#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218192.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_7218192
loop_
_publ_author_name
'Cao, Tingting'
'Peng, Yanqiang'
'Liu, Ting'
'Wang, Suna'
'Dou, Jianmin'
'Li, Yunwu'
'Zhou, Changhui'
'Li, Dacheng'
'Bai, Junfeng'
_publ_section_title
;
 Assembly of a series of d10coordination polymers of pamoic acid through a
 mixed-ligand synthetic strategy: syntheses, structures and fluorescence
 properties
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10658
_journal_paper_doi               10.1039/C4CE01356E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C123 H92 N20 O32 Zn6'
_chemical_formula_weight         2754.39
_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                 123.886(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.431(3)
_cell_length_b                   18.1158(10)
_cell_length_c                   35.3525(18)
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    104.3(8)
_cell_measurement_theta_max      71.2090
_cell_measurement_theta_min      3.4560
_cell_volume                     21496(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      104.3(8)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67675
_diffrn_reflns_theta_full        66.10
_diffrn_reflns_theta_max         66.10
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         18772
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0792
_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)+(0.1045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2369
_reflns_number_gt                8931
_reflns_number_total             18772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01356e2.cif
_cod_data_source_block           1004656
_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218186--7218193.cif.
;
_cod_original_cell_volume        21496(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7218192
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
_atom_site_disorder_group
Zn1 Zn 0.190925(19) 1.06286(4) 0.79454(2) 0.0522(2) Uani 1 1 d . .
Zn2 Zn 0.21407(2) 0.70031(4) 1.19432(2) 0.0595(2) Uani 1 1 d . .
Zn3 Zn 0.20181(17) 0.8081(4) 0.6887(2) 0.0678(9) Uani 0.626(8) 1 d P 1
Zn3' Zn 0.1940(3) 0.8026(8) 0.6934(4) 0.0698(17) Uani 0.374(8) 1 d P 2
O1 O 0.21775(11) 1.0563(2) 0.86181(12) 0.0619(10) Uani 1 1 d . .
O2 O 0.16233(13) 0.9921(3) 0.83471(14) 0.0821(12) Uani 1 1 d . .
O3 O 0.14244(12) 0.9458(3) 0.88663(14) 0.0827(13) Uani 1 1 d . .
H3 H 0.1410 0.9542 0.8630 0.124 Uiso 1 1 calc R .
O4 O 0.21465(13) 0.7323(3) 1.14169(14) 0.0859(13) Uani 1 1 d . .
O5 O 0.17444(13) 0.8286(3) 1.12223(13) 0.0831(13) Uani 1 1 d . .
O6 O 0.15989(12) 0.9062(3) 1.05351(14) 0.0826(13) Uani 1 1 d . .
H6 H 0.1623 0.8968 1.0776 0.124 Uiso 1 1 calc R .
O7 O 0.15779(13) 0.6766(3) 1.16931(15) 0.0927(14) Uani 1 1 d . .
O8 O 0.14905(14) 0.6030(3) 1.11473(17) 0.1138(18) Uani 1 1 d U .
O9 O 0.07983(13) 0.5778(3) 1.04471(15) 0.1018(16) Uani 1 1 d . .
H9 H 0.1039 0.5729 1.0628 0.153 Uiso 1 1 calc R .
O10 O -0.13953(15) 0.8052(3) 0.84614(18) 0.120(2) Uani 1 1 d . .
O11 O -0.14662(14) 0.7045(3) 0.87540(19) 0.116(2) Uani 1 1 d . .
O12 O -0.08392(13) 0.6299(3) 0.93304(15) 0.0928(14) Uani 1 1 d . .
H12 H -0.1075 0.6415 0.9164 0.139 Uiso 1 1 calc R .
O13 O 0.14036(11) 1.1507(3) 0.78959(14) 0.0766(12) Uani 1 1 d . .
O14 O 0.13324(10) 1.0655(2) 0.74224(12) 0.0588(9) Uani 1 1 d . .
O15 O 0.08027(12) 1.2136(2) 0.78195(15) 0.0805(12) Uani 1 1 d . .
H15 H 0.1036 1.2084 0.7906 0.121 Uiso 1 1 calc R .
O16 O 0.20299(19) 0.8625(4) 0.64312(18) 0.076(2) Uani 0.626(8) 1 d P 1
H16A H 0.1985 0.8330 0.6221 0.113 Uiso 0.626(8) 1 d PR 1
H16B H 0.1852 0.8959 0.6321 0.113 Uiso 0.626(8) 1 d PR 1
O16' O 0.1862(4) 0.7305(7) 0.7440(4) 0.086(4) Uani 0.374(8) 1 d P 2
H16C H 0.1780 0.6876 0.7328 0.129 Uiso 0.374(8) 1 d PR 2
H16D H 0.2083 0.7271 0.7696 0.129 Uiso 0.374(8) 1 d PR 2
N1 N 0.20715(13) 0.9707(3) 0.77716(15) 0.0640(12) Uani 1 1 d . .
N2 N 0.21196(12) 0.8813(3) 0.73724(14) 0.0593(12) Uani 1 1 d . .
N3 N 0.24696(12) 0.8809(3) 0.78190(14) 0.0571(11) Uani 1 1 d . .
N4 N 0.27019(15) 0.9501(3) 0.84749(18) 0.0855(16) Uani 1 1 d . .
H4A H 0.2669 0.9194 0.8648 0.128 Uiso 1 1 d R .
H4B H 0.2666 0.9963 0.8530 0.128 Uiso 1 1 d R .
N5 N 0.15348(15) 0.9540(3) 0.69951(17) 0.0848(16) Uani 1 1 d . .
H5A H 0.1567 0.9690 0.6778 0.127 Uiso 1 1 d R .
H5B H 0.1437 0.9909 0.7070 0.127 Uiso 1 1 d R .
N6 N 0.21664(13) 1.1460(2) 0.78307(14) 0.0576(11) Uani 1 1 d . .
N7 N 0.22577(12) 1.2289(3) 0.74180(14) 0.0591(12) Uani 1 1 d . .
N8 N 0.25790(12) 1.2338(3) 0.78918(14) 0.0573(11) Uani 1 1 d . .
N9 N 0.27319(14) 1.1754(3) 0.85701(15) 0.0738(14) Uani 1 1 d . .
H9A H 0.2983 1.1872 0.8677 0.111 Uiso 1 1 d R .
H9B H 0.2720 1.1284 0.8635 0.111 Uiso 1 1 d R .
N10 N 0.16874(16) 1.1560(3) 0.70207(17) 0.0948(19) Uani 1 1 d . .
H10A H 0.1581 1.1943 0.6832 0.142 Uiso 1 1 d R .
H10B H 0.1517 1.1399 0.7087 0.142 Uiso 1 1 d R .
H10C H 0.1738 1.1199 0.6889 0.142 Uiso 1 1 d R .
C1 C 0.19351(17) 1.0196(3) 0.8673(2) 0.0632(15) Uani 1 1 d . .
C2 C 0.18642(17) 0.9643(3) 0.9672(2) 0.0630(15) Uani 1 1 d . .
C3 C 0.17723(17) 0.9729(4) 0.9225(2) 0.0666(15) Uani 1 1 d . .
C4 C 0.20401(16) 1.0086(3) 0.91468(18) 0.0606(14) Uani 1 1 d . .
C5 C 0.24043(18) 1.0321(3) 0.95099(19) 0.0686(16) Uani 1 1 d . .
H5 H 0.2586 1.0533 0.9460 0.082 Uiso 1 1 calc R .
C6 C 0.25034(19) 1.0240(4) 0.9963(2) 0.0733(17) Uani 1 1 d . .
C7 C 0.22193(18) 0.9898(3) 1.0038(2) 0.0676(16) Uani 1 1 d . .
C8 C 0.2327(2) 0.9905(4) 1.0487(2) 0.0802(18) Uani 1 1 d . .
H8 H 0.2143 0.9732 1.0545 0.096 Uiso 1 1 calc R .
C9 C 0.2684(2) 1.0149(4) 1.0845(2) 0.094(2) Uani 1 1 d . .
H9D H 0.2741 1.0128 1.1138 0.112 Uiso 1 1 calc R .
C10 C 0.2970(3) 1.0435(4) 1.0774(3) 0.100(2) Uani 1 1 d . .
H10 H 0.3222 1.0574 1.1019 0.120 Uiso 1 1 calc R .
C11 C 0.2868(2) 1.0503(4) 1.0340(3) 0.099(2) Uani 1 1 d . .
H11 H 0.3045 1.0732 1.0289 0.118 Uiso 1 1 calc R .
C12 C 0.15634(18) 0.9238(4) 0.9729(2) 0.0716(17) Uani 1 1 d . .
H12A H 0.1475 0.9574 0.9870 0.086 Uiso 1 1 calc R .
H12B H 0.1333 0.9116 0.9429 0.086 Uiso 1 1 calc R .
C13 C 0.19270(18) 0.7835(4) 1.1139(2) 0.0663(16) Uani 1 1 d . .
C14 C 0.17130(15) 0.8534(3) 1.00121(18) 0.0603(14) Uani 1 1 d . .
C15 C 0.17323(16) 0.8478(3) 1.04109(19) 0.0626(15) Uani 1 1 d . .
C16 C 0.19055(16) 0.7867(3) 1.07139(18) 0.0608(14) Uani 1 1 d . .
C17 C 0.20551(15) 0.7281(3) 1.05907(18) 0.0603(14) Uani 1 1 d . .
H17 H 0.2179 0.6883 1.0788 0.072 Uiso 1 1 calc R .
C18 C 0.20193(16) 0.7292(3) 1.01690(19) 0.0589(14) Uani 1 1 d . .
C19 C 0.18452(16) 0.7913(3) 0.9878(2) 0.0646(15) Uani 1 1 d . .
C20 C 0.18022(18) 0.7893(4) 0.9452(2) 0.0711(16) Uani 1 1 d . .
H20 H 0.1687 0.8289 0.9252 0.085 Uiso 1 1 calc R .
C21 C 0.1934(2) 0.7281(4) 0.9335(2) 0.0796(19) Uani 1 1 d . .
H21 H 0.1896 0.7269 0.9050 0.095 Uiso 1 1 calc R .
C22 C 0.2118(2) 0.6691(4) 0.9624(2) 0.0823(19) Uani 1 1 d . .
H22 H 0.2214 0.6296 0.9543 0.099 Uiso 1 1 calc R .
C23 C 0.21572(18) 0.6700(4) 1.0037(2) 0.0706(16) Uani 1 1 d . .
H23 H 0.2279 0.6302 1.0234 0.085 Uiso 1 1 calc R .
C24 C 0.1351(2) 0.6401(5) 1.1322(2) 0.095(2) Uani 1 1 d U .
C25 C 0.02563(17) 0.6385(3) 1.0395(2) 0.0670(16) Uani 1 1 d . .
C26 C 0.06491(17) 0.6232(4) 1.0637(2) 0.0750(18) Uani 1 1 d . .
C27 C 0.09228(19) 0.6542(4) 1.1073(2) 0.0770(18) Uani 1 1 d . .
C28 C 0.07752(19) 0.6989(4) 1.1244(2) 0.091(2) Uani 1 1 d . .
H28 H 0.0951 0.7215 1.1523 0.110 Uiso 1 1 calc R .
C29 C 0.0354(2) 0.7139(4) 1.1016(3) 0.092(2) Uani 1 1 d . .
C30 C 0.01063(19) 0.6814(4) 1.0598(2) 0.0801(19) Uani 1 1 d . .
C31 C -0.0311(2) 0.6946(4) 1.0370(3) 0.093(2) Uani 1 1 d . .
H31 H -0.0488 0.6748 1.0082 0.112 Uiso 1 1 calc R .
C32 C -0.0449(2) 0.7357(6) 1.0571(3) 0.127(3) Uani 1 1 d . .
H32 H -0.0722 0.7402 1.0434 0.152 Uiso 1 1 calc R .
C33 C -0.0196(3) 0.7705(5) 1.0969(4) 0.130(3) Uani 1 1 d . .
H33 H -0.0299 0.8034 1.1080 0.156 Uiso 1 1 calc R .
C34 C 0.0208(2) 0.7591(6) 1.1215(3) 0.122(3) Uani 1 1 d . .
H34 H 0.0377 0.7802 1.1501 0.147 Uiso 1 1 calc R .
C35 C -0.00223(18) 0.6126(4) 0.9894(2) 0.0784(18) Uani 1 1 d . .
H35A H 0.0130 0.5810 0.9823 0.094 Uiso 1 1 calc R .
H35B H -0.0232 0.5825 0.9871 0.094 Uiso 1 1 calc R .
C36 C -0.1250(2) 0.7498(5) 0.8708(3) 0.103(3) Uani 1 1 d . .
C37 C -0.02124(19) 0.6710(4) 0.9541(2) 0.0805(19) Uani 1 1 d . .
C38 C -0.06140(19) 0.6803(4) 0.9291(2) 0.086(2) Uani 1 1 d . .
C39 C -0.0806(2) 0.7415(4) 0.8988(3) 0.096(2) Uani 1 1 d . .
C40 C -0.0578(2) 0.7904(5) 0.8936(3) 0.117(3) Uani 1 1 d . .
H40 H -0.0698 0.8308 0.8745 0.141 Uiso 1 1 calc R .
C41 C -0.0151(2) 0.7803(5) 0.9175(3) 0.106(3) Uani 1 1 d . .
C42 C 0.0021(2) 0.7193(4) 0.9474(3) 0.092(2) Uani 1 1 d . .
C43 C 0.0451(2) 0.7154(5) 0.9714(3) 0.102(2) Uani 1 1 d . .
H43 H 0.0585 0.6757 0.9908 0.123 Uiso 1 1 calc R .
C44 C 0.0664(3) 0.7684(6) 0.9665(4) 0.134(4) Uani 1 1 d . .
H44 H 0.0941 0.7658 0.9839 0.161 Uiso 1 1 calc R .
C45 C 0.0478(3) 0.8247(7) 0.9366(4) 0.142(4) Uani 1 1 d . .
H45 H 0.0628 0.8591 0.9328 0.171 Uiso 1 1 calc R .
C46 C 0.0078(3) 0.8311(6) 0.9123(4) 0.143(4) Uani 1 1 d . .
H46 H -0.0046 0.8701 0.8920 0.171 Uiso 1 1 calc R .
C47 C 0.11769(17) 1.1131(3) 0.75543(19) 0.0615(14) Uani 1 1 d . .
C48 C 0.01598(16) 1.1663(3) 0.7279(2) 0.0638(15) Uani 1 1 d . .
C49 C 0.05729(16) 1.1663(4) 0.7474(2) 0.0668(15) Uani 1 1 d . .
C50 C 0.07468(15) 1.1176(3) 0.73185(19) 0.0592(14) Uani 1 1 d . .
C51 C 0.05062(15) 1.0712(3) 0.69525(18) 0.0624(15) Uani 1 1 d . .
H51 H 0.0621 1.0393 0.6851 0.075 Uiso 1 1 calc R .
C52 C 0.00850(19) 1.0719(4) 0.6731(2) 0.0801(19) Uani 1 1 d . .
C53 C -0.00806(18) 1.1213(4) 0.6913(2) 0.0741(17) Uani 1 1 d . .
C54 C -0.05148(17) 1.1204(4) 0.6668(2) 0.0789(19) Uani 1 1 d . .
H54 H -0.0642 1.1512 0.6760 0.095 Uiso 1 1 calc R .
C55 C -0.0733(2) 1.0745(5) 0.6305(3) 0.104(3) Uani 1 1 d . .
H55 H -0.1009 1.0747 0.6150 0.125 Uiso 1 1 calc R .
C56 C -0.0559(2) 1.0286(6) 0.6166(3) 0.117(3) Uani 1 1 d . .
H56 H -0.0719 0.9971 0.5922 0.141 Uiso 1 1 calc R .
C57 C -0.0169(2) 1.0268(5) 0.6363(2) 0.097(2) Uani 1 1 d . .
H57 H -0.0062 0.9947 0.6252 0.116 Uiso 1 1 calc R .
C58 C 0.0000 1.2127(6) 0.7500 0.084(3) Uani 1 2 d S .
H58A H -0.0211 1.2442 0.7271 0.101 Uiso 0.50 1 calc PR .
H58B H 0.0211 1.2442 0.7729 0.101 Uiso 0.50 1 calc PR .
C59 C 0.18951(15) 0.9339(3) 0.73687(18) 0.0574(13) Uani 1 1 d . .
C60 C 0.24306(15) 0.9341(3) 0.80334(17) 0.0573(13) Uani 1 1 d . .
C61 C 0.25037(15) 1.1843(3) 0.81060(18) 0.0566(13) Uani 1 1 d . .
C62 C 0.20313(16) 1.1772(3) 0.74101(17) 0.0591(14) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 N6 106.81(17) . .
O1 Zn1 N1 105.18(17) . .
N6 Zn1 N1 105.57(19) . .
O1 Zn1 O14 132.74(15) . .
N6 Zn1 O14 105.26(16) . .
N1 Zn1 O14 98.48(17) . .
N7 Zn2 O4 119.8(2) 6_576 .
N7 Zn2 N3 111.84(18) 6_576 7_567
O4 Zn2 N3 101.29(19) . 7_567
N7 Zn2 O7 101.22(19) 6_576 .
O4 Zn2 O7 105.05(19) . .
N3 Zn2 O7 118.4(2) 7_567 .
O16 Zn3 N8 107.0(3) . 4_546
O16 Zn3 N2 106.8(4) . .
N8 Zn3 N2 113.0(4) 4_546 .
O16 Zn3 O10 96.0(4) . 2_556
N8 Zn3 O10 133.8(5) 4_546 2_556
N2 Zn3 O10 97.1(3) . 2_556
O10 Zn3' N2 110.3(6) 2_556 .
O10 Zn3' N8 139.7(8) 2_556 4_546
N2 Zn3' N8 109.4(6) . 4_546
O10 Zn3' O16' 88.9(5) 2_556 .
N2 Zn3' O16' 87.1(5) . .
N8 Zn3' O16' 86.7(6) 4_546 .
C1 O1 Zn1 104.9(3) . .
C13 O4 Zn2 124.9(4) . .
C24 O7 Zn2 123.8(5) . .
C36 O10 Zn3' 114.3(7) . 2_556
C36 O10 Zn3 112.1(6) . 2_556
Zn3' O10 Zn3 10.4(5) 2_556 2_556
C47 O14 Zn1 103.4(3) . .
C59 N1 C60 102.0(5) . .
C59 N1 Zn1 131.1(4) . .
C60 N1 Zn1 126.5(4) . .
C59 N2 N3 105.7(4) . .
C59 N2 Zn3' 125.6(5) . .
N3 N2 Zn3' 126.0(5) . .
C59 N2 Zn3 131.0(4) . .
N3 N2 Zn3 123.2(4) . .
C60 N3 N2 106.2(4) . .
C60 N3 Zn2 129.7(4) . 7_567
N2 N3 Zn2 123.0(3) . 7_567
C61 N6 C62 101.5(4) . .
C61 N6 Zn1 132.5(4) . .
C62 N6 Zn1 125.9(4) . .
C62 N7 N8 103.7(4) . .
C62 N7 Zn2 128.8(4) . 6_575
N8 N7 Zn2 126.1(3) . 6_575
C61 N8 N7 106.2(4) . .
C61 N8 Zn3 131.5(4) . 4_556
N7 N8 Zn3 122.0(4) . 4_556
C61 N8 Zn3' 135.4(5) . 4_556
N7 N8 Zn3' 117.8(5) . 4_556
O2 C1 O1 122.2(5) . .
O2 C1 C4 119.5(6) . .
O1 C1 C4 118.3(5) . .
C7 C2 C3 120.1(6) . .
C7 C2 C12 122.0(5) . .
C3 C2 C12 117.9(5) . .
O3 C3 C4 119.3(5) . .
O3 C3 C2 119.6(6) . .
C4 C3 C2 121.1(6) . .
C5 C4 C3 119.8(5) . .
C5 C4 C1 119.5(5) . .
C3 C4 C1 120.7(5) . .
C4 C5 C6 120.1(6) . .
C11 C6 C5 121.3(6) . .
C11 C6 C7 119.1(6) . .
C5 C6 C7 119.6(6) . .
C2 C7 C8 125.2(6) . .
C2 C7 C6 119.3(5) . .
C8 C7 C6 115.3(6) . .
C9 C8 C7 123.9(7) . .
C8 C9 C10 120.4(7) . .
C11 C10 C9 118.1(8) . .
C10 C11 C6 122.7(8) . .
C14 C12 C2 115.8(5) . .
O5 C13 O4 122.9(6) . .
O5 C13 C16 121.2(5) . .
O4 C13 C16 115.9(5) . .
C15 C14 C19 117.6(6) . .
C15 C14 C12 120.7(5) . .
C19 C14 C12 121.7(5) . .
O6 C15 C14 117.8(5) . .
O6 C15 C16 118.5(5) . .
C14 C15 C16 123.6(5) . .
C17 C16 C15 118.0(5) . .
C17 C16 C13 120.1(5) . .
C15 C16 C13 121.8(5) . .
C16 C17 C18 120.5(5) . .
C23 C18 C17 120.9(6) . .
C23 C18 C19 119.5(5) . .
C17 C18 C19 119.6(5) . .
C20 C19 C18 117.9(6) . .
C20 C19 C14 121.5(6) . .
C18 C19 C14 120.5(5) . .
C21 C20 C19 119.7(6) . .
C22 C21 C20 122.5(6) . .
C21 C22 C23 118.2(7) . .
C22 C23 C18 122.0(6) . .
O8 C24 O7 121.4(7) . .
O8 C24 C27 120.7(6) . .
O7 C24 C27 117.1(6) . .
C26 C25 C30 118.7(6) . .
C26 C25 C35 120.9(6) . .
C30 C25 C35 120.4(5) . .
C25 C26 O9 119.2(6) . .
C25 C26 C27 122.6(6) . .
O9 C26 C27 118.1(5) . .
C28 C27 C26 117.2(6) . .
C28 C27 C24 120.8(6) . .
C26 C27 C24 122.0(6) . .
C27 C28 C29 123.0(7) . .
C30 C29 C34 122.0(7) . .
C30 C29 C28 116.6(7) . .
C34 C29 C28 121.5(7) . .
C29 C30 C25 121.5(6) . .
C29 C30 C31 117.4(7) . .
C25 C30 C31 121.0(6) . .
C32 C31 C30 120.1(7) . .
C31 C32 C33 120.8(8) . .
C32 C33 C34 122.3(9) . .
C33 C34 C29 116.9(8) . .
C37 C35 C25 116.8(6) . .
O10 C36 O11 121.3(7) . .
O10 C36 C39 118.0(7) . .
O11 C36 C39 120.4(6) . .
C38 C37 C42 119.2(7) . .
C38 C37 C35 120.4(6) . .
C42 C37 C35 120.4(6) . .
O12 C38 C37 118.7(6) . .
O12 C38 C39 119.1(6) . .
C37 C38 C39 122.2(7) . .
C40 C39 C38 118.6(7) . .
C40 C39 C36 119.9(7) . .
C38 C39 C36 121.4(7) . .
C39 C40 C41 121.0(8) . .
C46 C41 C42 121.8(8) . .
C46 C41 C40 120.3(8) . .
C42 C41 C40 117.8(8) . .
C37 C42 C41 121.0(7) . .
C37 C42 C43 124.8(7) . .
C41 C42 C43 114.1(7) . .
C44 C43 C42 121.7(8) . .
C45 C44 C43 120.9(9) . .
C46 C45 C44 120.5(10) . .
C45 C46 C41 120.7(10) . .
O13 C47 O14 118.2(5) . .
O13 C47 C50 121.9(5) . .
O14 C47 C50 119.8(5) . .
C53 C48 C49 118.9(6) . .
C53 C48 C58 122.3(5) . .
C49 C48 C58 118.6(5) . .
O15 C49 C48 118.2(6) . .
O15 C49 C50 120.4(5) . .
C48 C49 C50 121.4(5) . .
C51 C50 C49 119.9(5) . .
C51 C50 C47 119.6(5) . .
C49 C50 C47 120.5(5) . .
C50 C51 C52 120.6(6) . .
C57 C52 C51 122.8(7) . .
C57 C52 C53 119.5(6) . .
C51 C52 C53 117.7(6) . .
C48 C53 C54 123.3(6) . .
C48 C53 C52 121.4(6) . .
C54 C53 C52 115.2(6) . .
C55 C54 C53 119.8(7) . .
C56 C55 C54 121.7(7) . .
C57 C56 C55 122.4(8) . .
C56 C57 C52 121.4(8) . .
C48 C58 C48 112.7(8) . 2_556
N2 C59 N1 112.9(5) . .
N2 C59 N5 124.3(5) . .
N1 C59 N5 122.6(5) . .
N3 C60 N4 123.7(5) . .
N3 C60 N1 113.1(5) . .
N4 C60 N1 123.1(5) . .
N8 C61 N6 113.7(5) . .
N8 C61 N9 123.5(5) . .
N6 C61 N9 122.6(5) . .
N7 C62 N10 122.5(5) . .
N7 C62 N6 114.8(5) . .
N10 C62 N6 122.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.992(4) .
Zn1 N6 1.996(4) .
Zn1 N1 2.011(5) .
Zn1 O14 2.013(3) .
Zn2 N7 1.950(5) 6_576
Zn2 O4 1.961(4) .
Zn2 N3 1.969(4) 7_567
Zn2 O7 1.975(4) .
Zn3 O16 1.912(9) .
Zn3 N8 1.912(8) 4_546
Zn3 N2 2.022(8) .
Zn3 O10 2.098(8) 2_556
Zn3' O10 1.837(12) 2_556
Zn3' N2 1.926(14) .
Zn3' N8 2.092(12) 4_546
Zn3' O16' 2.374(16) .
O1 C1 1.285(7) .
O2 C1 1.243(7) .
O3 C3 1.356(7) .
O4 C13 1.282(7) .
O5 C13 1.242(7) .
O6 C15 1.367(7) .
O7 C24 1.289(8) .
O8 C24 1.239(8) .
O9 C26 1.394(7) .
O10 C36 1.241(8) .
O10 Zn3' 1.837(12) 2_556
O10 Zn3 2.098(8) 2_556
O11 C36 1.275(9) .
O12 C38 1.350(7) .
O13 C47 1.236(6) .
O14 C47 1.297(6) .
O15 C49 1.351(7) .
N1 C59 1.359(7) .
N1 C60 1.381(6) .
N2 C59 1.311(7) .
N2 N3 1.415(5) .
N3 C60 1.288(7) .
N3 Zn2 1.969(4) 7_567
N4 C60 1.347(7) .
N5 C59 1.362(7) .
N6 C61 1.345(6) .
N6 C62 1.387(6) .
N7 C62 1.299(7) .
N7 N8 1.440(5) .
N7 Zn2 1.950(5) 6_575
N8 C61 1.314(6) .
N8 Zn3 1.912(8) 4_556
N8 Zn3' 2.092(12) 4_556
N9 C61 1.372(6) .
N10 C62 1.357(7) .
C1 C4 1.494(8) .
C2 C7 1.370(8) .
C2 C3 1.416(8) .
C2 C12 1.527(8) .
C3 C4 1.415(8) .
C4 C5 1.375(7) .
C5 C6 1.425(8) .
C6 C11 1.409(9) .
C6 C7 1.454(8) .
C7 C8 1.393(8) .
C8 C9 1.359(9) .
C9 C10 1.411(10) .
C10 C11 1.354(9) .
C12 C14 1.522(8) .
C13 C16 1.457(8) .
C14 C15 1.372(7) .
C14 C19 1.436(8) .
C15 C16 1.424(8) .
C16 C17 1.406(8) .
C17 C18 1.415(7) .
C18 C23 1.403(8) .
C18 C19 1.419(8) .
C19 C20 1.417(8) .
C20 C21 1.389(9) .
C21 C22 1.376(9) .
C22 C23 1.377(8) .
C24 C27 1.462(9) .
C25 C26 1.347(8) .
C25 C30 1.407(8) .
C25 C35 1.549(8) .
C26 C27 1.418(8) .
C27 C28 1.335(9) .
C28 C29 1.446(9) .
C29 C30 1.371(9) .
C29 C34 1.409(10) .
C30 C31 1.428(9) .
C31 C32 1.346(10) .
C32 C33 1.348(11) .
C33 C34 1.372(11) .
C35 C37 1.483(9) .
C36 C39 1.498(10) .
C37 C38 1.359(8) .
C37 C42 1.402(10) .
C38 C39 1.434(9) .
C39 C40 1.361(10) .
C40 C41 1.448(10) .
C41 C46 1.390(11) .
C41 C42 1.414(10) .
C42 C43 1.448(10) .
C43 C44 1.366(11) .
C44 C45 1.354(13) .
C45 C46 1.350(12) .
C47 C50 1.452(7) .
C48 C53 1.373(8) .
C48 C49 1.407(7) .
C48 C58 1.515(8) .
C49 C50 1.415(8) .
C50 C51 1.387(7) .
C51 C52 1.424(8) .
C52 C57 1.388(9) .
C52 C53 1.463(9) .
C53 C54 1.462(8) .
C54 C55 1.362(10) .
C55 C56 1.348(11) .
C56 C57 1.322(10) .
C58 C48 1.515(8) 2_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.005 -0.019 -0.008 11875.1 2707.8
