#------------------------------------------------------------------------------
#$Date: 2021-07-06 10:03:39 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563959.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_1563959
loop_
_publ_author_name
'Meng, Xiang-Min'
'Li, Yuan-Cheng'
'Huang, Ke-Rui'
'Long, Jin-Qiao'
'Cui, Lian-Sheng'
_publ_section_title
;
 A multifunctional four-fold interpenetrated coordination polymer:
 Quantifiable evaluation of luminescent sensing for Cr(VI)/Cu(II) and
 photocatalytic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              284
_journal_page_last               291
_journal_paper_doi               10.1016/j.ica.2018.06.019
_journal_volume                  482
_journal_year                    2018
_chemical_formula_moiety
'0.5(C132.31 H92.63 N16 O20 Zn4), C3 H6 N O, 2(H2 O)'
_chemical_formula_sum            'C69.15 H56.31 N9 O13 Zn2'
_chemical_formula_weight         1352.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.5360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.87240(10)
_cell_length_b                   24.0870(4)
_cell_length_c                   17.1977(3)
_cell_measurement_reflns_used    8590
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      3.85
_cell_volume                     3257.88(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.999
_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  0.0726
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.955
_diffrn_reflns_theta_min         1.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8601
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1540P)²+10.5960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2583
_refine_ls_wR_factor_ref         0.2832
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5837
_reflns_number_total             8601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2018-482-284.cif
_cod_data_source_block           mo_2016843-8_0m
_cod_database_code               1563959
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.56609(3) 0.79432(2) 0.28502(2) 0.02887(6) Uani 1 1 d . U . . .
O1 O 0.7372(2) 0.78913(7) 0.37083(10) 0.0364(4) Uani 1 1 d . U . . .
O4 O 1.1434(2) 0.73882(8) 0.68932(10) 0.0422(5) Uani 1 1 d . U . . .
O2 O 0.9325(2) 0.83123(8) 0.30211(10) 0.0496(5) Uani 1 1 d . U . . .
N1 N 0.3934(2) 0.74319(8) 0.33057(11) 0.0339(5) Uani 1 1 d . U . . .
O3 O 1.4165(2) 0.86124(9) 0.49262(11) 0.0509(5) Uani 1 1 d . U . . .
N2 N 0.1791(2) 0.68765(9) 0.34990(11) 0.0339(5) Uani 1 1 d . U . . .
O5 O 0.8849(2) 0.72132(10) 0.64023(11) 0.0600(6) Uani 1 1 d . U . . .
N4 N -0.9866(3) 0.37331(9) 0.22263(13) 0.0395(5) Uani 1 1 d . U . . .
N3 N -0.8245(3) 0.44723(9) 0.23429(17) 0.0532(6) Uani 1 1 d . U . . .
C30 C 1.0282(3) 0.74142(10) 0.63427(13) 0.0350(5) Uani 1 1 d . U . . .
C23 C 0.8841(3) 0.80935(9) 0.36289(13) 0.0318(5) Uani 1 1 d . U . . .
C25 C 1.1565(3) 0.83450(10) 0.43417(13) 0.0331(5) Uani 1 1 d . U . . .
H25 H 1.1828 0.8568 0.3907 0.040 Uiso 1 1 calc R . . . .
C29 C 0.9618(3) 0.77464(10) 0.49816(13) 0.0324(5) Uani 1 1 d . U . . .
H29 H 0.8566 0.7553 0.4982 0.039 Uiso 1 1 calc R . . . .
C24 C 1.0042(3) 0.80537(9) 0.43355(13) 0.0308(5) Uani 1 1 d . U . . .
C28 C 1.0749(3) 0.77224(10) 0.56349(13) 0.0313(5) Uani 1 1 d . U . . .
C4 C 0.0291(3) 0.65482(10) 0.33516(14) 0.0353(5) Uani 1 1 d . U . . .
C26 C 1.2704(3) 0.83121(10) 0.49787(14) 0.0362(5) Uani 1 1 d . U . . .
C5 C -0.0966(3) 0.67288(10) 0.28454(15) 0.0387(6) Uani 1 1 d . U . . .
H5 H -0.0874 0.7078 0.2594 0.046 Uiso 1 1 calc R . . . .
C3 C 0.2507(3) 0.72208(10) 0.30025(14) 0.0329(5) Uani 1 1 d . U . . .
H3 H 0.2049 0.7303 0.2495 0.040 Uiso 1 1 calc R . . . .
C7 C -0.2552(3) 0.58771(10) 0.30454(15) 0.0374(6) Uani 1 1 d . U . . .
C6 C -0.2393(3) 0.63946(10) 0.27001(15) 0.0391(6) Uani 1 1 d . U . . .
H6 H -0.3281 0.6525 0.2355 0.047 Uiso 1 1 calc R . . . .
C27 C 1.2289(3) 0.80051(10) 0.56268(13) 0.0352(5) Uani 1 1 d . U . . .
H27 H 1.3060 0.7988 0.6067 0.042 Uiso 1 1 calc R . . . .
C18 C -0.8369(3) 0.39263(10) 0.24381(13) 0.0343(5) Uani 1 1 d . U . . .
H18 H -0.7462 0.3701 0.2639 0.041 Uiso 1 1 calc R . . . .
C1 C 0.4130(3) 0.72129(11) 0.40499(15) 0.0420(6) Uani 1 1 d . U . . .
H1 H 0.5048 0.7291 0.4411 0.050 Uiso 1 1 calc R . . . .
C2 C 0.2814(3) 0.68720(11) 0.41808(15) 0.0413(6) Uani 1 1 d . U . . .
H2 H 0.2623 0.6670 0.4643 0.050 Uiso 1 1 calc R . . . .
C9 C 0.0197(4) 0.60323(12) 0.37025(18) 0.0530(7) Uani 1 1 d . U . . .
H9 H 0.1087 0.5911 0.4053 0.064 Uiso 1 1 calc R . . . .
C8 C -0.1195(4) 0.56943(12) 0.35426(19) 0.0559(7) Uani 1 1 d . U . . .
H8 H -0.1237 0.5335 0.3770 0.067 Uiso 1 1 calc R . . . .
C43 C 1.8232(7) 0.9014(2) 0.5562(4) 0.0485(13) Uani 0.5 1 d . U P A 2
H43 H 1.8545 0.8651 0.5730 0.058 Uiso 0.5 1 calc R . P A 2
C31 C 1.5358(4) 0.86212(15) 0.5559(2) 0.0643(7) Uani 1 1 d . U . . .
H31A H 1.5649 0.8237 0.5719 0.077 Uiso 0.539(4) 1 calc R . P B 1
H31B H 1.4870 0.8813 0.6006 0.077 Uiso 0.539(4) 1 calc R . P B 1
H31C H 1.6055 0.8279 0.5564 0.077 Uiso 0.539(4) 1 calc R . P B 2
H31D H 1.4771 0.8644 0.6055 0.077 Uiso 0.539(4) 1 calc R . P B 2
C42 C 1.9500(7) 0.9404(2) 0.5426(4) 0.0472(13) Uani 0.5 1 d . U P A 2
H42 H 2.0661 0.9312 0.5530 0.057 Uiso 0.5 1 calc R . P A 2
C33 C 1.8358(2) 0.89557(9) 0.58341(13) 0.0388(11) Uani 0.5 1 d . U P B 1
H33 H 1.8419 0.8732 0.6289 0.047 Uiso 0.5 1 calc R . P B 1
C32 C 1.6947(3) 0.89224(12) 0.53209(15) 0.0382(10) Uani 0.539(4) 1 d G U P B 1
C37 C 1.6857(4) 0.92505(15) 0.46554(16) 0.0453(11) Uani 0.5 1 d G U P B 1
H37 H 1.5893 0.9228 0.4305 0.054 Uiso 0.5 1 calc R . P B 1
C36 C 1.8178(5) 0.96118(15) 0.45030(17) 0.0536(12) Uani 0.5 1 d G U P B 1
H36 H 1.8117 0.9836 0.4048 0.064 Uiso 0.5 1 calc R . P B 1
C35 C 1.9589(4) 0.96451(13) 0.50162(19) 0.0373(10) Uani 0.5 1 d G U P B 1
C34 C 1.9679(3) 0.93171(11) 0.56817(16) 0.0433(11) Uani 0.5 1 d G U P B 1
H34 H 2.0643 0.9340 0.6032 0.052 Uiso 0.5 1 calc R . P B 1
C17 C -0.38063(16) 0.49358(5) 0.28175(8) 0.0400(9) Uani 0.5 1 d . U P C 1
H17 H -0.2709 0.4781 0.2918 0.048 Uiso 0.5 1 calc R . P C 1
C16 C -0.51842(18) 0.45907(6) 0.26389(11) 0.0507(10) Uani 0.5 1 d G U P C 1
H16 H -0.5028 0.4200 0.2617 0.061 Uiso 0.5 1 calc R . P C 1
C13 C -0.67902(17) 0.48174(8) 0.24920(13) 0.0472(7) Uani 1 1 d G U . . .
C12 C -0.70184(18) 0.53890(8) 0.25235(15) 0.0496(7) Uani 1 1 d G U . . .
H12 H -0.8116 0.5544 0.2423 0.060 Uiso 1 1 calc R . . . .
C11 C -0.5640(2) 0.57341(6) 0.27021(15) 0.0534(8) Uani 1 1 d G U . . .
H11 H -0.5796 0.6125 0.2724 0.064 Uiso 1 1 calc R . . . .
C10 C -0.40345(18) 0.55074(5) 0.28490(11) 0.0414(6) Uani 1 1 d G U . . .
C20 C -1.0928(7) 0.4183(2) 0.2257(3) 0.0427(12) Uani 0.5 1 d . U P D 2
H20 H -1.2134 0.4168 0.2223 0.051 Uiso 0.5 1 calc R . P D 2
C22 C -1.0568(7) 0.4150(2) 0.1688(3) 0.0453(12) Uani 0.5 1 d . U P D 1
H22 H -1.1554 0.4114 0.1353 0.054 Uiso 0.5 1 calc R . P D 1
C19 C -0.9993(7) 0.4652(2) 0.2343(3) 0.0454(12) Uani 0.5 1 d . U P D 2
H19 H -1.0400 0.5020 0.2392 0.055 Uiso 0.5 1 calc R . P D 2
C21 C -0.9549(7) 0.4594(2) 0.1760(4) 0.0512(12) Uani 0.5 1 d . U P D 1
H21 H -0.9669 0.4931 0.1474 0.061 Uiso 0.5 1 calc R . P D 1
C14 C -0.5418(8) 0.4639(3) 0.2994(4) 0.0605(14) Uani 0.5 1 d . U P C 2
H14 H -0.5466 0.4286 0.3239 0.073 Uiso 0.5 1 calc R . P C 2
C15 C -0.4046(8) 0.4968(3) 0.3129(4) 0.0526(10) Uani 0.5 1 d . U P C 2
H15 H -0.3081 0.4828 0.3417 0.063 Uiso 0.5 1 calc R . P C 2
C41 C 1.9065(6) 0.9927(2) 0.5138(3) 0.0367(10) Uani 0.5 1 d . U P A 2
C38 C 1.6524(6) 0.9149(2) 0.5456(3) 0.0442(11) Uani 0.539(4) 1 d . U P A 2
C39 C 1.6083(6) 0.9666(2) 0.5205(3) 0.0479(12) Uani 0.5 1 d . U P A 2
H39 H 1.4915 0.9764 0.5146 0.057 Uiso 0.5 1 calc R . P A 2
C40 C 1.7340(6) 1.0062(2) 0.5032(4) 0.0469(13) Uani 0.5 1 d . U P A 2
H40 H 1.7014 1.0419 0.4843 0.056 Uiso 0.5 1 calc R . P A 2
N5 N 0.7810(7) 0.5773(2) 0.5420(3) 0.0737(11) Uani 0.5 1 d D U P . .
C6AA C 0.9101(9) 0.5946(4) 0.5626(5) 0.0907(13) Uani 0.5 1 d D U P . .
C1AA C 0.6517(10) 0.6150(3) 0.5136(6) 0.105(2) Uani 0.5 1 d D U P . .
H1AA H 0.5399 0.5975 0.5170 0.157 Uiso 0.5 1 calc GR . P . .
H1AB H 0.6711 0.6245 0.4593 0.157 Uiso 0.5 1 calc GR . P . .
H1AC H 0.6558 0.6489 0.5452 0.157 Uiso 0.5 1 calc GR . P . .
C8AA C 0.7449(13) 0.5188(3) 0.5416(6) 0.098(2) Uani 0.5 1 d D U P . .
H8AA H 0.6453 0.5116 0.5724 0.147 Uiso 0.5 1 calc GR . P . .
H8AB H 0.8431 0.4985 0.5643 0.147 Uiso 0.5 1 calc GR . P . .
H8AC H 0.7216 0.5063 0.4880 0.147 Uiso 0.5 1 calc GR . P . .
O8 O 0.3510(8) 0.6454(2) 0.6311(4) 0.1027(18) Uani 0.5 1 d . U P . .
H8A H 0.4090 0.6341 0.5937 0.154 Uiso 0.5 1 d DG . P . .
H8B H 0.2498 0.6332 0.6253 0.154 Uiso 0.5 1 d G . P . .
O6 O 1.0405(8) 0.5696(3) 0.5843(4) 0.1053(16) Uani 0.5 1 d D U P . .
O7 O 0.5325(8) 0.7163(3) 0.6428(4) 0.1121(17) Uani 0.5 1 d . U P . .
H7A H 0.5892 0.6864 0.6557 0.168 Uiso 0.5 1 d DG . P . .
H7B H 0.5844 0.7339 0.6067 0.168 Uiso 0.5 1 d G . P . .
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
O1 Zn1 N1 96.96(7) . .
O1 Zn1 N4 108.21(8) . 2_455
O4 Zn1 O1 112.32(7) 4_575 .
O4 Zn1 N1 108.57(8) 4_575 .
O4 Zn1 N4 116.17(8) 4_575 2_455
N4 Zn1 N1 113.00(8) 2_455 .
C23 O1 Zn1 119.66(15) . .
C30 O4 Zn1 113.92(15) . 4_676
C3 N1 Zn1 131.17(16) . .
C3 N1 C1 106.0(2) . .
C1 N1 Zn1 122.74(16) . .
C26 O3 C31 119.5(2) . .
C3 N2 C4 126.7(2) . .
C3 N2 C2 107.4(2) . .
C2 N2 C4 125.8(2) . .
C18 N4 Zn1 129.24(17) . 2_445
C18 N4 C20 104.6(3) . .
C18 N4 C22 104.1(3) . .
C20 N4 Zn1 124.3(3) . 2_445
C22 N4 Zn1 120.2(2) . 2_445
C18 N3 C13 128.0(2) . .
C18 N3 C19 102.8(3) . .
C18 N3 C21 103.6(3) . .
C13 N3 C19 125.7(3) . .
C13 N3 C21 123.3(3) . .
O4 C30 C28 115.9(2) . .
O5 C30 O4 122.5(2) . .
O5 C30 C28 121.6(2) . .
O1 C23 C24 115.5(2) . .
O2 C23 O1 124.6(2) . .
O2 C23 C24 119.9(2) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C26 C25 C24 120.3(2) . .
C24 C29 H29 120.1 . .
C24 C29 C28 119.8(2) . .
C28 C29 H29 120.1 . .
C25 C24 C23 118.9(2) . .
C29 C24 C23 120.95(19) . .
C29 C24 C25 120.1(2) . .
C29 C28 C30 120.3(2) . .
C27 C28 C30 120.02(19) . .
C27 C28 C29 119.6(2) . .
C5 C4 N2 120.4(2) . .
C5 C4 C9 120.9(2) . .
C9 C4 N2 118.5(2) . .
O3 C26 C25 115.8(2) . .
O3 C26 C27 124.4(2) . .
C25 C26 C27 119.8(2) . .
C4 C5 H5 120.4 . .
C4 C5 C6 119.2(2) . .
C6 C5 H5 120.4 . .
N1 C3 N2 111.3(2) . .
N1 C3 H3 124.3 . .
N2 C3 H3 124.3 . .
C6 C7 C8 117.4(2) . .
C6 C7 C10 121.5(2) . .
C8 C7 C10 121.0(2) . .
C5 C6 H6 119.1 . .
C7 C6 C5 121.9(2) . .
C7 C6 H6 119.1 . .
C28 C27 H27 119.8 . .
C26 C27 C28 120.3(2) . .
C26 C27 H27 119.8 . .
N4 C18 N3 112.9(2) . .
N4 C18 H18 123.6 . .
N3 C18 H18 123.6 . .
N1 C1 H1 125.4 . .
C2 C1 N1 109.3(2) . .
C2 C1 H1 125.4 . .
N2 C2 H2 127.0 . .
C1 C2 N2 105.9(2) . .
C1 C2 H2 127.0 . .
C4 C9 H9 120.0 . .
C8 C9 C4 119.9(3) . .
C8 C9 H9 120.0 . .
C7 C8 H8 119.7 . .
C9 C8 C7 120.6(3) . .
C9 C8 H8 119.7 . .
C42 C43 H43 119.5 . .
C38 C43 H43 119.5 . .
C38 C43 C42 121.0(5) . .
O3 C31 H31A 109.8 . .
O3 C31 H31B 109.8 . .
O3 C31 H31C 110.3 . .
O3 C31 H31D 110.3 . .
O3 C31 C32 109.2(2) . .
O3 C31 C38 107.3(3) . .
H31A C31 H31B 108.3 . .
H31C C31 H31D 108.5 . .
C32 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C38 C31 H31C 110.3 . .
C38 C31 H31D 110.3 . .
C43 C42 H42 119.9 . .
C41 C42 C43 120.1(5) . .
C41 C42 H42 119.9 . .
C32 C33 H33 120.0 . .
C32 C33 C34 120.0 . .
C34 C33 H33 120.0 . .
C33 C32 C31 120.10(18) . .
C37 C32 C31 118.76(19) . .
C37 C32 C33 120.0 . .
C32 C37 H37 120.0 . .
C32 C37 C36 120.0 . .
C36 C37 H37 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C36 C35 C35 108.0(3) . 3_976
C36 C35 C34 120.0 . .
C34 C35 C35 123.4(3) . 3_976
C33 C34 H34 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C16 C17 H17 120.0 . .
C16 C17 C10 120.0 . .
C10 C17 H17 120.0 . .
C17 C16 H16 120.0 . .
C13 C16 C17 120.0 . .
C13 C16 H16 120.0 . .
C16 C13 N3 121.31(13) . .
C16 C13 C12 120.0 . .
C12 C13 N3 118.63(13) . .
C12 C13 C14 111.8(3) . .
C14 C13 N3 121.0(3) . .
C13 C12 H12 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C17 C10 C7 119.87(12) . .
C11 C10 C7 120.13(12) . .
C11 C10 C17 120.0 . .
C15 C10 C7 119.8(3) . .
C15 C10 C11 114.3(3) . .
N4 C20 H20 125.2 . .
C19 C20 N4 109.5(4) . .
C19 C20 H20 125.2 . .
N4 C22 H22 126.8 . .
C21 C22 N4 106.5(4) . .
C21 C22 H22 126.8 . .
N3 C19 H19 127.3 . .
C20 C19 N3 105.4(4) . .
C20 C19 H19 127.3 . .
N3 C21 H21 126.0 . .
C22 C21 N3 107.9(4) . .
C22 C21 H21 126.0 . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.6(6) . .
C15 C14 H14 119.7 . .
C10 C15 H15 119.8 . .
C14 C15 C10 120.5(5) . .
C14 C15 H15 119.8 . .
C42 C41 C41 95.1(5) . 3_976
C42 C41 C40 118.7(5) . .
C40 C41 C41 143.7(6) . 3_976
C43 C38 C31 111.2(4) . .
C39 C38 C43 119.3(5) . .
C39 C38 C31 129.1(4) . .
C38 C39 H39 119.6 . .
C38 C39 C40 120.9(5) . .
C40 C39 H39 119.6 . .
C41 C40 C39 119.9(5) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C6AA N5 C1AA 118.9(7) . .
C6AA N5 C8AA 122.2(7) . .
C1AA N5 C8AA 118.9(7) . .
N5 C6AA O6 129.3(9) . .
N5 C1AA H1AA 109.5 . .
N5 C1AA H1AB 109.5 . .
N5 C1AA H1AC 109.5 . .
H1AA C1AA H1AB 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
N5 C8AA H8AA 109.5 . .
N5 C8AA H8AB 109.5 . .
N5 C8AA H8AC 109.5 . .
H8AA C8AA H8AB 109.5 . .
H8AA C8AA H8AC 109.5 . .
H8AB C8AA H8AC 109.5 . .
H8A O8 H8B 109.5 . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9573(16) .
Zn1 O4 1.9509(17) 4_575
Zn1 N1 2.018(2) .
Zn1 N4 2.005(2) 2_455
O1 C23 1.268(3) .
O4 Zn1 1.9509(17) 4_676
O4 C30 1.283(3) .
O2 C23 1.245(3) .
N1 C3 1.319(3) .
N1 C1 1.387(3) .
O3 C26 1.365(3) .
O3 C31 1.406(4) .
N2 C4 1.434(3) .
N2 C3 1.333(3) .
N2 C2 1.393(3) .
O5 C30 1.236(3) .
N4 Zn1 2.005(2) 2_445
N4 C18 1.304(3) .
N4 C20 1.372(6) .
N4 C22 1.457(6) .
N3 C18 1.329(3) .
N3 C13 1.429(3) .
N3 C19 1.442(6) .
N3 C21 1.433(6) .
C30 C28 1.486(3) .
C23 C24 1.509(3) .
C25 H25 0.9500 .
C25 C24 1.389(3) .
C25 C26 1.387(3) .
C29 H29 0.9500 .
C29 C24 1.388(3) .
C29 C28 1.404(3) .
C28 C27 1.391(3) .
C4 C5 1.360(3) .
C4 C9 1.385(4) .
C26 C27 1.388(3) .
C5 H5 0.9500 .
C5 C6 1.395(3) .
C3 H3 0.9500 .
C7 C6 1.389(3) .
C7 C8 1.409(4) .
C7 C10 1.495(3) .
C6 H6 0.9500 .
C27 H27 0.9500 .
C18 H18 0.9500 .
C1 H1 0.9500 .
C1 C2 1.349(4) .
C2 H2 0.9500 .
C9 H9 0.9500 .
C9 C8 1.383(4) .
C8 H8 0.9500 .
C43 H43 0.9500 .
C43 C42 1.399(8) .
C43 C38 1.387(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 H31C 0.9900 .
C31 H31D 0.9900 .
C31 C32 1.518(4) .
C31 C38 1.582(6) .
C42 H42 0.9500 .
C42 C41 1.389(8) .
C33 H33 0.9500 .
C33 C32 1.3900 .
C33 C34 1.3900 .
C32 C37 1.3900 .
C37 H37 0.9500 .
C37 C36 1.3900 .
C36 H36 0.9500 .
C36 C35 1.3900 .
C35 C35 1.830(6) 3_976
C35 C34 1.3900 .
C34 H34 0.9500 .
C17 H17 0.9500 .
C17 C16 1.3900 .
C17 C10 1.3901 .
C16 H16 0.9500 .
C16 C13 1.3900 .
C13 C12 1.3900 .
C13 C14 1.419(7) .
C12 H12 0.9500 .
C12 C11 1.3900 .
C11 H11 0.9500 .
C11 C10 1.3900 .
C10 C15 1.387(6) .
C20 H20 0.9500 .
C20 C19 1.351(7) .
C22 H22 0.9500 .
C22 C21 1.340(7) .
C19 H19 0.9500 .
C21 H21 0.9500 .
C14 H14 0.9500 .
C14 C15 1.351(9) .
C15 H15 0.9500 .
C41 C41 1.606(9) 3_976
C41 C40 1.401(7) .
C38 C39 1.359(8) .
C39 H39 0.9500 .
C39 C40 1.416(8) .
C40 H40 0.9500 .
N5 C6AA 1.141(10) .
N5 C1AA 1.434(9) .
N5 C8AA 1.438(8) .
C6AA O6 1.233(9) .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C8AA H8AA 0.9800 .
C8AA H8AB 0.9800 .
C8AA H8AC 0.9800 .
O8 H8A 0.8497 .
O8 H8B 0.8505 .
O7 H7A 0.8698 .
O7 H7B 0.8700 .
