#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/63/7056373.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_7056373
loop_
_publ_author_name
'Zhang, Jinfang'
'Gong, Linpei'
'Feng, Jiaoyang'
'Wu, Junjie'
'Zhang, Chi'
_publ_section_title
;
 Two Luminescent Zn(II)/Cd(II) Metal-Organic Frameworks as Rare
 Multifunctional Sensors
;
_journal_issue                   16
_journal_name_full               'New J. Chem.'
_journal_page_first              8107
_journal_page_last               8117
_journal_paper_doi               10.1039/C7NJ01072A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C36 H20 N6 O8 Zn2'
_chemical_formula_sum            'C36 H20 N6 O8 Zn2'
_chemical_formula_weight         795.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9279(4)
_cell_length_b                   18.8130(6)
_cell_length_c                   21.3130(8)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1043
_cell_measurement_theta_min      2.9712
_cell_volume                     4371.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8580
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8580
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+8.5505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                6017
_reflns_number_total             8580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj01072a2.cif
_cod_data_source_block           s
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7056373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.33852(5) 0.32405(3) 0.22854(2) 0.01616(15) Uani 1 1 d .
Zn2 Zn 0.34164(5) 0.17052(3) 0.25620(2) 0.01602(15) Uani 1 1 d .
O1 O 0.5222(3) 0.30097(18) 0.2286(2) 0.0329(9) Uani 1 1 d .
O2 O 0.5246(3) 0.18871(18) 0.2601(2) 0.0358(10) Uani 1 1 d .
O3 O 1.1588(3) 0.18785(18) 0.24021(19) 0.0328(9) Uani 1 1 d .
O4 O 1.1571(3) 0.30657(19) 0.24182(19) 0.0328(9) Uani 1 1 d .
O7 O 0.3380(4) 0.22424(19) 0.33835(16) 0.0324(9) Uani 1 1 d .
O8 O 0.3630(4) 0.34013(19) 0.32281(16) 0.0326(9) Uani 1 1 d .
N1 N 0.3309(3) 0.42525(19) 0.19435(17) 0.0167(8) Uani 1 1 d .
N2 N 0.4120(4) 0.5872(2) 0.03022(19) 0.0244(9) Uani 1 1 d .
N3 N 0.4139(4) 0.5884(2) -0.03476(18) 0.0236(9) Uani 1 1 d .
N4 N 0.3232(3) 0.48966(19) -0.00753(17) 0.0170(8) Uani 1 1 d .
N5 N 0.2595(5) 0.4256(2) -0.0107(2) 0.0343(11) Uani 1 1 d .
H5A H 0.2363 0.4063 0.0231 0.041 Uiso 1 1 calc R
H5B H 0.2432 0.4053 -0.0465 0.041 Uiso 1 1 calc R
N6 N 0.3393(3) 0.43000(19) -0.20933(18) 0.0169(8) Uani 1 1 d .
C1 C 0.3230(5) 0.4783(3) 0.2351(2) 0.0255(11) Uani 1 1 d .
H1A H 0.3166 0.4677 0.2773 0.031 Uiso 1 1 calc R
C2 C 0.3239(6) 0.5486(3) 0.2168(3) 0.0374(14) Uani 1 1 d .
H2B H 0.3196 0.5846 0.2465 0.045 Uiso 1 1 calc R
C3 C 0.3312(6) 0.5648(3) 0.1545(2) 0.0316(13) Uani 1 1 d .
H3B H 0.3323 0.6120 0.1414 0.038 Uiso 1 1 calc R
C4 C 0.3370(4) 0.5097(2) 0.1111(2) 0.0186(9) Uani 1 1 d .
C5 C 0.3370(4) 0.4399(2) 0.1336(2) 0.0190(10) Uani 1 1 d .
H5C H 0.3414 0.4026 0.1052 0.023 Uiso 1 1 calc R
C6 C 0.3561(4) 0.5284(2) 0.0449(2) 0.0186(10) Uani 1 1 d .
C7 C 0.3613(4) 0.5286(2) -0.0566(2) 0.0185(9) Uani 1 1 d .
C8 C 0.3465(4) 0.5127(2) -0.1239(2) 0.0161(9) Uani 1 1 d .
C9 C 0.3440(5) 0.5680(2) -0.1668(2) 0.0272(11) Uani 1 1 d .
H9A H 0.3463 0.6148 -0.1527 0.033 Uiso 1 1 calc R
C10 C 0.3382(5) 0.5537(3) -0.2302(2) 0.0309(12) Uani 1 1 d .
H10A H 0.3360 0.5907 -0.2593 0.037 Uiso 1 1 calc R
C11 C 0.3357(5) 0.4847(3) -0.2499(2) 0.0258(11) Uani 1 1 d .
H11A H 0.3313 0.4752 -0.2928 0.031 Uiso 1 1 calc R
C12 C 0.3448(4) 0.4430(2) -0.1477(2) 0.0176(9) Uani 1 1 d .
H12A H 0.3475 0.4050 -0.1197 0.021 Uiso 1 1 calc R
C13 C 0.3490(5) 0.2869(3) 0.3574(2) 0.0234(11) Uani 1 1 d .
C14 C 0.3516(4) 0.2959(2) 0.4267(2) 0.0194(10) Uani 1 1 d .
C15 C 0.4172(5) 0.2486(2) 0.4631(2) 0.0239(11) Uani 1 1 d .
H15A H 0.4658 0.2153 0.4443 0.029 Uiso 1 1 calc R
C16 C 0.4134(5) 0.2490(2) 0.5294(2) 0.0234(11) Uani 1 1 d .
H16A H 0.4576 0.2154 0.5536 0.028 Uiso 1 1 calc R
C17 C 0.3453(4) 0.2982(2) 0.5577(2) 0.0193(10) Uani 1 1 d .
C19 C 0.2811(5) 0.3518(3) 0.5223(2) 0.0286(12) Uani 1 1 d .
C20 C 0.2128(6) 0.4069(3) 0.5492(3) 0.0437(15) Uani 1 1 d .
H20A H 0.2089 0.4077 0.5927 0.052 Uiso 1 1 calc R
C21 C 0.1525(7) 0.4590(4) 0.5144(3) 0.061(2) Uani 1 1 d U
H21A H 0.1105 0.4949 0.5338 0.073 Uiso 1 1 calc R
C22 C 0.1557(9) 0.4565(5) 0.4481(4) 0.091(4) Uani 1 1 d .
H22A H 0.1159 0.4916 0.4237 0.110 Uiso 1 1 calc R
C23 C 0.2167(7) 0.4028(4) 0.4192(3) 0.0541(19) Uani 1 1 d .
H23A H 0.2131 0.4006 0.3755 0.065 Uiso 1 1 calc R
C24 C 0.2848(5) 0.3511(3) 0.4549(2) 0.0303(12) Uani 1 1 d .
C25 C 0.5748(4) 0.2447(2) 0.2444(2) 0.0184(10) Uani 1 1 d .
C26 C 0.7132(5) 0.2447(2) 0.2437(3) 0.0255(11) Uani 1 1 d .
C27 C 0.7838(5) 0.2779(3) 0.2932(3) 0.0326(13) Uani 1 1 d .
C28 C 0.9125(5) 0.2797(3) 0.2908(3) 0.0407(15) Uani 1 1 d .
C29 C 0.9675(5) 0.2467(2) 0.2425(3) 0.0273(12) Uani 1 1 d .
C30 C 1.1063(5) 0.2475(3) 0.2413(3) 0.0261(11) Uani 1 1 d .
C31 C 0.8977(5) 0.2126(3) 0.1940(3) 0.0385(14) Uani 1 1 d .
C32 C 0.7682(5) 0.2124(3) 0.1938(3) 0.0340(13) Uani 1 1 d .
C33 C 0.6974(10) 0.1774(6) 0.1401(5) 0.029(2) Uani 0.50 1 d PU
H33A H 0.6123 0.1776 0.1397 0.035 Uiso 0.50 1 calc PR
C33' C 0.7225(11) 0.3075(6) 0.3497(5) 0.036(3) Uani 0.50 1 d PU
H33B H 0.6381 0.3026 0.3511 0.044 Uiso 0.50 1 calc PR
C34 C 0.7511(12) 0.1444(7) 0.0907(6) 0.047(3) Uani 0.50 1 d PU
H34A H 0.7015 0.1201 0.0607 0.056 Uiso 0.50 1 calc PR
C34' C 0.7871(15) 0.3410(9) 0.3984(8) 0.064(4) Uani 0.50 1 d PU
H34B H 0.7466 0.3622 0.4305 0.077 Uiso 0.50 1 calc PR
C35 C 0.8757(12) 0.1466(7) 0.0849(7) 0.048(3) Uani 0.50 1 d PU
H35A H 0.9099 0.1289 0.0493 0.058 Uiso 0.50 1 calc PR
C35' C 0.9180(14) 0.3429(8) 0.3989(7) 0.055(4) Uani 0.50 1 d PU
H35C H 0.9638 0.3639 0.4324 0.066 Uiso 0.50 1 calc PR
C36 C 0.9511(10) 0.1773(6) 0.1357(5) 0.034(2) Uani 0.50 1 d PU
H36A H 1.0358 0.1761 0.1337 0.041 Uiso 0.50 1 calc PR
C36' C 0.9783(13) 0.3124(7) 0.3477(6) 0.047(3) Uani 0.50 1 d PU
H36B H 1.0636 0.3130 0.3499 0.056 Uiso 0.50 1 calc PR
C18 C 0.3370(5) 0.2903(3) 0.6276(2) 0.0208(10) Uani 1 1 d .
O6 O 0.3500(4) 0.34404(19) 0.66244(16) 0.0325(9) Uani 1 1 d .
O5 O 0.3185(4) 0.22853(19) 0.64581(16) 0.0336(9) 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 0.0033 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
O5 Zn1 O8 159.24(15) 4_565 .
O5 Zn1 N1 98.40(15) 4_565 .
O8 Zn1 N1 102.35(15) . .
O5 Zn1 O4 89.66(17) 4_565 1_455
O8 Zn1 O4 87.15(16) . 1_455
N1 Zn1 O4 100.57(15) . 1_455
O5 Zn1 O1 86.80(17) 4_565 .
O8 Zn1 O1 88.20(17) . .
N1 Zn1 O1 102.32(14) . .
O4 Zn1 O1 157.11(15) 1_455 .
O5 Zn1 Zn2 72.17(10) 4_565 .
O8 Zn1 Zn2 87.08(10) . .
N1 Zn1 Zn2 170.55(11) . .
O4 Zn1 Zn2 79.22(10) 1_455 .
O1 Zn1 Zn2 78.16(10) . .
O7 Zn2 O2 87.59(17) . .
O7 Zn2 O6 157.79(15) . 4_565
O2 Zn2 O6 87.25(17) . 4_565
O7 Zn2 N6 98.66(15) . 4_566
O2 Zn2 N6 100.36(14) . 4_566
O6 Zn2 N6 103.52(15) 4_565 4_566
O7 Zn2 O3 89.29(16) . 1_455
O2 Zn2 O3 159.65(14) . 1_455
O6 Zn2 O3 88.08(16) 4_565 1_455
N6 Zn2 O3 100.00(15) 4_566 1_455
O7 Zn2 Zn1 71.53(10) . .
O2 Zn2 Zn1 80.81(10) . .
O6 Zn2 Zn1 86.32(10) 4_565 .
N6 Zn2 Zn1 170.12(11) 4_566 .
O3 Zn2 Zn1 79.12(10) 1_455 .
C25 O1 Zn1 128.0(3) . .
C25 O2 Zn2 125.7(3) . .
C30 O3 Zn2 125.7(3) . 1_655
C30 O4 Zn1 125.4(3) . 1_655
C13 O7 Zn2 138.2(3) . .
C13 O8 Zn1 116.6(3) . .
C1 N1 C5 119.3(4) . .
C1 N1 Zn1 118.1(3) . .
C5 N1 Zn1 122.5(3) . .
C6 N2 N3 106.9(4) . .
C7 N3 N2 107.4(4) . .
C6 N4 C7 105.3(4) . .
C6 N4 N5 127.4(4) . .
C7 N4 N5 127.3(4) . .
N4 N5 H5A 120.0 . .
N4 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C12 N6 C11 119.4(4) . .
C12 N6 Zn2 121.8(3) . 4_565
C11 N6 Zn2 118.8(3) . 4_565
N1 C1 C2 122.3(5) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 119.3(5) . .
C3 C2 H2B 120.3 . .
C1 C2 H2B 120.3 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3B 120.5 . .
C4 C3 H3B 120.5 . .
C3 C4 C5 118.2(4) . .
C3 C4 C6 118.0(4) . .
C5 C4 C6 123.5(4) . .
N1 C5 C4 121.9(4) . .
N1 C5 H5C 119.1 . .
C4 C5 H5C 119.1 . .
N2 C6 N4 110.9(4) . .
N2 C6 C4 121.7(4) . .
N4 C6 C4 127.4(4) . .
N3 C7 N4 109.4(4) . .
N3 C7 C8 122.0(4) . .
N4 C7 C8 128.5(4) . .
C9 C8 C12 117.6(4) . .
C9 C8 C7 119.4(4) . .
C12 C8 C7 122.8(4) . .
C10 C9 C8 120.1(4) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C11 C10 C9 119.0(5) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
N6 C11 C10 122.2(5) . .
N6 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
N6 C12 C8 121.7(4) . .
N6 C12 H12A 119.2 . .
C8 C12 H12A 119.2 . .
O7 C13 O8 124.9(4) . .
O7 C13 C14 115.3(4) . .
O8 C13 C14 119.8(4) . .
C15 C14 C24 120.3(4) . .
C15 C14 C13 117.9(4) . .
C24 C14 C13 121.8(4) . .
C14 C15 C16 121.2(4) . .
C14 C15 H15A 119.4 . .
C16 C15 H15A 119.4 . .
C17 C16 C15 120.1(4) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C16 C17 C19 121.2(4) . .
C16 C17 C18 116.4(4) . .
C19 C17 C18 122.3(4) . .
C17 C19 C20 124.1(5) . .
C17 C19 C24 118.5(4) . .
C20 C19 C24 117.4(5) . .
C21 C20 C19 123.3(6) . .
C21 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
C20 C21 C22 118.2(7) . .
C20 C21 H21A 120.9 . .
C22 C21 H21A 120.9 . .
C23 C22 C21 121.1(7) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C24 121.1(6) . .
C22 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C23 C24 C14 122.7(5) . .
C23 C24 C19 118.7(5) . .
C14 C24 C19 118.5(4) . .
O1 C25 O2 126.3(4) . .
O1 C25 C26 116.3(4) . .
O2 C25 C26 117.4(4) . .
C32 C26 C27 121.4(5) . .
C32 C26 C25 119.4(5) . .
C27 C26 C25 119.3(5) . .
C26 C27 C28 118.7(5) . .
C26 C27 C33' 120.4(6) . .
C28 C27 C33' 120.8(7) . .
C29 C28 C27 120.2(5) . .
C29 C28 C36' 125.5(7) . .
C27 C28 C36' 113.9(7) . .
C28 C29 C31 121.1(5) . .
C28 C29 C30 119.7(5) . .
C31 C29 C30 119.2(5) . .
O4 C30 O3 126.3(5) . .
O4 C30 C29 117.1(4) . .
O3 C30 C29 116.5(4) . .
C29 C31 C32 119.9(6) . .
C29 C31 C36 124.7(6) . .
C32 C31 C36 115.3(7) . .
C26 C32 C31 118.7(5) . .
C26 C32 C33 123.3(6) . .
C31 C32 C33 117.9(6) . .
C34 C33 C32 123.9(10) . .
C34 C33 H33A 118.1 . .
C32 C33 H33A 118.1 . .
C34' C33' C27 122.5(11) . .
C34' C33' H33B 118.8 . .
C27 C33' H33B 118.8 . .
C35 C34 C33 121.8(12) . .
C35 C34 H34A 119.1 . .
C33 C34 H34A 119.1 . .
C33' C34' C35' 118.7(14) . .
C33' C34' H34B 120.6 . .
C35' C34' H34B 120.6 . .
C34 C35 C36 117.7(12) . .
C34 C35 H35A 121.2 . .
C36 C35 H35A 121.2 . .
C34' C35' C36' 119.7(13) . .
C34' C35' H35C 120.1 . .
C36' C35' H35C 120.1 . .
C35 C36 C31 123.0(10) . .
C35 C36 H36A 118.5 . .
C31 C36 H36A 118.5 . .
C35' C36' C28 124.1(12) . .
C35' C36' H36B 118.0 . .
C28 C36' H36B 118.0 . .
O5 C18 O6 125.4(4) . .
O5 C18 C17 115.0(4) . .
O6 C18 C17 119.6(4) . .
C18 O6 Zn2 117.6(3) . 4_566
C18 O5 Zn1 135.9(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.020(3) 4_565
Zn1 O8 2.031(3) .
Zn1 N1 2.038(4) .
Zn1 O4 2.049(4) 1_455
Zn1 O1 2.054(3) .
Zn1 Zn2 2.9477(7) .
Zn2 O7 2.024(3) .
Zn2 O2 2.025(4) .
Zn2 O6 2.025(3) 4_565
Zn2 N6 2.030(4) 4_566
Zn2 O3 2.030(4) 1_455
O1 C25 1.239(5) .
O2 C25 1.245(6) .
O3 C30 1.262(6) .
O3 Zn2 2.030(4) 1_655
O4 C30 1.241(6) .
O4 Zn1 2.049(4) 1_655
O7 C13 1.249(6) .
O8 C13 1.260(6) .
N1 C1 1.330(6) .
N1 C5 1.331(6) .
N2 C6 1.312(6) .
N2 N3 1.387(6) .
N3 C7 1.333(6) .
N4 C6 1.362(6) .
N4 C7 1.364(6) .
N4 N5 1.391(5) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N6 C12 1.334(6) .
N6 C11 1.342(6) .
N6 Zn2 2.030(4) 4_565
C1 C2 1.378(7) .
C1 H1A 0.9300 .
C2 C3 1.370(7) .
C2 H2B 0.9300 .
C3 C4 1.394(7) .
C3 H3B 0.9300 .
C4 C5 1.397(6) .
C4 C6 1.484(6) .
C5 H5C 0.9300 .
C7 C8 1.463(6) .
C8 C9 1.383(6) .
C8 C12 1.405(6) .
C9 C10 1.376(7) .
C9 H9A 0.9300 .
C10 C11 1.365(7) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.485(6) .
C14 C15 1.354(7) .
C14 C24 1.425(7) .
C15 C16 1.416(7) .
C15 H15A 0.9300 .
C16 C17 1.355(7) .
C16 H16A 0.9300 .
C17 C19 1.416(7) .
C17 C18 1.506(6) .
C19 C20 1.421(7) .
C19 C24 1.442(7) .
C20 C21 1.370(9) .
C20 H20A 0.9300 .
C21 C22 1.416(10) .
C21 H21A 0.9300 .
C22 C23 1.379(10) .
C22 H22A 0.9300 .
C23 C24 1.414(8) .
C23 H23A 0.9300 .
C25 C26 1.513(7) .
C26 C32 1.396(8) .
C26 C27 1.409(8) .
C27 C28 1.412(8) .
C27 C33' 1.522(13) .
C28 C29 1.376(8) .
C28 C36' 1.498(14) .
C29 C31 1.398(8) .
C29 C30 1.518(7) .
C31 C32 1.415(7) .
C31 C36 1.557(12) .
C32 C33 1.490(12) .
C33 C34 1.387(16) .
C33 H33A 0.9300 .
C33' C34' 1.369(19) .
C33' H33B 0.9300 .
C34 C35 1.376(18) .
C34 H34A 0.9300 .
C34' C35' 1.43(2) .
C34' H34B 0.9300 .
C35 C36 1.436(17) .
C35 H35A 0.9300 .
C35' C36' 1.434(19) .
C35' H35C 0.9300 .
C36 H36A 0.9300 .
C36' H36B 0.9300 .
C18 O5 1.246(6) .
C18 O6 1.257(6) .
O6 Zn2 2.025(3) 4_566
O5 Zn1 2.020(3) 4_566
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
O5 Zn1 Zn2 O7 -172.31(18) 4_565 .
O8 Zn1 Zn2 O7 8.48(17) . .
N1 Zn1 Zn2 O7 -168.8(7) . .
O4 Zn1 Zn2 O7 -79.17(17) 1_455 .
O1 Zn1 Zn2 O7 97.26(17) . .
O5 Zn1 Zn2 O2 97.16(18) 4_565 .
O8 Zn1 Zn2 O2 -82.04(17) . .
N1 Zn1 Zn2 O2 100.7(7) . .
O4 Zn1 Zn2 O2 -169.69(17) 1_455 .
O1 Zn1 Zn2 O2 6.73(18) . .
O5 Zn1 Zn2 O6 9.36(17) 4_565 4_565
O8 Zn1 Zn2 O6 -169.84(16) . 4_565
N1 Zn1 Zn2 O6 12.9(7) . 4_565
O4 Zn1 Zn2 O6 102.51(16) 1_455 4_565
O1 Zn1 Zn2 O6 -81.07(17) . 4_565
O5 Zn1 Zn2 N6 -165.2(6) 4_565 4_566
O8 Zn1 Zn2 N6 15.6(6) . 4_566
N1 Zn1 Zn2 N6 -161.7(9) . 4_566
O4 Zn1 Zn2 N6 -72.1(6) 1_455 4_566
O1 Zn1 Zn2 N6 104.4(6) . 4_566
O5 Zn1 Zn2 O3 -79.39(17) 4_565 1_455
O8 Zn1 Zn2 O3 101.40(17) . 1_455
N1 Zn1 Zn2 O3 -75.9(7) . 1_455
O4 Zn1 Zn2 O3 13.75(16) 1_455 1_455
O1 Zn1 Zn2 O3 -169.82(17) . 1_455
O5 Zn1 O1 C25 -80.8(5) 4_565 .
O8 Zn1 O1 C25 79.1(4) . .
N1 Zn1 O1 C25 -178.7(4) . .
O4 Zn1 O1 C25 0.7(7) 1_455 .
Zn2 Zn1 O1 C25 -8.3(4) . .
O7 Zn2 O2 C25 -80.8(4) . .
O6 Zn2 O2 C25 77.6(4) 4_565 .
N6 Zn2 O2 C25 -179.1(4) 4_566 .
O3 Zn2 O2 C25 0.7(8) 1_455 .
Zn1 Zn2 O2 C25 -9.1(4) . .
O2 Zn2 O7 C13 71.3(6) . .
O6 Zn2 O7 C13 -5.4(9) 4_565 .
N6 Zn2 O7 C13 171.4(5) 4_566 .
O3 Zn2 O7 C13 -88.6(6) 1_455 .
Zn1 Zn2 O7 C13 -9.8(5) . .
O5 Zn1 O8 C13 -14.2(7) 4_565 .
N1 Zn1 O8 C13 167.5(4) . .
O4 Zn1 O8 C13 67.3(4) 1_455 .
O1 Zn1 O8 C13 -90.3(4) . .
Zn2 Zn1 O8 C13 -12.0(4) . .
O5 Zn1 N1 C1 170.4(4) 4_565 .
O8 Zn1 N1 C1 -10.2(4) . .
O4 Zn1 N1 C1 79.1(4) 1_455 .
O1 Zn1 N1 C1 -101.1(4) . .
Zn2 Zn1 N1 C1 167.0(5) . .
O5 Zn1 N1 C5 -11.5(4) 4_565 .
O8 Zn1 N1 C5 167.9(4) . .
O4 Zn1 N1 C5 -102.7(4) 1_455 .
O1 Zn1 N1 C5 77.0(4) . .
Zn2 Zn1 N1 C5 -14.9(9) . .
C6 N2 N3 C7 -1.6(5) . .
C5 N1 C1 C2 -1.7(8) . .
Zn1 N1 C1 C2 176.5(5) . .
N1 C1 C2 C3 1.1(9) . .
C1 C2 C3 C4 0.3(9) . .
C2 C3 C4 C5 -1.0(8) . .
C2 C3 C4 C6 -174.6(5) . .
C1 N1 C5 C4 0.9(7) . .
Zn1 N1 C5 C4 -177.2(4) . .
C3 C4 C5 N1 0.5(7) . .
C6 C4 C5 N1 173.7(4) . .
N3 N2 C6 N4 1.4(5) . .
N3 N2 C6 C4 -179.8(4) . .
C7 N4 C6 N2 -0.6(5) . .
N5 N4 C6 N2 -178.0(4) . .
C7 N4 C6 C4 -179.4(4) . .
N5 N4 C6 C4 3.3(8) . .
C3 C4 C6 N2 26.3(7) . .
C5 C4 C6 N2 -147.0(5) . .
C3 C4 C6 N4 -155.1(5) . .
C5 C4 C6 N4 31.7(8) . .
N2 N3 C7 N4 1.3(5) . .
N2 N3 C7 C8 179.3(4) . .
C6 N4 C7 N3 -0.4(5) . .
N5 N4 C7 N3 176.9(4) . .
C6 N4 C7 C8 -178.3(4) . .
N5 N4 C7 C8 -1.0(8) . .
N3 C7 C8 C9 -24.0(7) . .
N4 C7 C8 C9 153.6(5) . .
N3 C7 C8 C12 150.6(5) . .
N4 C7 C8 C12 -31.7(7) . .
C12 C8 C9 C10 0.9(8) . .
C7 C8 C9 C10 175.8(5) . .
C8 C9 C10 C11 -0.4(9) . .
C12 N6 C11 C10 0.4(8) . .
Zn2 N6 C11 C10 -177.7(4) 4_565 .
C9 C10 C11 N6 -0.3(9) . .
C11 N6 C12 C8 0.2(7) . .
Zn2 N6 C12 C8 178.2(3) 4_565 .
C9 C8 C12 N6 -0.9(7) . .
C7 C8 C12 N6 -175.6(4) . .
Zn2 O7 C13 O8 3.1(9) . .
Zn2 O7 C13 C14 -173.6(4) . .
Zn1 O8 C13 O7 10.3(7) . .
Zn1 O8 C13 C14 -173.2(3) . .
O7 C13 C14 C15 41.6(7) . .
O8 C13 C14 C15 -135.3(5) . .
O7 C13 C14 C24 -136.7(5) . .
O8 C13 C14 C24 46.4(7) . .
C24 C14 C15 C16 5.3(8) . .
C13 C14 C15 C16 -173.0(5) . .
C14 C15 C16 C17 -1.5(8) . .
C15 C16 C17 C19 -2.7(8) . .
C15 C16 C17 C18 174.4(5) . .
C16 C17 C19 C20 -176.9(6) . .
C18 C17 C19 C20 6.1(9) . .
C16 C17 C19 C24 2.9(8) . .
C18 C17 C19 C24 -174.0(5) . .
C17 C19 C20 C21 179.2(7) . .
C24 C19 C20 C21 -0.7(10) . .
C19 C20 C21 C22 1.8(13) . .
C20 C21 C22 C23 0.7(15) . .
C21 C22 C23 C24 -4.2(15) . .
C22 C23 C24 C14 -178.4(8) . .
C22 C23 C24 C19 5.1(12) . .
C15 C14 C24 C23 178.7(6) . .
C13 C14 C24 C23 -3.1(9) . .
C15 C14 C24 C19 -4.9(8) . .
C13 C14 C24 C19 173.4(5) . .
C17 C19 C24 C23 177.4(6) . .
C20 C19 C24 C23 -2.7(9) . .
C17 C19 C24 C14 0.8(8) . .
C20 C19 C24 C14 -179.3(6) . .
Zn1 O1 C25 O2 4.6(8) . .
Zn1 O1 C25 C26 -175.9(3) . .
Zn2 O2 C25 O1 6.4(8) . .
Zn2 O2 C25 C26 -173.1(3) . .
O1 C25 C26 C32 -102.0(6) . .
O2 C25 C26 C32 77.5(6) . .
O1 C25 C26 C27 77.2(6) . .
O2 C25 C26 C27 -103.3(6) . .
C32 C26 C27 C28 1.6(8) . .
C25 C26 C27 C28 -177.6(5) . .
C32 C26 C27 C33' -175.1(7) . .
C25 C26 C27 C33' 5.7(8) . .
C26 C27 C28 C29 -3.0(8) . .
C33' C27 C28 C29 173.6(7) . .
C26 C27 C28 C36' -176.5(7) . .
C33' C27 C28 C36' 0.2(10) . .
C27 C28 C29 C31 1.9(8) . .
C36' C28 C29 C31 174.6(8) . .
C27 C28 C29 C30 -178.6(5) . .
C36' C28 C29 C30 -5.9(10) . .
Zn1 O4 C30 O3 9.3(8) 1_655 .
Zn1 O4 C30 C29 -171.3(4) 1_655 .
Zn2 O3 C30 O4 12.7(8) 1_655 .
Zn2 O3 C30 C29 -166.7(4) 1_655 .
C28 C29 C30 O4 -57.1(7) . .
C31 C29 C30 O4 122.4(6) . .
C28 C29 C30 O3 122.4(6) . .
C31 C29 C30 O3 -58.1(7) . .
C28 C29 C31 C32 0.6(8) . .
C30 C29 C31 C32 -178.9(5) . .
C28 C29 C31 C36 176.6(7) . .
C30 C29 C31 C36 -2.9(9) . .
C27 C26 C32 C31 0.9(8) . .
C25 C26 C32 C31 -179.8(5) . .
C27 C26 C32 C33 -179.3(7) . .
C25 C26 C32 C33 0.0(9) . .
C29 C31 C32 C26 -2.0(8) . .
C36 C31 C32 C26 -178.4(6) . .
C29 C31 C32 C33 178.1(6) . .
C36 C31 C32 C33 1.8(9) . .
C26 C32 C33 C34 -179.2(9) . .
C31 C32 C33 C34 0.7(13) . .
C26 C27 C33' C34' -179.1(11) . .
C28 C27 C33' C34' 4.3(15) . .
C32 C33 C34 C35 -5.5(19) . .
C27 C33' C34' C35' -6(2) . .
C33 C34 C35 C36 7(2) . .
C33' C34' C35' C36' 2(2) . .
C34 C35 C36 C31 -4.5(18) . .
C29 C31 C36 C35 -176.1(9) . .
C32 C31 C36 C35 0.1(13) . .
C34' C35' C36' C28 2(2) . .
C29 C28 C36' C35' -176.3(10) . .
C27 C28 C36' C35' -3.2(15) . .
C16 C17 C18 O5 -44.4(7) . .
C19 C17 C18 O5 132.7(5) . .
C16 C17 C18 O6 134.9(5) . .
C19 C17 C18 O6 -48.0(7) . .
O5 C18 O6 Zn2 0.6(7) . 4_566
C17 C18 O6 Zn2 -178.7(3) . 4_566
O6 C18 O5 Zn1 -17.8(9) . 4_566
C17 C18 O5 Zn1 161.4(4) . 4_566
