#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:27:02 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518784.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_4518784
loop_
_publ_author_name
'Roztocki, Kornel'
'Rauche, Marcus'
'Bon, Volodymyr'
'Kaskel, Stefan'
'Brunner, Eike'
'Matoga, Dariusz'
_publ_section_title
;
 Combining In Situ Techniques (XRD, IR, and ¹³C NMR) and
 Gas Adsorption Measurements Reveals CO₂-Induced Structural
 Transitions and High CO₂/CH₄ Selectivity for a
 Flexible Metal-Organic Framework JUK-8.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              28503
_journal_page_last               28513
_journal_paper_doi               10.1021/acsami.1c07268
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C34 H24 N6 O7 Zn'
_chemical_formula_weight         693.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.980(3)
_cell_length_b                   18.060(4)
_cell_length_c                   27.940(6)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      4.7
_cell_volume                     6531(3)
_computing_cell_refinement       'XDSAPP 2.0 Sparta et al., 2016'
_computing_data_collection       MXCUBE
_computing_data_reduction        'XDSAPP 2.0 Sparta et al., 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8939
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16757
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        31.684
_diffrn_reflns_theta_max         31.684
_diffrn_reflns_theta_min         1.839
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    1.488
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0556
_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)+(0.0815P)²+13.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3658
_reflns_number_total             4727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c07268_si_002.cif
_cod_data_source_block           c2c_a
_cod_depositor_comments
'Adding full bibliography for 4518783--4518785.cif.'
_cod_original_cell_volume        6531(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4518784
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.24952(5) 0.87681(3) 0.30617(2) 0.0635(2) Uani 1 1 d . . . . .
O1 O 0.9095(3) 0.4531(2) 0.59771(13) 0.0771(10) Uani 1 1 d . . . . .
O2 O 0.7105(3) 0.6348(2) 0.49844(17) 0.0921(13) Uani 1 1 d . . . . .
O3 O 0.2305(3) 1.04767(18) -0.12614(11) 0.0646(8) Uani 1 1 d . . . . .
O4 O 0.1657(3) 1.15936(19) -0.13862(12) 0.0763(10) Uani 1 1 d . . . . .
O5 O 0.0252(3) 1.10358(19) 0.07064(12) 0.0701(9) Uani 1 1 d . . . . .
O6 O 0.3049(3) 0.9553(2) 0.24451(13) 0.0805(11) Uani 1 1 d . . . . .
O7 O 0.1484(3) 0.9389(2) 0.26645(13) 0.0892(12) Uani 1 1 d . . . . .
N1 N 0.3979(3) 0.8526(2) 0.33275(14) 0.0649(10) Uani 1 1 d . . . . .
N2 N 0.6943(4) 0.7290(2) 0.42391(15) 0.0713(11) Uani 1 1 d . . . . .
N3 N 0.7876(4) 0.7048(2) 0.44362(17) 0.0759(12) Uani 1 1 d D . . . .
H3 H 0.837(3) 0.726(3) 0.4283(19) 0.091 Uiso 1 1 d D U . . .
N4 N 1.0830(3) 0.4697(2) 0.61411(15) 0.0643(10) Uani 1 1 d D . . . .
H4 H 1.140(3) 0.498(2) 0.6128(18) 0.077 Uiso 1 1 d D U . . .
N5 N 1.0896(3) 0.4097(2) 0.64408(15) 0.0703(11) Uani 1 1 d . . . . .
N6 N 1.2305(4) 0.2173(2) 0.76157(15) 0.0702(11) Uani 1 1 d . . . . .
C1 C 0.4848(4) 0.8832(3) 0.31889(17) 0.0651(13) Uani 1 1 d . . . . .
H1 H 0.479462 0.922024 0.295894 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5821(5) 0.8606(3) 0.33668(19) 0.0732(14) Uani 1 1 d . . . . .
H2 H 0.641953 0.883867 0.326140 0.088 Uiso 1 1 calc R U . . .
C3 C 0.5915(4) 0.8036(3) 0.37005(17) 0.0679(13) Uani 1 1 d . . . . .
C4 C 0.5017(4) 0.7711(3) 0.38388(17) 0.0680(13) Uani 1 1 d . . . . .
H4A H 0.505143 0.731119 0.406076 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4087(4) 0.7968(3) 0.36540(17) 0.0699(13) Uani 1 1 d . . . . .
H5 H 0.347893 0.774615 0.375848 0.084 Uiso 1 1 calc R U . . .
C6 C 0.6927(5) 0.7778(3) 0.3911(2) 0.0820(16) Uani 1 1 d . . . . .
H6 H 0.755050 0.797131 0.380363 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7897(4) 0.6554(3) 0.4809(2) 0.0692(13) Uani 1 1 d . . . . .
C8 C 0.8942(4) 0.6290(2) 0.49946(18) 0.0594(11) Uani 1 1 d . . . . .
C9 C 0.9860(4) 0.6530(2) 0.48224(18) 0.0655(13) Uani 1 1 d . . . . .
H9 H 0.984287 0.688439 0.457049 0.079 Uiso 1 1 calc R U . . .
C10 C 1.0807(4) 0.6257(3) 0.50154(19) 0.0699(13) Uani 1 1 d . . . . .
H10 H 1.143327 0.643320 0.490152 0.084 Uiso 1 1 calc R U . . .
C11 C 1.0828(4) 0.5732(3) 0.53706(17) 0.0634(12) Uani 1 1 d . . . . .
H11 H 1.147280 0.554096 0.549927 0.076 Uiso 1 1 calc R U . . .
C12 C 0.9917(4) 0.5475(2) 0.55449(17) 0.0592(11) Uani 1 1 d . . . . .
C13 C 0.8974(4) 0.5757(2) 0.53560(17) 0.0595(11) Uani 1 1 d . . . . .
H13 H 0.834922 0.558525 0.547400 0.071 Uiso 1 1 calc R U . . .
C14 C 0.9886(4) 0.4858(3) 0.59074(18) 0.0647(12) Uani 1 1 d . . . . .
C15 C 1.1762(4) 0.4017(3) 0.66835(19) 0.0675(13) Uani 1 1 d . . . . .
H15 H 1.229633 0.436948 0.665451 0.081 Uiso 1 1 calc R U . . .
C16 C 1.1933(4) 0.3386(3) 0.70053(19) 0.0704(13) Uani 1 1 d . . . . .
C17 C 1.2869(5) 0.3293(3) 0.72635(19) 0.0784(15) Uani 1 1 d . . . . .
H17 H 1.340520 0.364559 0.723819 0.094 Uiso 1 1 calc R U . . .
C18 C 1.3024(5) 0.2687(3) 0.7559(2) 0.0813(16) Uani 1 1 d . . . . .
H18 H 1.367894 0.263209 0.773142 0.098 Uiso 1 1 calc R U . . .
C19 C 1.1399(5) 0.2253(4) 0.7355(2) 0.095(2) Uani 1 1 d . . . . .
H19 H 1.088637 0.188285 0.738160 0.114 Uiso 1 1 calc R U . . .
C20 C 1.1174(5) 0.2842(4) 0.7052(2) 0.099(2) Uani 1 1 d . . . . .
H20 H 1.051806 0.287912 0.687865 0.119 Uiso 1 1 calc R U . . .
C21 C 0.1797(4) 1.1026(3) -0.11212(17) 0.0641(12) Uani 1 1 d . . . . .
C22 C 0.1379(4) 1.1012(3) -0.06450(17) 0.0626(12) Uani 1 1 d . . . . .
C23 C 0.1480(3) 1.0386(2) -0.03522(16) 0.0543(10) Uani 1 1 d . . . . .
H23A H 0.178930 0.995265 -0.047058 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1146(3) 1.0380(2) 0.01023(16) 0.0561(11) Uani 1 1 d . . . . .
H24 H 0.123100 0.995203 0.029908 0.067 Uiso 1 1 calc R U . . .
C25 C 0.0683(4) 1.1007(3) 0.02667(17) 0.0638(12) Uani 1 1 d . . . . .
C26 C 0.0528(5) 1.1619(3) -0.00196(19) 0.0902(19) Uani 1 1 d . . . . .
H26 H 0.017127 1.203626 0.009176 0.108 Uiso 1 1 calc R U . . .
C27 C 0.0894(5) 1.1625(3) -0.04707(19) 0.0891(19) Uani 1 1 d . . . . .
H27 H 0.081082 1.205684 -0.066380 0.107 Uiso 1 1 calc R U . . .
C28 C 0.0759(4) 1.0698(3) 0.11098(16) 0.0586(11) Uani 1 1 d . . . . .
C29 C 0.1826(4) 1.0704(3) 0.11956(17) 0.0640(12) Uani 1 1 d . . . . .
H29 H 0.225207 1.092844 0.097484 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2257(4) 1.0370(3) 0.16172(18) 0.0651(12) Uani 1 1 d . . . . .
H30 H 0.298607 1.036351 0.168177 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1635(4) 1.0051(3) 0.19400(16) 0.0594(11) Uani 1 1 d . . . . .
C32 C 0.0566(4) 1.0073(3) 0.18440(16) 0.0608(12) Uani 1 1 d . . . . .
H32 H 0.013293 0.986122 0.206657 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0127(4) 1.0399(3) 0.14287(17) 0.0629(12) Uani 1 1 d . . . . .
H33 H -0.060213 1.041449 0.136631 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2094(5) 0.9652(3) 0.23793(19) 0.0703(14) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0160 2.1310 '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
O7 Zn1 N1 151.30(18) . . ?
O7 Zn1 O4 103.40(16) . 6_576 ?
N1 Zn1 O4 101.27(16) . 6_576 ?
O7 Zn1 N6 94.69(18) . 6_465 ?
N1 Zn1 N6 96.11(17) . 6_465 ?
O4 Zn1 N6 98.16(15) 6_576 6_465 ?
O7 Zn1 O3 90.95(14) . 6_576 ?
N1 Zn1 O3 89.15(14) . 6_576 ?
O4 Zn1 O3 59.35(12) 6_576 6_576 ?
N6 Zn1 O3 157.50(14) 6_465 6_576 ?
O7 Zn1 O6 59.07(15) . . ?
N1 Zn1 O6 93.55(15) . . ?
O4 Zn1 O6 159.23(14) 6_576 . ?
N6 Zn1 O6 94.60(14) 6_465 . ?
O3 Zn1 O6 106.93(12) 6_576 . ?
O7 Zn1 C34 29.73(17) . . ?
N1 Zn1 C34 122.93(19) . . ?
O4 Zn1 C34 132.78(18) 6_576 . ?
N6 Zn1 C34 93.17(16) 6_465 . ?
O3 Zn1 C34 102.30(13) 6_576 . ?
O6 Zn1 C34 29.49(15) . . ?
O7 Zn1 C21 98.77(16) . 6_576 ?
N1 Zn1 C21 95.42(16) . 6_576 ?
O4 Zn1 C21 29.67(14) 6_576 6_576 ?
N6 Zn1 C21 127.82(16) 6_465 6_576 ?
O3 Zn1 C21 29.69(13) 6_576 6_576 ?
O6 Zn1 C21 135.11(14) . 6_576 ?
C34 Zn1 C21 121.37(16) . 6_576 ?
C21 O3 Zn1 83.3(3) . 6_575 ?
C21 O4 Zn1 96.9(3) . 6_575 ?
C25 O5 C28 119.9(4) . . ?
C34 O6 Zn1 80.9(3) . . ?
C34 O7 Zn1 98.3(4) . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Zn1 126.4(3) . . ?
C5 N1 Zn1 116.4(4) . . ?
C6 N2 N3 118.6(5) . . ?
N2 N3 C7 118.8(5) . . ?
N2 N3 H3 109(4) . . ?
C7 N3 H3 132(4) . . ?
N5 N4 C14 118.1(4) . . ?
N5 N4 H4 118(3) . . ?
C14 N4 H4 124(3) . . ?
C15 N5 N4 115.3(4) . . ?
C18 N6 C19 116.9(5) . . ?
C18 N6 Zn1 125.4(4) . 6_666 ?
C19 N6 Zn1 117.7(4) . 6_666 ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 C6 119.9(5) . . ?
C2 C3 C6 122.2(5) . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 N1 123.5(5) . . ?
C4 C5 H5 118.3 . . ?
N1 C5 H5 118.3 . . ?
N2 C6 C3 118.1(5) . . ?
N2 C6 H6 120.9 . . ?
C3 C6 H6 120.9 . . ?
O2 C7 N3 122.0(5) . . ?
O2 C7 C8 122.0(5) . . ?
N3 C7 C8 115.9(5) . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C7 124.1(5) . . ?
C13 C8 C7 116.6(4) . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 C14 123.2(4) . . ?
C13 C12 C14 117.2(4) . . ?
C12 C13 C8 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O1 C14 N4 123.7(5) . . ?
O1 C14 C12 122.3(5) . . ?
N4 C14 C12 114.0(4) . . ?
N5 C15 C16 120.2(5) . . ?
N5 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C20 117.6(5) . . ?
C17 C16 C15 120.4(5) . . ?
C20 C16 C15 121.9(5) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N6 C18 C17 123.5(5) . . ?
N6 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
N6 C19 C20 123.5(6) . . ?
N6 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C16 118.7(6) . . ?
C19 C20 H20 120.7 . . ?
C16 C20 H20 120.7 . . ?
O4 C21 O3 120.4(5) . . ?
O4 C21 C22 119.6(4) . . ?
O3 C21 C22 120.0(4) . . ?
O4 C21 Zn1 53.4(2) . 6_575 ?
O3 C21 Zn1 67.0(3) . 6_575 ?
C22 C21 Zn1 172.6(4) . 6_575 ?
C27 C22 C23 117.9(5) . . ?
C27 C22 C21 120.9(5) . . ?
C23 C22 C21 121.2(4) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 O5 115.8(4) . . ?
C24 C25 O5 122.8(4) . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 122.1(4) . . ?
C33 C28 O5 115.3(4) . . ?
C29 C28 O5 122.6(4) . . ?
C28 C29 C30 118.2(4) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 H29 120.9 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 C34 121.1(5) . . ?
C32 C31 C34 119.8(5) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C28 C33 C32 119.0(5) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
O6 C34 O7 121.1(5) . . ?
O6 C34 C31 120.9(5) . . ?
O7 C34 C31 117.8(5) . . ?
O6 C34 Zn1 69.6(3) . . ?
O7 C34 Zn1 52.0(3) . . ?
C31 C34 Zn1 165.7(4) . . ?
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 O7 1.999(4) . ?
Zn1 N1 2.058(4) . ?
Zn1 O4 2.060(4) 6_576 ?
Zn1 N6 2.111(4) 6_465 ?
Zn1 O3 2.360(3) 6_576 ?
Zn1 O6 2.383(4) . ?
Zn1 C34 2.511(5) . ?
Zn1 C21 2.546(5) 6_576 ?
O1 C14 1.213(6) . ?
O2 C7 1.230(7) . ?
O3 C21 1.270(6) . ?
O4 C21 1.270(6) . ?
O5 C25 1.389(6) . ?
O5 C28 1.402(5) . ?
O6 C34 1.252(6) . ?
O7 C34 1.258(7) . ?
N1 C1 1.340(7) . ?
N1 C5 1.360(6) . ?
N2 C6 1.272(6) . ?
N2 N3 1.364(6) . ?
N3 C7 1.370(7) . ?
N3 H3 0.89(2) . ?
N4 N5 1.368(5) . ?
N4 C14 1.376(6) . ?
N4 H4 0.90(2) . ?
N5 C15 1.276(7) . ?
N6 C18 1.335(7) . ?
N6 C19 1.343(7) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(7) . ?
C3 C6 1.472(8) . ?
C4 C5 1.359(7) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.493(7) . ?
C8 C9 1.387(7) . ?
C8 C13 1.394(7) . ?
C9 C10 1.395(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 C14 1.508(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.458(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(7) . ?
C16 C20 1.405(8) . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.475(7) . ?
C22 C27 1.381(7) . ?
C22 C23 1.396(6) . ?
C23 C24 1.373(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(7) . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.367(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.402(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(7) . ?
C31 C34 1.507(7) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
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
C6 N2 N3 C7 176.3(5) . . . . ?
C14 N4 N5 C15 -173.4(5) . . . . ?
C5 N1 C1 C2 -0.5(7) . . . . ?
Zn1 N1 C1 C2 -176.1(4) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C6 -178.8(5) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C6 C3 C4 C5 178.0(5) . . . . ?
C3 C4 C5 N1 1.5(8) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
Zn1 N1 C5 C4 175.6(4) . . . . ?
N3 N2 C6 C3 -179.9(4) . . . . ?
C4 C3 C6 N2 -4.4(8) . . . . ?
C2 C3 C6 N2 175.0(5) . . . . ?
N2 N3 C7 O2 -3.4(8) . . . . ?
N2 N3 C7 C8 177.7(4) . . . . ?
O2 C7 C8 C9 -177.1(5) . . . . ?
N3 C7 C8 C9 1.8(7) . . . . ?
O2 C7 C8 C13 4.5(7) . . . . ?
N3 C7 C8 C13 -176.6(4) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C7 C8 C9 C10 -180.0(4) . . . . ?
C8 C9 C10 C11 1.7(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C10 C11 C12 C14 175.2(5) . . . . ?
C11 C12 C13 C8 0.2(7) . . . . ?
C14 C12 C13 C8 -175.4(4) . . . . ?
C9 C8 C13 C12 0.7(7) . . . . ?
C7 C8 C13 C12 179.2(4) . . . . ?
N5 N4 C14 O1 5.4(7) . . . . ?
N5 N4 C14 C12 -173.5(4) . . . . ?
C11 C12 C14 O1 -163.4(5) . . . . ?
C13 C12 C14 O1 12.1(7) . . . . ?
C11 C12 C14 N4 15.6(7) . . . . ?
C13 C12 C14 N4 -169.0(4) . . . . ?
N4 N5 C15 C16 -178.3(4) . . . . ?
N5 C15 C16 C17 179.3(5) . . . . ?
N5 C15 C16 C20 1.4(9) . . . . ?
C20 C16 C17 C18 -0.8(9) . . . . ?
C15 C16 C17 C18 -178.8(5) . . . . ?
C19 N6 C18 C17 2.1(9) . . . . ?
Zn1 N6 C18 C17 179.9(4) 6_666 . . . ?
C16 C17 C18 N6 -0.6(9) . . . . ?
C18 N6 C19 C20 -2.3(10) . . . . ?
Zn1 N6 C19 C20 179.7(5) 6_666 . . . ?
N6 C19 C20 C16 1.0(11) . . . . ?
C17 C16 C20 C19 0.6(9) . . . . ?
C15 C16 C20 C19 178.6(6) . . . . ?
Zn1 O4 C21 O3 -2.1(5) 6_575 . . . ?
Zn1 O4 C21 C22 176.9(4) 6_575 . . . ?
Zn1 O3 C21 O4 1.8(5) 6_575 . . . ?
Zn1 O3 C21 C22 -177.2(4) 6_575 . . . ?
O4 C21 C22 C27 -4.1(8) . . . . ?
O3 C21 C22 C27 174.9(5) . . . . ?
O4 C21 C22 C23 177.3(5) . . . . ?
O3 C21 C22 C23 -3.7(7) . . . . ?
C27 C22 C23 C24 -2.3(8) . . . . ?
C21 C22 C23 C24 176.3(4) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C23 C24 C25 C26 2.0(8) . . . . ?
C23 C24 C25 O5 175.1(4) . . . . ?
C28 O5 C25 C26 -145.5(5) . . . . ?
C28 O5 C25 C24 41.1(7) . . . . ?
C24 C25 C26 C27 -3.8(10) . . . . ?
O5 C25 C26 C27 -177.3(6) . . . . ?
C25 C26 C27 C22 2.5(10) . . . . ?
C23 C22 C27 C26 0.4(9) . . . . ?
C21 C22 C27 C26 -178.2(6) . . . . ?
C25 O5 C28 C33 -146.1(5) . . . . ?
C25 O5 C28 C29 37.6(7) . . . . ?
C33 C28 C29 C30 2.0(7) . . . . ?
O5 C28 C29 C30 178.1(4) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C29 C30 C31 C32 -0.8(7) . . . . ?
C29 C30 C31 C34 176.4(4) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C34 C31 C32 C33 -176.3(4) . . . . ?
C29 C28 C33 C32 -1.9(7) . . . . ?
O5 C28 C33 C32 -178.2(4) . . . . ?
C31 C32 C33 C28 0.3(7) . . . . ?
Zn1 O6 C34 O7 7.0(5) . . . . ?
Zn1 O6 C34 C31 -169.3(4) . . . . ?
Zn1 O7 C34 O6 -8.4(5) . . . . ?
Zn1 O7 C34 C31 168.1(3) . . . . ?
C30 C31 C34 O6 -5.3(7) . . . . ?
C32 C31 C34 O6 171.9(4) . . . . ?
C30 C31 C34 O7 178.3(5) . . . . ?
C32 C31 C34 O7 -4.5(7) . . . . ?
C30 C31 C34 Zn1 -140.4(13) . . . . ?
C32 C31 C34 Zn1 36.8(16) . . . . ?
