#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031605.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_7031605
loop_
_publ_author_name
'Shi, Zhi-Qiang'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, crystal structures, and optical properties of five metal
 complexes constructed from a V-shaped thiophene-containing ligand and
 different dicarboxylate ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13250
_journal_page_last               13258
_journal_paper_doi               10.1039/c4dt01400f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C32 H20 N4 O6 S2 Zn'
_chemical_formula_sum            'C32 H20 N4 O6 S2 Zn'
_chemical_formula_weight         686.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.116(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.388(5)
_cell_length_b                   10.4704(19)
_cell_length_c                   25.786(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.50
_cell_volume                     5988(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20793
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0515
_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)+(0.1080P)²+0.0510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                4561
_reflns_number_total             5312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01400f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031601--7031605.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7031605
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.48697(15) 0.3281(3) 0.54438(14) 0.0451(8) Uani 1 1 d .
C2 C 0.52703(13) 0.2937(3) 0.60835(13) 0.0370(7) Uani 1 1 d .
C3 C 0.52205(14) 0.3583(3) 0.65312(13) 0.0397(7) Uani 1 1 d .
H3 H 0.4946 0.4248 0.6434 0.048 Uiso 1 1 calc R
C4 C 0.55803(14) 0.3235(3) 0.71228(13) 0.0411(7) Uani 1 1 d .
H4 H 0.5545 0.3658 0.7422 0.049 Uiso 1 1 calc R
C5 C 0.59896(14) 0.2255(3) 0.72596(14) 0.0370(7) Uani 1 1 d .
C6 C 0.60381(14) 0.1597(3) 0.68210(14) 0.0422(7) Uani 1 1 d .
H6 H 0.6309 0.0923 0.6919 0.051 Uiso 1 1 calc R
C7 C 0.56806(15) 0.1948(3) 0.62350(15) 0.0437(7) Uani 1 1 d .
H7 H 0.5716 0.1514 0.5939 0.052 Uiso 1 1 calc R
C8 C 0.60614(12) 0.0781(3) 0.81992(12) 0.0361(6) Uani 1 1 d .
C9 C 0.58252(16) 0.1182(3) 0.85472(15) 0.0497(8) Uani 1 1 d .
H9 H 0.5887 0.2013 0.8693 0.060 Uiso 1 1 calc R
C10 C 0.54870(16) 0.0313(4) 0.86803(16) 0.0563(10) Uani 1 1 d .
H10 H 0.5327 0.0565 0.8921 0.068 Uiso 1 1 calc R
C11 C 0.53897(13) -0.0918(3) 0.84555(14) 0.0449(8) Uani 1 1 d .
C12 C 0.56354(13) -0.1301(3) 0.81100(13) 0.0437(7) Uani 1 1 d .
H12 H 0.5573 -0.2131 0.7963 0.052 Uiso 1 1 calc R
C13 C 0.59703(14) -0.0471(3) 0.79810(14) 0.0431(7) Uani 1 1 d .
H13 H 0.6138 -0.0736 0.7749 0.052 Uiso 1 1 calc R
C14 C 0.50046(15) -0.1879(4) 0.85870(15) 0.0508(8) Uani 1 1 d .
C15 C 0.36615(14) 0.4349(4) 0.31952(13) 0.0469(8) Uani 1 1 d .
H15 H 0.3764 0.3959 0.2933 0.056 Uiso 1 1 calc R
C16 C 0.32263(15) 0.5211(4) 0.30462(13) 0.0487(8) Uani 1 1 d .
H16 H 0.2977 0.5535 0.2668 0.058 Uiso 1 1 calc R
C17 C 0.36533(13) 0.4857(3) 0.39948(13) 0.0373(6) Uani 1 1 d .
H17 H 0.3746 0.4904 0.4391 0.045 Uiso 1 1 calc R
C18 C 0.28105(12) 0.6396(3) 0.36122(12) 0.0344(6) Uani 1 1 d .
C19 C 0.26460(15) 0.7527(3) 0.32744(14) 0.0418(8) Uani 1 1 d .
H19 H 0.2793 0.7691 0.3013 0.050 Uiso 1 1 calc R
C20 C 0.22682(14) 0.8388(3) 0.33307(13) 0.0429(7) Uani 1 1 d .
H20 H 0.2164 0.9146 0.3116 0.051 Uiso 1 1 calc R
C21 C 0.20457(12) 0.8106(3) 0.37126(13) 0.0372(7) Uani 1 1 d .
C22 C 0.22049(12) 0.6970(3) 0.40479(12) 0.0318(6) Uani 1 1 d .
C23 C 0.25870(11) 0.6115(3) 0.39891(11) 0.0314(6) Uani 1 1 d .
H23 H 0.2692 0.5355 0.4203 0.038 Uiso 1 1 calc R
C24 C 0.19123(11) 0.6887(3) 0.44063(12) 0.0307(6) Uani 1 1 d .
C25 C 0.15539(12) 0.7956(3) 0.43447(12) 0.0334(6) Uani 1 1 d .
C26 C 0.12232(12) 0.8053(3) 0.46402(13) 0.0359(6) Uani 1 1 d .
H26 H 0.0993 0.8776 0.4600 0.043 Uiso 1 1 calc R
C27 C 0.12443(12) 0.7048(3) 0.49963(12) 0.0348(6) Uani 1 1 d .
H27 H 0.1028 0.7093 0.5202 0.042 Uiso 1 1 calc R
C28 C 0.15852(12) 0.5974(3) 0.50496(12) 0.0321(6) Uani 1 1 d .
C29 C 0.19261(11) 0.5869(3) 0.47648(12) 0.0308(6) Uani 1 1 d .
H29 H 0.2157 0.5145 0.4810 0.037 Uiso 1 1 calc R
C30 C 0.20310(13) 0.4135(3) 0.57668(14) 0.0419(7) Uani 1 1 d .
H30 H 0.2432 0.4193 0.5855 0.050 Uiso 1 1 calc R
C31 C 0.17976(14) 0.3274(3) 0.59834(14) 0.0432(7) Uani 1 1 d .
H31 H 0.2013 0.2630 0.6252 0.052 Uiso 1 1 calc R
C32 C 0.10647(13) 0.4488(3) 0.53905(13) 0.0381(7) Uani 1 1 d .
H32 H 0.0684 0.4849 0.5170 0.046 Uiso 1 1 calc R
N1 N 0.39351(11) 0.4122(2) 0.37943(11) 0.0384(6) Uani 1 1 d .
N2 N 0.32146(11) 0.5531(2) 0.35542(10) 0.0362(5) Uani 1 1 d .
N3 N 0.11847(11) 0.3495(2) 0.57428(11) 0.0403(6) Uani 1 1 d .
N4 N 0.15666(10) 0.4916(2) 0.53905(11) 0.0347(5) Uani 1 1 d .
O1 O 0.44140(14) 0.3927(3) 0.52992(11) 0.0735(8) Uani 1 1 d .
O2 O 0.50270(11) 0.2814(3) 0.50837(10) 0.0504(6) Uani 1 1 d .
O3 O 0.48647(12) -0.1472(3) 0.89631(12) 0.0651(7) Uani 1 1 d .
O4 O 0.48666(16) -0.2888(3) 0.83308(16) 0.0794(9) Uani 1 1 d .
O5 O 0.65936(12) 0.2987(3) 0.83627(11) 0.0622(7) Uani 1 1 d .
O6 O 0.69824(10) 0.1187(3) 0.80286(12) 0.0602(7) Uani 1 1 d .
S1 S 0.15605(3) 0.90700(8) 0.38467(3) 0.0417(2) Uani 1 1 d .
S2 S 0.64791(3) 0.18502(8) 0.80093(3) 0.0426(2) Uani 1 1 d .
Zn1 Zn 0.445506(14) 0.26430(3) 0.423611(14) 0.03509(17) 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'
S S 0.1246 0.1234 '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 C1 O2 124.9(3) . .
O1 C1 C2 119.9(3) . .
O2 C1 C2 115.1(3) . .
C7 C2 C3 119.2(3) . .
C7 C2 C1 120.3(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 121.3(3) . .
C4 C5 S2 120.0(2) . .
C6 C5 S2 118.7(2) . .
C5 C6 C7 119.4(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C2 120.8(3) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
C9 C8 C13 120.8(3) . .
C9 C8 S2 120.1(3) . .
C13 C8 S2 119.1(2) . .
C8 C9 C10 118.5(3) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 C10 119.9(3) . .
C12 C11 C14 119.1(3) . .
C10 C11 C14 121.0(3) . .
C13 C12 C11 120.4(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 119.9(3) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O4 C14 O3 127.2(4) . .
O4 C14 C11 119.7(3) . .
O3 C14 C11 113.1(3) . .
C16 C15 N1 109.7(3) . .
C16 C15 H15 125.2 . .
N1 C15 H15 125.2 . .
C15 C16 N2 107.0(3) . .
C15 C16 H16 126.5 . .
N2 C16 H16 126.5 . .
N1 C17 N2 111.2(2) . .
N1 C17 H17 124.4 . .
N2 C17 H17 124.4 . .
C23 C18 C19 121.2(3) . .
C23 C18 N2 120.1(3) . .
C19 C18 N2 118.7(2) . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 118.9(3) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C20 C21 C22 121.4(3) . .
C20 C21 S1 126.0(2) . .
C22 C21 S1 112.6(2) . .
C23 C22 C21 119.1(3) . .
C23 C22 C24 129.7(3) . .
C21 C22 C24 111.2(3) . .
C18 C23 C22 119.5(3) . .
C18 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C29 C24 C25 119.3(3) . .
C29 C24 C22 127.9(3) . .
C25 C24 C22 112.8(3) . .
C26 C25 C24 122.0(3) . .
C26 C25 S1 125.6(2) . .
C24 C25 S1 112.3(2) . .
C27 C26 C25 118.2(3) . .
C27 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C26 C27 C28 120.3(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 122.2(3) . .
C27 C28 N4 119.0(2) . .
C29 C28 N4 118.7(2) . .
C28 C29 C24 118.0(3) . .
C28 C29 H29 121.0 . .
C24 C29 H29 121.0 . .
C31 C30 N4 107.0(3) . .
C31 C30 H30 126.5 . .
N4 C30 H30 126.5 . .
C30 C31 N3 109.2(3) . .
C30 C31 H31 125.4 . .
N3 C31 H31 125.4 . .
N3 C32 N4 111.1(3) . .
N3 C32 H32 124.4 . .
N4 C32 H32 124.4 . .
C17 N1 C15 105.5(3) . .
C17 N1 Zn1 124.43(19) . .
C15 N1 Zn1 127.6(2) . .
C17 N2 C16 106.7(3) . .
C17 N2 C18 126.0(2) . .
C16 N2 C18 127.4(3) . .
C32 N3 C31 105.9(2) . .
C32 N3 Zn1 124.2(2) . 7_556
C31 N3 Zn1 128.8(2) . 7_556
C32 N4 C30 106.7(2) . .
C32 N4 C28 124.8(2) . .
C30 N4 C28 128.5(2) . .
C1 O2 Zn1 121.6(2) . .
C14 O3 Zn1 117.8(3) . 6_556
C25 S1 C21 91.13(14) . .
O6 S2 O5 118.44(17) . .
O6 S2 C8 109.19(15) . .
O5 S2 C8 108.16(16) . .
O6 S2 C5 107.15(16) . .
O5 S2 C5 108.15(15) . .
C8 S2 C5 104.93(14) . .
O3 Zn1 O2 102.99(11) 6 .
O3 Zn1 N1 127.16(11) 6 .
O2 Zn1 N1 119.50(11) . .
O3 Zn1 N3 102.37(11) 6 7_556
O2 Zn1 N3 101.05(10) . 7_556
N1 Zn1 N3 98.91(10) . 7_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.231(4) .
C1 O2 1.274(4) .
C1 C2 1.501(4) .
C2 C7 1.383(5) .
C2 C3 1.396(4) .
C3 C4 1.392(4) .
C3 H3 0.9300 .
C4 C5 1.378(5) .
C4 H4 0.9300 .
C5 C6 1.380(5) .
C5 S2 1.767(3) .
C6 C7 1.381(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.366(4) .
C8 C13 1.401(4) .
C8 S2 1.767(3) .
C9 C10 1.404(5) .
C9 H9 0.9300 .
C10 C11 1.384(5) .
C10 H10 0.9300 .
C11 C12 1.373(5) .
C11 C14 1.551(5) .
C12 C13 1.365(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.204(5) .
C14 O3 1.258(4) .
C15 C16 1.331(5) .
C15 N1 1.372(4) .
C15 H15 0.9300 .
C16 N2 1.366(4) .
C16 H16 0.9300 .
C17 N1 1.316(4) .
C17 N2 1.341(4) .
C17 H17 0.9300 .
C18 C23 1.375(4) .
C18 C19 1.407(4) .
C18 N2 1.430(4) .
C19 C20 1.375(5) .
C19 H19 0.9300 .
C20 C21 1.385(4) .
C20 H20 0.9300 .
C21 C22 1.409(4) .
C21 S1 1.752(3) .
C22 C23 1.381(4) .
C22 C24 1.443(4) .
C23 H23 0.9300 .
C24 C29 1.400(4) .
C24 C25 1.402(4) .
C25 C26 1.385(4) .
C25 S1 1.741(3) .
C26 C27 1.380(4) .
C26 H26 0.9300 .
C27 C28 1.385(4) .
C27 H27 0.9300 .
C28 C29 1.385(4) .
C28 N4 1.429(4) .
C29 H29 0.9300 .
C30 C31 1.341(4) .
C30 N4 1.374(4) .
C30 H30 0.9300 .
C31 N3 1.386(4) .
C31 H31 0.9300 .
C32 N3 1.315(4) .
C32 N4 1.351(4) .
C32 H32 0.9300 .
N1 Zn1 1.994(3) .
N3 Zn1 2.037(2) 7_556
O2 Zn1 1.957(2) .
O3 Zn1 1.948(2) 6_556
O5 S2 1.441(3) .
O6 S2 1.433(3) .
Zn1 O3 1.948(2) 6
Zn1 N3 2.037(2) 7_556
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_4
O1 C1 C2 C7 162.3(3) .
O2 C1 C2 C7 -14.9(4) .
O1 C1 C2 C3 -15.7(5) .
O2 C1 C2 C3 167.1(3) .
C7 C2 C3 C4 0.1(5) .
C1 C2 C3 C4 178.0(3) .
C2 C3 C4 C5 0.7(5) .
C3 C4 C5 C6 -1.6(5) .
C3 C4 C5 S2 176.7(2) .
C4 C5 C6 C7 1.7(5) .
S2 C5 C6 C7 -176.6(2) .
C5 C6 C7 C2 -0.9(5) .
C3 C2 C7 C6 0.1(5) .
C1 C2 C7 C6 -177.9(3) .
C13 C8 C9 C10 -0.2(5) .
S2 C8 C9 C10 178.9(2) .
C8 C9 C10 C11 -0.9(5) .
C9 C10 C11 C12 1.4(5) .
C9 C10 C11 C14 -178.6(3) .
C10 C11 C12 C13 -0.7(5) .
C14 C11 C12 C13 179.2(3) .
C11 C12 C13 C8 -0.3(4) .
C9 C8 C13 C12 0.8(4) .
S2 C8 C13 C12 -178.3(2) .
C12 C11 C14 O4 -8.8(5) .
C10 C11 C14 O4 171.2(4) .
C12 C11 C14 O3 172.0(3) .
C10 C11 C14 O3 -8.0(4) .
N1 C15 C16 N2 -0.8(4) .
C23 C18 C19 C20 1.8(4) .
N2 C18 C19 C20 -178.7(3) .
C18 C19 C20 C21 -1.4(5) .
C19 C20 C21 C22 0.8(4) .
C19 C20 C21 S1 -180.0(2) .
C20 C21 C22 C23 -0.6(4) .
S1 C21 C22 C23 -179.9(2) .
C20 C21 C22 C24 -179.4(3) .
S1 C21 C22 C24 1.3(3) .
C19 C18 C23 C22 -1.5(4) .
N2 C18 C23 C22 178.9(2) .
C21 C22 C23 C18 0.9(4) .
C24 C22 C23 C18 179.4(3) .
C23 C22 C24 C29 -3.3(4) .
C21 C22 C24 C29 175.3(3) .
C23 C22 C24 C25 -179.8(3) .
C21 C22 C24 C25 -1.2(3) .
C29 C24 C25 C26 1.7(4) .
C22 C24 C25 C26 178.5(2) .
C29 C24 C25 S1 -176.3(2) .
C22 C24 C25 S1 0.6(3) .
C24 C25 C26 C27 -1.1(4) .
S1 C25 C26 C27 176.5(2) .
C25 C26 C27 C28 -0.4(4) .
C26 C27 C28 C29 1.5(4) .
C26 C27 C28 N4 -176.0(2) .
C27 C28 C29 C24 -0.9(4) .
N4 C28 C29 C24 176.5(2) .
C25 C24 C29 C28 -0.6(4) .
C22 C24 C29 C28 -176.9(2) .
N4 C30 C31 N3 0.5(4) .
N2 C17 N1 C15 0.3(3) .
N2 C17 N1 Zn1 -162.79(19) .
C16 C15 N1 C17 0.3(4) .
C16 C15 N1 Zn1 162.7(2) .
N1 C17 N2 C16 -0.8(3) .
N1 C17 N2 C18 178.3(2) .
C15 C16 N2 C17 0.9(4) .
C15 C16 N2 C18 -178.1(3) .
C23 C18 N2 C17 -38.5(4) .
C19 C18 N2 C17 142.0(3) .
C23 C18 N2 C16 140.4(3) .
C19 C18 N2 C16 -39.2(4) .
N4 C32 N3 C31 0.1(3) .
N4 C32 N3 Zn1 -168.46(19) 7_556
C30 C31 N3 C32 -0.4(4) .
C30 C31 N3 Zn1 167.5(2) 7_556
N3 C32 N4 C30 0.2(3) .
N3 C32 N4 C28 179.4(2) .
C31 C30 N4 C32 -0.4(3) .
C31 C30 N4 C28 -179.6(3) .
C27 C28 N4 C32 39.9(4) .
C29 C28 N4 C32 -137.6(3) .
C27 C28 N4 C30 -141.0(3) .
C29 C28 N4 C30 41.4(4) .
O1 C1 O2 Zn1 -17.9(5) .
C2 C1 O2 Zn1 159.2(2) .
O4 C14 O3 Zn1 7.3(5) 6_556
C11 C14 O3 Zn1 -173.60(19) 6_556
C26 C25 S1 C21 -177.7(3) .
C24 C25 S1 C21 0.1(2) .
C20 C21 S1 C25 179.9(3) .
C22 C21 S1 C25 -0.9(2) .
C9 C8 S2 O6 140.5(3) .
C13 C8 S2 O6 -40.4(3) .
C9 C8 S2 O5 10.3(3) .
C13 C8 S2 O5 -170.6(2) .
C9 C8 S2 C5 -105.0(3) .
C13 C8 S2 C5 74.2(3) .
C4 C5 S2 O6 -158.5(3) .
C6 C5 S2 O6 19.8(3) .
C4 C5 S2 O5 -29.8(3) .
C6 C5 S2 O5 148.5(3) .
C4 C5 S2 C8 85.5(3) .
C6 C5 S2 C8 -96.2(3) .
C1 O2 Zn1 O3 -164.5(3) 6
C1 O2 Zn1 N1 48.1(3) .
C1 O2 Zn1 N3 -58.8(3) 7_556
C17 N1 Zn1 O3 177.7(2) 6
C15 N1 Zn1 O3 18.4(3) 6
C17 N1 Zn1 O2 -43.5(3) .
C15 N1 Zn1 O2 157.2(2) .
C17 N1 Zn1 N3 64.7(3) 7_556
C15 N1 Zn1 N3 -94.7(3) 7_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.062 0.750 10 7 ' '
2 0.250 0.250 0.500 71 17 ' '
3 0.750 0.250 0.000 71 17 ' '
4 0.326 0.132 0.283 13 1 ' '
5 0.674 0.132 0.217 13 1 ' '
6 0.174 0.368 0.717 13 1 ' '
7 0.826 0.368 0.783 13 1 ' '
8 0.500 0.437 0.250 10 7 ' '
9 0.500 0.562 0.750 10 7 ' '
10 0.250 0.750 0.000 71 17 ' '
11 0.750 0.750 0.500 71 17 ' '
12 0.174 0.632 0.217 13 1 ' '
13 0.826 0.632 0.283 13 1 ' '
14 0.326 0.868 0.783 13 1 ' '
15 0.674 0.868 0.717 13 1 ' '
16 0.000 0.937 0.250 10 7 ' '
