#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117117.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_7117117
loop_
_publ_author_name
'Zhi-Qiang Shi'
'Zi-Jian Guo'
'He-Gen Zheng'
_publ_section_title
;
 Two luminescent Zn(II) metal-organic frameworks for exceptionally
 selective detection of picric acid explosives
;
_journal_name_full               Chem.Commun.
_journal_page_first              8300
_journal_paper_doi               10.1039/C5cc00987A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C36 H24 N4 O4 S Zn'
_chemical_formula_sum            'C36 H24 N4 O4 S Zn'
_chemical_formula_weight         674.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3790(19)
_cell_length_b                   10.6606(11)
_cell_length_c                   31.736(3)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.30
_cell_volume                     6218.1(11)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32754
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.8763
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                4350
_reflns_number_total             5488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00987a2.cif
_cod_data_source_block           123a
_cod_database_code               7117117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38144(19) 0.7475(4) 0.16588(11) 0.0266(8) Uani 1 1 d . . .
C2 C 0.32832(19) 0.7938(3) 0.13340(11) 0.0233(8) Uani 1 1 d . . .
C3 C 0.33190(19) 0.7453(3) 0.09260(11) 0.0231(8) Uani 1 1 d . . .
H3 H 0.3665 0.6845 0.0864 0.028 Uiso 1 1 calc R . .
C4 C 0.28469(19) 0.7859(4) 0.06091(11) 0.0241(8) Uani 1 1 d . . .
C5 C 0.2316(2) 0.8751(4) 0.07231(12) 0.0285(9) Uani 1 1 d . . .
H5 H 0.1987 0.9030 0.0521 0.034 Uiso 1 1 calc R . .
C6 C 0.2271(2) 0.9223(4) 0.11295(12) 0.0311(9) Uani 1 1 d . . .
H6 H 0.1913 0.9803 0.1199 0.037 Uiso 1 1 calc R . .
C7 C 0.2762(2) 0.8827(4) 0.14314(12) 0.0282(9) Uani 1 1 d . . .
H7 H 0.2741 0.9160 0.1702 0.034 Uiso 1 1 calc R . .
C8 C 0.2906(2) 0.7377(4) 0.01816(11) 0.0250(8) Uani 1 1 d . . .
C9 C 0.3365(2) 0.6501(4) 0.00182(12) 0.0294(9) Uani 1 1 d . . .
H9 H 0.3714 0.6090 0.0179 0.035 Uiso 1 1 calc R . .
C10 C 0.3268(2) 0.6266(4) -0.04171(12) 0.0280(9) Uani 1 1 d . . .
H10 H 0.3540 0.5683 -0.0568 0.034 Uiso 1 1 calc R . .
C11 C 0.2730(2) 0.6985(4) -0.05935(11) 0.0262(8) Uani 1 1 d . . .
C12 C 0.2461(2) 0.7028(3) -0.10282(12) 0.0262(8) Uani 1 1 d . . .
C13 C 0.1890(2) 0.7802(3) -0.11392(11) 0.0261(8) Uani 1 1 d . . .
H13 H 0.1683 0.8313 -0.0934 0.031 Uiso 1 1 calc R . .
C14 C 0.1613(2) 0.7847(4) -0.15428(11) 0.0264(8) Uani 1 1 d . . .
C15 C 0.1926(2) 0.7102(4) -0.18557(12) 0.0323(9) Uani 1 1 d . . .
H15 H 0.1748 0.7124 -0.2130 0.039 Uiso 1 1 calc R . .
C16 C 0.2505(2) 0.6330(4) -0.17543(12) 0.0314(9) Uani 1 1 d . . .
H16 H 0.2721 0.5841 -0.1962 0.038 Uiso 1 1 calc R . .
C17 C 0.2768(2) 0.6281(4) -0.13441(12) 0.0309(9) Uani 1 1 d . . .
H17 H 0.3152 0.5747 -0.1279 0.037 Uiso 1 1 calc R . .
C18 C 0.0955(2) 0.8648(4) -0.16231(12) 0.0314(9) Uani 1 1 d . . .
C19 C 0.3839(4) 0.6404(6) 0.27151(15) 0.089(3) Uani 1 1 d U . .
H19 H 0.3596 0.6964 0.2540 0.107 Uiso 1 1 calc R . .
C20 C 0.3729(4) 0.6277(6) 0.31305(16) 0.087(3) Uani 1 1 d . . .
H20 H 0.3390 0.6711 0.3292 0.104 Uiso 1 1 calc R . .
C21 C 0.45670(19) 0.4980(4) 0.29338(10) 0.0220(8) Uani 1 1 d . . .
H21 H 0.4916 0.4348 0.2941 0.026 Uiso 1 1 calc R . .
C22 C 0.42647(18) 0.4990(4) 0.36980(10) 0.0199(7) Uani 1 1 d . . .
C23 C 0.3792(4) 0.5468(6) 0.39857(14) 0.080(2) Uani 1 1 d . . .
H23 H 0.3447 0.6058 0.3904 0.097 Uiso 1 1 calc R . .
C24 C 0.3827(3) 0.5070(7) 0.44008(14) 0.085(2) Uani 1 1 d U . .
H24 H 0.3499 0.5407 0.4593 0.102 Uiso 1 1 calc R . .
C25 C 0.4317(2) 0.4213(4) 0.45390(11) 0.0261(9) Uani 1 1 d . . .
C26 C 0.4775(2) 0.3732(4) 0.42375(13) 0.0384(11) Uani 1 1 d . . .
H26 H 0.5115 0.3128 0.4315 0.046 Uiso 1 1 calc R . .
C27 C 0.4745(3) 0.4120(5) 0.38238(13) 0.0480(13) Uani 1 1 d . . .
H27 H 0.5063 0.3773 0.3628 0.058 Uiso 1 1 calc R . .
C28 C 0.43302(18) 0.3790(4) 0.49823(11) 0.0259(9) Uani 1 1 d . . .
C29 C 0.3868(2) 0.4263(4) 0.52785(12) 0.0342(10) Uani 1 1 d . . .
H29 H 0.3540 0.4884 0.5200 0.041 Uiso 1 1 calc R . .
C30 C 0.3871(2) 0.3849(4) 0.56933(12) 0.0376(10) Uani 1 1 d . . .
H30 H 0.3536 0.4171 0.5885 0.045 Uiso 1 1 calc R . .
C31 C 0.4358(2) 0.2981(4) 0.58193(11) 0.0271(9) Uani 1 1 d . . .
C32 C 0.4861(4) 0.2586(7) 0.55395(16) 0.092(3) Uani 1 1 d U . .
H32 H 0.5227 0.2044 0.5627 0.110 Uiso 1 1 calc R . .
C33 C 0.4839(4) 0.2974(7) 0.51254(16) 0.101(3) Uani 1 1 d U . .
H33 H 0.5185 0.2667 0.4938 0.121 Uiso 1 1 calc R . .
C34 C 0.4645(2) 0.1412(4) 0.63572(12) 0.0298(9) Uani 1 1 d . . .
H34 H 0.4846 0.0839 0.6170 0.036 Uiso 1 1 calc R . .
C35 C 0.4124(2) 0.3092(4) 0.66062(11) 0.0345(10) Uani 1 1 d . . .
H35 H 0.3906 0.3876 0.6628 0.041 Uiso 1 1 calc R . .
C36 C 0.4262(2) 0.2276(4) 0.69216(11) 0.0323(10) Uani 1 1 d . . .
H36 H 0.4148 0.2411 0.7204 0.039 Uiso 1 1 calc R . .
N1 N 0.43646(18) 0.5579(3) 0.25905(9) 0.0276(7) Uani 1 1 d . . .
N2 N 0.42025(17) 0.5404(3) 0.32721(9) 0.0239(7) Uani 1 1 d . . .
N3 N 0.45935(17) 0.1219(3) 0.67664(9) 0.0281(7) Uani 1 1 d . . .
N4 N 0.43759(17) 0.2516(3) 0.62429(8) 0.0260(7) Uani 1 1 d . . .
O1 O 0.40363(14) 0.6361(3) 0.16135(8) 0.0296(6) Uani 1 1 d . . .
O2 O 0.40070(15) 0.8207(3) 0.19445(8) 0.0312(7) Uani 1 1 d . . .
O3 O 0.06831(15) 0.8634(3) -0.19952(7) 0.0345(7) Uani 1 1 d . . .
O4 O 0.06926(16) 0.9270(3) -0.13299(9) 0.0385(7) Uani 1 1 d . . .
S1 S 0.23391(5) 0.79364(9) -0.02131(3) 0.0270(3) Uani 1 1 d . . .
Zn1 Zn 0.47231(2) 0.55288(4) 0.199545(12) 0.02306(19) 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
O2 C1 O1 125.4(3) . .
O2 C1 C2 118.5(4) . .
O1 C1 C2 116.1(3) . .
C7 C2 C3 119.6(3) . .
C7 C2 C1 121.4(3) . .
C3 C2 C1 119.0(3) . .
C2 C3 C4 121.6(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C3 C4 C5 117.0(3) . .
C3 C4 C8 121.0(3) . .
C5 C4 C8 122.0(3) . .
C6 C5 C4 121.6(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 120.4(4) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 C4 130.1(3) . .
C9 C8 S1 109.4(3) . .
C4 C8 S1 120.4(3) . .
C8 C9 C10 114.5(3) . .
C8 C9 H9 122.7 . .
C10 C9 H9 122.7 . .
C11 C10 C9 113.0(4) . .
C11 C10 H10 123.5 . .
C9 C10 H10 123.5 . .
C10 C11 C12 130.2(4) . .
C10 C11 S1 110.0(3) . .
C12 C11 S1 119.8(3) . .
C13 C12 C17 117.7(3) . .
C13 C12 C11 121.0(3) . .
C17 C12 C11 121.3(3) . .
C14 C13 C12 122.5(4) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 119.3(4) . .
C13 C14 C18 118.3(3) . .
C15 C14 C18 122.3(3) . .
C16 C15 C14 119.4(4) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.5(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C12 120.6(4) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
O4 C18 O3 123.0(4) . .
O4 C18 C14 119.3(3) . .
O3 C18 C14 117.6(4) . .
C20 C19 N1 109.0(4) . .
C20 C19 H19 125.5 . .
N1 C19 H19 125.5 . .
C19 C20 N2 107.5(4) . .
C19 C20 H20 126.3 . .
N2 C20 H20 126.3 . .
N1 C21 N2 110.9(3) . .
N1 C21 H21 124.5 . .
N2 C21 H21 124.5 . .
C27 C22 C23 118.7(4) . .
C27 C22 N2 123.3(3) . .
C23 C22 N2 118.0(3) . .
C22 C23 C24 119.7(4) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 123.0(4) . .
C25 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C24 C25 C26 115.7(4) . .
C24 C25 C28 121.6(3) . .
C26 C25 C28 122.6(4) . .
C25 C26 C27 121.8(4) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C22 C27 C26 121.2(4) . .
C22 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C33 C28 C29 115.9(4) . .
C33 C28 C25 121.7(4) . .
C29 C28 C25 122.2(4) . .
C28 C29 C30 122.3(4) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C31 C30 C29 120.1(4) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C32 C31 C30 118.3(4) . .
C32 C31 N4 119.6(4) . .
C30 C31 N4 122.0(3) . .
C31 C32 C33 120.9(5) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C28 C33 C32 122.1(4) . .
C28 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
N3 C34 N4 112.4(3) . .
N3 C34 H34 123.8 . .
N4 C34 H34 123.8 . .
C36 C35 N4 105.6(4) . .
C36 C35 H35 127.2 . .
N4 C35 H35 127.2 . .
C35 C36 N3 110.2(3) . .
C35 C36 H36 124.9 . .
N3 C36 H36 124.9 . .
C21 N1 C19 105.8(3) . .
C21 N1 Zn1 132.5(3) . .
C19 N1 Zn1 121.6(3) . .
C21 N2 C20 106.7(3) . .
C21 N2 C22 127.8(3) . .
C20 N2 C22 125.5(3) . .
C34 N3 C36 104.9(3) . .
C34 N3 Zn1 119.4(3) . 7_566
C36 N3 Zn1 133.0(2) . 7_566
C34 N4 C35 106.8(3) . .
C34 N4 C31 124.9(3) . .
C35 N4 C31 128.3(3) . .
C1 O1 Zn1 124.2(2) . .
C18 O3 Zn1 110.1(3) . 4_465
C11 S1 C8 93.00(18) . .
O1 Zn1 O3 111.70(12) . 4_565
O1 Zn1 N1 111.04(12) . .
O3 Zn1 N1 106.39(12) 4_565 .
O1 Zn1 N3 96.85(12) . 7_565
O3 Zn1 N3 121.52(13) 4_565 7_565
N1 Zn1 N3 109.06(13) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.248(5) .
C1 O1 1.263(5) .
C1 C2 1.503(5) .
C2 C7 1.383(5) .
C2 C3 1.395(5) .
C3 C4 1.397(5) .
C3 H3 0.9300 .
C4 C5 1.410(5) .
C4 C8 1.455(5) .
C5 C6 1.387(6) .
C5 H5 0.9300 .
C6 C7 1.381(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.361(5) .
C8 S1 1.735(4) .
C9 C10 1.415(5) .
C9 H9 0.9300 .
C10 C11 1.370(5) .
C10 H10 0.9300 .
C11 C12 1.467(5) .
C11 S1 1.733(4) .
C12 C13 1.381(5) .
C12 C17 1.399(6) .
C13 C14 1.379(5) .
C13 H13 0.9300 .
C14 C15 1.396(6) .
C14 C18 1.502(6) .
C15 C16 1.383(6) .
C15 H15 0.9300 .
C16 C17 1.390(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 O4 1.240(5) .
C18 O3 1.282(4) .
C19 C20 1.341(6) .
C19 N1 1.365(6) .
C19 H19 0.9300 .
C20 N2 1.351(6) .
C20 H20 0.9300 .
C21 N1 1.316(5) .
C21 N2 1.344(4) .
C21 H21 0.9300 .
C22 C27 1.341(6) .
C22 C23 1.359(6) .
C22 N2 1.427(4) .
C23 C24 1.385(6) .
C23 H23 0.9300 .
C24 C25 1.357(6) .
C24 H24 0.9300 .
C25 C26 1.373(5) .
C25 C28 1.478(5) .
C26 C27 1.378(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C33 1.355(6) .
C28 C29 1.364(5) .
C29 C30 1.388(5) .
C29 H29 0.9300 .
C30 C31 1.349(6) .
C30 H30 0.9300 .
C31 C32 1.349(6) .
C31 N4 1.433(4) .
C32 C33 1.379(6) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N3 1.318(5) .
C34 N4 1.327(5) .
C34 H34 0.9300 .
C35 C36 1.350(6) .
C35 N4 1.385(5) .
C35 H35 0.9300 .
C36 N3 1.373(5) .
C36 H36 0.9300 .
N1 Zn1 2.001(3) .
N3 Zn1 2.014(3) 7_566
O1 Zn1 1.962(2) .
O3 Zn1 1.977(3) 4_465
Zn1 O3 1.977(3) 4_565
Zn1 N3 2.014(3) 7_565
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 C1 C2 C7 -30.8(5) . . . .
O1 C1 C2 C7 150.0(3) . . . .
O2 C1 C2 C3 149.3(3) . . . .
O1 C1 C2 C3 -29.8(5) . . . .
C7 C2 C3 C4 1.1(5) . . . .
C1 C2 C3 C4 -179.1(3) . . . .
C2 C3 C4 C5 -2.1(5) . . . .
C2 C3 C4 C8 177.9(3) . . . .
C3 C4 C5 C6 1.2(6) . . . .
C8 C4 C5 C6 -178.8(4) . . . .
C4 C5 C6 C7 0.7(6) . . . .
C5 C6 C7 C2 -1.8(6) . . . .
C3 C2 C7 C6 0.9(6) . . . .
C1 C2 C7 C6 -178.9(3) . . . .
C3 C4 C8 C9 2.0(6) . . . .
C5 C4 C8 C9 -178.0(4) . . . .
C3 C4 C8 S1 -177.5(3) . . . .
C5 C4 C8 S1 2.6(5) . . . .
C4 C8 C9 C10 -179.8(4) . . . .
S1 C8 C9 C10 -0.3(4) . . . .
C8 C9 C10 C11 0.8(5) . . . .
C9 C10 C11 C12 -179.8(4) . . . .
C9 C10 C11 S1 -0.9(4) . . . .
C10 C11 C12 C13 177.8(4) . . . .
S1 C11 C12 C13 -1.0(5) . . . .
C10 C11 C12 C17 -1.8(6) . . . .
S1 C11 C12 C17 179.4(3) . . . .
C17 C12 C13 C14 0.9(6) . . . .
C11 C12 C13 C14 -178.7(3) . . . .
C12 C13 C14 C15 -1.2(6) . . . .
C12 C13 C14 C18 175.5(3) . . . .
C13 C14 C15 C16 0.3(6) . . . .
C18 C14 C15 C16 -176.2(4) . . . .
C14 C15 C16 C17 0.9(6) . . . .
C15 C16 C17 C12 -1.2(6) . . . .
C13 C12 C17 C16 0.3(6) . . . .
C11 C12 C17 C16 179.9(3) . . . .
C13 C14 C18 O4 2.0(6) . . . .
C15 C14 C18 O4 178.5(4) . . . .
C13 C14 C18 O3 -176.7(4) . . . .
C15 C14 C18 O3 -0.2(6) . . . .
N1 C19 C20 N2 2.1(9) . . . .
C27 C22 C23 C24 1.4(10) . . . .
N2 C22 C23 C24 178.8(6) . . . .
C22 C23 C24 C25 0.0(12) . . . .
C23 C24 C25 C26 -1.4(10) . . . .
C23 C24 C25 C28 -178.7(6) . . . .
C24 C25 C26 C27 1.3(8) . . . .
C28 C25 C26 C27 178.6(4) . . . .
C23 C22 C27 C26 -1.5(8) . . . .
N2 C22 C27 C26 -178.7(4) . . . .
C25 C26 C27 C22 0.1(8) . . . .
C24 C25 C28 C33 -177.1(7) . . . .
C26 C25 C28 C33 5.7(8) . . . .
C24 C25 C28 C29 -2.1(7) . . . .
C26 C25 C28 C29 -179.3(4) . . . .
C33 C28 C29 C30 -5.9(8) . . . .
C25 C28 C29 C30 178.8(4) . . . .
C28 C29 C30 C31 2.3(7) . . . .
C29 C30 C31 C32 3.6(8) . . . .
C29 C30 C31 N4 -179.3(4) . . . .
C30 C31 C32 C33 -5.6(11) . . . .
N4 C31 C32 C33 177.2(7) . . . .
C29 C28 C33 C32 3.9(11) . . . .
C25 C28 C33 C32 179.2(7) . . . .
C31 C32 C33 C28 1.8(13) . . . .
N4 C35 C36 N3 0.3(5) . . . .
N2 C21 N1 C19 -1.1(6) . . . .
N2 C21 N1 Zn1 174.7(3) . . . .
C20 C19 N1 C21 -0.6(8) . . . .
C20 C19 N1 Zn1 -177.0(5) . . . .
N1 C21 N2 C20 2.4(6) . . . .
N1 C21 N2 C22 179.6(3) . . . .
C19 C20 N2 C21 -2.7(8) . . . .
C19 C20 N2 C22 -180.0(5) . . . .
C27 C22 N2 C21 3.5(6) . . . .
C23 C22 N2 C21 -173.8(5) . . . .
C27 C22 N2 C20 -179.9(6) . . . .
C23 C22 N2 C20 2.8(8) . . . .
N4 C34 N3 C36 0.5(4) . . . .
N4 C34 N3 Zn1 164.5(3) . . . 7_566
C35 C36 N3 C34 -0.5(5) . . . .
C35 C36 N3 Zn1 -161.3(3) . . . 7_566
N3 C34 N4 C35 -0.3(5) . . . .
N3 C34 N4 C31 180.0(3) . . . .
C36 C35 N4 C34 0.0(4) . . . .
C36 C35 N4 C31 179.7(4) . . . .
C32 C31 N4 C34 -27.3(7) . . . .
C30 C31 N4 C34 155.6(4) . . . .
C32 C31 N4 C35 153.1(6) . . . .
C30 C31 N4 C35 -24.0(6) . . . .
O2 C1 O1 Zn1 1.4(5) . . . .
C2 C1 O1 Zn1 -179.5(2) . . . .
O4 C18 O3 Zn1 -10.1(5) . . . 4_465
C14 C18 O3 Zn1 168.6(3) . . . 4_465
C10 C11 S1 C8 0.6(3) . . . .
C12 C11 S1 C8 179.7(3) . . . .
C9 C8 S1 C11 -0.2(3) . . . .
C4 C8 S1 C11 179.4(3) . . . .
C1 O1 Zn1 O3 -63.4(3) . . . 4_565
C1 O1 Zn1 N1 55.2(3) . . . .
C1 O1 Zn1 N3 168.7(3) . . . 7_565
C21 N1 Zn1 O1 166.7(4) . . . .
C19 N1 Zn1 O1 -18.1(5) . . . .
C21 N1 Zn1 O3 -71.6(4) . . . 4_565
C19 N1 Zn1 O3 103.7(5) . . . 4_565
C21 N1 Zn1 N3 61.1(4) . . . 7_565
C19 N1 Zn1 N3 -123.6(5) . . . 7_565
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 0.000 0.000 48 10 ' '
2 0.285 0.101 0.227 38 8 ' '
3 0.785 0.101 0.273 38 8 ' '
4 0.500 0.000 0.500 47 10 ' '
5 0.215 -0.101 0.727 37 8 ' '
6 0.715 -0.101 0.773 37 8 ' '
7 0.285 0.399 0.727 37 8 ' '
8 0.785 0.399 0.773 37 8 ' '
9 1.000 0.500 0.500 47 10 ' '
10 0.500 0.500 1.000 48 10 ' '
11 0.215 0.601 0.227 38 8 ' '
12 0.715 0.601 0.273 38 8 ' '
