#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340779.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_4340779
loop_
_publ_author_name
'Chen, Yong-Qiang'
'Qu, Yang-Kun'
'Li, Guo-Rong'
'Zhuang, Zhan-Zhong'
'Chang, Ze'
'Hu, Tong-Liang'
'Xu, Jian'
'Bu, Xian-He'
_publ_section_title
;
 Zn(II)-Benzotriazolate Clusters Based Amide Functionalized Porous
 Coordination Polymers with High CO2 Adsorption Selectivity.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8842
_journal_page_last               8844
_journal_paper_doi               10.1021/ic500788z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C74 H62 N24 O15 Zn5'
_chemical_formula_weight         1854.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.335(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.31(3)
_cell_length_b                   15.081(10)
_cell_length_c                   29.103(18)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.41
_cell_volume                     21356(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7552
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
SQUEEZE routine in PLATON calculates 1501 electrons/cell, 
corresponding to
3 DMA and 5 H2O molecules per formula unit,
and was then used to remove their contributions 
towards the diffraction intensities in the final refinements. 
;
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         18794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1160P)²+14.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                13770
_reflns_number_total             18794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500788z_si_002.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/ACS/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/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340779--4340780.cif.
;
_cod_original_cell_volume        21356(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4340779
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
O4 O 0.46265(10) 0.2308(4) 0.0268(2) 0.133(2) Uani 1 1 d .
O3 O 0.45331(9) 0.1011(4) 0.05274(19) 0.1134(17) Uani 1 1 d .
C21 C 0.47049(13) 0.1545(6) 0.0413(3) 0.107(3) Uani 1 1 d .
C18 C 0.49959(12) 0.1287(4) 0.0460(3) 0.095(2) Uani 1 1 d .
C19 C 0.50715(12) 0.0442(5) 0.0551(3) 0.124(3) Uani 1 1 d .
C17 C 0.52002(14) 0.1877(4) 0.0409(3) 0.112(2) Uani 1 1 d .
C16 C 0.54727(12) 0.1630(4) 0.0463(3) 0.102(2) Uani 1 1 d .
C20 C 0.53414(13) 0.0165(4) 0.0590(3) 0.122(3) Uani 1 1 d .
C15 C 0.55421(10) 0.0770(3) 0.0551(2) 0.0760(15) Uani 1 1 d .
N20 N 0.58280(8) 0.0525(3) 0.06168(17) 0.0718(12) Uani 1 1 d .
C14 C 0.59251(10) -0.0278(3) 0.0566(2) 0.0721(14) Uani 1 1 d .
Zn1 Zn 0.849920(10) 0.72416(3) 0.057681(17) 0.04974(15) Uani 1 1 d .
Zn2 Zn 0.811011(11) 0.52536(3) 0.06251(2) 0.05836(16) Uani 1 1 d .
Zn3 Zn 0.817108(12) 0.85921(3) -0.03663(2) 0.06084(17) Uani 1 1 d .
Zn4 Zn 0.918623(11) 0.66718(4) 0.03634(2) 0.06929(19) Uani 1 1 d .
Zn5 Zn 0.644983(14) -0.66282(4) 0.32956(2) 0.07345(19) Uani 1 1 d .
O1 O 0.78299(7) 0.4375(2) 0.05828(14) 0.0783(10) Uani 1 1 d .
O2 O 0.80896(10) 0.3852(2) 0.12116(16) 0.0937(12) Uani 1 1 d .
O5 O 0.67446(14) -0.5889(3) 0.28639(19) 0.1273(19) Uani 1 1 d .
O6 O 0.63266(11) -0.5540(3) 0.29410(15) 0.1153(17) Uani 1 1 d .
O7 O 0.62842(13) -0.7458(5) 0.2659(2) 0.159(2) Uani 1 1 d .
H9A H 0.6117 -0.7720 0.2677 0.238 Uiso 1 1 d R
H9B H 0.6256 -0.7131 0.2389 0.238 Uiso 1 1 d R
O10 O 0.68269(8) 0.1219(4) 0.02101(15) 0.1158(18) Uani 1 1 d .
O11 O 0.57838(7) -0.0933(2) 0.04301(17) 0.0951(13) Uani 1 1 d .
O12 O 0.69094(11) -0.2495(4) 0.1258(2) 0.136(2) Uani 1 1 d .
O13 O 0.21690(11) 0.5281(3) 0.18057(14) 0.1080(15) Uani 1 1 d .
O14 O 0.11488(10) 0.7037(3) 0.0908(2) 0.1239(18) Uani 1 1 d .
N1 N 0.85111(7) 0.5158(2) 0.05997(13) 0.0532(9) Uani 1 1 d .
N2 N 0.86521(7) 0.5890(2) 0.05211(13) 0.0535(9) Uani 1 1 d .
N3 N 0.89109(8) 0.5695(2) 0.04772(14) 0.0609(10) Uani 1 1 d .
N4 N 0.81168(8) 0.6167(2) 0.11451(13) 0.0585(9) Uani 1 1 d .
N5 N 0.82972(8) 0.6837(2) 0.11719(13) 0.0546(9) Uani 1 1 d .
N6 N 0.82827(8) 0.7335(2) 0.15422(13) 0.0590(10) Uani 1 1 d .
N7 N 0.79884(7) 0.6149(2) 0.01087(13) 0.0534(9) Uani 1 1 d .
N8 N 0.81221(7) 0.6916(2) 0.01016(13) 0.0541(9) Uani 1 1 d .
N9 N 0.79874(7) 0.7459(2) -0.02271(13) 0.0547(9) Uani 1 1 d .
N10 N 0.83589(7) 0.8608(2) 0.06510(13) 0.0517(8) Uani 1 1 d .
N11 N 0.82584(7) 0.9133(2) 0.02859(13) 0.0548(9) Uani 1 1 d .
N12 N 0.84082(7) 0.9070(2) 0.10470(13) 0.0544(9) Uani 1 1 d .
N13 N 0.86891(8) 0.7666(2) -0.00298(14) 0.0583(9) Uani 1 1 d .
N14 N 0.85699(8) 0.8227(2) -0.03617(14) 0.0589(9) Uani 1 1 d .
N15 N 0.89558(8) 0.7519(2) -0.00716(15) 0.0654(11) Uani 1 1 d .
N16 N 0.88879(7) 0.7556(2) 0.10467(14) 0.0586(9) Uani 1 1 d .
N17 N 0.88933(8) 0.7988(3) 0.14493(15) 0.0684(11) Uani 1 1 d .
N18 N 0.91408(8) 0.7364(3) 0.09671(17) 0.0765(12) Uani 1 1 d .
N19 N 0.71025(7) 0.1018(2) 0.09063(14) 0.0597(10) Uani 1 1 d .
H19 H 0.7129 0.0680 0.1148 0.072 Uiso 1 1 calc R
H20 H 0.5944 0.0941 0.0698 0.072 Uiso 1 1 d R
N21 N 0.65605(9) -0.2304(3) 0.16764(14) 0.0678(11) Uani 1 1 d .
H21 H 0.6435 -0.1932 0.1721 0.081 Uiso 1 1 calc R
N22 N 0.2068(2) 0.4287(4) 0.2316(2) 0.157(4) Uani 1 1 d .
N23 N 0.15461(16) 0.7622(5) 0.1204(3) 0.132(2) Uani 1 1 d .
C1 C 0.76759(10) 0.3083(3) 0.09180(19) 0.0637(12) Uani 1 1 d .
C2 C 0.74716(12) 0.2986(4) 0.0550(3) 0.108(3) Uani 1 1 d .
H2 H 0.7461 0.3382 0.0303 0.130 Uiso 1 1 calc R
C3 C 0.72744(12) 0.2302(5) 0.0529(3) 0.127(3) Uani 1 1 d .
H3 H 0.7133 0.2254 0.0276 0.152 Uiso 1 1 calc R
C4 C 0.72960(9) 0.1707(3) 0.08943(18) 0.0613(12) Uani 1 1 d .
C5 C 0.75072(11) 0.1798(3) 0.12644(17) 0.0619(12) Uani 1 1 d .
H5 H 0.7522 0.1400 0.1511 0.074 Uiso 1 1 calc R
C6 C 0.76976(11) 0.2476(3) 0.12726(18) 0.0695(13) Uani 1 1 d .
H6 H 0.7841 0.2520 0.1521 0.083 Uiso 1 1 calc R
C7 C 0.68814(10) 0.0829(4) 0.05826(19) 0.0700(14) Uani 1 1 d .
C8 C 0.66984(9) 0.0115(3) 0.07145(16) 0.0550(11) Uani 1 1 d .
C9 C 0.64195(9) 0.0245(3) 0.05812(17) 0.0612(12) Uani 1 1 d .
H9C H 0.6356 0.0753 0.0416 0.073 Uiso 1 1 calc R
C11 C 0.63270(10) -0.1124(3) 0.09404(17) 0.0656(13) Uani 1 1 d .
H11A H 0.6202 -0.1533 0.1022 0.079 Uiso 1 1 calc R
C12 C 0.66099(10) -0.1275(3) 0.10714(18) 0.0628(12) Uani 1 1 d .
C13 C 0.67960(9) -0.0646(3) 0.09537(16) 0.0594(11) Uani 1 1 d .
H13 H 0.6984 -0.0739 0.1036 0.071 Uiso 1 1 calc R
H16 H 0.5609 0.2049 0.0454 0.071 Uiso 1 1 d R
H17 H 0.5156 0.2462 0.0342 0.071 Uiso 1 1 d R
H19A H 0.4937 0.0014 0.0592 0.071 Uiso 1 1 d R
H20A H 0.5390 -0.0440 0.0648 0.071 Uiso 1 1 d R
C22 C 0.67123(11) -0.2073(3) 0.1350(2) 0.0726(14) Uani 1 1 d .
C23 C 0.65794(11) -0.3069(3) 0.19518(18) 0.0697(13) Uani 1 1 d .
C24 C 0.63615(13) -0.3207(4) 0.2198(2) 0.0904(18) Uani 1 1 d .
H24 H 0.6222 -0.2787 0.2183 0.109 Uiso 1 1 calc R
C25 C 0.63535(14) -0.3951(5) 0.2457(2) 0.096(2) Uani 1 1 d .
H25 H 0.6208 -0.4041 0.2619 0.115 Uiso 1 1 calc R
C26 C 0.65604(15) -0.4578(4) 0.2482(2) 0.0895(18) Uani 1 1 d .
C27 C 0.67778(15) -0.4417(4) 0.2247(2) 0.0941(19) Uani 1 1 d .
H27 H 0.6919 -0.4830 0.2266 0.113 Uiso 1 1 calc R
C28 C 0.67897(13) -0.3667(3) 0.19858(19) 0.0766(15) Uani 1 1 d .
H28 H 0.6939 -0.3565 0.1834 0.092 Uiso 1 1 calc R
C29 C 0.65547(19) -0.5412(5) 0.2768(2) 0.097(2) Uani 1 1 d .
C30 C 0.78822(11) 0.3801(3) 0.0912(2) 0.0681(14) Uani 1 1 d .
C31 C 0.77549(8) 0.6186(3) -0.02210(15) 0.0515(10) Uani 1 1 d .
C32 C 0.75524(9) 0.5545(3) -0.03660(18) 0.0640(12) Uani 1 1 d .
H32 H 0.7552 0.4994 -0.0223 0.077 Uiso 1 1 calc R
C33 C 0.73560(10) 0.5785(4) -0.07310(19) 0.0738(15) Uani 1 1 d .
H33 H 0.7220 0.5376 -0.0843 0.089 Uiso 1 1 calc R
C34 C 0.73501(10) 0.6626(4) -0.0946(2) 0.0799(16) Uani 1 1 d .
H34 H 0.7209 0.6758 -0.1190 0.096 Uiso 1 1 calc R
C35 C 0.75474(10) 0.7252(3) -0.08047(19) 0.0684(13) Uani 1 1 d .
H35 H 0.7543 0.7807 -0.0945 0.082 Uiso 1 1 calc R
C36 C 0.77582(9) 0.7018(3) -0.04362(16) 0.0559(11) Uani 1 1 d .
C39 C 0.87677(12) 0.8460(3) -0.06260(17) 0.0662(13) Uani 1 1 d .
C40 C 0.87528(13) 0.9023(3) -0.10143(19) 0.0812(17) Uani 1 1 d .
H40 H 0.8592 0.9313 -0.1141 0.097 Uiso 1 1 calc R
C41 C 0.89933(18) 0.9115(5) -0.1194(3) 0.107(2) Uani 1 1 d .
H41 H 0.8996 0.9499 -0.1443 0.128 Uiso 1 1 calc R
C42 C 0.92360(18) 0.8646(5) -0.1013(3) 0.116(3) Uani 1 1 d .
H42 H 0.9389 0.8721 -0.1157 0.139 Uiso 1 1 calc R
C43 C 0.92579(14) 0.8081(4) -0.0632(3) 0.097(2) Uani 1 1 d .
H43 H 0.9418 0.7778 -0.0512 0.117 Uiso 1 1 calc R
C44 C 0.90068(12) 0.8012(3) -0.04414(19) 0.0706(14) Uani 1 1 d .
C45 C 0.82467(9) 0.9970(3) 0.04565(17) 0.0541(11) Uani 1 1 d .
C46 C 0.81542(10) 1.0766(3) 0.0228(2) 0.0660(13) Uani 1 1 d .
H46 H 0.8084 1.0784 -0.0089 0.079 Uiso 1 1 calc R
C47 C 0.81749(12) 1.1519(3) 0.0504(2) 0.0792(16) Uani 1 1 d .
H47 H 0.8120 1.2062 0.0368 0.095 Uiso 1 1 calc R
C48 C 0.82762(13) 1.1487(3) 0.0984(2) 0.0801(16) Uani 1 1 d .
H48 H 0.8285 1.2010 0.1155 0.096 Uiso 1 1 calc R
C49 C 0.83613(11) 1.0718(3) 0.12078(19) 0.0706(13) Uani 1 1 d .
H49 H 0.8428 1.0706 0.1526 0.085 Uiso 1 1 calc R
C50 C 0.83434(9) 0.9941(3) 0.09355(18) 0.0581(11) Uani 1 1 d .
C51 C 0.93211(12) 0.7714(5) 0.1322(3) 0.107(2) Uani 1 1 d .
C52 C 0.96122(15) 0.7744(8) 0.1411(4) 0.187(6) Uani 1 1 d .
H52 H 0.9719 0.7465 0.1218 0.224 Uiso 1 1 calc R
C53 C 0.97254(19) 0.8212(11) 0.1800(5) 0.258(9) Uani 1 1 d .
H53 H 0.9915 0.8278 0.1860 0.310 Uiso 1 1 calc R
C54 C 0.95714(19) 0.8598(9) 0.2112(4) 0.202(6) Uani 1 1 d .
H54 H 0.9662 0.8884 0.2376 0.242 Uiso 1 1 calc R
C55 C 0.92901(17) 0.8560(7) 0.2037(3) 0.148(4) Uani 1 1 d .
H55 H 0.9186 0.8816 0.2241 0.178 Uiso 1 1 calc R
C56 C 0.91647(13) 0.8106(5) 0.1623(2) 0.098(2) Uani 1 1 d .
C57 C 0.79808(10) 0.6239(3) 0.15151(17) 0.0638(13) Uani 1 1 d .
C58 C 0.80822(10) 0.6977(3) 0.17686(17) 0.0639(13) Uani 1 1 d .
C59 C 0.79803(13) 0.7239(4) 0.2172(2) 0.0840(17) Uani 1 1 d .
H59 H 0.8053 0.7720 0.2351 0.101 Uiso 1 1 calc R
C60 C 0.77647(15) 0.6741(5) 0.2288(2) 0.099(2) Uani 1 1 d .
H60 H 0.7690 0.6890 0.2551 0.119 Uiso 1 1 calc R
C61 C 0.76556(13) 0.6008(4) 0.2012(2) 0.0893(19) Uani 1 1 d .
H61 H 0.7508 0.5699 0.2097 0.107 Uiso 1 1 calc R
C62 C 0.77574(11) 0.5745(4) 0.1634(2) 0.0756(15) Uani 1 1 d .
H62 H 0.7685 0.5260 0.1457 0.091 Uiso 1 1 calc R
C63 C 0.89444(10) 0.4801(3) 0.05282(17) 0.0589(11) Uani 1 1 d .
C64 C 0.91719(11) 0.4238(4) 0.0514(2) 0.0800(15) Uani 1 1 d .
H64 H 0.9342 0.4457 0.0469 0.096 Uiso 1 1 calc R
C65 C 0.91268(14) 0.3345(4) 0.0570(2) 0.0894(18) Uani 1 1 d .
H65 H 0.9272 0.2953 0.0563 0.107 Uiso 1 1 calc R
C66 C 0.88713(14) 0.3001(3) 0.0636(2) 0.0859(17) Uani 1 1 d .
H66 H 0.8853 0.2392 0.0671 0.103 Uiso 1 1 calc R
C67 C 0.86479(12) 0.3534(3) 0.06523(19) 0.0731(14) Uani 1 1 d .
H67 H 0.8479 0.3305 0.0695 0.088 Uiso 1 1 calc R
C68 C 0.86905(10) 0.4458(3) 0.05989(17) 0.0592(11) Uani 1 1 d .
C69 C 0.1798(2) 0.4903(7) 0.2306(4) 0.176(5) Uani 1 1 d .
H69A H 0.1649 0.4549 0.2377 0.264 Uiso 1 1 calc R
H69B H 0.1749 0.5160 0.2002 0.264 Uiso 1 1 calc R
H69C H 0.1837 0.5367 0.2533 0.264 Uiso 1 1 calc R
C70 C 0.2102(4) 0.3600(7) 0.2621(4) 0.232(8) Uani 1 1 d .
H70A H 0.2294 0.3492 0.2718 0.349 Uiso 1 1 calc R
H70B H 0.2016 0.3079 0.2473 0.349 Uiso 1 1 calc R
H70C H 0.2018 0.3743 0.2888 0.349 Uiso 1 1 calc R
C71 C 0.2510(2) 0.4143(8) 0.2089(5) 0.218(7) Uani 1 1 d .
H71A H 0.2490 0.3658 0.1873 0.328 Uiso 1 1 calc R
H71B H 0.2565 0.3921 0.2399 0.328 Uiso 1 1 calc R
H71C H 0.2646 0.4547 0.2013 0.328 Uiso 1 1 calc R
C72 C 0.2229(3) 0.4637(5) 0.2061(3) 0.150(4) Uani 1 1 d .
C80 C 0.1333(2) 0.7610(6) 0.0908(4) 0.145(3) Uani 1 1 d .
C81 C 0.1366(4) 0.8255(8) 0.0537(5) 0.259(9) Uani 1 1 d .
H81A H 0.1311 0.8834 0.0623 0.388 Uiso 1 1 calc R
H81B H 0.1254 0.8078 0.0250 0.388 Uiso 1 1 calc R
H81C H 0.1555 0.8273 0.0496 0.388 Uiso 1 1 calc R
C82 C 0.1773(2) 0.8185(11) 0.1330(6) 0.271(9) Uani 1 1 d .
H82A H 0.1848 0.8344 0.1057 0.406 Uiso 1 1 calc R
H82B H 0.1910 0.7885 0.1546 0.406 Uiso 1 1 calc R
H82C H 0.1715 0.8711 0.1473 0.406 Uiso 1 1 calc R
C83 C 0.1535(4) 0.6818(12) 0.1593(4) 0.278(10) Uani 1 1 d .
H83A H 0.1443 0.7030 0.1838 0.417 Uiso 1 1 calc R
H83B H 0.1719 0.6641 0.1722 0.417 Uiso 1 1 calc R
H83C H 0.1437 0.6318 0.1444 0.417 Uiso 1 1 calc R
N24 N 0.79456(7) 0.9661(2) -0.08971(11) 0.0413(7) Uiso 1 1 d .
O8 O 0.77921(13) 0.9242(4) -0.0733(2) 0.142(2) Uiso 1 1 d .
C10 C 0.62317(10) -0.0381(3) 0.06933(16) 0.0586(11) Uiso 1 1 d .
O9 O 0.81652(12) 0.9636(4) -0.08415(19) 0.1227(16) Uiso 1 1 d .
O16 O 0.78271(12) 1.0250(4) -0.1227(2) 0.1339(18) Uiso 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'
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
C21 O4 Zn4 80.4(4) . 3_445
C21 O3 Zn4 102.0(5) . 3_445
O3 C21 O4 119.4(6) . .
O3 C21 C18 119.8(8) . .
O4 C21 C18 120.8(8) . .
O3 C21 Zn4 49.2(3) . 3_445
O4 C21 Zn4 70.3(4) . 3_445
C18 C21 Zn4 168.8(7) . 3_445
C19 C18 C17 116.9(5) . .
C19 C18 C21 120.3(7) . .
C17 C18 C21 122.8(7) . .
C18 C19 C20 122.5(6) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 117.9 . .
C18 C17 C16 122.1(6) . .
C18 C17 H17 119.5 . .
C16 C17 H17 118.4 . .
C15 C16 C17 119.5(6) . .
C15 C16 H16 119.8 . .
C17 C16 H16 120.7 . .
C15 C20 C19 119.5(6) . .
C15 C20 H20A 119.3 . .
C19 C20 H20A 121.2 . .
C16 C15 C20 119.4(5) . .
C16 C15 N20 118.9(5) . .
C20 C15 N20 121.7(5) . .
C14 N20 C15 125.9(4) . .
C14 N20 H20 117.7 . .
C15 N20 H20 116.5 . .
O11 C14 N20 125.0(5) . .
O11 C14 C10 119.2(4) . .
N20 C14 C10 115.8(4) . .
N8 Zn1 N2 90.67(14) . .
N8 Zn1 N10 91.36(14) . .
N2 Zn1 N10 177.96(14) . .
N8 Zn1 N16 178.55(13) . .
N2 Zn1 N16 88.34(14) . .
N10 Zn1 N16 89.63(14) . .
N8 Zn1 N5 89.34(14) . .
N2 Zn1 N5 90.29(13) . .
N10 Zn1 N5 89.61(13) . .
N16 Zn1 N5 91.72(15) . .
N8 Zn1 N13 89.26(14) . .
N2 Zn1 N13 90.87(13) . .
N10 Zn1 N13 89.29(13) . .
N16 Zn1 N13 89.71(15) . .
N5 Zn1 N13 178.19(14) . .
O1 Zn2 N1 131.33(15) . .
O1 Zn2 N7 106.85(16) . .
N1 Zn2 N7 101.29(14) . .
O1 Zn2 N4 116.20(16) . .
N1 Zn2 N4 100.31(15) . .
N7 Zn2 N4 93.82(15) . .
N9 Zn3 N14 103.61(15) . .
N9 Zn3 N11 100.72(15) . .
N14 Zn3 N11 92.50(15) . .
N9 Zn3 O9 144.70(19) . .
N14 Zn3 O9 96.74(19) . .
N11 Zn3 O9 106.94(18) . .
N9 Zn3 O8 95.8(2) . .
N14 Zn3 O8 148.92(19) . .
N11 Zn3 O8 107.63(19) . .
O9 Zn3 O8 55.3(2) . .
N9 Zn3 N24 121.98(14) . .
N14 Zn3 N24 122.37(14) . .
N11 Zn3 N24 109.75(13) . .
O9 Zn3 N24 26.68(16) . .
O8 Zn3 N24 28.63(16) . .
O3 Zn4 N15 148.4(2) 3 .
O3 Zn4 N3 99.7(2) 3 .
N15 Zn4 N3 103.56(16) . .
O3 Zn4 N18 104.87(18) 3 .
N15 Zn4 N18 94.89(17) . .
N3 Zn4 N18 93.35(17) . .
O3 Zn4 O4 58.1(2) 3 3
N15 Zn4 O4 95.79(19) . 3
N3 Zn4 O4 157.25(17) . 3
N18 Zn4 O4 96.83(18) . 3
O3 Zn4 C21 28.8(3) 3 3
N15 Zn4 C21 122.8(3) . 3
N3 Zn4 C21 128.2(2) . 3
N18 Zn4 C21 103.54(18) . 3
O4 Zn4 C21 29.3(2) 3 3
O6 Zn5 N17 102.9(2) . 4_635
O6 Zn5 N6 152.0(2) . 4_635
N17 Zn5 N6 103.91(16) 4_635 4_635
O6 Zn5 N12 94.81(17) . 4_635
N17 Zn5 N12 89.15(16) 4_635 4_635
N6 Zn5 N12 93.60(15) 4_635 4_635
O6 Zn5 O7 89.6(2) . .
N17 Zn5 O7 86.0(2) 4_635 .
N6 Zn5 O7 84.3(2) 4_635 .
N12 Zn5 O7 174.1(2) 4_635 .
O6 Zn5 O5 59.5(2) . .
N17 Zn5 O5 162.0(2) 4_635 .
N6 Zn5 O5 93.1(2) 4_635 .
N12 Zn5 O5 95.78(18) 4_635 .
O7 Zn5 O5 89.9(2) . .
C30 O1 Zn2 111.4(3) . .
C29 O5 Zn5 83.1(5) . .
C29 O6 Zn5 96.4(5) . .
Zn5 O7 H9A 113.3 . .
Zn5 O7 H9B 112.6 . .
H9A O7 H9B 105.5 . .
N2 N1 C68 106.2(3) . .
N2 N1 Zn2 119.3(3) . .
C68 N1 Zn2 134.1(3) . .
N3 N2 N1 111.4(3) . .
N3 N2 Zn1 123.9(3) . .
N1 N2 Zn1 124.0(3) . .
N2 N3 C63 107.9(4) . .
N2 N3 Zn4 121.5(3) . .
C63 N3 Zn4 130.6(3) . .
N5 N4 C57 107.6(4) . .
N5 N4 Zn2 118.8(3) . .
C57 N4 Zn2 133.5(3) . .
N6 N5 N4 110.6(3) . .
N6 N5 Zn1 124.6(3) . .
N4 N5 Zn1 122.7(3) . .
N5 N6 C58 107.6(4) . .
N5 N6 Zn5 120.2(3) . 4_665
C58 N6 Zn5 132.1(3) . 4_665
N8 N7 C31 108.3(3) . .
N8 N7 Zn2 120.0(3) . .
C31 N7 Zn2 130.9(3) . .
N7 N8 N9 110.5(4) . .
N7 N8 Zn1 123.9(3) . .
N9 N8 Zn1 125.6(3) . .
N8 N9 C36 107.2(3) . .
N8 N9 Zn3 118.3(3) . .
C36 N9 Zn3 133.9(3) . .
N12 N10 N11 111.4(3) . .
N12 N10 Zn1 123.9(3) . .
N11 N10 Zn1 123.6(3) . .
N10 N11 C45 106.7(4) . .
N10 N11 Zn3 119.4(3) . .
C45 N11 Zn3 133.8(3) . .
N10 N12 C50 106.9(4) . .
N10 N12 Zn5 119.3(3) . 4_665
C50 N12 Zn5 133.7(3) . 4_665
N14 N13 N15 110.8(4) . .
N14 N13 Zn1 124.1(3) . .
N15 N13 Zn1 124.2(3) . .
N13 N14 C39 107.1(4) . .
N13 N14 Zn3 118.9(3) . .
C39 N14 Zn3 134.0(4) . .
N13 N15 C44 106.6(4) . .
N13 N15 Zn4 120.2(3) . .
C44 N15 Zn4 133.2(4) . .
N18 N16 N17 111.7(4) . .
N18 N16 Zn1 125.8(3) . .
N17 N16 Zn1 122.5(3) . .
N16 N17 C56 105.5(4) . .
N16 N17 Zn5 123.9(3) . 4_665
C56 N17 Zn5 130.6(4) . 4_665
N16 N18 C51 107.4(4) . .
N16 N18 Zn4 119.0(3) . .
C51 N18 Zn4 133.6(4) . .
C7 N19 C4 127.5(4) . .
C7 N19 H19 116.3 . .
C4 N19 H19 116.3 . .
C22 N21 C23 128.6(5) . .
C22 N21 H21 115.7 . .
C23 N21 H21 115.7 . .
C72 N22 C70 132.0(13) . .
C72 N22 C69 109.7(8) . .
C70 N22 C69 117.7(11) . .
C80 N23 C82 137.4(11) . .
C80 N23 C83 110.0(10) . .
C82 N23 C83 112.1(11) . .
C2 C1 C6 118.7(5) . .
C2 C1 C30 119.5(5) . .
C6 C1 C30 121.6(5) . .
C1 C2 C3 122.1(5) . .
C1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 118.4(6) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 119.3(5) . .
C5 C4 N19 118.8(4) . .
C3 C4 N19 121.9(5) . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C1 C6 C5 120.7(5) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O10 C7 N19 123.6(4) . .
O10 C7 C8 121.2(5) . .
N19 C7 C8 115.2(4) . .
C9 C8 C13 120.5(4) . .
C9 C8 C7 116.1(4) . .
C13 C8 C7 123.4(4) . .
C8 C9 C10 120.3(4) . .
C8 C9 H9C 119.8 . .
C10 C9 H9C 119.8 . .
C10 C11 C12 121.0(4) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C13 C12 C11 119.1(5) . .
C13 C12 C22 120.1(5) . .
C11 C12 C22 120.8(4) . .
C8 C13 C12 119.7(4) . .
C8 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
O12 C22 N21 124.7(5) . .
O12 C22 C12 120.6(5) . .
N21 C22 C12 114.5(4) . .
C28 C23 C24 120.2(5) . .
C28 C23 N21 124.4(5) . .
C24 C23 N21 115.4(5) . .
C25 C24 C23 120.1(6) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.5(6) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 118.5(6) . .
C25 C26 C29 121.3(6) . .
C27 C26 C29 120.2(7) . .
C28 C27 C26 121.7(6) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C23 C28 C27 119.0(5) . .
C23 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
O5 C29 O6 121.0(6) . .
O5 C29 C26 123.7(7) . .
O6 C29 C26 115.1(7) . .
O2 C30 O1 121.8(4) . .
O2 C30 C1 121.9(5) . .
O1 C30 C1 116.3(5) . .
N7 C31 C36 106.2(4) . .
N7 C31 C32 131.0(4) . .
C36 C31 C32 122.7(4) . .
C33 C32 C31 115.6(4) . .
C33 C32 H32 122.2 . .
C31 C32 H32 122.2 . .
C32 C33 C34 122.9(5) . .
C32 C33 H33 118.5 . .
C34 C33 H33 118.5 . .
C35 C34 C33 121.5(5) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C36 117.1(4) . .
C34 C35 H35 121.5 . .
C36 C35 H35 121.5 . .
N9 C36 C31 107.8(4) . .
N9 C36 C35 132.1(4) . .
C31 C36 C35 120.2(4) . .
N14 C39 C44 107.0(4) . .
N14 C39 C40 130.7(6) . .
C44 C39 C40 122.3(5) . .
C41 C40 C39 115.5(7) . .
C41 C40 H40 122.3 . .
C39 C40 H40 122.3 . .
C40 C41 C42 122.4(6) . .
C40 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C43 C42 C41 123.7(6) . .
C43 C42 H42 118.1 . .
C41 C42 H42 118.1 . .
C42 C43 C44 113.0(7) . .
C42 C43 H43 123.5 . .
C44 C43 H43 123.5 . .
N15 C44 C39 108.5(4) . .
N15 C44 C43 128.5(6) . .
C39 C44 C43 123.0(5) . .
N11 C45 C50 107.8(4) . .
N11 C45 C46 130.3(5) . .
C50 C45 C46 121.9(4) . .
C47 C46 C45 115.8(5) . .
C47 C46 H46 122.1 . .
C45 C46 H46 122.1 . .
C46 C47 C48 121.9(5) . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C49 C48 C47 122.5(5) . .
C49 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
C48 C49 C50 116.9(5) . .
C48 C49 H49 121.6 . .
C50 C49 H49 121.6 . .
N12 C50 C45 107.0(4) . .
N12 C50 C49 132.0(5) . .
C45 C50 C49 121.0(4) . .
N18 C51 C56 106.5(5) . .
N18 C51 C52 132.1(6) . .
C56 C51 C52 121.4(6) . .
C53 C52 C51 115.4(8) . .
C53 C52 H52 122.3 . .
C51 C52 H52 122.3 . .
C52 C53 C54 123.9(9) . .
C52 C53 H53 118.1 . .
C54 C53 H53 118.1 . .
C55 C54 C53 121.3(8) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
C54 C55 C56 116.2(7) . .
C54 C55 H55 121.9 . .
C56 C55 H55 121.9 . .
N17 C56 C51 108.8(5) . .
N17 C56 C55 129.6(6) . .
C51 C56 C55 121.6(6) . .
N4 C57 C58 107.6(4) . .
N4 C57 C62 130.7(5) . .
C58 C57 C62 121.4(5) . .
N6 C58 C57 106.5(4) . .
N6 C58 C59 131.9(5) . .
C57 C58 C59 121.6(5) . .
C60 C59 C58 116.3(6) . .
C60 C59 H59 121.9 . .
C58 C59 H59 121.9 . .
C59 C60 C61 121.3(6) . .
C59 C60 H60 119.4 . .
C61 C60 H60 119.4 . .
C62 C61 C60 122.5(6) . .
C62 C61 H61 118.8 . .
C60 C61 H61 118.8 . .
C61 C62 C57 116.9(6) . .
C61 C62 H62 121.6 . .
C57 C62 H62 121.6 . .
N3 C63 C68 106.7(4) . .
N3 C63 C64 132.4(5) . .
C68 C63 C64 121.0(4) . .
C65 C64 C63 116.1(5) . .
C65 C64 H64 121.9 . .
C63 C64 H64 121.9 . .
C64 C65 C66 122.8(5) . .
C64 C65 H65 118.6 . .
C66 C65 H65 118.6 . .
C67 C66 C65 122.2(5) . .
C67 C66 H66 118.9 . .
C65 C66 H66 118.9 . .
C66 C67 C68 115.9(5) . .
C66 C67 H67 122.0 . .
C68 C67 H67 122.0 . .
N1 C68 C63 107.8(4) . .
N1 C68 C67 130.2(5) . .
C63 C68 C67 122.0(4) . .
N22 C69 H69A 109.5 . .
N22 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N22 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N22 C70 H70A 109.5 . .
N22 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N22 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O13 C72 N22 124.2(12) . .
O13 C72 C71 122.2(12) . .
N22 C72 C71 113.5(10) . .
N23 C80 O14 122.7(11) . .
N23 C80 C81 108.3(11) . .
O14 C80 C81 128.1(13) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N23 C82 H82A 109.5 . .
N23 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N23 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N23 C83 H83A 109.5 . .
N23 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N23 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O9 N24 O8 129.6(5) . .
O9 N24 O16 115.9(5) . .
O8 N24 O16 114.5(5) . .
O9 N24 Zn3 61.5(3) . .
O8 N24 Zn3 68.1(4) . .
O16 N24 Zn3 175.6(3) . .
N24 O8 Zn3 83.3(4) . .
C11 C10 C9 119.4(4) . .
C11 C10 C14 117.2(4) . .
C9 C10 C14 123.4(4) . .
N24 O9 Zn3 91.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C21 1.264(9) .
O4 Zn4 2.430(6) 3_445
O3 C21 1.253(9) .
O3 Zn4 1.970(4) 3_445
C21 C18 1.471(8) .
C21 Zn4 2.546(7) 3_445
C18 C19 1.341(10) .
C18 C17 1.370(9) .
C19 C20 1.382(8) .
C19 H19A 0.9479 .
C17 C16 1.379(8) .
C17 H17 0.9220 .
C16 C15 1.355(8) .
C16 H16 0.9271 .
C20 C15 1.364(8) .
C20 H20A 0.9516 .
C15 N20 1.440(6) .
N20 C14 1.319(6) .
N20 H20 0.8577 .
C14 O11 1.236(6) .
C14 C10 1.505(7) .
Zn1 N8 2.186(4) .
Zn1 N2 2.189(4) .
Zn1 N10 2.196(4) .
Zn1 N16 2.218(4) .
Zn1 N5 2.219(4) .
Zn1 N13 2.223(4) .
Zn2 O1 1.904(3) .
Zn2 N1 1.996(4) .
Zn2 N7 2.037(4) .
Zn2 N4 2.043(4) .
Zn3 N9 2.005(4) .
Zn3 N14 2.040(4) .
Zn3 N11 2.047(4) .
Zn3 O9 2.093(5) .
Zn3 O8 2.223(6) .
Zn3 N24 2.380(3) .
Zn4 O3 1.970(4) 3
Zn4 N15 2.015(4) .
Zn4 N3 2.066(4) .
Zn4 N18 2.087(4) .
Zn4 O4 2.430(6) 3
Zn4 C21 2.546(7) 3
Zn5 O6 1.981(5) .
Zn5 N17 2.039(4) 4_635
Zn5 N6 2.050(4) 4_635
Zn5 N12 2.197(4) 4_635
Zn5 O7 2.274(5) .
Zn5 O5 2.351(5) .
O1 C30 1.287(6) .
O2 C30 1.233(7) .
O5 C29 1.178(9) .
O6 C29 1.319(9) .
O7 H9A 0.9230 .
O7 H9B 0.9201 .
O10 C7 1.224(6) .
O12 C22 1.228(6) .
O13 C72 1.229(9) .
O14 C80 1.254(10) .
N1 N2 1.344(5) .
N1 C68 1.378(5) .
N2 N3 1.336(5) .
N3 C63 1.363(6) .
N4 N5 1.339(5) .
N4 C57 1.362(6) .
N5 N6 1.325(5) .
N6 C58 1.384(6) .
N6 Zn5 2.050(4) 4_665
N7 N8 1.333(5) .
N7 C31 1.375(6) .
N8 N9 1.350(5) .
N9 C36 1.367(6) .
N10 N12 1.335(5) .
N10 N11 1.352(5) .
N11 C45 1.361(5) .
N12 C50 1.378(5) .
N12 Zn5 2.197(4) 4_665
N13 N14 1.345(5) .
N13 N15 1.358(5) .
N14 C39 1.382(6) .
N15 C44 1.365(6) .
N16 N18 1.336(5) .
N16 N17 1.337(5) .
N17 C56 1.363(7) .
N17 Zn5 2.039(4) 4_665
N18 C51 1.356(7) .
N19 C7 1.350(6) .
N19 C4 1.415(6) .
N19 H19 0.8600 .
N21 C22 1.347(6) .
N21 C23 1.399(6) .
N21 H21 0.8600 .
N22 C72 1.286(12) .
N22 C70 1.358(11) .
N22 C69 1.617(13) .
N23 C80 1.246(12) .
N23 C82 1.403(11) .
N23 C83 1.667(17) .
C1 C2 1.354(8) .
C1 C6 1.370(7) .
C1 C30 1.488(6) .
C2 C3 1.411(8) .
C2 H2 0.9300 .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C5 1.378(7) .
C5 C6 1.386(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.495(6) .
C8 C9 1.382(6) .
C8 C13 1.387(6) .
C9 C10 1.398(6) .
C9 H9C 0.9300 .
C11 C10 1.373(7) .
C11 C12 1.404(7) .
C11 H11A 0.9300 .
C12 C13 1.400(6) .
C12 C22 1.493(7) .
C13 H13 0.9300 .
C23 C28 1.365(8) .
C23 C24 1.399(8) .
C24 C25 1.357(8) .
C24 H24 0.9300 .
C25 C26 1.384(9) .
C25 H25 0.9300 .
C26 C27 1.384(9) .
C26 C29 1.510(8) .
C27 C28 1.370(7) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C31 C36 1.403(6) .
C31 C32 1.405(6) .
C32 C33 1.365(7) .
C32 H32 0.9300 .
C33 C34 1.414(7) .
C33 H33 0.9300 .
C34 C35 1.370(7) .
C34 H34 0.9300 .
C35 C36 1.412(7) .
C35 H35 0.9300 .
C39 C44 1.389(8) .
C39 C40 1.405(7) .
C40 C41 1.379(9) .
C40 H40 0.9300 .
C41 C42 1.416(11) .
C41 H41 0.9300 .
C42 C43 1.389(10) .
C42 H42 0.9300 .
C43 C44 1.440(7) .
C43 H43 0.9300 .
C45 C50 1.399(7) .
C45 C46 1.412(6) .
C46 C47 1.386(7) .
C46 H46 0.9300 .
C47 C48 1.406(8) .
C47 H47 0.9300 .
C48 C49 1.363(7) .
C48 H48 0.9300 .
C49 C50 1.409(7) .
C49 H49 0.9300 .
C51 C56 1.389(8) .
C51 C52 1.418(9) .
C52 C53 1.375(12) .
C52 H52 0.9300 .
C53 C54 1.401(13) .
C53 H53 0.9300 .
C54 C55 1.370(11) .
C54 H54 0.9300 .
C55 C56 1.435(10) .
C55 H55 0.9300 .
C57 C58 1.384(7) .
C57 C62 1.418(7) .
C58 C59 1.406(7) .
C59 C60 1.387(9) .
C59 H59 0.9300 .
C60 C61 1.419(10) .
C60 H60 0.9300 .
C61 C62 1.343(8) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 C68 1.401(7) .
C63 C64 1.413(6) .
C64 C65 1.380(8) .
C64 H64 0.9300 .
C65 C66 1.405(9) .
C65 H65 0.9300 .
C66 C67 1.370(8) .
C66 H66 0.9300 .
C67 C68 1.421(6) .
C67 H67 0.9300 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.562(15) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C80 C81 1.484(15) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
N24 O9 1.069(6) .
N24 O8 1.148(6) .
N24 O16 1.367(6) .
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
Zn4 O3 C21 O4 4.3(8) 3_445 .
Zn4 O3 C21 C18 -177.3(5) 3_445 .
Zn4 O4 C21 O3 -3.5(6) 3_445 .
Zn4 O4 C21 C18 178.1(6) 3_445 .
O3 C21 C18 C19 11.0(11) . .
O4 C21 C18 C19 -170.6(8) . .
Zn4 C21 C18 C19 0(3) 3_445 .
O3 C21 C18 C17 -169.9(7) . .
O4 C21 C18 C17 8.5(11) . .
Zn4 C21 C18 C17 180(100) 3_445 .
C17 C18 C19 C20 -0.3(13) . .
C21 C18 C19 C20 178.8(8) . .
C19 C18 C17 C16 -2.1(13) . .
C21 C18 C17 C16 178.7(7) . .
C18 C17 C16 C15 2.8(13) . .
C18 C19 C20 C15 2.2(14) . .
C17 C16 C15 C20 -0.8(12) . .
C17 C16 C15 N20 -178.6(7) . .
C19 C20 C15 C16 -1.6(13) . .
C19 C20 C15 N20 176.2(7) . .
C16 C15 N20 C14 -158.5(7) . .
C20 C15 N20 C14 23.8(10) . .
C15 N20 C14 O11 4.1(10) . .
C15 N20 C14 C10 -175.2(5) . .
N1 Zn2 O1 C30 60.8(4) . .
N7 Zn2 O1 C30 -176.7(3) . .
N4 Zn2 O1 C30 -73.6(4) . .
O6 Zn5 O5 C29 -1.0(5) . .
N17 Zn5 O5 C29 12.1(9) 4_635 .
N6 Zn5 O5 C29 172.9(5) 4_635 .
N12 Zn5 O5 C29 -93.2(5) 4_635 .
O7 Zn5 O5 C29 88.6(5) . .
N17 Zn5 O6 C29 -175.0(4) 4_635 .
N6 Zn5 O6 C29 -12.3(6) 4_635 .
N12 Zn5 O6 C29 94.7(4) 4_635 .
O7 Zn5 O6 C29 -89.2(4) . .
O5 Zn5 O6 C29 0.9(4) . .
O1 Zn2 N1 N2 163.4(3) . .
N7 Zn2 N1 N2 38.7(3) . .
N4 Zn2 N1 N2 -57.4(3) . .
O1 Zn2 N1 C68 -8.6(5) . .
N7 Zn2 N1 C68 -133.3(4) . .
N4 Zn2 N1 C68 130.7(4) . .
C68 N1 N2 N3 -0.9(5) . .
Zn2 N1 N2 N3 -174.9(3) . .
C68 N1 N2 Zn1 -171.2(3) . .
Zn2 N1 N2 Zn1 14.8(4) . .
N8 Zn1 N2 N3 137.5(3) . .
N10 Zn1 N2 N3 -46(4) . .
N16 Zn1 N2 N3 -41.5(3) . .
N5 Zn1 N2 N3 -133.2(3) . .
N13 Zn1 N2 N3 48.2(4) . .
N8 Zn1 N2 N1 -53.4(3) . .
N10 Zn1 N2 N1 123(4) . .
N16 Zn1 N2 N1 127.6(3) . .
N5 Zn1 N2 N1 35.9(3) . .
N13 Zn1 N2 N1 -142.7(3) . .
N1 N2 N3 C63 0.0(5) . .
Zn1 N2 N3 C63 170.3(3) . .
N1 N2 N3 Zn4 -179.1(3) . .
Zn1 N2 N3 Zn4 -8.8(5) . .
O3 Zn4 N3 N2 163.4(3) 3 .
N15 Zn4 N3 N2 -38.2(4) . .
N18 Zn4 N3 N2 57.7(4) . .
O4 Zn4 N3 N2 174.2(4) 3 .
C21 Zn4 N3 N2 167.8(3) 3 .
O3 Zn4 N3 C63 -15.5(5) 3 .
N15 Zn4 N3 C63 142.9(4) . .
N18 Zn4 N3 C63 -121.2(4) . .
O4 Zn4 N3 C63 -4.6(8) 3 .
C21 Zn4 N3 C63 -11.1(5) 3 .
O1 Zn2 N4 N5 -175.4(3) . .
N1 Zn2 N4 N5 37.7(3) . .
N7 Zn2 N4 N5 -64.6(3) . .
O1 Zn2 N4 C57 9.0(5) . .
N1 Zn2 N4 C57 -137.9(4) . .
N7 Zn2 N4 C57 119.9(4) . .
C57 N4 N5 N6 -0.1(5) . .
Zn2 N4 N5 N6 -176.7(3) . .
C57 N4 N5 Zn1 -164.5(3) . .
Zn2 N4 N5 Zn1 18.9(4) . .
N8 Zn1 N5 N6 -127.1(3) . .
N2 Zn1 N5 N6 142.2(3) . .
N10 Zn1 N5 N6 -35.7(3) . .
N16 Zn1 N5 N6 53.9(3) . .
N13 Zn1 N5 N6 -88(4) . .
N8 Zn1 N5 N4 35.1(3) . .
N2 Zn1 N5 N4 -55.6(3) . .
N10 Zn1 N5 N4 126.5(3) . .
N16 Zn1 N5 N4 -143.9(3) . .
N13 Zn1 N5 N4 74(4) . .
N4 N5 N6 C58 -0.2(5) . .
Zn1 N5 N6 C58 163.8(3) . .
N4 N5 N6 Zn5 176.2(3) . 4_665
Zn1 N5 N6 Zn5 -19.8(4) . 4_665
O1 Zn2 N7 N8 168.9(3) . .
N1 Zn2 N7 N8 -51.3(3) . .
N4 Zn2 N7 N8 50.0(3) . .
O1 Zn2 N7 C31 0.6(4) . .
N1 Zn2 N7 C31 140.4(4) . .
N4 Zn2 N7 C31 -118.3(4) . .
C31 N7 N8 N9 -0.9(5) . .
Zn2 N7 N8 N9 -171.6(3) . .
C31 N7 N8 Zn1 177.2(3) . .
Zn2 N7 N8 Zn1 6.6(4) . .
N2 Zn1 N8 N7 40.0(3) . .
N10 Zn1 N8 N7 -139.9(3) . .
N16 Zn1 N8 N7 87(5) . .
N5 Zn1 N8 N7 -50.3(3) . .
N13 Zn1 N8 N7 130.8(3) . .
N2 Zn1 N8 N9 -142.2(3) . .
N10 Zn1 N8 N9 38.0(3) . .
N16 Zn1 N8 N9 -95(5) . .
N5 Zn1 N8 N9 127.6(3) . .
N13 Zn1 N8 N9 -51.3(3) . .
N7 N8 N9 C36 0.2(5) . .
Zn1 N8 N9 C36 -177.9(3) . .
N7 N8 N9 Zn3 -172.1(3) . .
Zn1 N8 N9 Zn3 9.8(4) . .
N14 Zn3 N9 N8 41.3(3) . .
N11 Zn3 N9 N8 -53.9(3) . .
O9 Zn3 N9 N8 164.7(3) . .
O8 Zn3 N9 N8 -163.2(3) . .
N24 Zn3 N9 N8 -175.5(3) . .
N14 Zn3 N9 C36 -128.4(4) . .
N11 Zn3 N9 C36 136.3(4) . .
O9 Zn3 N9 C36 -5.0(6) . .
O8 Zn3 N9 C36 27.1(4) . .
N24 Zn3 N9 C36 14.8(5) . .
N8 Zn1 N10 N12 143.6(3) . .
N2 Zn1 N10 N12 -33(4) . .
N16 Zn1 N10 N12 -37.4(3) . .
N5 Zn1 N10 N12 54.3(3) . .
N13 Zn1 N10 N12 -127.2(3) . .
N8 Zn1 N10 N11 -49.2(3) . .
N2 Zn1 N10 N11 134(4) . .
N16 Zn1 N10 N11 129.8(3) . .
N5 Zn1 N10 N11 -138.5(3) . .
N13 Zn1 N10 N11 40.0(3) . .
N12 N10 N11 C45 0.8(4) . .
Zn1 N10 N11 C45 -167.8(3) . .
N12 N10 N11 Zn3 179.0(3) . .
Zn1 N10 N11 Zn3 10.4(4) . .
N9 Zn3 N11 N10 42.8(3) . .
N14 Zn3 N11 N10 -61.6(3) . .
O9 Zn3 N11 N10 -159.4(3) . .
O8 Zn3 N11 N10 142.4(3) . .
N24 Zn3 N11 N10 172.6(3) . .
N9 Zn3 N11 C45 -139.7(4) . .
N14 Zn3 N11 C45 116.0(4) . .
O9 Zn3 N11 C45 18.2(4) . .
O8 Zn3 N11 C45 -40.0(4) . .
N24 Zn3 N11 C45 -9.8(4) . .
N11 N10 N12 C50 -1.4(4) . .
Zn1 N10 N12 C50 167.1(3) . .
N11 N10 N12 Zn5 176.5(2) . 4_665
Zn1 N10 N12 Zn5 -15.0(4) . 4_665
N8 Zn1 N13 N14 49.9(3) . .
N2 Zn1 N13 N14 140.5(3) . .
N10 Zn1 N13 N14 -41.5(3) . .
N16 Zn1 N13 N14 -131.1(3) . .
N5 Zn1 N13 N14 11(5) . .
N8 Zn1 N13 N15 -141.9(3) . .
N2 Zn1 N13 N15 -51.2(3) . .
N10 Zn1 N13 N15 126.7(3) . .
N16 Zn1 N13 N15 37.1(3) . .
N5 Zn1 N13 N15 179(100) . .
N15 N13 N14 C39 -0.7(5) . .
Zn1 N13 N14 C39 168.9(3) . .
N15 N13 N14 Zn3 -178.2(3) . .
Zn1 N13 N14 Zn3 -8.5(4) . .
N9 Zn3 N14 N13 -41.7(3) . .
N11 Zn3 N14 N13 59.9(3) . .
O9 Zn3 N14 N13 167.3(3) . .
O8 Zn3 N14 N13 -168.8(4) . .
N24 Zn3 N14 N13 175.3(3) . .
N9 Zn3 N14 C39 141.6(4) . .
N11 Zn3 N14 C39 -116.7(4) . .
O9 Zn3 N14 C39 -9.3(4) . .
O8 Zn3 N14 C39 14.6(6) . .
N24 Zn3 N14 C39 -1.4(5) . .
N14 N13 N15 C44 0.6(5) . .
Zn1 N13 N15 C44 -169.0(3) . .
N14 N13 N15 Zn4 -177.9(3) . .
Zn1 N13 N15 Zn4 12.5(5) . .
O3 Zn4 N15 N13 171.4(3) 3 .
N3 Zn4 N15 N13 35.2(4) . .
N18 Zn4 N15 N13 -59.4(3) . .
O4 Zn4 N15 N13 -156.8(3) 3 .
C21 Zn4 N15 N13 -169.0(3) 3 .
O3 Zn4 N15 C44 -6.5(6) 3 .
N3 Zn4 N15 C44 -142.8(4) . .
N18 Zn4 N15 C44 122.6(4) . .
O4 Zn4 N15 C44 25.2(5) 3 .
C21 Zn4 N15 C44 13.0(5) 3 .
N8 Zn1 N16 N18 2(6) . .
N2 Zn1 N16 N18 48.3(4) . .
N10 Zn1 N16 N18 -131.9(4) . .
N5 Zn1 N16 N18 138.5(4) . .
N13 Zn1 N16 N18 -42.6(4) . .
N8 Zn1 N16 N17 -180(100) . .
N2 Zn1 N16 N17 -133.1(4) . .
N10 Zn1 N16 N17 46.7(4) . .
N5 Zn1 N16 N17 -42.9(4) . .
N13 Zn1 N16 N17 136.0(4) . .
N18 N16 N17 C56 2.5(6) . .
Zn1 N16 N17 C56 -176.3(4) . .
N18 N16 N17 Zn5 -178.5(3) . 4_665
Zn1 N16 N17 Zn5 2.8(5) . 4_665
N17 N16 N18 C51 -2.5(7) . .
Zn1 N16 N18 C51 176.3(5) . .
N17 N16 N18 Zn4 179.1(3) . .
Zn1 N16 N18 Zn4 -2.2(5) . .
O3 Zn4 N18 N16 -151.2(4) 3 .
N15 Zn4 N18 N16 53.7(4) . .
N3 Zn4 N18 N16 -50.3(4) . .
O4 Zn4 N18 N16 150.1(4) 3 .
C21 Zn4 N18 N16 179.1(4) 3 .
O3 Zn4 N18 C51 30.9(7) 3 .
N15 Zn4 N18 C51 -124.3(7) . .
N3 Zn4 N18 C51 131.8(7) . .
O4 Zn4 N18 C51 -27.8(7) 3 .
C21 Zn4 N18 C51 1.2(7) 3 .
C6 C1 C2 C3 2.6(11) . .
C30 C1 C2 C3 178.2(7) . .
C1 C2 C3 C4 -1.4(12) . .
C2 C3 C4 C5 0.1(11) . .
C2 C3 C4 N19 178.3(6) . .
C7 N19 C4 C5 179.2(5) . .
C7 N19 C4 C3 1.0(9) . .
C3 C4 C5 C6 -0.2(8) . .
N19 C4 C5 C6 -178.4(5) . .
C2 C1 C6 C5 -2.7(8) . .
C30 C1 C6 C5 -178.2(5) . .
C4 C5 C6 C1 1.5(8) . .
C4 N19 C7 O10 4.3(9) . .
C4 N19 C7 C8 -174.1(4) . .
O10 C7 C8 C9 -37.3(8) . .
N19 C7 C8 C9 141.2(5) . .
O10 C7 C8 C13 142.3(6) . .
N19 C7 C8 C13 -39.3(7) . .
C13 C8 C9 C10 1.2(7) . .
C7 C8 C9 C10 -179.2(4) . .
C10 C11 C12 C13 1.1(7) . .
C10 C11 C12 C22 178.5(5) . .
C9 C8 C13 C12 -1.7(7) . .
C7 C8 C13 C12 178.7(5) . .
C11 C12 C13 C8 0.6(7) . .
C22 C12 C13 C8 -176.8(5) . .
C23 N21 C22 O12 -4.3(10) . .
C23 N21 C22 C12 171.2(5) . .
C13 C12 C22 O12 -44.5(8) . .
C11 C12 C22 O12 138.2(6) . .
C13 C12 C22 N21 139.8(5) . .
C11 C12 C22 N21 -37.5(7) . .
C22 N21 C23 C28 10.7(9) . .
C22 N21 C23 C24 -168.5(6) . .
C28 C23 C24 C25 -2.4(10) . .
N21 C23 C24 C25 176.8(6) . .
C23 C24 C25 C26 0.3(10) . .
C24 C25 C26 C27 1.5(11) . .
C24 C25 C26 C29 -179.8(6) . .
C25 C26 C27 C28 -1.1(11) . .
C29 C26 C27 C28 -179.8(6) . .
C24 C23 C28 C27 2.8(9) . .
N21 C23 C28 C27 -176.4(5) . .
C26 C27 C28 C23 -1.0(10) . .
Zn5 O5 C29 O6 1.5(7) . .
Zn5 O5 C29 C26 175.6(7) . .
Zn5 O6 C29 O5 -1.7(8) . .
Zn5 O6 C29 C26 -176.3(5) . .
C25 C26 C29 O5 -166.9(8) . .
C27 C26 C29 O5 11.8(11) . .
C25 C26 C29 O6 7.5(10) . .
C27 C26 C29 O6 -173.8(6) . .
Zn2 O1 C30 O2 0.7(7) . .
Zn2 O1 C30 C1 179.5(3) . .
C2 C1 C30 O2 -171.2(6) . .
C6 C1 C30 O2 4.2(8) . .
C2 C1 C30 O1 10.0(8) . .
C6 C1 C30 O1 -174.6(5) . .
N8 N7 C31 C36 1.3(5) . .
Zn2 N7 C31 C36 170.6(3) . .
N8 N7 C31 C32 176.8(5) . .
Zn2 N7 C31 C32 -13.9(7) . .
N7 C31 C32 C33 -175.3(5) . .
C36 C31 C32 C33 -0.4(7) . .
C31 C32 C33 C34 -1.4(8) . .
C32 C33 C34 C35 1.4(9) . .
C33 C34 C35 C36 0.5(8) . .
N8 N9 C36 C31 0.6(5) . .
Zn3 N9 C36 C31 171.2(3) . .
N8 N9 C36 C35 -178.5(5) . .
Zn3 N9 C36 C35 -8.0(8) . .
N7 C31 C36 N9 -1.2(5) . .
C32 C31 C36 N9 -177.1(4) . .
N7 C31 C36 C35 178.1(4) . .
C32 C31 C36 C35 2.2(7) . .
C34 C35 C36 N9 177.0(5) . .
C34 C35 C36 C31 -2.1(7) . .
N13 N14 C39 C44 0.5(5) . .
Zn3 N14 C39 C44 177.4(3) . .
N13 N14 C39 C40 179.8(5) . .
Zn3 N14 C39 C40 -3.2(8) . .
N14 C39 C40 C41 179.4(5) . .
C44 C39 C40 C41 -1.3(8) . .
C39 C40 C41 C42 2.6(9) . .
C40 C41 C42 C43 -2.3(12) . .
C41 C42 C43 C44 0.6(10) . .
N13 N15 C44 C39 -0.2(5) . .
Zn4 N15 C44 C39 177.9(3) . .
N13 N15 C44 C43 -179.4(5) . .
Zn4 N15 C44 C43 -1.2(8) . .
N14 C39 C44 N15 -0.2(5) . .
C40 C39 C44 N15 -179.6(4) . .
N14 C39 C44 C43 179.1(5) . .
C40 C39 C44 C43 -0.3(8) . .
C42 C43 C44 N15 179.8(5) . .
C42 C43 C44 C39 0.7(8) . .
N10 N11 C45 C50 0.1(4) . .
Zn3 N11 C45 C50 -177.6(3) . .
N10 N11 C45 C46 -178.9(4) . .
Zn3 N11 C45 C46 3.3(7) . .
N11 C45 C46 C47 -178.7(5) . .
C50 C45 C46 C47 2.3(7) . .
C45 C46 C47 C48 -1.3(8) . .
C46 C47 C48 C49 0.3(9) . .
C47 C48 C49 C50 -0.1(9) . .
N10 N12 C50 C45 1.5(5) . .
Zn5 N12 C50 C45 -176.0(3) 4_665 .
N10 N12 C50 C49 -178.1(5) . .
Zn5 N12 C50 C49 4.5(8) 4_665 .
N11 C45 C50 N12 -1.0(5) . .
C46 C45 C50 N12 178.2(4) . .
N11 C45 C50 C49 178.6(4) . .
C46 C45 C50 C49 -2.2(7) . .
C48 C49 C50 N12 -179.5(5) . .
C48 C49 C50 C45 1.1(7) . .
N16 N18 C51 C56 1.3(8) . .
Zn4 N18 C51 C56 179.5(5) . .
N16 N18 C51 C52 -177.4(11) . .
Zn4 N18 C51 C52 0.7(15) . .
N18 C51 C52 C53 176.1(12) . .
C56 C51 C52 C53 -2.5(18) . .
C51 C52 C53 C54 4(3) . .
C52 C53 C54 C55 -3(3) . .
C53 C54 C55 C56 0(2) . .
N16 N17 C56 C51 -1.6(8) . .
Zn5 N17 C56 C51 179.5(5) 4_665 .
N16 N17 C56 C55 177.2(9) . .
Zn5 N17 C56 C55 -1.8(13) 4_665 .
N18 C51 C56 N17 0.2(9) . .
C52 C51 C56 N17 179.1(9) . .
N18 C51 C56 C55 -178.7(8) . .
C52 C51 C56 C55 0.2(15) . .
C54 C55 C56 N17 -177.6(10) . .
C54 C55 C56 C51 1.0(16) . .
N5 N4 C57 C58 0.4(5) . .
Zn2 N4 C57 C58 176.3(3) . .
N5 N4 C57 C62 174.9(5) . .
Zn2 N4 C57 C62 -9.2(7) . .
N5 N6 C58 C57 0.5(5) . .
Zn5 N6 C58 C57 -175.3(3) 4_665 .
N5 N6 C58 C59 -179.2(5) . .
Zn5 N6 C58 C59 5.0(8) 4_665 .
N4 C57 C58 N6 -0.5(5) . .
C62 C57 C58 N6 -175.7(4) . .
N4 C57 C58 C59 179.2(4) . .
C62 C57 C58 C59 4.0(7) . .
N6 C58 C59 C60 176.8(5) . .
C57 C58 C59 C60 -2.8(7) . .
C58 C59 C60 C61 0.1(8) . .
C59 C60 C61 C62 1.6(9) . .
C60 C61 C62 C57 -0.5(8) . .
N4 C57 C62 C61 -176.1(5) . .
C58 C57 C62 C61 -2.2(7) . .
N2 N3 C63 C68 0.9(5) . .
Zn4 N3 C63 C68 179.8(3) . .
N2 N3 C63 C64 179.8(5) . .
Zn4 N3 C63 C64 -1.2(9) . .
N3 C63 C64 C65 -178.4(6) . .
C68 C63 C64 C65 0.5(8) . .
C63 C64 C65 C66 0.1(10) . .
C64 C65 C66 C67 -0.2(11) . .
C65 C66 C67 C68 -0.2(9) . .
N2 N1 C68 C63 1.4(5) . .
Zn2 N1 C68 C63 174.1(3) . .
N2 N1 C68 C67 -178.1(5) . .
Zn2 N1 C68 C67 -5.4(8) . .
N3 C63 C68 N1 -1.4(5) . .
C64 C63 C68 N1 179.5(5) . .
N3 C63 C68 C67 178.1(5) . .
C64 C63 C68 C67 -1.0(8) . .
C66 C67 C68 N1 -179.8(5) . .
C66 C67 C68 C63 0.8(8) . .
C70 N22 C72 O13 -178.3(8) . .
C69 N22 C72 O13 -8.1(10) . .
C70 N22 C72 C71 3.8(13) . .
C69 N22 C72 C71 173.9(7) . .
C82 N23 C80 O14 -172.9(11) . .
C83 N23 C80 O14 -3.0(13) . .
C82 N23 C80 C81 17.2(18) . .
C83 N23 C80 C81 -172.8(9) . .
N9 Zn3 N24 O9 -154.2(4) . .
N14 Zn3 N24 O9 -17.8(4) . .
N11 Zn3 N24 O9 88.6(4) . .
O8 Zn3 N24 O9 179.4(6) . .
N9 Zn3 N24 O8 26.4(4) . .
N14 Zn3 N24 O8 162.8(4) . .
N11 Zn3 N24 O8 -90.8(4) . .
O9 Zn3 N24 O8 -179.4(6) . .
N9 Zn3 N24 O16 -100(5) . .
N14 Zn3 N24 O16 36(5) . .
N11 Zn3 N24 O16 143(4) . .
O9 Zn3 N24 O16 54(4) . .
O8 Zn3 N24 O16 -126(5) . .
O9 N24 O8 Zn3 -0.7(7) . .
O16 N24 O8 Zn3 176.1(4) . .
N9 Zn3 O8 N24 -157.7(3) . .
N14 Zn3 O8 N24 -29.0(6) . .
N11 Zn3 O8 N24 99.1(3) . .
O9 Zn3 O8 N24 0.3(3) . .
C12 C11 C10 C9 -1.7(7) . .
C12 C11 C10 C14 179.7(4) . .
C8 C9 C10 C11 0.5(7) . .
C8 C9 C10 C14 179.1(5) . .
O11 C14 C10 C11 -41.6(8) . .
N20 C14 C10 C11 137.7(5) . .
O11 C14 C10 C9 139.8(6) . .
N20 C14 C10 C9 -40.9(7) . .
O8 N24 O9 Zn3 0.7(7) . .
O16 N24 O9 Zn3 -176.0(3) . .
N9 Zn3 O9 N24 39.7(5) . .
N14 Zn3 O9 N24 164.9(4) . .
N11 Zn3 O9 N24 -100.4(4) . .
O8 Zn3 O9 N24 -0.4(3) . .
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 0.000 0.005 -0.014 3705.2 750.6
2 0.500 0.590 0.012 3705.2 750.6
