#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509518
loop_
_publ_author_name
'Chung, Haemi'
'Barron, Paul M.'
'Novotny, Richard W.'
'Son, Hyun-Tak'
'Hu, Chunhua'
'Choe, Wonyoung'
_publ_section_title
;
 Structural Variation in Porphyrin Pillared Homologous Series: Influence
 of Distinct Coordination Centers for Pillars on Framework Topology
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3327
_journal_paper_doi               10.1021/cg900220g
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C72 H38 N8 O13 Zn3'
_chemical_formula_sum            'C72 H38 N8 O13 Zn3'
_chemical_formula_weight         1419.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7134(2)
_cell_length_b                   16.7134(2)
_cell_length_c                   30.8966(6)
_cell_measurement_reflns_used    8906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.17
_cell_volume                     8630.6(2)
_computing_cell_refinement       'SAINT+ (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT+
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            140034
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.7962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.476
_exptl_crystal_size_min          0.208
_platon_squeeze_details
;
Disordered, independent solvent molecules were eliminated from the refinement 
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].

R factors before data are squeezed:
_refine_ls_R_factor_all           0.1135 
_refine_ls_R_factor_gt            0.1000 
_refine_ls_wR_factor_ref          0.3207 
_refine_ls_wR_factor_gt           0.2997 
;
_refine_diff_density_max         .568
_refine_diff_density_min         -.548
_refine_diff_density_rms         .065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0472
_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)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                4239
_reflns_number_total             4785
_reflns_threshold_expression     'I > 2 σ(I)'
_cod_data_source_file            cg900220gsup1.cif
_cod_data_source_block           c8ch3sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4509518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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 -0.2500 -0.2500 0.333733(6) 0.03718(4) Uani 1 8 d S
Zn2 Zn 0.2500 0.2500 0.300599(6) 0.03700(4) Uani 1 8 d S
Zn3 Zn 0.2500 0.2500 0.395593(6) 0.03793(4) Uani 1 8 d S
O1 O 0.16537(3) 0.16537(3) 0.31256(2) 0.0718(2) Uani 1 2 d S
O2 O 0.16516(2) 0.16516(2) 0.38418(2) 0.06613(19) Uani 1 2 d S
N1 N -0.12815(4) -0.2500 0.34499(2) 0.0441(2) Uani 1 2 d S
C1 C -0.07905(4) -0.18409(4) 0.34576(2) 0.04916(18) Uani 1 1 d .
C2 C 0.00340(4) -0.20959(4) 0.34765(3) 0.0675(2) Uani 1 1 d .
H2 H 0.0481 -0.1766 0.3487 0.081 Uiso 1 1 calc R
C3 C -0.10450(3) -0.10450(3) 0.34609(3) 0.0479(2) Uani 1 2 d S
C4 C -0.04068(3) -0.04068(3) 0.34679(3) 0.0523(3) Uani 1 2 d S
C7 C 0.07735(4) 0.07735(4) 0.34780(3) 0.0536(3) Uani 1 2 d S
C10 C 0.14123(4) 0.14123(4) 0.34826(3) 0.0502(2) Uani 1 2 d S
C5 C -0.02076(7) 0.00041(8) 0.31019(4) 0.0691(4) Uani 0.50 1 d P
H5 H -0.0476 -0.0109 0.2846 0.083 Uiso 0.50 1 calc PR
C6 C 0.03822(8) 0.05826(8) 0.31015(4) 0.0714(4) Uani 0.50 1 d P
H6 H 0.0515 0.0844 0.2845 0.086 Uiso 0.50 1 calc PR
C8 C 0.05764(7) 0.03647(7) 0.38499(4) 0.0597(3) Uani 0.50 1 d P
H8 H 0.0839 0.0485 0.4107 0.072 Uiso 0.50 1 calc PR
C9 C -0.00053(7) -0.02209(7) 0.38472(4) 0.0584(4) Uani 0.50 1 d P
H9 H -0.0129 -0.0492 0.4101 0.070 Uiso 0.50 1 calc PR
N2 N 0.2500 0.2500 -0.26334(5) 0.0610(5) Uani 1 8 d S
N3 N 0.2500 0.2500 0.23506(5) 0.0582(4) Uani 1 8 d S
N4 N 0.2500 0.2500 -0.12749(6) 0.1292(11) Uani 1 8 d S
N5 N 0.2500 0.2500 0.10028(7) 0.1431(12) Uani 1 8 d S
C13 C 0.2500 0.2500 -0.17601(8) 0.1222(13) Uani 1 8 d S
C16 C 0.2500 0.2500 -0.03746(8) 0.1224(13) Uani 1 8 d S
C17 C 0.2500 0.2500 0.00817(9) 0.1482(17) Uani 1 8 d S
C20 C 0.2500 0.2500 0.14532(9) 0.1300(14) Uani 1 8 d S
C11 C 0.27233(18) 0.30972(16) -0.23927(9) 0.0865(13) Uani 0.25 1 d P
H11 H 0.2863 0.3552 -0.2549 0.104 Uiso 0.25 1 calc PR
C12 C 0.2787(2) 0.3178(2) -0.19884(9) 0.116(2) Uani 0.25 1 d P
H12 H 0.2997 0.3631 -0.1855 0.139 Uiso 0.25 1 calc PR
C14 C 0.1850(3) 0.2783(4) -0.10888(11) 0.177(3) Uani 0.25 1 d P
C15 C 0.1878(2) 0.2762(2) -0.06049(9) 0.1139(19) Uani 0.25 1 d P
C18 C 0.18666(19) 0.2777(3) 0.03124(7) 0.126(3) Uani 0.25 1 d PD
C19 C 0.1854(2) 0.2747(4) 0.07815(9) 0.157(3) Uani 0.25 1 d PD
C21 C 0.2777(2) 0.1810(2) 0.16753(9) 0.109(2) Uani 0.25 1 d P
H21 H 0.2968 0.1353 0.1538 0.131 Uiso 0.25 1 calc PR
C22 C 0.27304(19) 0.18981(16) 0.21121(9) 0.0904(14) Uani 0.25 1 d P
H22 H 0.2891 0.1451 0.2268 0.109 Uiso 0.25 1 calc PR
C23 C 0.1118(4) 0.3044(4) -0.03663(12) 0.184(3) Uiso 0.25 1 d PD
H23 H 0.0667 0.3225 -0.0512 0.221 Uiso 0.25 1 calc PR
C24 C 0.1159(3) 0.3008(3) 0.00926(12) 0.184(3) Uiso 0.25 1 d PD
H24 H 0.0708 0.3140 0.0254 0.221 Uiso 0.25 1 calc PR
O3 O 0.1250(2) 0.30456(19) -0.12782(13) 0.1558(14) Uiso 0.25 1 d P
O4 O 0.1254(2) 0.3008(2) 0.09842(12) 0.1721(17) Uiso 0.25 1 d P
O5 O 0.2500 0.2500 0.45954(5) 0.0774(5) Uani 1 8 d S
H5O H 0.2500 0.2961 0.4731 0.093 Uiso 0.50 2 d SPR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .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 N1 88.375(7) . 3_455
N1 Zn1 N1 88.375(7) . 4_545
N1 Zn1 N1 160.61(4) 3_455 4_545
N1 Zn1 N1 160.61(4) . 2_445
N1 Zn1 N1 88.375(7) 3_455 2_445
N1 Zn1 N1 88.375(7) 4_545 2_445
N1 Zn1 N2 99.70(2) . 9
N1 Zn1 N2 99.69(2) 3_455 9
N1 Zn1 N2 99.69(2) 4_545 9
N1 Zn1 N2 99.69(2) 2_445 9
N3 Zn2 O1 100.46(2) . .
N3 Zn2 O1 100.46(2) . 2
O1 Zn2 O1 159.08(4) . 2
N3 Zn2 O1 100.46(2) . 4
O1 Zn2 O1 88.110(8) . 4
O1 Zn2 O1 88.110(8) 2 4
N3 Zn2 O1 100.46(2) . 3
O1 Zn2 O1 88.110(8) . 3
O1 Zn2 O1 88.110(8) 2 3
O1 Zn2 O1 159.08(4) 4 3
N3 Zn2 Zn3 180.0 . .
O1 Zn2 Zn3 79.54(2) . .
O1 Zn2 Zn3 79.54(2) 2 .
O1 Zn2 Zn3 79.54(2) 4 .
O1 Zn2 Zn3 79.54(2) 3 .
O5 Zn3 O2 99.98(2) . .
O5 Zn3 O2 99.97(2) . 2
O2 Zn3 O2 160.05(4) . 2
O5 Zn3 O2 99.97(2) . 4
O2 Zn3 O2 88.281(8) . 4
O2 Zn3 O2 88.281(8) 2 4
O5 Zn3 O2 99.97(2) . 3
O2 Zn3 O2 88.281(8) . 3
O2 Zn3 O2 88.281(8) 2 3
O2 Zn3 O2 160.05(4) 4 3
O5 Zn3 Zn2 180.0 . .
O2 Zn3 Zn2 80.02(2) . .
O2 Zn3 Zn2 80.03(2) 2 .
O2 Zn3 Zn2 80.03(2) 4 .
O2 Zn3 Zn2 80.03(2) 3 .
C10 O1 Zn2 127.81(6) . .
C10 O2 Zn3 126.99(6) . .
C1 N1 C1 106.60(7) 13 .
C1 N1 Zn1 126.28(3) 13 .
C1 N1 Zn1 126.28(3) . .
N1 C1 C3 125.59(6) . .
N1 C1 C2 109.52(5) . .
C3 C1 C2 124.86(6) . .
C2 C2 C1 107.17(4) 13 .
C2 C2 H2 126.4 13 .
C1 C2 H2 126.4 . .
C1 C3 C1 125.45(8) . 16
C1 C3 C4 117.27(4) . .
C1 C3 C4 117.27(4) 16 .
C5 C4 C9 118.03(9) 16 16
C5 C4 C9 113.73(9) . 16
C5 C4 C9 113.73(9) 16 .
C5 C4 C9 118.03(9) . .
C5 C4 C3 121.11(9) 16 .
C5 C4 C3 121.11(9) . .
C9 C4 C3 120.87(8) 16 .
C9 C4 C3 120.87(8) . .
C6 C7 C8 118.56(10) 16 16
C6 C7 C8 114.54(9) . 16
C6 C7 C8 114.54(9) 16 .
C6 C7 C8 118.56(10) . .
C6 C7 C10 120.62(9) 16 .
C6 C7 C10 120.62(9) . .
C8 C7 C10 120.82(9) 16 .
C8 C7 C10 120.82(9) . .
O1 C10 O2 125.64(8) . .
O1 C10 C7 116.81(8) . .
O2 C10 C7 117.55(8) . .
C4 C5 C6 121.84(11) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 120.15(11) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C7 C8 C9 121.04(11) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 120.36(10) . .
C8 C9 H9 119.8 . .
C4 C9 H9 119.8 . .
C11 N2 C11 110.2(3) 16 15_665
C11 N2 C11 110.2(3) 4 3
C11 N2 C11 110.2(3) 14_655 13_565
C11 N2 C11 110.2(3) . 2
C11 N2 Zn1 124.91(13) 16 9
C11 N2 Zn1 124.91(13) . 9
C11 N2 Zn1 124.91(13) 4 9
C11 N2 Zn1 124.91(13) 14_655 9
C11 N2 Zn1 124.91(13) 15_665 9
C11 N2 Zn1 124.91(13) 3 9
C11 N2 Zn1 124.91(13) 13_565 9
C11 N2 Zn1 124.91(13) 2 9
C22 N3 C22 111.2(3) 14_655 13_565
C22 N3 C22 111.2(3) 4 3
C22 N3 C22 111.2(3) 16 15_665
C22 N3 C22 111.2(3) . 2
C22 N3 Zn2 124.38(13) 4 .
C22 N3 Zn2 124.38(13) 14_655 .
C22 N3 Zn2 124.38(13) 16 .
C22 N3 Zn2 124.38(13) . .
C22 N3 Zn2 124.38(13) 13_565 .
C22 N3 Zn2 124.38(13) 3 .
C22 N3 Zn2 124.38(13) 15_665 .
C22 N3 Zn2 124.38(13) 2 .
C14 N4 C14 111.2(4) 16 4
C14 N4 C14 113.7(5) 2 15_665
C14 N4 C14 128.2(4) 16 15_665
C14 N4 C14 128.2(4) 14_655 13_565
C14 N4 C14 111.2(4) 2 13_565
C14 N4 C14 113.7(5) 4 13_565
C14 N4 C14 113.7(5) 14_655 3
C14 N4 C14 128.2(4) 4 3
C14 N4 C14 111.2(4) 15_665 3
C14 N4 C14 111.2(4) 14_655 .
C14 N4 C14 128.2(4) 2 .
C14 N4 C14 113.7(5) 16 .
C14 N4 C13 115.88(18) 14_655 .
C14 N4 C13 115.88(18) 2 .
C14 N4 C13 115.88(18) 16 .
C14 N4 C13 115.88(18) 4 .
C14 N4 C13 115.88(18) 15_665 .
C14 N4 C13 115.88(18) 13_565 .
C14 N4 C13 115.88(18) 3 .
C14 N4 C13 115.88(18) . .
C19 N5 C19 118.8(3) 3 4
C19 N5 C19 118.8(3) 15_665 16
C19 N5 C19 118.8(3) 13_565 14_655
C19 N5 C19 118.8(3) . 2
C19 N5 C20 120.59(15) 3 .
C19 N5 C20 120.59(15) 13_565 .
C19 N5 C20 120.59(15) . .
C19 N5 C20 120.59(15) 4 .
C19 N5 C20 120.59(15) 15_665 .
C19 N5 C20 120.59(15) 16 .
C19 N5 C20 120.59(15) 14_655 .
C19 N5 C20 120.59(15) 2 .
C12 C13 C12 120.4(3) 2 .
C12 C13 C12 120.4(3) 15_665 16
C12 C13 C12 120.4(3) 13_565 14_655
C12 C13 C12 120.4(3) 3 4
C12 C13 N4 119.82(15) 15_665 .
C12 C13 N4 119.82(15) 2 .
C12 C13 N4 119.82(15) 13_565 .
C12 C13 N4 119.82(15) 3 .
C12 C13 N4 119.82(15) . .
C12 C13 N4 119.82(15) 16 .
C12 C13 N4 119.82(15) 14_655 .
C12 C13 N4 119.82(15) 4 .
C15 C16 C15 115.5(3) 14_655 13_565
C15 C16 C15 115.5(3) 2 .
C15 C16 C15 115.5(3) 3 4
C15 C16 C15 115.5(3) 16 15_665
C15 C16 C17 122.26(15) 16 .
C15 C16 C17 122.26(15) 14_655 .
C15 C16 C17 122.26(15) 2 .
C15 C16 C17 122.26(15) 13_565 .
C15 C16 C17 122.26(15) 3 .
C15 C16 C17 122.26(15) . .
C15 C16 C17 122.26(15) 4 .
C15 C16 C17 122.26(15) 15_665 .
C18 C17 C18 116.7(3) 4 3
C18 C17 C18 116.7(3) 13_565 14_655
C18 C17 C18 116.7(3) . 2
C18 C17 C18 116.7(3) 15_665 16
C18 C17 C16 121.67(15) 4 .
C18 C17 C16 121.67(15) 15_665 .
C18 C17 C16 121.67(15) 3 .
C18 C17 C16 121.67(15) 13_565 .
C18 C17 C16 121.67(15) . .
C18 C17 C16 121.67(15) 14_655 .
C18 C17 C16 121.67(15) 2 .
C18 C17 C16 121.67(15) 16 .
N5 C20 C21 118.91(16) . 13_565
N5 C20 C21 118.91(16) . 3
N5 C20 C21 118.91(16) . 2
N5 C20 C21 118.91(16) . 15_665
N5 C20 C21 118.91(16) . 14_655
C21 C20 C21 122.2(3) 13_565 14_655
N5 C20 C21 118.91(16) . 4
C21 C20 C21 122.2(3) 3 4
N5 C20 C21 118.91(16) . .
C21 C20 C21 122.2(3) 2 .
N5 C20 C21 118.91(16) . 16
C21 C20 C21 122.2(3) 15_665 16
C12 C11 N2 132.3(3) . .
C12 C11 H11 113.8 . .
N2 C11 H11 113.8 . .
C11 C12 C13 112.2(3) . .
C11 C12 H12 123.9 . .
C13 C12 H12 123.9 . .
O3 C14 N4 126.0(3) . .
O3 C14 C15 120.3(4) . .
N4 C14 C15 113.7(3) . .
C16 C15 C14 124.4(3) . .
C16 C15 C23 119.1(3) . .
C14 C15 C23 116.4(3) . .
C17 C18 C24 119.5(2) . .
C17 C18 C19 121.6(3) . .
C24 C18 C19 118.4(3) . .
O4 C19 N5 119.5(3) . .
O4 C19 C18 119.8(4) . .
N5 C19 C18 120.5(3) . .
C22 C21 C20 111.9(3) . .
C22 C21 H21 124.0 . .
C20 C21 H21 124.0 . .
N3 C22 C21 131.4(3) . .
N3 C22 H22 114.3 . .
C21 C22 H22 114.3 . .
C24 C23 C15 115.1(5) . .
C24 C23 H23 122.4 . .
C15 C23 H23 122.4 . .
C18 C24 C23 122.0(4) . .
C18 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
Zn3 O5 H5O 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0661(7) .
Zn1 N1 2.0661(7) 3_455
Zn1 N1 2.0661(7) 4_545
Zn1 N1 2.0661(7) 2_445
Zn1 N2 2.1747(16) 9
Zn2 N3 2.0249(14) .
Zn2 O1 2.0342(6) .
Zn2 O1 2.0342(6) 2
Zn2 O1 2.0342(6) 4
Zn2 O1 2.0342(6) 3
Zn2 Zn3 2.9350(3) .
Zn3 O5 1.9757(14) .
Zn3 O2 2.0360(6) .
Zn3 O2 2.0361(6) 2
Zn3 O2 2.0361(6) 4
Zn3 O2 2.0361(6) 3
O1 C10 1.2419(11) .
O2 C10 1.2456(11) .
N1 C1 1.3737(7) 13
N1 C1 1.3738(7) .
C1 C3 1.3967(7) .
C1 C2 1.4436(9) .
C2 C2 1.3507(14) 13
C2 H2 0.9300 .
C3 C1 1.3968(7) 16
C3 C4 1.5084(12) .
C4 C5 1.3642(15) 16
C4 C5 1.3642(15) .
C4 C9 1.3858(15) 16
C4 C9 1.3858(15) .
C7 C6 1.3721(15) 16
C7 C6 1.3721(15) .
C7 C8 1.3770(15) 16
C7 C8 1.3770(15) .
C7 C10 1.5099(12) .
C5 C6 1.3809(17) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C9 1.3795(15) .
C8 H8 0.9300 .
C9 H9 0.9300 .
N2 C11 1.299(3) 16
N2 C11 1.299(3) .
N2 C11 1.299(3) 4
N2 C11 1.299(3) 14_655
N2 C11 1.299(3) 15_665
N2 C11 1.299(3) 3
N2 C11 1.299(3) 13_565
N2 C11 1.300(3) 2
N2 Zn1 2.1748(16) 9
N3 C22 1.305(3) 4
N3 C22 1.305(3) 14_655
N3 C22 1.305(3) 16
N3 C22 1.305(3) .
N3 C22 1.305(3) 13_565
N3 C22 1.305(3) 3
N3 C22 1.305(3) 15_665
N3 C22 1.305(3) 2
N4 C14 1.317(4) 14_655
N4 C14 1.317(4) 2
N4 C14 1.317(4) 16
N4 C14 1.317(4) 4
N4 C14 1.317(4) 15_665
N4 C14 1.317(4) 13_565
N4 C14 1.317(4) 3
N4 C14 1.317(4) .
N4 C13 1.499(3) .
N5 C19 1.343(4) 3
N5 C19 1.343(4) 13_565
N5 C19 1.343(4) .
N5 C19 1.343(4) 4
N5 C19 1.343(4) 15_665
N5 C19 1.343(4) 16
N5 C19 1.343(4) 14_655
N5 C19 1.343(4) 2
N5 C20 1.392(3) .
C13 C12 1.419(4) 15_665
C13 C12 1.419(4) 2
C13 C12 1.419(4) 13_565
C13 C12 1.419(4) 3
C13 C12 1.419(4) .
C13 C12 1.419(4) 16
C13 C12 1.419(4) 14_655
C13 C12 1.419(4) 4
C16 C15 1.333(3) 16
C16 C15 1.333(3) 14_655
C16 C15 1.333(3) 2
C16 C15 1.333(3) 13_565
C16 C15 1.333(3) 3
C16 C15 1.333(3) .
C16 C15 1.333(3) 4
C16 C15 1.333(3) 15_665
C16 C17 1.410(4) .
C17 C18 1.358(3) 4
C17 C18 1.358(3) 15_665
C17 C18 1.358(3) 3
C17 C18 1.358(3) 13_565
C17 C18 1.358(3) .
C17 C18 1.358(3) 14_655
C17 C18 1.358(3) 2
C17 C18 1.358(3) 16
C20 C21 1.420(4) 13_565
C20 C21 1.420(4) 3
C20 C21 1.420(4) 2
C20 C21 1.420(4) 15_665
C20 C21 1.420(4) 14_655
C20 C21 1.420(4) 4
C20 C21 1.420(4) .
C20 C21 1.420(4) 16
C11 C12 1.261(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C14 O3 1.241(5) .
C14 C15 1.496(4) .
C15 C23 1.542(7) .
C18 C24 1.417(5) .
C18 C19 1.451(3) .
C19 O4 1.259(5) .
C21 C22 1.360(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.421(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
O5 H5O 0.8772 .
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
1 -0.011 0.007 -0.005 5593.4 1369.1
