#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:04:52 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177749 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223924.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_7223924
loop_
_publ_author_name
'Zhang, Le'
'Feng, Xue Feng'
'Meng, Pan Pan'
'Gong, Le Le'
'Luo, Feng'
_publ_section_title
;
 Thermodynamically stable MOF showing a highly rare
 four-connectedhxg-d-4-Cccmnet with self-penetration, polyrotaxane, and
 polycatenane multi-features
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1693
_journal_paper_doi               10.1039/C5CE02413G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C62 H46 N14 O14 Zn2'
_chemical_formula_weight         1341.87
_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
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.705(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8851(18)
_cell_length_b                   17.4665(10)
_cell_length_c                   20.3272(14)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.31
_cell_volume                     8675.7(12)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1108
_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)+(0.1511P)²+57.4271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3102
_reflns_number_gt                5463
_reflns_number_total             7625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02413g2.cif
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223924--7223925.cif.
;
_cod_original_cell_volume        8675.6(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223924
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 0.3300(3) 0.9261(4) 0.5864(5) 0.062(2) Uani 1 1 d .
C2 C 0.3041(3) 1.0020(3) 0.5582(5) 0.091(3) Uani 1 1 d G
C3 C 0.2630(5) 1.0172(4) 0.4745(5) 0.33(2) Uani 1 1 d G
H3 H 0.2499 0.9782 0.4355 0.392 Uiso 1 1 calc R
C4 C 0.2415(5) 1.0906(5) 0.4493(5) 0.44(3) Uani 1 1 d G
H4 H 0.2141 1.1008 0.3934 0.529 Uiso 1 1 calc R
C5 C 0.2612(4) 1.1488(3) 0.5077(6) 0.148(6) Uani 1 1 d G
C6 C 0.3022(5) 1.1337(4) 0.5914(6) 0.148(7) Uani 1 1 d G
H6 H 0.3153 1.1726 0.6304 0.178 Uiso 1 1 calc R
C7 C 0.3237(4) 1.0602(4) 0.6166(4) 0.138(6) Uani 1 1 d G
H7 H 0.3512 1.0501 0.6725 0.166 Uiso 1 1 calc R
C8 C 0.3949(3) 0.7062(4) 0.7022(5) 0.060(2) Uani 1 1 d .
C9 C 0.4182(3) 0.6537(4) 0.7741(5) 0.0511(18) Uani 1 1 d .
C10 C 0.4720(2) 0.6288(4) 0.8229(4) 0.0488(17) Uani 1 1 d .
H10 H 0.4948 0.6450 0.8103 0.059 Uiso 1 1 calc R
C11 C 0.4923(3) 0.5812(4) 0.8888(5) 0.057(2) Uani 1 1 d .
H11 H 0.5283 0.5644 0.9198 0.069 Uiso 1 1 calc R
C12 C 0.4595(3) 0.5576(5) 0.9099(7) 0.094(4) Uani 1 1 d .
C13 C 0.4051(4) 0.5791(8) 0.8621(9) 0.161(8) Uani 1 1 d .
H13 H 0.3825 0.5629 0.8752 0.193 Uiso 1 1 calc R
C14 C 0.3851(4) 0.6262(7) 0.7934(9) 0.147(7) Uani 1 1 d .
H14 H 0.3483 0.6396 0.7594 0.176 Uiso 1 1 calc R
C15 C 0.5582(3) 1.0616(5) 0.6153(5) 0.069(2) Uani 1 1 d .
C16 C 0.4205(3) 0.9211(5) 0.5498(5) 0.085(3) Uani 1 1 d .
H16 H 0.3842 0.9363 0.5117 0.102 Uiso 1 1 calc R
C17 C 0.4592(3) 0.9675(5) 0.5599(6) 0.093(4) Uani 1 1 d .
H17 H 0.4494 1.0124 0.5292 0.111 Uiso 1 1 calc R
C18 C 0.5140(3) 0.9466(4) 0.6174(4) 0.0509(18) Uani 1 1 d .
C19 C 0.5254(2) 0.8761(3) 0.6590(3) 0.0341(13) Uani 1 1 d .
H19 H 0.5612 0.8587 0.6960 0.041 Uiso 1 1 calc R
C20 C 0.4832(2) 0.8338(3) 0.6442(3) 0.0325(12) Uani 1 1 d .
H20 H 0.4915 0.7879 0.6730 0.039 Uiso 1 1 calc R
C21 C 0.7538(3) 1.0227(5) 0.8046(7) 0.087(3) Uani 1 1 d .
C22 C 0.6148(4) 1.0906(5) 0.6510(6) 0.081(3) Uani 1 1 d .
C23 C 0.6204(4) 1.1633(7) 0.6296(9) 0.133(6) Uani 1 1 d .
H23 H 0.5901 1.1930 0.5908 0.160 Uiso 1 1 calc R
C24 C 0.6742(5) 1.1903(8) 0.6696(11) 0.157(7) Uani 1 1 d .
H24 H 0.6803 1.2399 0.6604 0.188 Uiso 1 1 calc R
C25 C 0.7179(4) 1.1414(7) 0.7229(9) 0.128(5) Uani 1 1 d .
H25 H 0.7534 1.1559 0.7448 0.153 Uiso 1 1 calc R
C26 C 0.7082(4) 1.0714(5) 0.7431(7) 0.083(3) Uani 1 1 d .
C27 C 0.8553(3) 0.8411(5) 0.9887(9) 0.118(5) Uani 1 1 d .
H27 H 0.8931 0.8450 1.0288 0.142 Uiso 1 1 calc R
C28 C 0.8292(3) 0.8993(5) 0.9308(8) 0.111(5) Uani 1 1 d .
H28 H 0.8490 0.9395 0.9312 0.133 Uiso 1 1 calc R
C29 C 0.7727(3) 0.8963(4) 0.8722(6) 0.071(3) Uani 1 1 d .
C30 C 0.7466(2) 0.8331(4) 0.8746(5) 0.0518(18) Uani 1 1 d .
H30 H 0.7088 0.8285 0.8359 0.062 Uiso 1 1 calc R
C31 C 0.7758(2) 0.7777(4) 0.9335(4) 0.0465(16) Uani 1 1 d .
H31 H 0.7571 0.7361 0.9338 0.056 Uiso 1 1 calc R
N1 N 0.43023(19) 0.8544(3) 0.5905(3) 0.0499(15) Uani 1 1 d .
N2 N 0.5586(2) 0.9878(3) 0.6371(4) 0.0544(15) Uani 1 1 d D
N3 N 0.7398(2) 0.9510(4) 0.8111(5) 0.071(2) Uani 1 1 d D
N4 N 0.8313(2) 0.7807(3) 0.9919(5) 0.067(2) Uani 1 1 d .
N5 N 0.6568(2) 1.0449(3) 0.7047(4) 0.0576(16) Uani 1 1 d .
N6 N 0.2387(8) 1.2253(5) 0.4799(14) 0.210(9) Uani 1 1 d .
N7 N 0.4752(3) 0.5063(5) 0.9776(6) 0.101(3) Uani 1 1 d .
O1 O 0.42607(18) 0.7260(3) 0.6846(3) 0.0629(15) Uani 1 1 d .
O2 O 0.3458(3) 0.7252(4) 0.6579(5) 0.101(3) Uani 1 1 d .
O3 O 0.3673(2) 0.9139(3) 0.6613(3) 0.0659(15) Uani 1 1 d .
O4 O 0.3134(2) 0.8782(3) 0.5312(4) 0.0712(17) Uani 1 1 d .
O5 O 0.5182(2) 1.1026(3) 0.5727(4) 0.089(2) Uani 1 1 d .
O6 O 0.8014(2) 1.0492(4) 0.8551(6) 0.117(3) Uani 1 1 d .
O7 O 0.6403(2) 0.8686(4) 0.6811(3) 0.0778(17) Uani 1 1 d D
Zn1 Zn 0.37006(3) 0.79669(4) 0.58608(5) 0.0603(4) Uani 1 1 d .
H3M H 0.6628 0.8416 0.6777 0.091 Uiso 1 1 d RD
H4M H 0.6164 0.8688 0.6276 0.091 Uiso 1 1 d RD
H1M H 0.7075 0.9355 0.7730 0.091 Uiso 1 1 d RD
H2M H 0.5832 0.9576 0.6460 0.091 Uiso 1 1 d RD
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'
O O 0.0106 0.0060 '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'
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
O4 C1 O3 123.9(7) . .
O4 C1 C2 115.6(7) . .
O3 C1 C2 120.5(8) . .
O4 C1 Zn1 48.4(4) . .
O3 C1 Zn1 76.6(5) . .
C2 C1 Zn1 159.4(6) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.4(6) . .
C7 C2 C1 118.5(6) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 N6 120.9(11) . .
C4 C5 N6 119.0(11) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O2 C8 O1 121.7(6) . .
O2 C8 C9 121.2(6) . .
O1 C8 C9 116.9(6) . .
O2 C8 Zn1 67.7(4) . .
O1 C8 Zn1 54.2(3) . .
C9 C8 Zn1 171.1(5) . .
C14 C9 C10 117.3(6) . .
C14 C9 C8 119.7(6) . .
C10 C9 C8 123.0(6) . .
C11 C10 C9 121.6(6) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 120.3(6) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.4(7) . .
C13 C12 N7 113.2(7) . .
C11 C12 N7 126.3(7) . .
C12 C13 C14 117.9(8) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
C9 C14 C13 122.4(8) . .
C9 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
O5 C15 N2 126.3(6) . .
O5 C15 C22 121.1(7) . .
N2 C15 C22 112.6(6) . .
C17 C16 N1 125.4(6) . .
C17 C16 H16 117.3 . .
N1 C16 H16 117.3 . .
C16 C17 C18 118.6(6) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N2 C18 C17 126.3(6) . .
N2 C18 C19 116.4(5) . .
C17 C18 C19 117.3(6) . .
C20 C19 C18 119.3(5) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
N1 C20 C19 123.8(5) . .
N1 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
O6 C21 N3 122.9(8) . .
O6 C21 C26 121.3(7) . .
N3 C21 C26 115.1(7) . .
N5 C22 C23 124.0(8) . .
N5 C22 C15 116.9(6) . .
C23 C22 C15 119.0(8) . .
C22 C23 C24 117.0(10) . .
C22 C23 H23 121.5 . .
C24 C23 H23 121.5 . .
C25 C24 C23 119.0(9) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C26 C25 C24 119.4(8) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
N5 C26 C25 121.6(9) . .
N5 C26 C21 118.2(7) . .
C25 C26 C21 120.1(8) . .
N4 C27 C28 125.4(7) . .
N4 C27 H27 117.3 . .
C28 C27 H27 117.3 . .
C27 C28 C29 118.5(7) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C30 C29 C28 116.9(8) . .
C30 C29 N3 117.0(6) . .
C28 C29 N3 126.1(7) . .
C31 C30 C29 120.5(6) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 N4 122.9(6) . .
C30 C31 H31 118.6 . .
N4 C31 H31 118.6 . .
C20 N1 C16 115.6(5) . .
C20 N1 Zn1 121.2(4) . .
C16 N1 Zn1 122.5(5) . .
C15 N2 C18 126.3(6) . .
C15 N2 H2M 119.2 . .
C18 N2 H2M 109.9 . .
C21 N3 C29 128.0(6) . .
C21 N3 H1M 118.1 . .
C29 N3 H1M 113.8 . .
C27 N4 C31 115.7(7) . .
C27 N4 Zn1 123.8(6) . 8_566
C31 N4 Zn1 119.8(5) . 8_566
C22 N5 C26 118.5(6) . .
N6 N6 C5 120(2) 7_576 .
N7 N7 C12 110.8(7) 5_667 .
C8 O1 Zn1 96.1(4) . .
C8 O2 Zn1 83.2(4) . .
C1 O4 Zn1 104.0(4) . .
H3M O7 H4M 90.8 . .
O4 Zn1 N4 98.0(2) . 8_465
O4 Zn1 N1 97.7(2) . .
N4 Zn1 N1 111.2(3) 8_465 .
O4 Zn1 O1 153.9(3) . .
N4 Zn1 O1 100.2(2) 8_465 .
N1 Zn1 O1 92.98(18) . .
O4 Zn1 O2 102.8(2) . .
N4 Zn1 O2 90.3(3) 8_465 .
N1 Zn1 O2 147.8(2) . .
O1 Zn1 O2 58.71(18) . .
O4 Zn1 C8 129.0(3) . .
N4 Zn1 C8 97.5(3) 8_465 .
N1 Zn1 C8 120.7(2) . .
O1 Zn1 C8 29.6(2) . .
O2 Zn1 C8 29.1(2) . .
O4 Zn1 C1 27.6(2) . .
N4 Zn1 C1 125.4(2) 8_465 .
N1 Zn1 C1 89.5(2) . .
O1 Zn1 C1 129.6(3) . .
O2 Zn1 C1 97.3(2) . .
C8 Zn1 C1 114.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.231(10) .
C1 O3 1.243(9) .
C1 C2 1.472(9) .
C1 Zn1 2.578(9) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 N6 1.450(10) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O2 1.245(9) .
C8 O1 1.263(8) .
C8 C9 1.487(9) .
C8 Zn1 2.538(7) .
C9 C14 1.384(10) .
C9 C10 1.385(9) .
C10 C11 1.362(9) .
C10 H10 0.9300 .
C11 C12 1.382(10) .
C11 H11 0.9300 .
C12 C13 1.382(11) .
C12 N7 1.453(9) .
C13 C14 1.398(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O5 1.219(9) .
C15 N2 1.359(9) .
C15 C22 1.511(10) .
C16 C17 1.349(10) .
C16 N1 1.352(8) .
C16 H16 0.9300 .
C17 C18 1.396(10) .
C17 H17 0.9300 .
C18 N2 1.379(8) .
C18 C19 1.411(8) .
C19 C20 1.363(8) .
C19 H19 0.9300 .
C20 N1 1.347(7) .
C20 H20 0.9300 .
C21 O6 1.258(11) .
C21 N3 1.357(10) .
C21 C26 1.455(12) .
C22 N5 1.334(10) .
C22 C23 1.388(12) .
C23 C24 1.410(15) .
C23 H23 0.9300 .
C24 C25 1.392(16) .
C24 H24 0.9300 .
C25 C26 1.380(12) .
C25 H25 0.9300 .
C26 N5 1.353(10) .
C27 N4 1.314(11) .
C27 C28 1.381(14) .
C27 H27 0.9300 .
C28 C29 1.387(11) .
C28 H28 0.9300 .
C29 C30 1.387(10) .
C29 N3 1.395(10) .
C30 C31 1.364(10) .
C30 H30 0.9300 .
C31 N4 1.364(8) .
C31 H31 0.9300 .
N1 Zn1 2.067(5) .
N2 H2M 0.8486 .
N3 H1M 0.8503 .
N4 Zn1 2.030(7) 8_566
N6 N6 1.10(3) 7_576
N7 N7 1.231(13) 5_667
O1 Zn1 2.072(5) .
O2 Zn1 2.365(6) .
O4 Zn1 1.986(5) .
O7 H3M 0.8774 .
O7 H4M 0.8624 .
Zn1 N4 2.030(7) 8_465
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
O4 C1 C2 C3 1.0(11) .
O3 C1 C2 C3 178.9(8) .
Zn1 C1 C2 C3 36.0(19) .
O4 C1 C2 C7 -175.4(7) .
O3 C1 C2 C7 2.6(12) .
Zn1 C1 C2 C7 -140.4(14) .
C7 C2 C3 C4 0.0 .
C1 C2 C3 C4 -176.3(8) .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C3 C4 C5 N6 179.2(13) .
C4 C5 C6 C7 0.0 .
N6 C5 C6 C7 -179.2(13) .
C5 C6 C7 C2 0.0 .
C3 C2 C7 C6 0.0 .
C1 C2 C7 C6 176.4(8) .
O2 C8 C9 C14 -1.0(15) .
O1 C8 C9 C14 -176.2(11) .
Zn1 C8 C9 C14 177(4) .
O2 C8 C9 C10 177.5(8) .
O1 C8 C9 C10 2.4(12) .
Zn1 C8 C9 C10 -4(4) .
C14 C9 C10 C11 -2.0(14) .
C8 C9 C10 C11 179.4(8) .
C9 C10 C11 C12 -1.4(13) .
C10 C11 C12 C13 3.0(18) .
C10 C11 C12 N7 179.1(10) .
C11 C12 C13 C14 -1(2) .
N7 C12 C13 C14 -177.7(14) .
C10 C9 C14 C13 4(2) .
C8 C9 C14 C13 -177.4(13) .
C12 C13 C14 C9 -2(3) .
N1 C16 C17 C18 -0.7(18) .
C16 C17 C18 N2 -178.3(9) .
C16 C17 C18 C19 2.6(15) .
N2 C18 C19 C20 177.9(6) .
C17 C18 C19 C20 -2.9(11) .
C18 C19 C20 N1 1.2(9) .
O5 C15 C22 N5 172.3(9) .
N2 C15 C22 N5 -6.9(13) .
O5 C15 C22 C23 -4.8(17) .
N2 C15 C22 C23 175.9(11) .
N5 C22 C23 C24 -2(2) .
C15 C22 C23 C24 175.1(13) .
C22 C23 C24 C25 4(3) .
C23 C24 C25 C26 -7(3) .
C24 C25 C26 N5 8(2) .
C24 C25 C26 C21 -174.3(14) .
O6 C21 C26 N5 -164.3(10) .
N3 C21 C26 N5 6.6(15) .
O6 C21 C26 C25 18.0(18) .
N3 C21 C26 C25 -171.1(11) .
N4 C27 C28 C29 2(2) .
C27 C28 C29 C30 -1.9(17) .
C27 C28 C29 N3 178.0(11) .
C28 C29 C30 C31 1.0(13) .
N3 C29 C30 C31 -178.8(7) .
C29 C30 C31 N4 -0.3(11) .
C19 C20 N1 C16 0.7(10) .
C19 C20 N1 Zn1 -169.7(5) .
C17 C16 N1 C20 -1.0(15) .
C17 C16 N1 Zn1 169.3(9) .
O5 C15 N2 C18 -2.3(15) .
C22 C15 N2 C18 176.9(8) .
C17 C18 N2 C15 12.0(14) .
C19 C18 N2 C15 -168.8(7) .
O6 C21 N3 C29 1.6(16) .
C26 C21 N3 C29 -169.1(9) .
C30 C29 N3 C21 167.7(9) .
C28 C29 N3 C21 -12.1(16) .
C28 C27 N4 C31 -1.6(18) .
C28 C27 N4 Zn1 -172.4(10) 8_566
C30 C31 N4 C27 0.6(12) .
C30 C31 N4 Zn1 171.8(5) 8_566
C23 C22 N5 C26 2.3(17) .
C15 C22 N5 C26 -174.7(9) .
C25 C26 N5 C22 -5.4(16) .
C21 C26 N5 C22 177.0(10) .
C6 C5 N6 N6 18(4) 7_576
C4 C5 N6 N6 -161(3) 7_576
C13 C12 N7 N7 -174.4(15) 5_667
C11 C12 N7 N7 9(2) 5_667
O2 C8 O1 Zn1 6.2(10) .
C9 C8 O1 Zn1 -178.7(6) .
O1 C8 O2 Zn1 -5.4(8) .
C9 C8 O2 Zn1 179.7(8) .
O3 C1 O4 Zn1 -13.6(10) .
C2 C1 O4 Zn1 164.3(6) .
C1 O4 Zn1 N4 173.3(5) 8_465
C1 O4 Zn1 N1 -73.9(5) .
C1 O4 Zn1 O1 39.4(7) .
C1 O4 Zn1 O2 81.2(5) .
C1 O4 Zn1 C8 66.8(6) .
C20 N1 Zn1 O4 159.5(5) .
C16 N1 Zn1 O4 -10.2(8) .
C20 N1 Zn1 N4 -98.8(5) 8_465
C16 N1 Zn1 N4 91.5(7) 8_465
C20 N1 Zn1 O1 3.3(6) .
C16 N1 Zn1 O1 -166.4(7) .
C20 N1 Zn1 O2 29.9(8) .
C16 N1 Zn1 O2 -139.8(7) .
C20 N1 Zn1 C8 14.4(6) .
C16 N1 Zn1 C8 -155.3(7) .
C20 N1 Zn1 C1 133.0(6) .
C16 N1 Zn1 C1 -36.7(7) .
C8 O1 Zn1 O4 46.3(7) .
C8 O1 Zn1 N4 -87.3(5) 8_465
C8 O1 Zn1 N1 160.6(5) .
C8 O1 Zn1 O2 -3.2(5) .
C8 O1 Zn1 C1 68.7(6) .
C8 O2 Zn1 O4 -156.7(6) .
C8 O2 Zn1 N4 105.1(6) 8_465
C8 O2 Zn1 N1 -28.3(8) .
C8 O2 Zn1 O1 3.3(5) .
C8 O2 Zn1 C1 -129.2(6) .
O2 C8 Zn1 O4 29.8(7) .
O1 C8 Zn1 O4 -155.8(5) .
C9 C8 Zn1 O4 -148(4) .
O2 C8 Zn1 N4 -76.9(6) 8_465
O1 C8 Zn1 N4 97.4(5) 8_465
C9 C8 Zn1 N4 105(4) 8_465
O2 C8 Zn1 N1 163.0(5) .
O1 C8 Zn1 N1 -22.7(6) .
C9 C8 Zn1 N1 -15(4) .
O2 C8 Zn1 O1 -174.3(9) .
C9 C8 Zn1 O1 7(4) .
O1 C8 Zn1 O2 174.3(9) .
C9 C8 Zn1 O2 -178(4) .
O2 C8 Zn1 C1 57.8(6) .
O1 C8 Zn1 C1 -127.9(5) .
C9 C8 Zn1 C1 -120(4) .
O3 C1 Zn1 O4 168.4(8) .
C2 C1 Zn1 O4 -43.9(15) .
O4 C1 Zn1 N4 -8.2(6) 8_465
O3 C1 Zn1 N4 160.3(4) 8_465
C2 C1 Zn1 N4 -52.0(17) 8_465
O4 C1 Zn1 N1 107.8(5) .
O3 C1 Zn1 N1 -83.8(4) .
C2 C1 Zn1 N1 63.9(16) .
O4 C1 Zn1 O1 -158.7(4) .
O3 C1 Zn1 O1 9.7(5) .
C2 C1 Zn1 O1 157.4(15) .
O4 C1 Zn1 O2 -103.7(5) .
O3 C1 Zn1 O2 64.7(5) .
C2 C1 Zn1 O2 -147.6(16) .
O4 C1 Zn1 C8 -128.3(5) .
O3 C1 Zn1 C8 40.2(5) .
C2 C1 Zn1 C8 -172.1(15) .
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 -0.003 0.250 0.247 1786 410 ' '
2 -0.006 -0.250 0.744 1786 410 ' '
3 0.231 0.119 0.865 7 2 ' '
4 0.769 0.119 0.635 7 2 ' '
5 0.269 0.381 0.135 7 2 ' '
6 0.731 0.381 0.365 7 2 ' '
7 0.269 0.619 0.635 7 2 ' '
8 0.731 0.619 0.865 7 2 ' '
9 0.231 0.881 0.365 7 2 ' '
10 0.769 0.881 0.135 7 2 ' '
