#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179935 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/30/7023089.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_7023089
loop_
_publ_author_name
'Hirai, Kenji'
'Chen, Kebi'
'Fukushima, Tomohiro'
'Horike, Satoshi'
'Kondo, Mio'
'Louvain, Nicolas'
'Kim, Chiwon'
'Sakata, Yoko'
'Meilikhov, Mikhail'
'Sakata, Osami'
'Kitagawa, Susumu'
'Furukawa, Shuhei'
_publ_section_title
;
 Programmed crystallization via epitaxial growth and ligand replacement
 towards hybridizing porous coordination polymer crystals.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15868
_journal_page_last               15872
_journal_paper_doi               10.1039/c3dt50679g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C64 H30 N10 O20 Zn2'
_chemical_formula_sum            'C64 H30 N10 O20 Zn2'
_chemical_formula_weight         1389.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.938(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.110(9)
_cell_length_b                   10.192(3)
_cell_length_c                   22.095(6)
_cell_measurement_reflns_used    8778
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.11
_cell_volume                     6989(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27667
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2992.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1057P)²+4.7254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                6499
_reflns_number_total             8009
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt50679g.txt
_cod_data_source_block           Zn_CID_NDI_140
_cod_original_cell_volume        6990(4)
_cod_database_code               7023089
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 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
Zn1 Zn 0.537846(10) 0.33208(3) 0.042284(15) 0.02225(14) Uani 1.0 8 d .
O1 O 0.57859(8) 0.2033(3) 0.10801(12) 0.0358(6) Uani 1.0 8 d .
O2 O 0.53563(8) 0.1216(3) 0.03402(11) 0.0377(6) Uani 1.0 8 d .
O3 O 0.50281(7) -0.3620(3) 0.03397(10) 0.0319(5) Uani 1.0 8 d .
O4 O 0.55576(7) -0.4890(2) 0.07486(10) 0.0275(5) Uani 1.0 8 d .
O5 O 0.64347(17) -0.2987(4) 0.2462(2) 0.112(2) Uani 1.0 8 d .
O6 O 0.64382(16) -0.0981(4) 0.26117(18) 0.1036(17) Uani 1.0 8 d .
O7 O 0.40941(8) 0.4230(3) 0.27733(11) 0.0439(7) Uani 1.0 8 d .
O8 O 0.35095(11) 0.1319(4) 0.13994(15) 0.0675(11) Uani 1.0 8 d .
O9 O 0.22626(9) 0.3585(4) 0.44636(14) 0.0562(9) Uani 1.0 8 d .
O10 O 0.18182(8) 0.0118(3) 0.32914(11) 0.0392(6) Uani 1.0 8 d .
N1 N 0.63261(13) -0.1916(4) 0.23127(17) 0.0569(11) Uani 1.0 8 d .
N2 N 0.48566(10) 0.3191(3) 0.10216(14) 0.0370(7) Uani 1.0 8 d .
N3 N 0.38087(9) 0.2715(3) 0.21040(13) 0.0327(7) Uani 1.0 8 d .
N4 N 0.20154(9) 0.1951(3) 0.38355(12) 0.0320(6) Uani 1.0 8 d .
N5 N 0.09186(8) 0.1679(3) 0.48433(12) 0.0244(6) Uani 1.0 8 d .
C1 C 0.56104(11) 0.1084(3) 0.08020(16) 0.0322(7) Uani 1.0 8 d .
C2 C 0.54945(10) -0.1369(3) 0.07556(14) 0.0277(7) Uani 1.0 8 d .
C3 C 0.56944(11) -0.0290(3) 0.10400(15) 0.0301(7) Uani 1.0 8 d .
C4 C 0.55784(9) -0.2628(3) 0.09713(14) 0.0235(6) Uani 1.0 8 d .
C5 C 0.58585(10) -0.2822(3) 0.14837(15) 0.0289(7) Uani 1.0 8 d .
C6 C 0.60396(12) -0.1727(4) 0.17665(16) 0.0356(8) Uani 1.0 8 d .
C7 C 0.59647(12) -0.0461(4) 0.15556(16) 0.0369(8) Uani 1.0 8 d .
C8 C 0.53687(9) -0.3803(3) 0.06553(13) 0.0216(6) Uani 1.0 8 d .
C9 C 0.45115(14) 0.3856(5) 0.0943(3) 0.0632(15) Uani 1.0 8 d .
C10 C 0.4869(3) 0.2421(10) 0.1497(4) 0.160(5) Uani 1.0 8 d .
C11 C 0.41599(14) 0.3752(6) 0.1291(3) 0.0697(17) Uani 1.0 8 d .
C12 C 0.4531(3) 0.2243(10) 0.1854(4) 0.163(5) Uani 1.0 8 d .
C13 C 0.34848(13) 0.1879(4) 0.18786(19) 0.0417(9) Uani 1.0 8 d .
C14 C 0.38035(10) 0.3480(4) 0.26365(16) 0.0316(7) Uani 1.0 8 d .
C15 C 0.31125(11) 0.1699(3) 0.22595(17) 0.0330(8) Uani 1.0 8 d .
C16 C 0.34269(10) 0.3293(3) 0.29986(15) 0.0287(7) Uani 1.0 8 d .
C17 C 0.27883(12) 0.0846(4) 0.20744(18) 0.0442(9) Uani 1.0 8 d .
C18 C 0.30958(9) 0.2403(3) 0.28028(15) 0.0276(7) Uani 1.0 8 d .
C19 C 0.33968(10) 0.4003(4) 0.35269(15) 0.0349(8) Uani 1.0 8 d .
C20 C 0.24483(11) 0.0620(4) 0.24415(16) 0.0396(9) Uani 1.0 8 d .
C21 C 0.27374(9) 0.2232(3) 0.31542(14) 0.0266(7) Uani 1.0 8 d .
C22 C 0.30301(10) 0.3879(4) 0.38601(15) 0.0356(8) Uani 1.0 8 d .
C23 C 0.24219(10) 0.1299(4) 0.29758(15) 0.0292(7) Uani 1.0 8 d .
C24 C 0.27093(10) 0.3009(4) 0.36826(14) 0.0293(7) Uani 1.0 8 d .
C25 C 0.20603(10) 0.1037(4) 0.33638(14) 0.0306(7) Uani 1.0 8 d .
C26 C 0.23207(11) 0.2908(4) 0.40323(15) 0.0356(8) Uani 1.0 8 d .
C27 C 0.16378(10) 0.1843(4) 0.41752(15) 0.0301(7) Uani 1.0 8 d .
C28 C 0.16039(10) 0.0865(4) 0.45898(15) 0.0352(8) Uani 1.0 8 d .
C29 C 0.13106(11) 0.2752(4) 0.40867(17) 0.0412(9) Uani 1.0 8 d .
C30 C 0.12354(10) 0.0820(4) 0.49151(14) 0.0297(7) Uani 1.0 8 d .
C31 C 0.09537(11) 0.2629(4) 0.44305(17) 0.0391(9) Uani 1.0 8 d .
C32 C 0.41708(11) 0.2896(4) 0.17408(16) 0.0339(8) Uani 1.0 8 d .
H2 H 0.5301 -0.1243 0.0415 0.0332 Uiso 1.0 8 calc R
H5 H 0.5922 -0.3669 0.1632 0.0346 Uiso 1.0 8 calc R
H7 H 0.6095 0.0263 0.1759 0.0443 Uiso 1.0 8 calc R
H9 H 0.4494 0.4467 0.0624 0.0758 Uiso 1.0 8 calc R
H10 H 0.5126 0.1962 0.1600 0.1918 Uiso 1.0 8 calc R
H11 H 0.3916 0.4285 0.1209 0.0836 Uiso 1.0 8 calc R
H12 H 0.4556 0.1651 0.2180 0.1954 Uiso 1.0 8 calc R
H17 H 0.2795 0.0413 0.1699 0.0530 Uiso 1.0 8 calc R
H19 H 0.3622 0.4570 0.3663 0.0419 Uiso 1.0 8 calc R
H20 H 0.2236 -0.0001 0.2323 0.0475 Uiso 1.0 8 calc R
H22 H 0.3004 0.4397 0.4208 0.0428 Uiso 1.0 8 calc R
H28 H 0.1824 0.0237 0.4655 0.0423 Uiso 1.0 8 calc R
H29 H 0.1328 0.3434 0.3803 0.0494 Uiso 1.0 8 calc R
H30 H 0.1211 0.0143 0.5200 0.0356 Uiso 1.0 8 calc R
H31 H 0.0728 0.3239 0.4370 0.0469 Uiso 1.0 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O2 59.54(9) yes . .
O1 Zn1 O3 153.01(9) yes . 3_655
O1 Zn1 O4 99.49(9) yes . 1_565
O1 Zn1 N2 89.04(11) yes . .
O1 Zn1 N5 87.53(10) yes . 8_554
O2 Zn1 O3 93.67(9) yes . 3_655
O2 Zn1 O4 159.02(9) yes . 1_565
O2 Zn1 N2 88.29(11) yes . .
O2 Zn1 N5 88.39(10) yes . 8_554
O3 Zn1 O4 107.22(9) yes 3_655 1_565
O3 Zn1 N2 93.71(11) yes 3_655 .
O3 Zn1 N5 88.53(10) yes 3_655 8_554
O4 Zn1 N2 92.13(11) yes 1_565 .
O4 Zn1 N5 90.24(10) yes 1_565 8_554
N2 Zn1 N5 176.11(11) yes . 8_554
Zn1 O1 C1 85.8(2) yes . .
Zn1 O2 C1 91.3(2) yes . .
Zn1 O3 C8 159.1(3) yes 3_655 .
Zn1 O4 C8 128.15(19) yes 1_545 .
O5 N1 O6 120.9(5) yes . .
O5 N1 C6 119.8(4) yes . .
O6 N1 C6 119.2(4) yes . .
Zn1 N2 C9 123.1(3) yes . .
Zn1 N2 C10 122.9(4) yes . .
C9 N2 C10 114.1(5) yes . .
C13 N3 C14 126.1(3) yes . .
C13 N3 C32 117.2(3) yes . .
C14 N3 C32 116.6(3) yes . .
C25 N4 C26 125.9(3) yes . .
C25 N4 C27 117.3(3) yes . .
C26 N4 C27 116.7(3) yes . .
Zn1 N5 C30 121.9(3) yes 8_455 .
Zn1 N5 C31 120.1(3) yes 8_455 .
C30 N5 C31 117.8(3) yes . .
O1 C1 O2 123.1(3) yes . .
O1 C1 C3 119.1(3) yes . .
O2 C1 C3 117.8(3) yes . .
C3 C2 C4 120.5(3) yes . .
C1 C3 C2 120.9(3) yes . .
C1 C3 C7 119.0(3) yes . .
C2 C3 C7 120.1(3) yes . .
C2 C4 C5 120.1(3) yes . .
C2 C4 C8 120.6(3) yes . .
C5 C4 C8 119.3(3) yes . .
C4 C5 C6 117.8(3) yes . .
N1 C6 C5 118.3(3) yes . .
N1 C6 C7 118.6(3) yes . .
C5 C6 C7 123.1(4) yes . .
C3 C7 C6 118.3(4) yes . .
O3 C8 O4 126.3(3) yes . .
O3 C8 C4 117.7(3) yes . .
O4 C8 C4 116.0(3) yes . .
N2 C9 C11 125.2(5) yes . .
N2 C10 C12 123.9(7) yes . .
C9 C11 C32 119.2(5) yes . .
C10 C12 C32 120.2(8) yes . .
O8 C13 N3 121.1(4) yes . .
O8 C13 C15 122.4(4) yes . .
N3 C13 C15 116.6(4) yes . .
O7 C14 N3 120.5(3) yes . .
O7 C14 C16 123.7(4) yes . .
N3 C14 C16 115.8(3) yes . .
C13 C15 C17 119.6(4) yes . .
C13 C15 C18 119.8(3) yes . .
C17 C15 C18 120.6(4) yes . .
C14 C16 C18 120.3(3) yes . .
C14 C16 C19 119.5(3) yes . .
C18 C16 C19 120.2(3) yes . .
C15 C17 C20 120.1(4) yes . .
C15 C18 C16 121.3(3) yes . .
C15 C18 C21 119.0(3) yes . .
C16 C18 C21 119.7(3) yes . .
C16 C19 C22 120.0(3) yes . .
C17 C20 C23 120.5(4) yes . .
C18 C21 C23 119.5(3) yes . .
C18 C21 C24 118.6(3) yes . .
C23 C21 C24 121.9(3) yes . .
C19 C22 C24 120.6(4) yes . .
C20 C23 C21 120.0(3) yes . .
C20 C23 C25 119.8(3) yes . .
C21 C23 C25 120.2(3) yes . .
C21 C24 C22 120.8(3) yes . .
C21 C24 C26 119.3(3) yes . .
C22 C24 C26 119.9(3) yes . .
O10 C25 N4 121.2(3) yes . .
O10 C25 C23 123.7(3) yes . .
N4 C25 C23 115.2(3) yes . .
O9 C26 N4 120.5(4) yes . .
O9 C26 C24 123.2(4) yes . .
N4 C26 C24 116.3(3) yes . .
N4 C27 C28 120.7(3) yes . .
N4 C27 C29 119.6(3) yes . .
C28 C27 C29 119.7(4) yes . .
C27 C28 C30 118.4(3) yes . .
C27 C29 C31 118.0(4) yes . .
N5 C30 C28 123.3(3) yes . .
N5 C31 C29 122.8(4) yes . .
N3 C32 C11 121.6(4) yes . .
N3 C32 C12 121.3(5) yes . .
C11 C32 C12 117.1(5) yes . .
C3 C2 H2 119.736 no . .
C4 C2 H2 119.745 no . .
C4 C5 H5 121.108 no . .
C6 C5 H5 121.090 no . .
C3 C7 H7 120.871 no . .
C6 C7 H7 120.857 no . .
N2 C9 H9 117.423 no . .
C11 C9 H9 117.392 no . .
N2 C10 H10 118.051 no . .
C12 C10 H10 118.050 no . .
C9 C11 H11 120.404 no . .
C32 C11 H11 120.392 no . .
C10 C12 H12 119.892 no . .
C32 C12 H12 119.875 no . .
C15 C17 H17 119.942 no . .
C20 C17 H17 119.917 no . .
C16 C19 H19 120.024 no . .
C22 C19 H19 119.991 no . .
C17 C20 H20 119.733 no . .
C23 C20 H20 119.734 no . .
C19 C22 H22 119.696 no . .
C24 C22 H22 119.691 no . .
C27 C28 H28 120.807 no . .
C30 C28 H28 120.838 no . .
C27 C29 H29 120.991 no . .
C31 C29 H29 120.996 no . .
N5 C30 H30 118.336 no . .
C28 C30 H30 118.335 no . .
N5 C31 H31 118.618 no . .
C29 C31 H31 118.607 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn1 O1 2.277(3) yes .
Zn1 O2 2.154(3) yes .
Zn1 O3 2.059(3) yes 3_655
Zn1 O4 2.025(3) yes 1_565
Zn1 N2 2.168(4) yes .
Zn1 N5 2.182(3) yes 8_554
O1 C1 1.251(4) yes .
O2 C1 1.254(5) yes .
O3 C8 1.242(4) yes .
O4 C8 1.264(4) yes .
O5 N1 1.183(6) yes .
O6 N1 1.198(6) yes .
O7 C14 1.207(5) yes .
O8 C13 1.210(6) yes .
O9 C26 1.200(5) yes .
O10 C25 1.206(5) yes .
N1 C6 1.463(5) yes .
N2 C9 1.271(6) yes .
N2 C10 1.310(10) yes .
N3 C13 1.386(5) yes .
N3 C14 1.413(5) yes .
N3 C32 1.439(5) yes .
N4 C25 1.412(5) yes .
N4 C26 1.409(5) yes .
N4 C27 1.441(5) yes .
N5 C30 1.320(4) yes .
N5 C31 1.340(5) yes .
C1 C3 1.513(5) yes .
C2 C3 1.391(5) yes .
C2 C4 1.388(5) yes .
C3 C7 1.380(5) yes .
C4 C5 1.394(5) yes .
C4 C8 1.511(4) yes .
C5 C6 1.380(5) yes .
C6 C7 1.386(5) yes .
C9 C11 1.384(7) yes .
C10 C12 1.371(11) yes .
C11 C32 1.320(7) yes .
C12 C32 1.312(9) yes .
C13 C15 1.489(6) yes .
C14 C16 1.476(5) yes .
C15 C17 1.373(5) yes .
C15 C18 1.403(5) yes .
C16 C18 1.418(5) yes .
C16 C19 1.382(5) yes .
C17 C20 1.396(6) yes .
C18 C21 1.413(5) yes .
C19 C22 1.405(5) yes .
C20 C23 1.376(5) yes .
C21 C23 1.404(5) yes .
C21 C24 1.418(5) yes .
C22 C24 1.372(5) yes .
C23 C25 1.485(5) yes .
C24 C26 1.482(5) yes .
C27 C28 1.362(5) yes .
C27 C29 1.381(5) yes .
C28 C30 1.395(5) yes .
C29 C31 1.393(6) yes .
C2 H2 0.940 no .
C5 H5 0.940 no .
C7 H7 0.940 no .
C9 H9 0.940 no .
C10 H10 0.940 no .
C11 H11 0.940 no .
C12 H12 0.940 no .
C17 H17 0.940 no .
C19 H19 0.940 no .
C20 H20 0.940 no .
C22 H22 0.940 no .
C28 H28 0.940 no .
C29 H29 0.940 no .
C30 H30 0.940 no .
C31 H31 0.940 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 O3 3.304(3) no 1_565
O1 O7 3.383(4) no 2_655
O1 C7 2.792(5) no .
O1 C10 3.081(8) no .
O1 C14 3.369(5) no 2_655
O1 C16 3.333(4) no 2_655
O1 C19 3.309(5) no 2_655
O2 O2 3.586(4) no 3_655
O2 C2 2.813(4) no .
O2 C2 3.466(4) no 3_655
O2 C10 3.296(9) no .
O2 C31 3.065(5) no 8_554
O3 O3 3.187(4) no 3_645
O3 C2 2.834(4) no .
O3 C5 3.582(4) no .
O3 C8 3.589(4) no 3_645
O3 C9 3.357(6) no 1_545
O3 C9 3.272(6) no 3_655
O3 C31 3.380(5) no 6_545
O4 O7 3.487(4) no 2_645
O4 C2 3.595(4) no .
O4 C5 2.784(4) no .
O4 C9 3.550(5) no 1_545
O4 C30 3.045(4) no 8_544
O5 O7 3.302(5) no 2_645
O5 O10 2.866(5) no 5_545
O5 N4 3.424(6) no 5_545
O5 C5 2.717(6) no .
O5 C7 3.518(6) no .
O5 C20 3.461(7) no 5_545
O5 C23 3.282(6) no 5_545
O5 C25 2.866(6) no 5_545
O6 O8 3.201(6) no 2_655
O6 C5 3.517(6) no .
O6 C7 2.725(6) no .
O6 C13 3.128(6) no 2_655
O6 C15 3.073(6) no 2_655
O6 C17 3.084(6) no 2_655
O6 C29 3.553(6) no 5_545
O7 C5 3.423(5) no 2_665
O7 C11 3.330(6) no .
O7 C12 3.233(10) no .
O7 C13 3.568(5) no .
O7 C19 2.833(5) no .
O7 C32 2.680(5) no .
O8 C11 3.220(7) no .
O8 C12 3.399(8) no .
O8 C14 3.580(5) no .
O8 C17 2.820(6) no .
O8 C32 2.678(5) no .
O9 O9 3.494(5) no 7_556
O9 C22 2.830(5) no .
O9 C25 3.583(5) no .
O9 C27 2.677(5) no .
O9 C28 3.470(5) no .
O9 C29 3.138(5) no .
O10 N3 3.215(4) no 6_545
O10 C11 3.526(6) no 6_545
O10 C13 3.447(5) no 6_545
O10 C14 3.192(4) no 6_545
O10 C16 3.445(4) no 6_545
O10 C20 2.852(5) no .
O10 C26 3.586(5) no .
O10 C27 2.714(5) no .
O10 C28 3.085(5) no .
N2 C1 3.241(5) no .
N2 C8 3.571(5) no 1_565
N2 C32 2.763(5) no .
N3 C18 2.806(5) no .
N4 C21 2.803(5) no .
N5 C1 3.299(5) no 8_455
N5 C9 3.573(6) no 6_545
N5 C27 2.769(5) no .
C1 C10 3.164(9) no .
C1 C31 3.534(6) no 8_554
C2 C6 2.735(5) no .
C3 C5 2.794(5) no .
C4 C7 2.789(5) no .
C8 C9 3.578(6) no 3_655
C9 C12 2.595(10) no .
C9 C30 3.521(6) no 6_555
C10 C11 2.605(10) no .
C11 C13 3.180(7) no .
C11 C14 3.254(7) no .
C11 C30 3.551(6) no 6_555
C12 C13 3.279(9) no .
C12 C14 3.199(9) no .
C13 C16 2.880(6) no .
C14 C15 2.892(5) no .
C15 C23 2.785(5) no .
C16 C24 2.796(5) no .
C17 C21 2.787(5) no .
C18 C20 2.789(5) no .
C18 C22 2.798(5) no .
C19 C21 2.813(5) no .
C19 C30 3.557(5) no 7_556
C22 C28 3.544(5) no 7_556
C22 C30 3.434(5) no 7_556
C23 C26 2.888(5) no .
C24 C25 2.901(5) no .
C25 C28 3.149(5) no .
C25 C29 3.400(5) no .
C26 C28 3.347(5) no .
C26 C29 3.157(5) no .
C28 C31 2.711(5) no .
C29 C30 2.710(6) no .
Zn1 H2 3.4414 no 3_655
Zn1 H9 3.0505 no .
Zn1 H9 3.2737 no 3_665
Zn1 H10 3.0940 no .
Zn1 H30 3.0963 no 8_554
Zn1 H31 3.0764 no 8_554
O1 H7 2.4956 no .
O1 H10 2.4201 no .
O1 H19 3.2032 no 2_655
O2 H2 2.5180 no .
O2 H2 2.5491 no 3_655
O2 H10 3.0176 no .
O2 H31 2.5649 no 8_554
O3 H2 2.5694 no .
O3 H9 2.6651 no 1_545
O3 H9 2.8151 no 3_655
O3 H31 3.1212 no 6_545
O4 H5 2.5171 no .
O4 H9 3.3668 no 1_545
O4 H9 3.0562 no 3_655
O4 H19 2.8386 no 2_645
O4 H30 2.4523 no 8_544
O5 H5 2.4479 no .
O5 H19 3.5151 no 2_645
O5 H20 3.2592 no 5_545
O5 H29 3.3348 no 5_545
O6 H7 2.4545 no .
O6 H17 3.0861 no 2_655
O6 H29 2.7430 no 5_545
O7 H5 2.5147 no 2_665
O7 H10 3.5616 no 2_655
O7 H11 3.4629 no .
O7 H12 3.3091 no .
O7 H19 2.5586 no .
O8 H11 3.3148 no .
O8 H12 3.5954 no .
O8 H17 2.5365 no .
O8 H29 3.0223 no 6_545
O9 H17 3.1693 no 6_555
O9 H22 2.5510 no .
O9 H28 3.5436 no 7_556
O9 H29 3.1661 no .
O10 H11 2.7396 no 6_545
O10 H20 2.5815 no .
O10 H28 3.0145 no .
N1 H5 2.6040 no .
N1 H7 2.6124 no .
N1 H29 3.3114 no 5_545
N2 H11 3.1843 no .
N2 H12 3.1973 no .
N3 H7 3.5424 no 2_655
N3 H11 2.5834 no .
N3 H12 2.5610 no .
N4 H28 2.6150 no .
N4 H29 2.6152 no .
N5 H9 2.7589 no 6_545
N5 H11 3.4334 no 6_545
N5 H28 3.2278 no .
N5 H29 3.2419 no .
C1 H2 2.6777 no .
C1 H7 2.6460 no .
C1 H10 2.5569 no .
C1 H31 3.2825 no 8_554
C2 H5 3.2652 no .
C2 H7 3.2547 no .
C3 H10 3.1972 no .
C5 H2 3.2577 no .
C5 H7 3.2755 no .
C5 H19 3.1410 no 2_645
C7 H2 3.2461 no .
C7 H5 3.2777 no .
C7 H10 3.5980 no .
C8 H2 2.6688 no .
C8 H5 2.6692 no .
C8 H9 3.2400 no 1_545
C8 H9 2.9655 no 3_655
C8 H30 3.1803 no 8_544
C9 H10 3.0177 no .
C9 H12 3.5340 no .
C9 H30 3.5184 no 6_555
C10 H9 3.0214 no .
C10 H11 3.5429 no .
C10 H12 3.4099 no 2_655
C11 H10 3.5429 no .
C11 H12 3.1037 no .
C12 H9 3.5345 no .
C12 H10 3.5212 no 2_655
C12 H11 3.1049 no .
C12 H12 3.4860 no 2_655
C13 H7 3.5988 no 2_655
C13 H11 3.2056 no .
C13 H12 3.3624 no .
C13 H17 2.6221 no .
C14 H5 3.4054 no 2_665
C14 H7 3.5470 no 2_655
C14 H11 3.3008 no .
C14 H12 3.2090 no .
C14 H19 2.6227 no .
C14 H20 3.5910 no 6_555
C15 H7 3.4927 no 2_655
C15 H20 3.2431 no .
C16 H7 3.4548 no 2_655
C16 H20 2.7518 no 6_555
C16 H22 3.2580 no .
C18 H7 3.4215 no 2_655
C18 H17 3.2587 no .
C18 H19 3.2770 no .
C18 H20 2.8459 no 6_555
C19 H5 3.2161 no 2_665
C19 H20 2.8137 no 6_555
C19 H30 3.1123 no 7_556
C21 H20 3.2557 no .
C21 H20 3.0136 no 6_555
C21 H22 3.2729 no .
C22 H17 3.1827 no 6_555
C22 H20 2.9188 no 6_555
C22 H28 3.4025 no 7_556
C22 H30 3.1941 no 7_556
C23 H17 3.2506 no .
C24 H17 3.0000 no 6_555
C24 H19 3.2562 no .
C24 H20 3.0216 no 6_555
C25 H20 2.6232 no .
C25 H28 3.1044 no .
C25 H29 3.5216 no .
C26 H17 3.0301 no 6_555
C26 H22 2.6195 no .
C26 H28 3.4630 no .
C26 H29 3.1408 no .
C27 H11 3.2071 no 6_545
C27 H30 3.2090 no .
C27 H31 3.2231 no .
C28 H11 2.8169 no 6_545
C28 H22 2.8584 no 7_556
C28 H29 3.2265 no .
C29 H28 3.2281 no .
C30 H9 2.8449 no 6_545
C30 H11 2.9459 no 6_545
C30 H19 3.1668 no 7_556
C30 H22 2.9614 no 7_556
C30 H31 3.1236 no .
C31 H9 3.5097 no 6_545
C31 H30 3.1253 no .
C32 H9 3.1627 no .
C32 H10 3.1573 no .
H2 H2 3.5799 no 3_655
H2 H31 3.3118 no 6_545
H5 H19 2.4067 no 2_645
H7 H10 3.4720 no .
H7 H12 3.5003 no 2_655
H9 H11 2.2921 no .
H9 H30 2.8375 no 6_555
H10 H12 2.2815 no .
H10 H12 2.8242 no 2_655
H11 H28 3.0462 no 6_555
H11 H30 3.2316 no 6_555
H12 H12 3.0133 no 2_655
H17 H20 2.3312 no .
H17 H22 3.2547 no 6_545
H19 H20 3.3542 no 6_555
H19 H22 2.3414 no .
H19 H30 2.5467 no 7_556
H20 H22 3.4673 no 6_545
H22 H28 2.5600 no 7_556
H22 H30 2.7289 no 7_556
H28 H30 2.3232 no .
H29 H31 2.3276 no .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O2 C1 2.51(11) no . . .
O2 Zn1 O1 C1 -2.52(11) no . . .
O1 Zn1 O3 C8 100.0(5) no . 3_655 3_655
O3 Zn1 O1 C1 -10.2(3) no 3_655 . .
O1 Zn1 O4 C8 -162.40(19) no . 1_565 1_565
O4 Zn1 O1 C1 178.07(13) no 1_565 . .
O1 Zn1 N2 C9 172.6(3) no . . .
O1 Zn1 N2 C10 -7.3(3) no . . .
N2 Zn1 O1 C1 86.07(15) no . . .
O1 Zn1 N5 C30 -86.63(18) no . 8_554 8_554
O1 Zn1 N5 C31 88.09(18) no . 8_554 8_554
N5 Zn1 O1 C1 -92.10(14) no 8_554 . .
O2 Zn1 O3 C8 93.4(5) no . 3_655 3_655
O3 Zn1 O2 C1 179.01(13) no 3_655 . .
O2 Zn1 O4 C8 -163.8(2) no . 1_565 1_565
O4 Zn1 O2 C1 4.1(4) no 1_565 . .
O2 Zn1 N2 C9 -127.8(3) no . . .
O2 Zn1 N2 C10 52.2(3) no . . .
N2 Zn1 O2 C1 -87.38(15) no . . .
O2 Zn1 N5 C30 -146.21(18) no . 8_554 8_554
O2 Zn1 N5 C31 28.51(18) no . 8_554 8_554
N5 Zn1 O2 C1 90.59(14) no 8_554 . .
O3 Zn1 O4 C8 21.5(2) no 3_655 1_565 1_565
O4 Zn1 O3 C8 -88.5(5) no 1_565 3_655 3_655
O3 Zn1 N2 C9 -34.3(3) no 3_655 . .
O3 Zn1 N2 C10 145.8(3) no 3_655 . .
N2 Zn1 O3 C8 4.9(5) no . 3_655 3_655
O3 Zn1 N5 C30 120.08(18) no 3_655 8_554 8_554
O3 Zn1 N5 C31 -65.20(18) no 3_655 8_554 8_554
N5 Zn1 O3 C8 -178.3(5) no 8_554 3_655 3_655
O4 Zn1 N2 C9 73.2(3) no 1_565 . .
O4 Zn1 N2 C10 -106.8(3) no 1_565 . .
N2 Zn1 O4 C8 -73.0(2) no . 1_565 1_565
O4 Zn1 N5 C30 12.86(18) no 1_565 8_554 8_554
O4 Zn1 N5 C31 -172.42(18) no 1_565 8_554 8_554
N5 Zn1 O4 C8 110.1(2) no 8_554 1_565 1_565
Zn1 O1 C1 O2 4.5(4) no . . .
Zn1 O1 C1 C3 -173.5(3) no . . .
Zn1 O2 C1 O1 -4.7(4) no . . .
Zn1 O2 C1 C3 173.3(3) no . . .
Zn1 O3 C8 O4 -82.5(7) no 3_655 . .
Zn1 O3 C8 C4 98.7(6) no 3_655 . .
Zn1 O4 C8 O3 0.2(5) no 1_545 . .
Zn1 O4 C8 C4 179.06(14) no 1_545 . .
O5 N1 C6 C5 8.4(6) no . . .
O5 N1 C6 C7 -171.3(5) no . . .
O6 N1 C6 C5 -169.7(4) no . . .
O6 N1 C6 C7 10.7(6) no . . .
Zn1 N2 C9 C11 176.0(3) no . . .
Zn1 N2 C10 C12 -174.6(5) no . . .
C9 N2 C10 C12 5.5(10) no . . .
C10 N2 C9 C11 -4.0(8) no . . .
C13 N3 C14 O7 -176.0(3) no . . .
C13 N3 C14 C16 4.0(5) no . . .
C14 N3 C13 O8 175.9(3) no . . .
C14 N3 C13 C15 -4.9(5) no . . .
C13 N3 C32 C11 83.7(4) no . . .
C13 N3 C32 C12 -98.3(4) no . . .
C32 N3 C13 O8 0.7(5) no . . .
C32 N3 C13 C15 179.9(3) no . . .
C14 N3 C32 C11 -91.9(4) no . . .
C14 N3 C32 C12 86.1(4) no . . .
C32 N3 C14 O7 -0.8(5) no . . .
C32 N3 C14 C16 179.2(3) no . . .
C25 N4 C26 O9 -175.3(3) no . . .
C25 N4 C26 C24 4.2(5) no . . .
C26 N4 C25 O10 167.5(3) no . . .
C26 N4 C25 C23 -12.4(5) no . . .
C25 N4 C27 C28 74.5(4) no . . .
C25 N4 C27 C29 -106.6(4) no . . .
C27 N4 C25 O10 -7.9(5) no . . .
C27 N4 C25 C23 172.1(3) no . . .
C26 N4 C27 C28 -101.4(4) no . . .
C26 N4 C27 C29 77.5(4) no . . .
C27 N4 C26 O9 0.2(5) no . . .
C27 N4 C26 C24 179.7(3) no . . .
Zn1 N5 C30 C28 -173.99(18) no 8_455 . .
Zn1 N5 C31 C29 173.9(2) no 8_455 . .
C30 N5 C31 C29 -1.0(5) no . . .
C31 N5 C30 C28 0.8(5) no . . .
O1 C1 C3 C2 177.9(3) no . . .
O1 C1 C3 C7 -0.4(5) no . . .
O2 C1 C3 C2 -0.2(5) no . . .
O2 C1 C3 C7 -178.5(3) no . . .
C3 C2 C4 C5 1.2(5) no . . .
C3 C2 C4 C8 -178.7(3) no . . .
C4 C2 C3 C1 179.0(3) no . . .
C4 C2 C3 C7 -2.7(5) no . . .
C1 C3 C7 C6 -179.8(3) no . . .
C2 C3 C7 C6 1.9(5) no . . .
C2 C4 C5 C6 1.0(5) no . . .
C2 C4 C8 O3 -23.0(5) no . . .
C2 C4 C8 O4 158.1(3) no . . .
C5 C4 C8 O3 157.1(3) no . . .
C5 C4 C8 O4 -21.9(4) no . . .
C8 C4 C5 C6 -179.1(3) no . . .
C4 C5 C6 N1 178.6(3) no . . .
C4 C5 C6 C7 -1.8(5) no . . .
N1 C6 C7 C3 180.0(3) no . . .
C5 C6 C7 C3 0.3(6) no . . .
N2 C9 C11 C32 -0.7(8) no . . .
N2 C10 C12 C32 -2.3(14) no . . .
C9 C11 C32 N3 -177.8(4) no . . .
C9 C11 C32 C12 4.1(7) no . . .
C10 C12 C32 N3 179.2(7) no . . .
C10 C12 C32 C11 -2.7(10) no . . .
O8 C13 C15 C17 1.7(6) no . . .
O8 C13 C15 C18 -178.2(4) no . . .
N3 C13 C15 C17 -177.5(3) no . . .
N3 C13 C15 C18 2.6(5) no . . .
O7 C14 C16 C18 179.2(3) no . . .
O7 C14 C16 C19 -0.1(5) no . . .
N3 C14 C16 C18 -0.8(5) no . . .
N3 C14 C16 C19 179.9(3) no . . .
C13 C15 C17 C20 176.9(3) no . . .
C13 C15 C18 C16 0.2(5) no . . .
C13 C15 C18 C21 179.2(3) no . . .
C17 C15 C18 C16 -179.7(3) no . . .
C17 C15 C18 C21 -0.7(5) no . . .
C18 C15 C17 C20 -3.3(5) no . . .
C14 C16 C18 C15 -1.2(5) no . . .
C14 C16 C18 C21 179.9(3) no . . .
C14 C16 C19 C22 177.0(3) no . . .
C18 C16 C19 C22 -2.3(5) no . . .
C19 C16 C18 C15 178.1(3) no . . .
C19 C16 C18 C21 -0.8(5) no . . .
C15 C17 C20 C23 3.5(6) no . . .
C15 C18 C21 C23 4.4(5) no . . .
C15 C18 C21 C24 -176.0(3) no . . .
C16 C18 C21 C23 -176.6(3) no . . .
C16 C18 C21 C24 3.0(5) no . . .
C16 C19 C22 C24 3.2(5) no . . .
C17 C20 C23 C21 0.3(5) no . . .
C17 C20 C23 C25 -179.4(3) no . . .
C18 C21 C23 C20 -4.2(5) no . . .
C18 C21 C23 C25 175.5(3) no . . .
C18 C21 C24 C22 -2.0(5) no . . .
C18 C21 C24 C26 175.7(3) no . . .
C23 C21 C24 C22 177.5(3) no . . .
C23 C21 C24 C26 -4.7(5) no . . .
C24 C21 C23 C20 176.2(3) no . . .
C24 C21 C23 C25 -4.1(5) no . . .
C19 C22 C24 C21 -1.0(5) no . . .
C19 C22 C24 C26 -178.8(3) no . . .
C20 C23 C25 O10 11.9(5) no . . .
C20 C23 C25 N4 -168.2(3) no . . .
C21 C23 C25 O10 -167.9(3) no . . .
C21 C23 C25 N4 12.1(5) no . . .
C21 C24 C26 O9 -175.7(3) no . . .
C21 C24 C26 N4 4.9(5) no . . .
C22 C24 C26 O9 2.1(6) no . . .
C22 C24 C26 N4 -177.3(3) no . . .
N4 C27 C28 C30 178.7(3) no . . .
N4 C27 C29 C31 -178.9(3) no . . .
C28 C27 C29 C31 -0.0(5) no . . .
C29 C27 C28 C30 -0.1(5) no . . .
C27 C28 C30 N5 -0.3(5) no . . .
C27 C29 C31 N5 0.7(6) no . . .
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 0.258 0.250 159 18 ' '
2 0.000 -0.258 0.750 160 18 ' '
3 0.250 -0.250 0.500 350 42 ' '
4 0.250 0.250 1.000 350 42 ' '
5 0.750 -0.250 0.000 349 42 ' '
6 0.750 0.250 0.500 349 42 ' '
7 0.500 0.243 0.750 159 18 ' '
8 0.500 0.756 0.250 159 18 ' '
