#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:33:26 +0300 (Fri, 06 May 2016) $
#$Revision: 182711 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038731.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_7038731
loop_
_publ_author_name
'Ding, Qing-Rong'
'Wang, Fei'
_publ_section_title
;
 A pillared-layer framework with high uptake and selective sorption of
 light hydrocarbons.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7004
_journal_page_last               7007
_journal_paper_doi               10.1039/c6dt00238b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H11.01 N4 O7 Zn2'
_chemical_formula_weight         670.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-06 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.786(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.235(8)
_cell_length_b                   9.365(5)
_cell_length_c                   16.264(8)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6021
_cell_measurement_theta_min      2.1746
_cell_volume                     2207.5(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.2460
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17739
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3859
_reflns_number_gt                2069
_reflns_number_total             5432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00238b2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7038731.cif.'
_cod_original_cell_volume        2207.4(19)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C30 H11.01 N4 O7 Zn2 '
_cod_database_code               7038731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.29943(5) 0.42944(8) -0.29942(5) 0.0864(5) Uani 1 1 d U
C21 C -0.0951(5) 0.2500 0.0969(5) 0.0699(18) Uani 1 2 d SU
C22 C -0.0015(5) 0.2500 0.1424(5) 0.0711(18) Uani 1 2 d SU
C20 C -0.1421(5) 0.2500 -0.0007(6) 0.0763(19) Uani 1 2 d SU
C5 C 0.0588(5) 0.2500 -0.0574(5) 0.0722(18) Uani 1 2 d SU
C23 C 0.0484(5) 0.2500 0.0913(5) 0.0722(18) Uani 1 2 d SU
C10 C -0.2443(5) 0.2500 -0.0510(5) 0.0728(18) Uani 1 2 d SU
C17 C 0.0479(5) 0.2500 0.2431(5) 0.081(2) Uani 1 2 d SU
C24 C 0.0045(5) 0.2500 -0.0049(5) 0.0744(18) Uani 1 2 d SU
C25 C -0.0906(5) 0.2500 -0.0498(5) 0.0751(19) Uani 1 2 d SU
C7 C -0.4340(6) 0.2500 -0.1534(6) 0.091(2) Uani 1 2 d SU
C14 C 0.1552(6) 0.2500 0.4343(7) 0.098(3) Uani 1 2 d SU
O3 O -0.5765(3) 0.3655(7) -0.2328(6) 0.166(3) Uani 1 1 d U
C6 C -0.5367(6) 0.2500 -0.2110(6) 0.095(3) Uani 1 2 d SU
C13 C 0.2094(6) 0.2500 0.5374(6) 0.097(3) Uani 1 2 d SU
C2 C 0.1592(6) 0.2500 -0.1595(6) 0.082(2) Uani 1 2 d SU
C3 C 0.1345(6) 0.3750(7) -0.1333(6) 0.112(2) Uani 1 1 d U
H3 H 0.1511 0.4615 -0.1497 0.134 Uiso 1 1 calc R
C4 C 0.0851(6) 0.3747(7) -0.0828(6) 0.111(2) Uani 1 1 d U
H4 H 0.0694 0.4613 -0.0657 0.133 Uiso 1 1 calc R
C1 C 0.2142(6) 0.2500 -0.2146(6) 0.087(2) Uani 1 2 d SU
N5 N -0.1405(13) 0.2500 0.1360(13) 0.072(5) Uani 0.33 2 d SPU
H5A H -0.1147 0.2500 0.1952 0.086 Uiso 0.33 2 calc SPR
H5B H -0.1997 0.2500 0.1055 0.086 Uiso 0.33 2 calc SPR
C9 C -0.2874(8) 0.3624(17) -0.1151(11) 0.112(5) Uani 0.50 1 d PU
H9 H -0.2527 0.4309 -0.1269 0.134 Uiso 0.50 1 calc PR
C16 C 0.1133(10) 0.3689(13) 0.2881(8) 0.093(4) Uani 0.50 1 d PU
H16 H 0.1232 0.4373 0.2520 0.111 Uiso 0.50 1 calc PR
C11 C -0.2979(9) 0.3376(17) -0.0401(12) 0.114(5) Uani 0.50 1 d PU
C18 C 0.0475(13) 0.361(2) 0.2955(12) 0.123(6) Uani 0.50 1 d PU
H18 H 0.0155 0.4448 0.2692 0.147 Uiso 0.50 1 calc PR
C8 C -0.3857(9) 0.3663(17) -0.1605(12) 0.112(5) Uani 0.50 1 d PU
H8 H -0.4167 0.4461 -0.1943 0.135 Uiso 0.50 1 calc PR
C15 C 0.1605(11) 0.3793(19) 0.3843(11) 0.119(6) Uani 0.50 1 d PU
H15 H 0.1925 0.4609 0.4144 0.142 Uiso 0.50 1 calc PR
C19 C 0.0967(12) 0.3464(19) 0.3903(9) 0.115(6) Uani 0.50 1 d PU
C12 C -0.3923(9) 0.3456(19) -0.0926(11) 0.112(5) Uani 0.50 1 d PU
N6 N 0.142(2) 0.2500 0.1341(17) 0.131(10) Uani 0.33 2 d SPU
H6A H 0.1715 0.2500 0.1933 0.158 Uiso 0.33 2 calc SPR
H6B H 0.1723 0.2500 0.1021 0.158 Uiso 0.33 2 calc SPR
N4 N -0.1334(11) 0.2500 -0.1451(14) 0.086(6) Uani 0.33 2 d SPU
H4A H -0.1090 0.1975 -0.1873 0.103 Uiso 0.17 1 d PR
H4B H -0.2011 0.2118 -0.1894 0.103 Uiso 0.17 1 d PR
C26 C 0.2994(4) 0.7500 -0.2998(4) 0.0618(18) Uani 1 2 d SU
O7 O 0.3220(15) 0.6362(17) -0.1644(11) 0.099(6) Uani 0.25 1 d PU
N1 N 0.3059(8) 0.6299(12) -0.3173(9) 0.234(6) Uani 1 1 d U
N2 N 0.3137(14) 0.7500 -0.1964(12) 0.163(12) Uani 0.50 2 d SPU
O8 O 0.1701(9) 0.6305(14) -0.3185(12) 0.077(4) Uani 0.25 1 d PU
N3 N 0.193(2) 0.7500 -0.3112(15) 0.196(14) Uani 0.50 2 d SPU
C27 C 0.4220(13) 0.6819(18) -0.2852(15) 0.140(7) Uani 0.50 1 d PU
C28 C 0.2872(14) 0.671(2) -0.4274(11) 0.133(6) Uani 0.50 1 d PU
O1 O 0.2343(5) 0.3695(6) -0.2336(5) 0.146(2) Uani 1 1 d U
O2 O 0.2319(5) 0.3652(7) 0.5771(4) 0.164(3) Uani 1 1 d U
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
N1 Zn1 O3 106.2(4) . 1_655
N1 Zn1 O1 117.4(5) . .
O3 Zn1 O1 107.5(4) 1_655 .
N1 Zn1 O2 101.3(4) . 1_554
O3 Zn1 O2 117.4(4) 1_655 1_554
O1 Zn1 O2 107.4(4) . 1_554
N5 C21 C22 121.9(12) . .
N5 C21 C20 117.1(12) . .
C22 C21 C20 121.0(8) . .
C21 C22 C23 118.8(7) . .
C21 C22 C17 121.6(8) . .
C23 C22 C17 119.6(7) . .
C21 C20 C25 118.9(7) . .
C21 C20 C10 121.4(8) . .
C25 C20 C10 119.7(7) . .
C4 C5 C4 116.9(8) . 4_565
C4 C5 C24 121.5(4) . .
C4 C5 C24 121.5(4) 4_565 .
N6 C23 C22 120.7(13) . .
N6 C23 C24 117.5(13) . .
C22 C23 C24 121.7(7) . .
C11 C10 C11 80.9(18) . 4_565
C11 C10 C9 116.1(9) . 4_565
C11 C10 C9 58.7(10) 4_565 4_565
C11 C10 C9 58.7(10) . .
C11 C10 C9 116.1(9) 4_565 .
C9 C10 C9 95.3(14) 4_565 .
C11 C10 C20 126.3(7) . .
C11 C10 C20 126.3(7) 4_565 .
C9 C10 C20 117.5(7) 4_565 .
C9 C10 C20 117.5(7) . .
C18 C17 C18 101.2(19) 4_565 .
C18 C17 C22 123.5(8) 4_565 .
C18 C17 C22 123.5(8) . .
C18 C17 C16 46.8(9) 4_565 4_565
C18 C17 C16 118.3(9) . 4_565
C22 C17 C16 117.4(7) . 4_565
C18 C17 C16 118.3(9) 4_565 .
C18 C17 C16 46.8(9) . .
C22 C17 C16 117.4(7) . .
C16 C17 C16 97.2(11) 4_565 .
C25 C24 C23 118.6(8) . .
C25 C24 C5 120.7(7) . .
C23 C24 C5 120.7(6) . .
N4 C25 C24 118.2(10) . .
N4 C25 C20 120.9(10) . .
C24 C25 C20 120.9(7) . .
C12 C7 C12 88.9(17) 4_565 .
C12 C7 C8 52.2(10) 4_565 4_565
C12 C7 C8 119.7(10) . 4_565
C12 C7 C8 119.7(10) 4_565 .
C12 C7 C8 52.2(10) . .
C8 C7 C8 104.6(16) 4_565 .
C12 C7 C6 122.4(8) 4_565 .
C12 C7 C6 122.4(8) . .
C8 C7 C6 117.6(7) 4_565 .
C8 C7 C6 117.6(7) . .
C19 C14 C19 90.4(18) 4_565 .
C19 C14 C15 47.5(10) 4_565 4_565
C19 C14 C15 118.9(10) . 4_565
C19 C14 C15 118.9(10) 4_565 .
C19 C14 C15 47.5(11) . .
C15 C14 C15 109.5(18) 4_565 .
C19 C14 C13 122.8(8) 4_565 .
C19 C14 C13 122.8(8) . .
C15 C14 C13 117.6(7) 4_565 .
C15 C14 C13 117.6(7) . .
C6 O3 Zn1 136.6(6) . 1_455
O3 C6 O3 123.6(9) 4_565 .
O3 C6 C7 118.2(5) 4_565 .
O3 C6 C7 118.2(5) . .
O2 C13 O2 123.4(9) . 4_565
O2 C13 C14 118.3(5) . .
O2 C13 C14 118.3(5) 4_565 .
C3 C2 C3 117.9(9) . 4_565
C3 C2 C1 121.0(4) . .
C3 C2 C1 121.0(4) 4_565 .
C4 C3 C2 120.9(7) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C5 C4 C3 121.6(6) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
O1 C1 O1 128.4(10) . 4_565
O1 C1 C2 115.8(5) . .
O1 C1 C2 115.8(5) 4_565 .
C21 N5 H5A 120.0 . .
C21 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C8 C9 C10 117.7(12) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
C15 C16 C17 120.8(12) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C10 C11 C12 126.2(13) . .
C10 C11 C11 49.6(9) . 4_565
C12 C11 C11 93.1(10) . 4_565
C17 C18 C19 117.4(13) . .
C17 C18 H18 121.3 . .
C19 C18 H18 121.3 . .
C7 C8 C9 118.9(13) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C16 C15 C14 114.7(13) . .
C16 C15 H15 122.6 . .
C14 C15 H15 122.6 . .
C14 C19 C18 127.4(13) . .
C14 C19 C19 44.8(9) . 4_565
C18 C19 C19 95.8(11) . 4_565
C7 C12 C11 119.6(14) . .
C7 C12 C12 45.6(9) . 4_565
C11 C12 C12 86.9(10) . 4_565
C23 N6 H6A 120.0 . .
C23 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C25 N4 H4A 125.5 . .
C25 N4 H4B 126.9 . .
H4A N4 H4B 88.8 . .
N1 C26 N1 145.9(15) . 4_575
N1 C26 N2 105.6(7) . .
N1 C26 N2 105.6(7) 4_575 .
N1 C26 N3 100.1(7) . .
N1 C26 N3 100.1(7) 4_575 .
N2 C26 N3 76.4(12) . .
C26 N1 C28 92.5(10) . .
C26 N1 C27 82.2(9) . .
C28 N1 C27 84.9(11) . .
C26 N1 Zn1 152.4(11) . .
C28 N1 Zn1 112.5(10) . .
C27 N1 Zn1 110.3(9) . .
C26 N2 O7 113.8(13) . 4_575
C26 N2 O7 113.8(13) . .
O7 N2 O7 132(2) 4_575 .
O8 N3 O8 146(3) . 4_575
O8 N3 C26 106.5(19) . .
O8 N3 C26 106.5(19) 4_575 .
C27 C27 N1 105.9(7) 4_575 .
C28 C28 N1 103.0(8) 4_575 .
C1 O1 Zn1 133.0(6) . .
C13 O2 Zn1 136.8(6) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.910(11) .
Zn1 O3 1.903(5) 1_655
Zn1 O1 1.898(6) .
Zn1 O2 1.901(5) 1_554
C21 N5 1.17(2) .
C21 C22 1.358(10) .
C21 C20 1.418(11) .
C22 C23 1.397(11) .
C22 C17 1.463(11) .
C20 C25 1.393(12) .
C20 C10 1.483(10) .
C5 C4 1.370(8) .
C5 C4 1.370(8) 4_565
C5 C24 1.478(11) .
C23 N6 1.36(3) .
C23 C24 1.397(10) .
C10 C11 1.265(15) .
C10 C11 1.265(15) 4_565
C10 C9 1.424(14) 4_565
C10 C9 1.424(14) .
C17 C18 1.349(16) 4_565
C17 C18 1.349(16) .
C17 C16 1.485(11) 4_565
C17 C16 1.485(12) .
C24 C25 1.378(10) .
C25 N4 1.38(2) .
C7 C12 1.279(15) 4_565
C7 C12 1.279(15) .
C7 C8 1.377(16) 4_565
C7 C8 1.377(16) .
C7 C6 1.500(12) .
C14 C19 1.272(14) 4_565
C14 C19 1.272(14) .
C14 C15 1.483(16) 4_565
C14 C15 1.483(16) .
C14 C13 1.502(13) .
O3 C6 1.227(7) .
O3 Zn1 1.903(5) 1_455
C6 O3 1.227(7) 4_565
C13 O2 1.225(7) .
C13 O2 1.225(7) 4_565
C2 C3 1.366(8) .
C2 C3 1.366(8) 4_565
C2 C1 1.523(13) .
C3 C4 1.382(10) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C1 O1 1.243(7) .
C1 O1 1.243(7) 4_565
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C9 C8 1.425(18) .
C9 H9 0.9300 .
C16 C15 1.402(19) .
C16 H16 0.9300 .
C11 C12 1.379(18) .
C11 C11 1.64(3) 4_565
C18 C19 1.39(2) .
C18 H18 0.9300 .
C8 H8 0.9300 .
C15 H15 0.9300 .
C19 C19 1.80(4) 4_565
C12 C12 1.79(4) 4_565
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N4 H4A 1.0566 .
N4 H4B 1.0675 .
C26 N1 1.177(13) .
C26 N1 1.177(13) 4_575
C26 N2 1.59(2) .
C26 N3 1.65(4) .
O7 N2 1.167(15) .
N1 C28 1.719(18) .
N1 C27 1.78(2) .
N2 O7 1.167(15) 4_575
O8 N3 1.170(16) .
N3 O8 1.170(16) 4_575
C27 C27 1.28(3) 4_575
C28 C28 1.48(4) 4_575
O2 Zn1 1.901(5) 1_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_1
_geom_torsion_site_symmetry_4
N5 C21 C22 C23 180.0 . .
C20 C21 C22 C23 0.0 . .
N5 C21 C22 C17 0.0 . .
C20 C21 C22 C17 180.0 . .
N5 C21 C20 C25 180.0 . .
C22 C21 C20 C25 0.0 . .
N5 C21 C20 C10 0.0 . .
C22 C21 C20 C10 180.0 . .
C21 C22 C23 N6 180.000(2) . .
C17 C22 C23 N6 0.000(2) . .
C21 C22 C23 C24 0.0 . .
C17 C22 C23 C24 180.0 . .
C21 C20 C10 C11 53.6(14) . .
C25 C20 C10 C11 -126.4(14) . .
C21 C20 C10 C11 -53.6(14) . 4_565
C25 C20 C10 C11 126.4(14) . 4_565
C21 C20 C10 C9 -123.5(11) . 4_565
C25 C20 C10 C9 56.5(11) . 4_565
C21 C20 C10 C9 123.5(11) . .
C25 C20 C10 C9 -56.5(11) . .
C21 C22 C17 C18 67.9(13) . 4_565
C23 C22 C17 C18 -112.1(13) . 4_565
C21 C22 C17 C18 -67.9(13) . .
C23 C22 C17 C18 112.1(13) . .
C21 C22 C17 C16 122.3(9) . 4_565
C23 C22 C17 C16 -57.7(9) . 4_565
C21 C22 C17 C16 -122.3(9) . .
C23 C22 C17 C16 57.7(9) . .
N6 C23 C24 C25 180.0 . .
C22 C23 C24 C25 0.0 . .
N6 C23 C24 C5 0.0 . .
C22 C23 C24 C5 180.0 . .
C4 C5 C24 C25 90.0(7) . .
C4 C5 C24 C25 -90.0(7) 4_565 .
C4 C5 C24 C23 -90.0(7) . .
C4 C5 C24 C23 90.0(7) 4_565 .
C23 C24 C25 N4 180.000(1) . .
C5 C24 C25 N4 0.000(1) . .
C23 C24 C25 C20 0.0 . .
C5 C24 C25 C20 180.0 . .
C21 C20 C25 N4 180.000(1) . .
C10 C20 C25 N4 0.000(1) . .
C21 C20 C25 C24 0.0 . .
C10 C20 C25 C24 180.0 . .
Zn1 O3 C6 O3 1(2) 1_455 4_565
Zn1 O3 C6 C7 -178.2(8) 1_455 .
C12 C7 C6 O3 -33.6(17) 4_565 4_565
C12 C7 C6 O3 -145.6(14) . 4_565
C8 C7 C6 O3 27.2(16) 4_565 4_565
C8 C7 C6 O3 153.6(13) . 4_565
C12 C7 C6 O3 145.6(14) 4_565 .
C12 C7 C6 O3 33.6(17) . .
C8 C7 C6 O3 -153.6(13) 4_565 .
C8 C7 C6 O3 -27.2(16) . .
C19 C14 C13 O2 -149.0(15) 4_565 .
C19 C14 C13 O2 -33.8(18) . .
C15 C14 C13 O2 155.8(12) 4_565 .
C15 C14 C13 O2 21.5(16) . .
C19 C14 C13 O2 33.7(18) 4_565 4_565
C19 C14 C13 O2 149.0(15) . 4_565
C15 C14 C13 O2 -21.5(16) 4_565 4_565
C15 C14 C13 O2 -155.8(12) . 4_565
C3 C2 C3 C4 -0.7(16) 4_565 .
C1 C2 C3 C4 -179.6(9) . .
C4 C5 C4 C3 1.2(15) 4_565 .
C24 C5 C4 C3 -178.8(8) . .
C2 C3 C4 C5 -0.2(14) . .
C3 C2 C1 O1 -0.1(13) . .
C3 C2 C1 O1 -178.9(8) 4_565 .
C3 C2 C1 O1 178.9(8) . 4_565
C3 C2 C1 O1 0.1(13) 4_565 4_565
C11 C10 C9 C8 -59.6(17) . .
C11 C10 C9 C8 0(3) 4_565 .
C9 C10 C9 C8 58(2) 4_565 .
C20 C10 C9 C8 -177.3(14) . .
C18 C17 C16 C15 -12(3) 4_565 .
C18 C17 C16 C15 66.1(19) . .
C22 C17 C16 C15 177.5(14) . .
C16 C17 C16 C15 -56(2) 4_565 .
C11 C10 C11 C12 -58(3) 4_565 .
C9 C10 C11 C12 -9(3) 4_565 .
C9 C10 C11 C12 71(2) . .
C20 C10 C11 C12 173.6(16) . .
C9 C10 C11 C11 48.4(10) 4_565 4_565
C9 C10 C11 C11 128.2(10) . 4_565
C20 C10 C11 C11 -128.8(16) . 4_565
C18 C17 C18 C19 36(3) 4_565 .
C22 C17 C18 C19 179.5(15) . .
C16 C17 C18 C19 -11(3) 4_565 .
C16 C17 C18 C19 -82.7(18) . .
C12 C7 C8 C9 14(3) 4_565 .
C12 C7 C8 C9 76.1(18) . .
C8 C7 C8 C9 -40(3) 4_565 .
C6 C7 C8 C9 -172.8(15) . .
C10 C9 C8 C7 -11(3) . .
C17 C16 C15 C14 13(2) . .
C19 C14 C15 C16 -13(3) 4_565 .
C19 C14 C15 C16 -73.5(15) . .
C15 C14 C15 C16 38(2) 4_565 .
C13 C14 C15 C16 176.0(13) . .
C19 C14 C19 C18 -54(3) 4_565 .
C15 C14 C19 C18 -14(3) 4_565 .
C15 C14 C19 C18 77(2) . .
C13 C14 C19 C18 175.6(19) . .
C15 C14 C19 C19 39.8(11) 4_565 4_565
C15 C14 C19 C19 130.5(14) . 4_565
C13 C14 C19 C19 -130.5(18) . 4_565
C17 C18 C19 C14 13(3) . .
C17 C18 C19 C19 -21.9(18) . 4_565
C12 C7 C12 C11 50(3) 4_565 .
C8 C7 C12 C11 6(3) 4_565 .
C8 C7 C12 C11 -80(2) . .
C6 C7 C12 C11 178.2(15) . .
C8 C7 C12 C12 -44.2(11) 4_565 4_565
C8 C7 C12 C12 -129.9(12) . 4_565
C6 C7 C12 C12 128.4(17) . 4_565
C10 C11 C12 C7 7(3) . .
C11 C11 C12 C7 -33.1(18) 4_565 .
C10 C11 C12 C12 40(2) . 4_565
C11 C11 C12 C12 -0.001(1) 4_565 4_565
N1 C26 N1 C28 -24(3) 4_575 .
N2 C26 N1 C28 179.7(10) . .
N3 C26 N1 C28 101.2(11) . .
N1 C26 N1 C27 60(2) 4_575 .
N2 C26 N1 C27 -95.8(11) . .
N3 C26 N1 C27 -174.3(11) . .
N1 C26 N1 Zn1 179.9(4) 4_575 .
N2 C26 N1 Zn1 24(2) . .
N3 C26 N1 Zn1 -55(2) . .
O3 Zn1 N1 C26 -103(2) 1_655 .
O1 Zn1 N1 C26 17(2) . .
O2 Zn1 N1 C26 134(2) 1_554 .
O3 Zn1 N1 C28 103.1(9) 1_655 .
O1 Zn1 N1 C28 -136.6(9) . .
O2 Zn1 N1 C28 -20.0(10) 1_554 .
O3 Zn1 N1 C27 10.2(11) 1_655 .
O1 Zn1 N1 C27 130.5(9) . .
O2 Zn1 N1 C27 -113.0(10) 1_554 .
N1 C26 N2 O7 169.9(19) . 4_575
N1 C26 N2 O7 4(2) 4_575 4_575
N3 C26 N2 O7 -93(2) . 4_575
N1 C26 N2 O7 -4(2) . .
N1 C26 N2 O7 -169.9(19) 4_575 .
N3 C26 N2 O7 93(2) . .
N1 C26 N3 O8 10(2) . .
N1 C26 N3 O8 162.4(17) 4_575 .
N2 C26 N3 O8 -93.8(17) . .
N1 C26 N3 O8 -162.4(17) . 4_575
N1 C26 N3 O8 -10(2) 4_575 4_575
N2 C26 N3 O8 93.8(17) . 4_575
C26 N1 C27 C27 -15.3(8) . 4_575
C28 N1 C27 C27 77.9(9) . 4_575
Zn1 N1 C27 C27 -169.9(5) . 4_575
C26 N1 C28 C28 7.1(8) . 4_575
C27 N1 C28 C28 -74.9(7) . 4_575
Zn1 N1 C28 C28 175.2(5) . 4_575
O1 C1 O1 Zn1 1.6(18) 4_565 .
C2 C1 O1 Zn1 -179.6(6) . .
N1 Zn1 O1 C1 176.0(9) . .
O3 Zn1 O1 C1 -64.4(9) 1_655 .
O2 Zn1 O1 C1 62.9(9) 1_554 .
O2 C13 O2 Zn1 -2(2) 4_565 1_556
C14 C13 O2 Zn1 -178.8(7) . 1_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 0.038 -0.031 0.493 832 177 ' '
