#------------------------------------------------------------------------------
#$Date: 2025-03-04 04:23:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250072.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_7250072
loop_
_publ_author_name
'Chen, Wei-Hao'
'Chen, Yen-Hsin'
'Thapa, Kedar Bahadur'
'Liu, Shih-Miao'
'Chen, Jhy-Der'
_publ_section_title
;
 Coordination polymers constructed from bis-pyridyl-bis-amides and
 1,4,5,8-naphthalenetetracarboxylic acid: ligand transformation and metal
 ion sensing
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              606
_journal_page_last               615
_journal_paper_doi               10.1039/D4CE01119H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C39 H19 N4 O14 Zn'
_chemical_formula_weight         832.95
_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_method           SHELXL-2019/1
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.295(9)
_cell_angle_beta                 99.972(10)
_cell_angle_gamma                105.313(8)
_cell_formula_units_Z            2
_cell_length_a                   10.256(3)
_cell_length_b                   12.694(4)
_cell_length_c                   13.590(5)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.29
_cell_volume                     1652.7(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(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  0.1137
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30296
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         1.547
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0838
_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)+(0.1042P)²+8.3159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3613
_reflns_number_total             5836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01119h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1652.6(9)
_cod_database_code               7250072
_shelx_shelxl_version_number     2019/1
_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   0.733
_shelx_estimated_absorpt_t_max   0.852
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
Zn Zn 0.85452(9) 0.93012(8) 0.63483(7) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.3563(6) 0.6920(5) 0.4232(5) 0.0570(19) Uani 1 1 d . . . . .
O2 O 0.2149(6) 0.7921(5) 0.7105(4) 0.0438(15) Uani 1 1 d . . . . .
O3 O 0.7507(7) 0.8309(5) 1.0699(5) 0.0522(17) Uani 1 1 d . . . . .
O4 O 0.8038(9) 0.5742(6) 0.8294(6) 0.083(3) Uani 1 1 d . . . . .
O5 O 0.7914(5) 0.7783(5) 0.5385(4) 0.0372(14) Uani 1 1 d . . . . .
O6 O 0.7849(5) 0.8486(4) 0.3947(4) 0.0355(13) Uani 1 1 d . . . . .
O7 O 1.0657(5) 0.8129(5) 0.4455(4) 0.0361(14) Uani 1 1 d . . . . .
O8 O 1.0676(5) 0.8995(4) 0.3105(4) 0.0379(14) Uani 1 1 d . . . . .
O9 O 0.4916(6) 0.2726(5) 0.1874(5) 0.0502(17) Uani 1 1 d . . . . .
O10 O 0.6703(6) 0.3123(5) 0.1118(5) 0.0496(16) Uani 1 1 d . . . . .
O11 O 0.8469(7) 0.3550(5) 0.0315(5) 0.064(2) Uani 1 1 d . . . . .
O12 O 1.0434(5) 0.9500(4) 0.6005(4) 0.0338(13) Uani 1 1 d . . . . .
H12B H 1.083401 1.017675 0.600183 0.041 Uiso 1 1 d R U . . .
H12C H 1.038211 0.910775 0.543584 0.041 Uiso 1 1 d R U . . .
N1 N 0.6475(6) 0.9343(5) 0.6248(5) 0.0301(15) Uani 1 1 d . . . . .
N2 N 0.2899(6) 0.7413(5) 0.5691(5) 0.0253(14) Uani 1 1 d . . . . .
N3 N 0.9109(6) 0.8907(5) 0.7772(4) 0.0274(15) Uani 1 1 d . . . . .
N4 N 0.7718(7) 0.7040(5) 0.9454(5) 0.0330(16) Uani 1 1 d . . . . .
C1 C 0.5399(8) 0.8427(7) 0.6025(6) 0.0303(18) Uani 1 1 d . . . . .
H1A H 0.557580 0.774450 0.591951 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4035(8) 0.8430(6) 0.5940(6) 0.0296(18) Uani 1 1 d . . . . .
C3 C 0.3782(8) 0.9458(7) 0.6085(6) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.287849 0.949550 0.602574 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4871(8) 1.0419(7) 0.6318(7) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.472131 1.111201 0.642346 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6187(9) 1.0324(7) 0.6390(7) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.692275 1.097259 0.654498 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2732(8) 0.6696(7) 0.4769(6) 0.0341(19) Uani 1 1 d . . . . .
C7 C 0.1560(7) 0.5673(7) 0.4522(6) 0.0288(18) Uani 1 1 d . . . . .
C8 C 0.1925(7) 0.7266(6) 0.6322(6) 0.0266(17) Uani 1 1 d . . . . .
C9 C 0.1391(8) 0.4879(7) 0.3674(6) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.204011 0.499533 0.326780 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0284(8) 0.3915(7) 0.3410(6) 0.035(2) Uani 1 1 d . . . . .
H10A H 0.020709 0.339372 0.284100 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0706(7) 0.3730(6) 0.3994(5) 0.0256(17) Uani 1 1 d . . . . .
C12 C -0.0568(7) 0.4501(6) 0.4862(6) 0.0259(17) Uani 1 1 d . . . . .
C13 C 1.0421(8) 0.9407(7) 0.8324(6) 0.0336(19) Uani 1 1 d . . . . .
H13A H 1.102931 0.991708 0.805672 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0872(9) 0.9180(7) 0.9266(6) 0.041(2) Uani 1 1 d . . . . .
H14A H 1.176412 0.955671 0.963318 0.049 Uiso 1 1 calc R U . . .
C15 C 1.0021(9) 0.8405(7) 0.9668(6) 0.042(2) Uani 1 1 d . . . . .
H15A H 1.032928 0.823380 1.029603 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8686(8) 0.7882(6) 0.9109(6) 0.0305(18) Uani 1 1 d . . . . .
C17 C 0.8273(8) 0.8163(6) 0.8177(6) 0.0326(19) Uani 1 1 d . . . . .
H17A H 0.736976 0.781824 0.781439 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7139(9) 0.7365(7) 1.0264(6) 0.0328(19) Uani 1 1 d . . . . .
C19 C 0.6035(8) 0.6480(6) 1.0514(5) 0.0260(17) Uani 1 1 d . . . . .
C20 C 0.5448(9) 0.6724(7) 1.1308(6) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.579285 0.741918 1.172610 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5567(7) 0.5402(6) 0.9903(5) 0.0245(16) Uani 1 1 d . . . . .
C22 C 0.6195(8) 0.5131(6) 0.9107(5) 0.0262(17) Uani 1 1 d . . . . .
C23 C 0.5684(9) 0.4079(7) 0.8507(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.609324 0.390089 0.797423 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7370(10) 0.5958(7) 0.8902(7) 0.043(2) Uani 1 1 d . . . . .
C25 C 0.7833(7) 0.7719(6) 0.4437(6) 0.0284(18) Uani 1 1 d . . . . .
C26 C 0.7576(7) 0.6560(6) 0.3817(6) 0.0243(17) Uani 1 1 d . . . . .
C27 C 0.8295(7) 0.6328(6) 0.3036(5) 0.0256(17) Uani 1 1 d . . . . .
C28 C 0.7776(7) 0.5258(6) 0.2397(5) 0.0259(17) Uani 1 1 d . . . . .
C29 C 0.8415(8) 0.4974(7) 0.1596(6) 0.0292(18) Uani 1 1 d . . . . .
C30 C 0.7912(9) 0.3852(7) 0.0961(7) 0.041(2) Uani 1 1 d . . . . .
C31 C 0.5996(8) 0.3390(7) 0.1848(6) 0.0319(19) Uani 1 1 d . . . . .
C32 C 0.6592(7) 0.4467(6) 0.2548(6) 0.0259(17) Uani 1 1 d . . . . .
C33 C 0.5960(8) 0.4704(6) 0.3316(6) 0.0334(19) Uani 1 1 d . . . . .
H33A H 0.519565 0.417707 0.341794 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6472(8) 0.5742(7) 0.3947(6) 0.035(2) Uani 1 1 d . . . . .
H34A H 0.604704 0.588728 0.447917 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9527(9) 0.5740(7) 0.1410(6) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.992851 0.556041 0.087309 0.046 Uiso 1 1 calc R U . . .
C36 C 1.0051(8) 0.6787(7) 0.2028(6) 0.0342(19) Uani 1 1 d . . . . .
H36A H 1.080023 0.729701 0.188869 0.041 Uiso 1 1 calc R U . . .
C37 C 0.9504(8) 0.7096(6) 0.2836(6) 0.0274(17) Uani 1 1 d . . . . .
C38 C 1.0316(7) 0.8175(6) 0.3539(6) 0.0257(17) Uani 1 1 d . . . . .
C39 C 0.4972(14) 0.0040(12) 0.0510(9) 0.082(4) Uiso 1 1 d D . . . .
O13 O 0.568(3) 0.1234(19) 0.087(2) 0.346(14) Uiso 1 1 d D . . . .
H13B H 0.600367 0.151461 0.039828 0.415 Uiso 1 1 d R U . . .
O14 O 0.429(4) -0.079(2) 0.090(3) 0.45(2) Uiso 1 1 d D . . . .
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
O12 Zn O5 87.0(2) . . ?
O12 Zn N3 95.2(2) . . ?
O5 Zn N3 103.4(2) . . ?
O12 Zn O8 83.1(2) . 2_776 ?
O5 Zn O8 161.5(2) . 2_776 ?
N3 Zn O8 93.1(2) . 2_776 ?
O12 Zn N1 160.0(2) . . ?
O5 Zn N1 91.9(2) . . ?
N3 Zn N1 104.5(2) . . ?
O8 Zn N1 92.0(2) 2_776 . ?
C25 O5 Zn 121.1(5) . . ?
C38 O8 Zn 132.4(5) . 2_776 ?
C31 O10 C30 123.6(7) . . ?
Zn O12 H12B 111.5 . . ?
Zn O12 H12C 111.8 . . ?
H12B O12 H12C 109.5 . . ?
C1 N1 C5 116.7(7) . . ?
C1 N1 Zn 122.8(5) . . ?
C5 N1 Zn 120.5(5) . . ?
C6 N2 C8 123.6(6) . . ?
C6 N2 C2 117.8(6) . . ?
C8 N2 C2 118.1(6) . . ?
C17 N3 C13 117.2(6) . . ?
C17 N3 Zn 124.2(5) . . ?
C13 N3 Zn 118.6(5) . . ?
C24 N4 C18 125.2(7) . . ?
C24 N4 C16 116.2(6) . . ?
C18 N4 C16 118.5(6) . . ?
N1 C1 C2 124.0(8) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.5(7) . . ?
C1 C2 N2 122.1(7) . . ?
C3 C2 N2 120.5(7) . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
N1 C5 C4 123.9(8) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
O1 C6 N2 119.8(7) . . ?
O1 C6 C7 123.1(8) . . ?
N2 C6 C7 117.1(6) . . ?
C9 C7 C12 119.0(7) . 2_566 ?
C9 C7 C6 120.6(7) . . ?
C12 C7 C6 120.4(7) 2_566 . ?
O2 C8 N2 119.4(7) . . ?
O2 C8 C11 123.2(7) . 2_566 ?
N2 C8 C11 117.3(7) . 2_566 ?
C7 C9 C10 122.1(7) . . ?
C7 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 120.1(7) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 C8 119.9(7) . 2_566 ?
C12 C11 C8 120.4(7) . 2_566 ?
C11 C12 C7 120.9(7) . 2_566 ?
C11 C12 C12 120.6(8) . 2_566 ?
C7 C12 C12 118.5(9) 2_566 2_566 ?
N3 C13 C14 121.9(7) . . ?
N3 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C16 117.9(8) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 N4 118.7(7) . . ?
C15 C16 N4 122.3(7) . . ?
N3 C17 C16 123.3(7) . . ?
N3 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
O3 C18 N4 120.7(7) . . ?
O3 C18 C19 123.2(7) . . ?
N4 C18 C19 116.1(7) . . ?
C20 C19 C21 120.6(7) . . ?
C20 C19 C18 119.6(7) . . ?
C21 C19 C18 119.8(7) . . ?
C19 C20 C23 119.9(7) . 2_667 ?
C19 C20 H20A 120.0 . . ?
C23 C20 H20A 120.0 2_667 . ?
C22 C21 C21 119.8(9) . 2_667 ?
C22 C21 C19 121.0(7) . . ?
C21 C21 C19 119.1(8) 2_667 . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 C24 120.4(7) . . ?
C21 C22 C24 120.2(7) . . ?
C22 C23 C20 121.0(7) . 2_667 ?
C22 C23 H23A 119.5 . . ?
C20 C23 H23A 119.5 2_667 . ?
O4 C24 N4 119.8(8) . . ?
O4 C24 C22 123.1(8) . . ?
N4 C24 C22 117.1(7) . . ?
O6 C25 O5 126.8(7) . . ?
O6 C25 C26 116.5(7) . . ?
O5 C25 C26 116.6(7) . . ?
C34 C26 C27 119.3(7) . . ?
C34 C26 C25 116.2(7) . . ?
C27 C26 C25 124.0(6) . . ?
C28 C27 C26 117.6(6) . . ?
C28 C27 C37 117.1(7) . . ?
C26 C27 C37 125.3(7) . . ?
C29 C28 C32 119.1(7) . . ?
C29 C28 C27 120.9(7) . . ?
C32 C28 C27 120.1(7) . . ?
C35 C29 C28 120.1(7) . . ?
C35 C29 C30 119.0(7) . . ?
C28 C29 C30 120.8(7) . . ?
O11 C30 O10 119.3(8) . . ?
O11 C30 C29 123.4(8) . . ?
O10 C30 C29 117.3(7) . . ?
O9 C31 O10 118.1(7) . . ?
O9 C31 C32 123.4(7) . . ?
O10 C31 C32 118.4(7) . . ?
C33 C32 C28 120.8(7) . . ?
C33 C32 C31 118.9(7) . . ?
C28 C32 C31 120.2(7) . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C26 C34 C33 122.9(8) . . ?
C26 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
C29 C35 C36 119.8(7) . . ?
C29 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 122.7(7) . . ?
C37 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
C36 C37 C27 119.4(7) . . ?
C36 C37 C38 116.7(7) . . ?
C27 C37 C38 123.5(7) . . ?
O7 C38 O8 127.9(7) . . ?
O7 C38 C37 116.6(6) . . ?
O8 C38 C37 115.1(7) . . ?
O14 C39 C39 124(2) . 2_655 ?
O14 C39 O13 135.7(19) . . ?
C39 C39 O13 99.9(18) 2_655 . ?
C39 O13 H13B 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
Zn O12 2.029(5) . ?
Zn O5 2.063(5) . ?
Zn N3 2.084(6) . ?
Zn O8 2.084(6) 2_776 ?
Zn N1 2.119(6) . ?
O1 C6 1.216(9) . ?
O2 C8 1.211(9) . ?
O3 C18 1.197(9) . ?
O4 C24 1.212(10) . ?
O5 C25 1.267(9) . ?
O6 C25 1.246(9) . ?
O7 C38 1.247(9) . ?
O8 C38 1.264(9) . ?
O9 C31 1.211(9) . ?
O10 C31 1.384(10) . ?
O10 C30 1.405(10) . ?
O11 C30 1.204(10) . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8500 . ?
N1 C1 1.333(10) . ?
N1 C5 1.352(10) . ?
N2 C6 1.409(10) . ?
N2 C8 1.416(9) . ?
N2 C2 1.448(10) . ?
N3 C17 1.341(9) . ?
N3 C13 1.362(10) . ?
N4 C24 1.401(10) . ?
N4 C18 1.405(10) . ?
N4 C16 1.440(9) . ?
C1 C2 1.385(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.393(11) . ?
C3 C4 1.377(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(12) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.473(11) . ?
C7 C9 1.385(11) . ?
C7 C12 1.417(10) 2_566 ?
C8 C11 1.479(10) 2_566 ?
C9 C10 1.389(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.395(10) . ?
C12 C12 1.431(15) 2_566 ?
C13 C14 1.377(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.370(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.385(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.490(10) . ?
C19 C20 1.364(10) . ?
C19 C21 1.421(10) . ?
C20 C23 1.411(11) 2_667 ?
C20 H20A 0.9300 . ?
C21 C22 1.403(10) . ?
C21 C21 1.418(14) 2_667 ?
C22 C23 1.389(11) . ?
C22 C24 1.468(11) . ?
C23 H23A 0.9300 . ?
C25 C26 1.532(10) . ?
C26 C34 1.374(10) . ?
C26 C27 1.436(10) . ?
C27 C28 1.429(10) . ?
C27 C37 1.451(10) . ?
C28 C29 1.420(10) . ?
C28 C32 1.421(10) . ?
C29 C35 1.373(11) . ?
C29 C30 1.478(12) . ?
C31 C32 1.474(11) . ?
C32 C33 1.363(11) . ?
C33 C34 1.392(11) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.394(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(11) . ?
C36 H36A 0.9300 . ?
C37 C38 1.507(11) . ?
C39 O14 1.330(10) . ?
C39 C39 1.39(2) 2_655 ?
C39 O13 1.47(2) . ?
O13 H13B 0.8500 . ?
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
C5 N1 C1 C2 -0.5(11) . . . . ?
Zn N1 C1 C2 -179.0(6) . . . . ?
N1 C1 C2 C3 0.8(12) . . . . ?
N1 C1 C2 N2 179.7(7) . . . . ?
C6 N2 C2 C1 -58.7(10) . . . . ?
C8 N2 C2 C1 129.0(8) . . . . ?
C6 N2 C2 C3 120.2(8) . . . . ?
C8 N2 C2 C3 -52.1(10) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
N2 C2 C3 C4 -179.8(7) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C1 N1 C5 C4 0.1(12) . . . . ?
Zn N1 C5 C4 178.7(7) . . . . ?
C3 C4 C5 N1 -0.2(14) . . . . ?
C8 N2 C6 O1 174.7(8) . . . . ?
C2 N2 C6 O1 2.9(11) . . . . ?
C8 N2 C6 C7 -7.4(11) . . . . ?
C2 N2 C6 C7 -179.2(7) . . . . ?
O1 C6 C7 C9 3.3(13) . . . . ?
N2 C6 C7 C9 -174.5(7) . . . . ?
O1 C6 C7 C12 -175.2(8) . . . 2_566 ?
N2 C6 C7 C12 7.0(11) . . . 2_566 ?
C6 N2 C8 O2 179.9(7) . . . . ?
C2 N2 C8 O2 -8.3(10) . . . . ?
C6 N2 C8 C11 3.0(10) . . . 2_566 ?
C2 N2 C8 C11 174.7(6) . . . 2_566 ?
C12 C7 C9 C10 -0.3(13) 2_566 . . . ?
C6 C7 C9 C10 -178.8(8) . . . . ?
C7 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C12 -1.6(12) . . . . ?
C9 C10 C11 C8 176.5(7) . . . 2_566 ?
C10 C11 C12 C7 -179.4(7) . . . 2_566 ?
C8 C11 C12 C7 2.4(11) 2_566 . . 2_566 ?
C10 C11 C12 C12 1.8(13) . . . 2_566 ?
C8 C11 C12 C12 -176.4(8) 2_566 . . 2_566 ?
C17 N3 C13 C14 -1.1(12) . . . . ?
Zn N3 C13 C14 -179.3(7) . . . . ?
N3 C13 C14 C15 2.3(14) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C14 C15 C16 N4 178.8(8) . . . . ?
C24 N4 C16 C17 67.6(10) . . . . ?
C18 N4 C16 C17 -108.6(9) . . . . ?
C24 N4 C16 C15 -111.2(9) . . . . ?
C18 N4 C16 C15 72.6(11) . . . . ?
C13 N3 C17 C16 -0.7(12) . . . . ?
Zn N3 C17 C16 177.5(6) . . . . ?
C15 C16 C17 N3 1.2(13) . . . . ?
N4 C16 C17 N3 -177.6(7) . . . . ?
C24 N4 C18 O3 179.4(8) . . . . ?
C16 N4 C18 O3 -4.7(12) . . . . ?
C24 N4 C18 C19 -2.2(12) . . . . ?
C16 N4 C18 C19 173.6(7) . . . . ?
O3 C18 C19 C20 -3.4(13) . . . . ?
N4 C18 C19 C20 178.3(7) . . . . ?
O3 C18 C19 C21 174.3(8) . . . . ?
N4 C18 C19 C21 -4.0(11) . . . . ?
C21 C19 C20 C23 -3.5(12) . . . 2_667 ?
C18 C19 C20 C23 174.2(8) . . . 2_667 ?
C20 C19 C21 C22 -177.8(8) . . . . ?
C18 C19 C21 C22 4.6(11) . . . . ?
C20 C19 C21 C21 3.1(13) . . . 2_667 ?
C18 C19 C21 C21 -174.5(8) . . . 2_667 ?
C21 C21 C22 C23 1.0(13) 2_667 . . . ?
C19 C21 C22 C23 -178.1(7) . . . . ?
C21 C21 C22 C24 -179.9(9) 2_667 . . . ?
C19 C21 C22 C24 1.0(11) . . . . ?
C21 C22 C23 C20 -0.7(13) . . . 2_667 ?
C24 C22 C23 C20 -179.8(8) . . . 2_667 ?
C18 N4 C24 O4 -171.8(9) . . . . ?
C16 N4 C24 O4 12.2(13) . . . . ?
C18 N4 C24 C22 7.6(12) . . . . ?
C16 N4 C24 C22 -168.4(7) . . . . ?
C23 C22 C24 O4 -8.4(15) . . . . ?
C21 C22 C24 O4 172.6(10) . . . . ?
C23 C22 C24 N4 172.2(8) . . . . ?
C21 C22 C24 N4 -6.8(12) . . . . ?
Zn O5 C25 O6 -14.4(10) . . . . ?
Zn O5 C25 C26 170.7(4) . . . . ?
O6 C25 C26 C34 -123.4(8) . . . . ?
O5 C25 C26 C34 52.1(10) . . . . ?
O6 C25 C26 C27 48.4(10) . . . . ?
O5 C25 C26 C27 -136.1(7) . . . . ?
C34 C26 C27 C28 2.8(11) . . . . ?
C25 C26 C27 C28 -168.7(7) . . . . ?
C34 C26 C27 C37 -177.7(7) . . . . ?
C25 C26 C27 C37 10.8(12) . . . . ?
C26 C27 C28 C29 178.8(7) . . . . ?
C37 C27 C28 C29 -0.7(10) . . . . ?
C26 C27 C28 C32 -0.2(10) . . . . ?
C37 C27 C28 C32 -179.7(7) . . . . ?
C32 C28 C29 C35 177.4(7) . . . . ?
C27 C28 C29 C35 -1.6(11) . . . . ?
C32 C28 C29 C30 -3.4(11) . . . . ?
C27 C28 C29 C30 177.6(7) . . . . ?
C31 O10 C30 O11 179.3(8) . . . . ?
C31 O10 C30 C29 -1.9(12) . . . . ?
C35 C29 C30 O11 3.9(13) . . . . ?
C28 C29 C30 O11 -175.3(9) . . . . ?
C35 C29 C30 O10 -174.8(7) . . . . ?
C28 C29 C30 O10 6.0(11) . . . . ?
C30 O10 C31 O9 175.3(8) . . . . ?
C30 O10 C31 C32 -4.4(11) . . . . ?
C29 C28 C32 C33 179.2(7) . . . . ?
C27 C28 C32 C33 -1.8(11) . . . . ?
C29 C28 C32 C31 -3.1(11) . . . . ?
C27 C28 C32 C31 175.9(7) . . . . ?
O9 C31 C32 C33 5.1(12) . . . . ?
O10 C31 C32 C33 -175.2(7) . . . . ?
O9 C31 C32 C28 -172.6(8) . . . . ?
O10 C31 C32 C28 7.1(11) . . . . ?
C28 C32 C33 C34 1.2(12) . . . . ?
C31 C32 C33 C34 -176.6(7) . . . . ?
C27 C26 C34 C33 -3.6(12) . . . . ?
C25 C26 C34 C33 168.5(7) . . . . ?
C32 C33 C34 C26 1.6(13) . . . . ?
C28 C29 C35 C36 1.8(12) . . . . ?
C30 C29 C35 C36 -177.4(8) . . . . ?
C29 C35 C36 C37 0.4(13) . . . . ?
C35 C36 C37 C27 -2.8(12) . . . . ?
C35 C36 C37 C38 170.1(7) . . . . ?
C28 C27 C37 C36 2.8(10) . . . . ?
C26 C27 C37 C36 -176.6(7) . . . . ?
C28 C27 C37 C38 -169.5(7) . . . . ?
C26 C27 C37 C38 11.0(11) . . . . ?
Zn O8 C38 O7 -20.6(12) 2_776 . . . ?
Zn O8 C38 C37 166.7(5) 2_776 . . . ?
C36 C37 C38 O7 -123.6(8) . . . . ?
C27 C37 C38 O7 48.9(10) . . . . ?
C36 C37 C38 O8 50.0(10) . . . . ?
C27 C37 C38 O8 -137.5(7) . . . . ?
