#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:24:18 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/84/7048449.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_7048449
loop_
_publ_author_name
'Wang, Dong'
'Hu, Zhiyong'
'Xu, Shasha'
'Li, Dandan'
'Zhang, Qiong'
'Ma, Wen'
'Zhou, Hongping'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Fluorescent metal-organic frameworks based on mixed organic ligands: new
 candidates for highly sensitive detection of TNP.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1900
_journal_page_last               1905
_journal_paper_doi               10.1039/c8dt03811b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C60 H48 N12 O9 Zn2'
_chemical_formula_weight         1211.84
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2019-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.584(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.882(3)
_cell_length_b                   10.8337(13)
_cell_length_c                   21.914(3)
_cell_measurement_reflns_used    26.52
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.22
_cell_volume                     6379.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22428
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.516
_exptl_absorpt_coefficient_mu    0.813
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.626
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      0.639
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4823
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03811b2.cif
_cod_data_source_block           Zn-AHU-TW3
_cod_depositor_comments
'Adding full bibliography for 7048445--7048450.cif.'
_cod_original_cell_volume        6379.7(13)
_cod_database_code               7048449
_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
O5 O 0.7558(5) 0.3435(7) 0.0014(4) 0.157(4) Uani 0.5 1 d D U P . .
H5A H 0.753452 0.272706 0.017848 0.235 Uiso 0.5 1 d R U P . .
H5B H 0.771380 0.337166 -0.031662 0.235 Uiso 0.5 1 d R U P . .
Zn1 Zn 0.72763(2) 0.38147(2) 0.19607(2) 0.03123(14) Uani 1 1 d D . . . .
N4 N 0.69371(6) 0.67614(16) -0.01459(8) 0.0312(4) Uani 1 1 d . . . . .
C24 C 0.69007(8) 0.7292(2) -0.06862(9) 0.0323(5) Uani 1 1 d . . . . .
N3 N 0.68751(6) 0.68589(17) 0.09083(8) 0.0315(4) Uani 1 1 d . . . . .
N5 N 0.70311(7) 0.65335(19) -0.11889(9) 0.0349(4) Uani 1 1 d . . . . .
C28 C 0.68323(7) 0.7457(2) 0.03321(9) 0.0309(4) Uani 1 1 d . . . . .
O3 O 0.67954(6) 0.24655(16) 0.18321(8) 0.0456(4) Uani 1 1 d . U . . .
N1 N 0.51751(8) -0.1434(2) 0.08610(14) 0.0589(7) Uani 1 1 d D . . . .
C27 C 0.66916(11) 0.8689(2) 0.02956(12) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.662085 0.914246 0.064290 0.053 Uiso 1 1 calc R U . . .
N2 N 0.70258(7) 0.53942(18) 0.15830(8) 0.0356(4) Uani 1 1 d . U . . .
C2 C 0.37529(9) -0.1160(2) 0.15990(13) 0.0404(6) Uani 1 1 d . . . . .
C18 C 0.61484(8) 0.0495(2) 0.16359(11) 0.0399(5) Uani 1 1 d . . . . .
H18 H 0.631708 0.053809 0.201155 0.048 Uiso 1 1 calc R U . . .
N6 N 0.71960(8) 0.59858(18) -0.21259(9) 0.0371(4) Uani 1 1 d . U . . .
C17 C 0.62517(8) 0.1343(2) 0.11828(12) 0.0362(5) Uani 1 1 d . . . . .
C20 C 0.66486(8) 0.2307(2) 0.12823(11) 0.0379(5) Uani 1 1 d . U . . .
O4 O 0.68104(9) 0.2886(2) 0.08489(10) 0.0679(6) Uani 1 1 d . . . . .
C14 C 0.55378(8) -0.0474(2) 0.09700(13) 0.0461(6) Uani 1 1 d . U . . .
C22 C 0.68098(10) 0.7372(2) 0.14758(10) 0.0412(5) Uani 1 1 d . . . . .
H22 H 0.671935 0.818188 0.156008 0.049 Uiso 1 1 calc R U . . .
C31 C 0.70117(8) 0.6856(2) -0.17875(10) 0.0352(5) Uani 1 1 d . . . . .
H31 H 0.688424 0.759868 -0.193671 0.042 Uiso 1 1 calc R U . . .
C25 C 0.67685(11) 0.8515(2) -0.07834(12) 0.0463(6) Uani 1 1 d . . . . .
H25 H 0.675266 0.885213 -0.117372 0.056 Uiso 1 1 calc R U . . .
C6 C 0.45716(9) -0.0331(2) 0.14485(13) 0.0464(6) Uani 1 1 d . . . . .
H6 H 0.479850 0.030732 0.151272 0.056 Uiso 1 1 calc R U . . .
C5 C 0.47111(9) -0.1360(2) 0.11173(14) 0.0453(6) Uani 1 1 d . . . . .
C29 C 0.72360(10) 0.5369(2) -0.11547(11) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.729066 0.489903 -0.080412 0.049 Uiso 1 1 calc R U . . .
C16 C 0.59881(10) 0.1281(2) 0.06261(13) 0.0439(6) Uani 1 1 d . . . . .
H16 H 0.605260 0.184791 0.031952 0.053 Uiso 1 1 calc R U . . .
C30 C 0.73415(10) 0.5048(2) -0.17316(11) 0.0427(5) Uani 1 1 d . . . . .
H30 H 0.748909 0.431001 -0.184646 0.051 Uiso 1 1 calc R U . . .
C7 C 0.41039(9) -0.0237(2) 0.16838(12) 0.0431(5) Uani 1 1 d . . . . .
H7 H 0.402172 0.046307 0.190493 0.052 Uiso 1 1 calc R U . . .
C23 C 0.69031(10) 0.6469(2) 0.18828(11) 0.0414(5) Uani 1 1 d . . . . .
H23 H 0.688739 0.655376 0.230411 0.050 Uiso 1 1 calc R U . . .
C19 C 0.57954(9) -0.0416(2) 0.15316(13) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.572965 -0.098826 0.183502 0.055 Uiso 1 1 calc R U . . .
C26 C 0.66615(11) 0.9208(3) -0.02770(12) 0.0504(6) Uani 1 1 d . . . . .
H26 H 0.656861 1.003095 -0.032234 0.060 Uiso 1 1 calc R U . . .
C3 C 0.38918(10) -0.2192(3) 0.12679(15) 0.0559(7) Uani 1 1 d . . . . .
H3 H 0.366094 -0.282003 0.120008 0.067 Uiso 1 1 calc R U . . .
C4 C 0.43556(10) -0.2314(3) 0.10397(16) 0.0605(8) Uani 1 1 d . . . . .
H4 H 0.443897 -0.302906 0.083142 0.073 Uiso 1 1 calc R U . . .
C15 C 0.56327(9) 0.0382(3) 0.05305(13) 0.0496(6) Uani 1 1 d . . . . .
H15 H 0.545452 0.035599 0.016084 0.059 Uiso 1 1 calc R U . . .
C21 C 0.70044(9) 0.5665(2) 0.09969(10) 0.0354(5) Uani 1 1 d . . . . .
H21 H 0.706951 0.510908 0.068572 0.042 Uiso 1 1 calc R U . . .
O2 O 0.31246(6) 0.00026(17) 0.20846(8) 0.0469(4) Uani 1 1 d . . . . .
C1 C 0.32403(9) -0.0980(2) 0.18328(11) 0.0380(5) Uani 1 1 d . U . . .
O1 O 0.29247(6) -0.18566(16) 0.17340(9) 0.0487(4) Uani 1 1 d . U . . .
C9 C 0.5356(5) -0.2418(9) 0.0471(5) 0.049(3) Uani 0.364(16) 1 d DG U P A 1
C10 C 0.5426(5) -0.2372(12) -0.0155(5) 0.099(5) Uani 0.364(16) 1 d G U P A 1
H10 H 0.534000 -0.166406 -0.037383 0.119 Uiso 0.364(16) 1 calc R U P A 1
C8 C 0.5625(5) -0.3382(15) -0.0453(6) 0.131(7) Uani 0.364(16) 1 d G U P A 1
H8 H 0.567184 -0.335123 -0.087199 0.157 Uiso 0.364(16) 1 calc R U P A 1
C12 C 0.5753(5) -0.4440(12) -0.0126(8) 0.096(5) Uani 0.364(16) 1 d G U P A 1
H12 H 0.588626 -0.511632 -0.032600 0.115 Uiso 0.364(16) 1 calc R U P A 1
C11 C 0.5683(5) -0.4487(9) 0.0499(8) 0.114(6) Uani 0.364(16) 1 d G U P A 1
H11 H 0.576883 -0.519425 0.071814 0.137 Uiso 0.364(16) 1 calc R U P A 1
C13 C 0.5484(5) -0.3476(10) 0.0798(6) 0.087(4) Uani 0.364(16) 1 d G U P A 1
H13 H 0.543699 -0.350709 0.121631 0.104 Uiso 0.364(16) 1 calc R U P A 1
C8A C 0.5430(3) -0.2813(6) 0.0065(4) 0.090(3) Uani 0.636(16) 1 d G U P A 2
H8A H 0.532757 -0.220577 -0.021120 0.108 Uiso 0.636(16) 1 calc R U P A 2
C13A C 0.5638(3) -0.3903(7) -0.0145(4) 0.112(4) Uani 0.636(16) 1 d G U P A 2
H13A H 0.567513 -0.402387 -0.056177 0.134 Uiso 0.636(16) 1 calc R U P A 2
C12A C 0.5790(2) -0.4811(5) 0.0267(5) 0.096(3) Uani 0.636(16) 1 d G U P A 2
H12A H 0.592964 -0.553982 0.012637 0.115 Uiso 0.636(16) 1 calc R U P A 2
C11A C 0.5735(2) -0.4630(5) 0.0889(5) 0.110(3) Uani 0.636(16) 1 d G U P A 2
H11A H 0.583660 -0.523768 0.116507 0.132 Uiso 0.636(16) 1 calc R U P A 2
C10A C 0.5526(2) -0.3541(5) 0.1099(4) 0.087(2) Uani 0.636(16) 1 d DG U P A 2
H10A H 0.548905 -0.341959 0.151565 0.105 Uiso 0.636(16) 1 calc R U P A 2
C9A C 0.5374(2) -0.2632(5) 0.0687(4) 0.055(2) Uani 0.636(16) 1 d DG U P A 2
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'
Zn Zn 0.2839 1.4301 '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'
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
H5A O5 H5B 109.4 . .
O1 Zn1 O3 105.83(7) 3 .
O1 Zn1 N2 120.04(8) 3 .
O3 Zn1 N2 111.25(7) . .
O1 Zn1 N6 114.07(8) 3 6_566
O3 Zn1 N6 97.65(7) . 6_566
N2 Zn1 N6 105.78(8) . 6_566
C24 N4 C28 116.68(18) . .
N4 C24 C25 124.6(2) . .
N4 C24 N5 115.38(19) . .
C25 C24 N5 120.0(2) . .
C21 N3 C22 107.17(17) . .
C21 N3 C28 125.32(17) . .
C22 N3 C28 127.48(18) . .
C31 N5 C29 107.05(19) . .
C31 N5 C24 126.46(19) . .
C29 N5 C24 126.32(19) . .
N4 C28 C27 124.3(2) . .
N4 C28 N3 115.37(18) . .
C27 C28 N3 120.3(2) . .
C20 O3 Zn1 115.01(15) . .
C5 N1 C14 120.2(2) . .
C5 N1 C9 126.8(5) . .
C14 N1 C9 113.0(5) . .
C5 N1 C9A 119.9(3) . .
C14 N1 C9A 115.8(3) . .
C26 C27 C28 117.0(2) . .
C26 C27 H27 121.5 . .
C28 C27 H27 121.5 . .
C21 N2 C23 105.77(19) . .
C21 N2 Zn1 126.62(16) . .
C23 N2 Zn1 127.13(15) . .
C7 C2 C3 117.3(2) . .
C7 C2 C1 119.4(2) . .
C3 C2 C1 123.2(2) . .
C19 C18 C17 120.3(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C31 N6 C30 106.32(19) . .
C31 N6 Zn1 122.36(15) . 6_565
C30 N6 Zn1 131.14(16) . 6_565
C18 C17 C16 119.2(2) . .
C18 C17 C20 120.8(2) . .
C16 C17 C20 120.1(2) . .
O4 C20 O3 123.9(2) . .
O4 C20 C17 120.5(2) . .
O3 C20 C17 115.6(2) . .
C15 C14 C19 119.5(2) . .
C15 C14 N1 120.8(2) . .
C19 C14 N1 119.7(3) . .
C23 C22 N3 106.2(2) . .
C23 C22 H22 126.9 . .
N3 C22 H22 126.9 . .
N6 C31 N5 111.0(2) . .
N6 C31 H31 124.5 . .
N5 C31 H31 124.5 . .
C26 C25 C24 117.1(2) . .
C26 C25 H25 121.4 . .
C24 C25 H25 121.4 . .
C7 C6 C5 121.2(2) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
N1 C5 C6 121.2(2) . .
N1 C5 C4 121.5(2) . .
C6 C5 C4 117.3(3) . .
C30 C29 N5 106.2(2) . .
C30 C29 H29 126.9 . .
N5 C29 H29 126.9 . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C29 C30 N6 109.4(2) . .
C29 C30 H30 125.3 . .
N6 C30 H30 125.3 . .
C6 C7 C2 121.6(2) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
C22 C23 N2 109.9(2) . .
C22 C23 H23 125.0 . .
N2 C23 H23 125.0 . .
C18 C19 C14 119.9(2) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C27 C26 C25 120.2(2) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C4 C3 C2 122.1(2) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 120.5(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C14 C15 C16 121.0(2) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
N2 C21 N3 110.93(19) . .
N2 C21 H21 124.5 . .
N3 C21 H21 124.5 . .
O2 C1 O1 122.3(2) . .
O2 C1 C2 120.5(2) . .
O1 C1 C2 117.1(2) . .
C1 O1 Zn1 105.63(16) . 3_445
C10 C9 C13 120.0 . .
C10 C9 N1 127.5(6) . .
C13 C9 N1 112.4(6) . .
C9 C10 C8 120.0 . .
C9 C10 H10 120.0 . .
C8 C10 H10 120.0 . .
C12 C8 C10 120.0 . .
C12 C8 H8 120.0 . .
C10 C8 H8 120.0 . .
C8 C12 C11 120.0 . .
C8 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C13 C11 C12 120.0 . .
C13 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C13 C9 120.0 . .
C11 C13 H13 120.0 . .
C9 C13 H13 120.0 . .
C13A C8A C9A 120.0 . .
C13A C8A H8A 120.0 . .
C9A C8A H8A 120.0 . .
C8A C13A C12A 120.0 . .
C8A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A H12A 120.0 . .
C13A C12A H12A 120.0 . .
C12A C11A C10A 120.0 . .
C12A C11A H11A 120.0 . .
C10A C11A H11A 120.0 . .
C11A C10A C9A 120.0 . .
C11A C10A H10A 120.0 . .
C9A C10A H10A 120.0 . .
C10A C9A C8A 120.0 . .
C10A C9A N1 124.3(4) . .
C8A C9A N1 115.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 H5A 0.8505 .
O5 H5B 0.8499 .
Zn1 O1 1.9651(18) 3
Zn1 O3 1.9665(16) .
Zn1 N2 2.0090(19) .
Zn1 N6 2.031(2) 6_566
N4 C24 1.318(3) .
N4 C28 1.327(3) .
C24 C25 1.386(3) .
C24 N5 1.426(3) .
N3 C21 1.352(3) .
N3 C22 1.378(3) .
N3 C28 1.421(3) .
N5 C31 1.357(3) .
N5 C29 1.378(3) .
C28 C27 1.389(3) .
O3 C20 1.269(3) .
N1 C5 1.384(4) .
N1 C14 1.442(3) .
N1 C9 1.458(7) .
N1 C9A 1.458(4) .
C27 C26 1.376(4) .
C27 H27 0.9300 .
N2 C21 1.317(3) .
N2 C23 1.381(3) .
C2 C7 1.384(3) .
C2 C3 1.390(4) .
C2 C1 1.496(4) .
C18 C19 1.383(3) .
C18 C17 1.387(4) .
C18 H18 0.9300 .
N6 C31 1.306(3) .
N6 C30 1.383(3) .
C17 C16 1.395(4) .
C17 C20 1.504(3) .
C20 O4 1.228(3) .
C14 C15 1.366(4) .
C14 C19 1.397(4) .
C22 C23 1.343(3) .
C22 H22 0.9300 .
C31 H31 0.9300 .
C25 C26 1.377(4) .
C25 H25 0.9300 .
C6 C7 1.376(4) .
C6 C5 1.388(4) .
C6 H6 0.9300 .
C5 C4 1.415(4) .
C29 C30 1.349(3) .
C29 H29 0.9300 .
C16 C15 1.377(4) .
C16 H16 0.9300 .
C30 H30 0.9300 .
C7 H7 0.9300 .
C23 H23 0.9300 .
C19 H19 0.9300 .
C26 H26 0.9300 .
C3 C4 1.362(4) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C15 H15 0.9300 .
C21 H21 0.9300 .
O2 C1 1.242(3) .
C1 O1 1.288(3) .
C9 C10 1.3900 .
C9 C13 1.3900 .
C10 C8 1.3900 .
C10 H10 0.9300 .
C8 C12 1.3900 .
C8 H8 0.9300 .
C12 C11 1.3900 .
C12 H12 0.9300 .
C11 C13 1.3900 .
C11 H11 0.9300 .
C13 H13 0.9300 .
C8A C13A 1.3900 .
C8A C9A 1.3900 .
C8A H8A 0.9300 .
C13A C12A 1.3900 .
C13A H13A 0.9300 .
C12A C11A 1.3900 .
C12A H12A 0.9300 .
C11A C10A 1.3900 .
C11A H11A 0.9300 .
C10A C9A 1.3900 .
C10A H10A 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_4
C28 N4 C24 C25 0.9(3) . .
C28 N4 C24 N5 178.06(18) . .
N4 C24 N5 C31 178.2(2) . .
C25 C24 N5 C31 -4.5(4) . .
N4 C24 N5 C29 -7.2(3) . .
C25 C24 N5 C29 170.2(2) . .
C24 N4 C28 C27 -0.3(3) . .
C24 N4 C28 N3 -179.98(18) . .
C21 N3 C28 N4 -0.9(3) . .
C22 N3 C28 N4 177.0(2) . .
C21 N3 C28 C27 179.4(2) . .
C22 N3 C28 C27 -2.7(3) . .
N4 C28 C27 C26 -0.1(4) . .
N3 C28 C27 C26 179.5(2) . .
C19 C18 C17 C16 1.3(4) . .
C19 C18 C17 C20 -177.6(2) . .
Zn1 O3 C20 O4 4.3(3) . .
Zn1 O3 C20 C17 -175.52(15) . .
C18 C17 C20 O4 165.0(3) . .
C16 C17 C20 O4 -13.9(4) . .
C18 C17 C20 O3 -15.1(3) . .
C16 C17 C20 O3 165.9(2) . .
C5 N1 C14 C15 -103.8(3) . .
C9 N1 C14 C15 76.1(6) . .
C9A N1 C14 C15 98.9(5) . .
C5 N1 C14 C19 76.2(4) . .
C9 N1 C14 C19 -103.9(6) . .
C9A N1 C14 C19 -81.1(5) . .
C21 N3 C22 C23 0.1(3) . .
C28 N3 C22 C23 -178.1(2) . .
C30 N6 C31 N5 0.2(3) . .
Zn1 N6 C31 N5 -175.49(15) 6_565 .
C29 N5 C31 N6 -0.9(3) . .
C24 N5 C31 N6 174.6(2) . .
N4 C24 C25 C26 -1.0(4) . .
N5 C24 C25 C26 -178.1(2) . .
C14 N1 C5 C6 4.3(5) . .
C9 N1 C5 C6 -175.6(7) . .
C9A N1 C5 C6 160.7(4) . .
C14 N1 C5 C4 -177.3(3) . .
C9 N1 C5 C4 2.8(8) . .
C9A N1 C5 C4 -20.9(6) . .
C7 C6 C5 N1 177.5(3) . .
C7 C6 C5 C4 -0.9(4) . .
C31 N5 C29 C30 1.3(3) . .
C24 N5 C29 C30 -174.3(2) . .
C18 C17 C16 C15 -0.4(4) . .
C20 C17 C16 C15 178.6(2) . .
N5 C29 C30 N6 -1.2(3) . .
C31 N6 C30 C29 0.6(3) . .
Zn1 N6 C30 C29 175.78(18) 6_565 .
C5 C6 C7 C2 -0.2(4) . .
C3 C2 C7 C6 0.3(4) . .
C1 C2 C7 C6 -176.4(2) . .
N3 C22 C23 N2 0.0(3) . .
C21 N2 C23 C22 0.0(3) . .
Zn1 N2 C23 C22 172.33(17) . .
C17 C18 C19 C14 -0.7(4) . .
C15 C14 C19 C18 -0.8(4) . .
N1 C14 C19 C18 179.2(2) . .
C28 C27 C26 C25 0.0(4) . .
C24 C25 C26 C27 0.5(4) . .
C7 C2 C3 C4 0.9(4) . .
C1 C2 C3 C4 177.4(3) . .
C2 C3 C4 C5 -2.0(5) . .
N1 C5 C4 C3 -176.4(3) . .
C6 C5 C4 C3 2.0(5) . .
C19 C14 C15 C16 1.8(4) . .
N1 C14 C15 C16 -178.2(2) . .
C17 C16 C15 C14 -1.1(4) . .
C23 N2 C21 N3 0.1(3) . .
Zn1 N2 C21 N3 -172.32(14) . .
C22 N3 C21 N2 -0.1(3) . .
C28 N3 C21 N2 178.13(19) . .
C7 C2 C1 O2 2.2(4) . .
C3 C2 C1 O2 -174.3(3) . .
C7 C2 C1 O1 178.9(2) . .
C3 C2 C1 O1 2.4(4) . .
O2 C1 O1 Zn1 6.9(3) . 3_445
C2 C1 O1 Zn1 -169.80(17) . 3_445
C5 N1 C9 C10 106.7(9) . .
C14 N1 C9 C10 -73.3(9) . .
C5 N1 C9 C13 -76.2(8) . .
C14 N1 C9 C13 103.8(7) . .
C13 C9 C10 C8 0.0 . .
N1 C9 C10 C8 176.9(11) . .
C9 C10 C8 C12 0.0 . .
C10 C8 C12 C11 0.0 . .
C8 C12 C11 C13 0.0 . .
C12 C11 C13 C9 0.0 . .
C10 C9 C13 C11 0.0 . .
N1 C9 C13 C11 -177.3(9) . .
C9A C8A C13A C12A 0.0 . .
C8A C13A C12A C11A 0.0 . .
C13A C12A C11A C10A 0.0 . .
C12A C11A C10A C9A 0.0 . .
C11A C10A C9A C8A 0.0 . .
C11A C10A C9A N1 -176.7(6) . .
C13A C8A C9A C10A 0.0 . .
C13A C8A C9A N1 177.0(5) . .
C5 N1 C9A C10A -69.5(5) . .
C14 N1 C9A C10A 87.9(5) . .
C5 N1 C9A C8A 113.6(4) . .
C14 N1 C9A C8A -89.0(4) . .
