#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:54:59 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/15/7231556.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_7231556
loop_
_publ_author_name
'Tsai, Meng-Jung'
'Li, Chih-Yu'
'Wu, Jing-Yun'
_publ_section_title
;
 Luminescent Zn(ii) coordination polymers as efficient fluorescent sensors
 for highly sensitive detection of explosive nitroaromatics
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6762
_journal_paper_doi               10.1039/C8CE01371C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C80 H48 N6 O17 Zn2'
_chemical_formula_weight         1495.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-23 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.394(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.9944(14)
_cell_length_b                   9.5069(6)
_cell_length_c                   14.6854(10)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      3.08
_cell_volume                     3204.7(4)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31915
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         3.063
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.429
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1435
_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)+(0.0344P)²+69.6310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3024
_refine_ls_wR_factor_ref         0.3086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5621
_reflns_number_total             6471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01371c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7231554--7231556.cif.'
_cod_database_code               7231556
_shelx_shelxl_version_number     2014/7
_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, -y, -z'
'x, -y, 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
C1 C 0.2632(3) 0.7421(7) 0.3418(4) 0.062(3) Uani 1 1 d G U .
C2 C 0.2047(3) 0.7221(9) 0.3147(5) 0.075(4) Uani 1 1 d G U .
H2 H 0.1898 0.6315 0.3083 0.090 Uiso 1 1 calc R U .
C3 C 0.1686(3) 0.8377(8) 0.2973(4) 0.055(3) Uani 1 1 d G U .
H3 H 0.1296 0.8243 0.2793 0.067 Uiso 1 1 calc R U .
C4 C 0.1910(3) 0.9734(7) 0.3070(4) 0.068(3) Uani 1 1 d G U .
C5 C 0.2494(2) 0.9934(5) 0.3340(3) 0.064(3) Uani 1 1 d G U .
C6 C 0.2856(2) 0.8778(6) 0.3514(3) 0.064(3) Uani 1 1 d G U .
C7 C 0.3440(3) 0.8978(7) 0.3784(5) 0.068(3) Uani 1 1 d G U .
C8 C 0.3664(3) 1.0334(8) 0.3881(5) 0.066(3) Uani 1 1 d G U .
H8 H 0.4054 1.0468 0.4061 0.080 Uiso 1 1 calc R U .
C9 C 0.3303(3) 1.1490(8) 0.3707(5) 0.072(4) Uani 1 1 d G U .
H9 H 0.3452 1.2396 0.3771 0.086 Uiso 1 1 calc R U .
C10 C 0.2718(3) 1.1290(7) 0.3436(4) 0.041(2) Uani 1 1 d G U .
H10 H 0.2477 1.2062 0.3320 0.049 Uiso 1 1 calc R U .
C11 C 0.3001(5) 0.6078(18) 0.3647(7) 0.054(4) Uani 1 1 d . . .
C12 C 0.3810(9) 0.7843(14) 0.3938(8) 0.067(5) Uani 1 1 d . . .
C13 C 0.4256(4) 0.4708(10) 0.3370(6) 0.0277(19) Uani 1 1 d . . .
H13 H 0.4175 0.5024 0.2776 0.033 Uiso 1 1 calc R U .
C14 C 0.3980(4) 0.5311(9) 0.4073(7) 0.0279(19) Uani 1 1 d . . .
C15 C 0.4084(4) 0.4852(10) 0.4958(6) 0.0286(19) Uani 1 1 d . . .
H15 H 0.3901 0.5269 0.5437 0.034 Uiso 1 1 calc R U .
C16 C 0.4471(4) 0.3744(11) 0.5106(7) 0.034(2) Uani 1 1 d . . .
H16 H 0.4547 0.3381 0.5689 0.041 Uiso 1 1 calc R U .
C17 C 0.4744(4) 0.3188(11) 0.4369(6) 0.032(2) Uani 1 1 d . . .
H17 H 0.5008 0.2455 0.4470 0.038 Uiso 1 1 calc R U .
C18 C 0.0613(6) 1.2044(14) 0.3230(10) 0.068(5) Uani 1 1 d . . .
H18 H 0.0285 1.2018 0.3570 0.081 Uiso 1 1 calc R U .
C19 C 0.1018(8) 1.101(2) 0.3367(11) 0.109(8) Uani 1 1 d . . .
H19 H 0.0947 1.0258 0.3746 0.131 Uiso 1 1 calc R U .
C20 C 0.1539(6) 1.1100(19) 0.2936(8) 0.079(6) Uani 1 1 d . . .
C21 C 0.1602(5) 1.2218(15) 0.2375(7) 0.052(3) Uani 1 1 d . . .
H21 H 0.1947 1.2322 0.2082 0.063 Uiso 1 1 calc R U .
C22 C 0.1165(4) 1.3205(11) 0.2226(6) 0.032(2) Uani 1 1 d . . .
H22 H 0.1222 1.3958 0.1838 0.038 Uiso 1 1 calc R U .
C23 C 0.6439(4) -0.0589(11) 0.3521(6) 0.033(2) Uani 1 1 d . . .
H23 H 0.6087 -0.0909 0.3255 0.040 Uiso 1 1 calc R U .
C24 C 0.6529(4) 0.0824(11) 0.3656(6) 0.031(2) Uani 1 1 d . . .
C25 C 0.7065(4) 0.1337(11) 0.4044(6) 0.032(2) Uani 1 1 d . . .
H25 H 0.7124 0.2299 0.4115 0.039 Uiso 1 1 calc R U .
C26 C 0.7498(4) 0.0408(11) 0.4315(6) 0.032(2) Uani 1 1 d . . .
H26 H 0.7847 0.0746 0.4581 0.038 Uiso 1 1 calc R U .
C27 C 0.7418(4) -0.1052(11) 0.4197(6) 0.030(2) Uani 1 1 d . . .
C28 C 0.7844(4) -0.2049(11) 0.4488(7) 0.036(2) Uani 1 1 d . . .
H28 H 0.8193 -0.1742 0.4773 0.044 Uiso 1 1 calc R U .
C29 C 0.7755(5) -0.3451(12) 0.4361(7) 0.038(2) Uani 1 1 d . . .
C30 C 0.7229(5) -0.3939(12) 0.3937(7) 0.040(2) Uani 1 1 d . . .
H30 H 0.7174 -0.4899 0.3848 0.048 Uiso 1 1 calc R U .
C31 C 0.6800(4) -0.3023(11) 0.3656(7) 0.035(2) Uani 1 1 d . . .
H31 H 0.6453 -0.3357 0.3379 0.042 Uiso 1 1 calc R U .
C32 C 0.6884(4) -0.1555(10) 0.3788(6) 0.031(2) Uani 1 1 d . . .
C33 C 0.6059(4) 0.1858(12) 0.3361(6) 0.034(2) Uani 1 1 d . . .
C34 C 0.8204(5) -0.4511(14) 0.4701(9) 0.049(3) Uani 1 1 d . . .
C35 C 0.0685(4) 1.9131(11) 0.5454(7) 0.034(2) Uani 1 1 d . . .
H35 H 0.1002 1.9328 0.5856 0.040 Uiso 1 1 calc R U .
C36 C 0.0639(5) 1.7861(10) 0.5019(8) 0.038(2) Uani 1 1 d . . .
H36 H 0.0932 1.7194 0.5114 0.046 Uiso 1 1 calc R U .
C37 C 0.0140(5) 1.7548(10) 0.4414(7) 0.037(2) Uani 1 1 d . . .
C38 C -0.0287(5) 1.8490(11) 0.4275(7) 0.035(2) Uani 1 1 d . . .
H38 H -0.0613 1.8276 0.3896 0.041 Uiso 1 1 calc R U .
C39 C -0.0238(4) 1.9854(9) 0.4722(6) 0.0231(18) Uani 1 1 d . . .
C40 C 0.0129(5) 1.6181(10) 0.3905(8) 0.043(3) Uani 1 1 d . . .
N1 N 0.3569(4) 0.6417(9) 0.3853(6) 0.037(2) Uani 1 1 d . . .
N2 N 0.4642(3) 0.3661(8) 0.3530(5) 0.0285(16) Uani 1 1 d . . .
N3 N 0.0661(3) 1.3092(9) 0.2634(6) 0.0331(18) Uani 1 1 d . . .
O1 O 0.2862(4) 0.4820(14) 0.3626(7) 0.075(3) Uani 1 1 d . . .
O2 O 0.4314(6) 0.7997(11) 0.4130(7) 0.076(3) Uani 1 1 d . . .
O3 O 0.5570(3) 0.1295(8) 0.3031(5) 0.0416(17) Uani 1 1 d . . .
O4 O 0.6141(3) 0.3138(8) 0.3407(5) 0.0436(18) Uani 1 1 d . . .
O5 O 0.8638(4) -0.3941(10) 0.5190(8) 0.076(3) Uani 1 1 d . . .
H5A H 0.8932 -0.4462 0.5176 0.114 Uiso 1 1 d R U .
O6 O 0.8157(4) -0.5764(9) 0.4532(6) 0.055(2) Uani 1 1 d . . .
O7 O -0.0300(4) 1.5910(8) 0.3358(5) 0.049(2) Uani 1 1 d . . .
O8 O 0.0534(5) 1.5377(12) 0.3982(9) 0.110(5) Uani 1 1 d . . .
O9 O 0.5000 0.748(2) 0.2500 0.107(6) Uani 1 2 d S T P
H101 H 0.5124 0.7982 0.2110 0.161 Uiso 1 1 d R U .
Zn1 Zn 0.5000 0.25855(18) 0.2500 0.0318(4) Uani 1 2 d S T P
Zn2 Zn 0.0000 1.45136(15) 0.2500 0.0275(4) Uani 1 2 d S T 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
C2 C1 C6 120.0 . .
C2 C1 C11 117.0(7) . .
C6 C1 C11 122.9(7) . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C20 124.3(8) . .
C5 C4 C20 115.6(8) . .
C6 C5 C4 120.0 . .
C6 C5 C10 120.0 . .
C4 C5 C10 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C1 120.0 . .
C5 C6 C1 120.0 . .
C12 C7 C8 119.1(9) . .
C12 C7 C6 120.9(9) . .
C8 C7 C6 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C5 120.0 . .
C9 C10 H10 120.0 . .
C5 C10 H10 120.0 . .
O1 C11 N1 118.5(11) . .
O1 C11 C1 130.5(11) . .
N1 C11 C1 110.9(12) . .
O2 C12 C7 121.7(15) . .
O2 C12 N1 119.5(11) . .
C7 C12 N1 118.8(15) . .
N2 C13 C14 120.5(8) . .
N2 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 121.2(8) . .
C13 C14 N1 117.6(8) . .
C15 C14 N1 121.2(9) . .
C14 C15 C16 117.4(8) . .
C14 C15 H15 121.3 . .
C16 C15 H15 121.3 . .
C17 C16 C15 118.8(9) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
N2 C17 C16 122.4(9) . .
N2 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
N3 C18 C19 123.6(11) . .
N3 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
C18 C19 C20 119.5(13) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 116.5(11) . .
C21 C20 C4 130.7(10) . .
C19 C20 C4 111.9(12) . .
C20 C21 C22 121.7(10) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
N3 C22 C21 121.0(10) . .
N3 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C32 119.8(9) . .
C24 C23 H23 120.1 . .
C32 C23 H23 120.1 . .
C23 C24 C25 121.1(9) . .
C23 C24 C33 119.8(9) . .
C25 C24 C33 119.0(9) . .
C26 C25 C24 119.7(10) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 120.8(9) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 122.8(9) . .
C26 C27 C32 119.1(9) . .
C28 C27 C32 118.0(9) . .
C29 C28 C27 121.4(10) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 120.2(10) . .
C28 C29 C34 121.0(11) . .
C30 C29 C34 118.7(10) . .
C31 C30 C29 120.8(10) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 119.8(10) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C23 C32 C27 119.5(9) . .
C23 C32 C31 120.8(9) . .
C27 C32 C31 119.8(9) . .
O4 C33 O3 123.3(9) . .
O4 C33 C24 121.5(10) . .
O3 C33 C24 115.2(9) . .
O6 C34 O5 124.7(11) . .
O6 C34 C29 122.4(12) . .
O5 C34 C29 112.9(11) . .
C36 C35 C39 118.6(9) . 3_596
C36 C35 H35 120.7 . .
C39 C35 H35 120.7 3_596 .
C35 C36 C37 120.5(9) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C38 C37 C36 120.4(9) . .
C38 C37 C40 121.0(10) . .
C36 C37 C40 118.4(9) . .
C37 C38 C39 119.5(9) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C39 C39 C35 121.3(11) 3_596 3_596
C39 C39 C38 119.5(10) 3_596 .
C35 C39 C38 119.1(8) 3_596 .
O8 C40 O7 120.1(10) . .
O8 C40 C37 120.9(11) . .
O7 C40 C37 118.9(10) . .
C11 N1 C14 119.1(10) . .
C11 N1 C12 126.2(11) . .
C14 N1 C12 114.6(9) . .
C17 N2 C13 119.6(8) . .
C17 N2 Zn1 117.7(6) . .
C13 N2 Zn1 122.2(6) . .
C18 N3 C22 117.3(9) . .
C18 N3 Zn2 118.0(7) . .
C22 N3 Zn2 124.4(7) . .
C33 O3 Zn1 116.0(7) . .
C34 O5 H5A 109.2 . .
C40 O7 Zn2 104.6(7) . .
O3 Zn1 O3 100.9(5) 2_655 .
O3 Zn1 N2 108.3(3) 2_655 2_655
O3 Zn1 N2 108.9(3) . 2_655
O3 Zn1 N2 108.9(3) 2_655 .
O3 Zn1 N2 108.3(3) . .
N2 Zn1 N2 119.8(4) 2_655 .
O7 Zn2 O7 96.0(5) . 2
O7 Zn2 N3 102.7(3) . 2
O7 Zn2 N3 132.0(3) 2 2
O7 Zn2 N3 132.0(3) . .
O7 Zn2 N3 102.7(3) 2 .
N3 Zn2 N3 96.7(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(4) .
C1 C6 1.392(4) .
C1 C11 1.559(15) .
C2 C3 1.392(4) .
C2 H2 0.9300 .
C3 C4 1.392(4) .
C3 H3 0.9300 .
C4 C5 1.392(4) .
C4 C20 1.559(14) .
C5 C6 1.392(4) .
C5 C10 1.392(4) .
C6 C7 1.392(4) .
C7 C12 1.383(14) .
C7 C8 1.392(4) .
C8 C9 1.392(4) .
C8 H8 0.9300 .
C9 C10 1.392(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O1 1.238(18) .
C11 N1 1.360(15) .
C12 O2 1.187(19) .
C12 N1 1.467(19) .
C13 N2 1.345(11) .
C13 C14 1.369(13) .
C13 H13 0.9300 .
C14 C15 1.377(13) .
C14 N1 1.439(11) .
C15 C16 1.389(13) .
C15 H15 0.9300 .
C16 C17 1.387(13) .
C16 H16 0.9300 .
C17 N2 1.320(12) .
C17 H17 0.9300 .
C18 N3 1.335(13) .
C18 C19 1.358(17) .
C18 H18 0.9300 .
C19 C20 1.391(19) .
C19 H19 0.9300 .
C20 C21 1.358(19) .
C21 C22 1.382(14) .
C21 H21 0.9300 .
C22 N3 1.341(12) .
C22 H22 0.9300 .
C23 C24 1.371(14) .
C23 C32 1.412(14) .
C23 H23 0.9300 .
C24 C25 1.413(14) .
C24 C33 1.506(13) .
C25 C26 1.371(13) .
C25 H25 0.9300 .
C26 C27 1.409(14) .
C26 H26 0.9300 .
C27 C28 1.411(14) .
C27 C32 1.420(13) .
C28 C29 1.360(15) .
C28 H28 0.9300 .
C29 C30 1.405(15) .
C29 C34 1.506(15) .
C30 C31 1.362(14) .
C30 H30 0.9300 .
C31 C32 1.420(14) .
C31 H31 0.9300 .
C33 O4 1.233(13) .
C33 O3 1.311(12) .
C34 O6 1.220(15) .
C34 O5 1.313(15) .
C35 C36 1.367(14) .
C35 C39 1.422(13) 3_596
C35 H35 0.9300 .
C36 C37 1.440(15) .
C36 H36 0.9300 .
C37 C38 1.336(14) .
C37 C40 1.498(13) .
C38 C39 1.454(13) .
C38 H38 0.9300 .
C39 C39 1.356(16) 3_596
C39 C35 1.422(13) 3_596
C40 O8 1.205(14) .
C40 O7 1.262(13) .
N2 Zn1 2.039(8) .
N3 Zn2 2.034(8) .
O3 Zn1 1.926(7) .
O5 H5A 0.8400 .
O7 Zn2 1.982(8) .
O9 H101 0.8096 .
Zn1 O3 1.926(7) 2_655
Zn1 N2 2.039(8) 2_655
Zn2 O7 1.982(8) 2
Zn2 N3 2.034(8) 2
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
C6 C1 C2 C3 0.0 . .
C11 C1 C2 C3 177.0(6) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C20 -177.1(7) . .
C3 C4 C5 C6 0.0 . .
C20 C4 C5 C6 177.3(6) . .
C3 C4 C5 C10 180.0 . .
C20 C4 C5 C10 -2.7(6) . .
C4 C5 C6 C7 180.0 . .
C10 C5 C6 C7 0.0 . .
C4 C5 C6 C1 0.0 . .
C10 C5 C6 C1 180.0 . .
C2 C1 C6 C7 180.0 . .
C11 C1 C6 C7 3.1(7) . .
C2 C1 C6 C5 0.0 . .
C11 C1 C6 C5 -176.9(7) . .
C5 C6 C7 C12 -178.3(8) . .
C1 C6 C7 C12 1.7(8) . .
C5 C6 C7 C8 0.0 . .
C1 C6 C7 C8 180.0 . .
C12 C7 C8 C9 178.4(8) . .
C6 C7 C8 C9 0.0 . .
C7 C8 C9 C10 0.0 . .
C8 C9 C10 C5 0.0 . .
C6 C5 C10 C9 0.0 . .
C4 C5 C10 C9 180.0 . .
C2 C1 C11 O1 0.3(15) . .
C6 C1 C11 O1 177.3(11) . .
C2 C1 C11 N1 176.8(6) . .
C6 C1 C11 N1 -6.3(11) . .
C8 C7 C12 O2 -1.7(15) . .
C6 C7 C12 O2 176.7(10) . .
C8 C7 C12 N1 178.8(7) . .
C6 C7 C12 N1 -2.8(13) . .
N2 C13 C14 C15 -0.9(14) . .
N2 C13 C14 N1 -179.5(8) . .
C13 C14 C15 C16 -0.9(14) . .
N1 C14 C15 C16 177.6(9) . .
C14 C15 C16 C17 1.8(14) . .
C15 C16 C17 N2 -1.0(15) . .
N3 C18 C19 C20 6(3) . .
C18 C19 C20 C21 -2(3) . .
C18 C19 C20 C4 -172.2(16) . .
C3 C4 C20 C21 -123.6(16) . .
C5 C4 C20 C21 59.2(18) . .
C3 C4 C20 C19 45.1(16) . .
C5 C4 C20 C19 -132.1(14) . .
C19 C20 C21 C22 -1(2) . .
C4 C20 C21 C22 167.2(13) . .
C20 C21 C22 N3 -0.1(19) . .
C32 C23 C24 C25 1.2(14) . .
C32 C23 C24 C33 179.2(8) . .
C23 C24 C25 C26 -1.9(14) . .
C33 C24 C25 C26 -180.0(8) . .
C24 C25 C26 C27 1.2(14) . .
C25 C26 C27 C28 -178.2(9) . .
C25 C26 C27 C32 0.2(13) . .
C26 C27 C28 C29 -179.8(9) . .
C32 C27 C28 C29 1.8(14) . .
C27 C28 C29 C30 -0.4(15) . .
C27 C28 C29 C34 -178.0(9) . .
C28 C29 C30 C31 -0.6(16) . .
C34 C29 C30 C31 177.0(10) . .
C29 C30 C31 C32 0.3(15) . .
C24 C23 C32 C27 0.3(13) . .
C24 C23 C32 C31 179.9(9) . .
C26 C27 C32 C23 -1.0(13) . .
C28 C27 C32 C23 177.5(8) . .
C26 C27 C32 C31 179.4(9) . .
C28 C27 C32 C31 -2.1(13) . .
C30 C31 C32 C23 -178.5(9) . .
C30 C31 C32 C27 1.1(14) . .
C23 C24 C33 O4 -174.3(9) . .
C25 C24 C33 O4 3.8(14) . .
C23 C24 C33 O3 3.7(13) . .
C25 C24 C33 O3 -178.2(8) . .
C28 C29 C34 O6 -173.9(11) . .
C30 C29 C34 O6 8.5(17) . .
C28 C29 C34 O5 6.3(16) . .
C30 C29 C34 O5 -171.3(10) . .
C39 C35 C36 C37 -1.6(15) 3_596 .
C35 C36 C37 C38 -0.6(16) . .
C35 C36 C37 C40 175.9(10) . .
C36 C37 C38 C39 1.6(15) . .
C40 C37 C38 C39 -174.8(9) . .
C37 C38 C39 C39 -0.4(16) . 3_596
C37 C38 C39 C35 177.9(9) . 3_596
C38 C37 C40 O8 174.7(13) . .
C36 C37 C40 O8 -1.8(18) . .
C38 C37 C40 O7 -2.0(16) . .
C36 C37 C40 O7 -178.5(10) . .
O1 C11 N1 C14 -2.4(16) . .
C1 C11 N1 C14 -179.3(8) . .
O1 C11 N1 C12 -177.8(11) . .
C1 C11 N1 C12 5.3(14) . .
C13 C14 N1 C11 89.1(11) . .
C15 C14 N1 C11 -89.5(12) . .
C13 C14 N1 C12 -94.9(11) . .
C15 C14 N1 C12 86.5(11) . .
O2 C12 N1 C11 179.3(12) . .
C7 C12 N1 C11 -1.2(16) . .
O2 C12 N1 C14 3.6(16) . .
C7 C12 N1 C14 -176.8(9) . .
C16 C17 N2 C13 -0.9(15) . .
C16 C17 N2 Zn1 -172.8(8) . .
C14 C13 N2 C17 1.8(14) . .
C14 C13 N2 Zn1 173.4(7) . .
C19 C18 N3 C22 -7(2) . .
C19 C18 N3 Zn2 178.5(16) . .
C21 C22 N3 C18 4.2(17) . .
C21 C22 N3 Zn2 177.8(8) . .
O4 C33 O3 Zn1 5.9(13) . .
C24 C33 O3 Zn1 -172.0(6) . .
O8 C40 O7 Zn2 -19.8(15) . .
C37 C40 O7 Zn2 156.9(8) . .
