Zn1 O5 C18 N5 160.7(3) . . . . ?
C20 N5 C18 O5 -1.3(6) . . . . ?
C19 N5 C18 O5 -176.7(4) . . . . ?
