#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:42:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/07/7230754.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_7230754
loop_
_publ_author_name
'Wang, Jun-Jie'
'Zhang, You-Juan'
'Chen, Yan'
'Si, Pan-Pan'
'Pan, Ya-Ya'
'Yang, Jie'
'Fan, Rui-Yang'
'Li, Zhao-Yang'
_publ_section_title
;
 Three new Zn-based metal--organic frameworks exhibiting selective
 fluorescence sensing and photocatalytic activity
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3877
_journal_paper_doi               10.1039/C8CE00598B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C72 H48 N14 O34 Zn5'
_chemical_formula_weight         1980.09
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-22 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.931(3)
_cell_length_b                   27.071(5)
_cell_length_c                   13.699(3)
_cell_measurement_reflns_used    3353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.26
_cell_volume                     4228(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42212
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         20437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                9644
_reflns_number_total             20437
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c8ce00598b2.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
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230754--7230756.cif.
;
_cod_original_cell_volume        4228.1(15)
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               7230754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 -0.17852(7) 0.26978(3) -0.23797(7) 0.0426(2) Uani 1 1 d .
Zn2 Zn -0.11760(7) -0.04020(3) -0.20418(8) 0.0430(2) Uani 1 1 d .
Zn3 Zn 1.06381(8) -0.05478(3) 0.39739(8) 0.0460(3) Uani 1 1 d .
Zn4 Zn -0.99033(7) 0.27281(3) -0.63337(8) 0.0482(2) Uani 1 1 d .
Zn5 Zn 0.77938(10) 0.60241(3) 0.26740(9) 0.0577(3) Uani 1 1 d .
O1 O -0.2846(5) 0.3261(2) -0.2769(5) 0.0546(16) Uani 1 1 d .
O1W O -0.1482(5) 0.2597(2) -0.3643(5) 0.0646(17) Uani 1 1 d .
H1WA H -0.1752 0.2867 -0.3987 0.097 Uiso 1 1 d R
H1WB H -0.0914 0.2404 -0.3512 0.097 Uiso 1 1 d R
O2 O -0.4100(5) 0.2661(2) -0.3635(5) 0.0640(16) Uani 1 1 d .
O2W O -0.0875(5) -0.0279(2) -0.3312(5) 0.0648(17) Uani 1 1 d .
H2WA H -0.0228 -0.0367 -0.3280 0.097 Uiso 1 1 d R
H2WB H -0.1395 -0.0139 -0.3891 0.097 Uiso 1 1 d R
O3 O -0.8346(5) 0.3020(2) -0.5618(6) 0.070(2) Uani 1 1 d .
O4 O -0.8989(5) 0.3797(3) -0.5855(6) 0.074(2) Uani 1 1 d .
O5 O -0.6116(7) 0.5074(3) -0.3701(9) 0.131(4) Uani 1 1 d .
O6 O -0.4324(7) 0.4906(3) -0.2792(8) 0.122(3) Uani 1 1 d .
O7 O -0.1763(5) 0.20370(18) -0.1796(5) 0.0563(16) Uani 1 1 d .
O8 O -0.2343(5) 0.2442(2) -0.0715(6) 0.0666(18) Uani 1 1 d .
O9 O -0.1245(5) 0.02451(19) -0.1447(5) 0.0556(16) Uani 1 1 d .
O10 O -0.1873(5) -0.01838(19) -0.0471(5) 0.0576(16) Uani 1 1 d .
O11 O -0.3640(11) 0.0683(4) 0.1509(10) 0.148(5) Uani 1 1 d .
O12 O -0.3825(10) 0.1488(5) 0.1344(10) 0.153(4) Uani 1 1 d .
O13 O 1.0444(5) 0.0071(2) 0.3226(7) 0.082(2) Uani 1 1 d .
O14 O 1.0928(8) -0.0268(3) 0.2042(7) 0.108(3) Uani 1 1 d .
O15 O 0.9160(8) 0.1723(3) 0.2856(7) 0.109(3) Uani 1 1 d .
O16 O 1.0249(6) 0.2275(3) 0.2559(8) 0.120(4) Uani 1 1 d .
O17 O 1.2228(9) 0.1728(3) 0.0412(8) 0.123(3) Uani 1 1 d .
O18 O 1.2876(9) 0.0948(4) 0.0701(9) 0.149(5) Uani 1 1 d .
O19 O 1.2294(5) -0.0737(3) 0.4696(5) 0.0695(18) Uani 1 1 d .
O20 O 1.1637(5) -0.1502(2) 0.4522(5) 0.0650(18) Uani 1 1 d .
O21 O 1.6485(5) -0.0355(2) 0.6644(5) 0.0595(16) Uani 1 1 d .
O22 O 1.7752(5) -0.0956(2) 0.7503(5) 0.0595(16) Uani 1 1 d .
O23 O 1.6360(7) -0.2640(3) 0.7302(8) 0.112(3) Uani 1 1 d .
O24 O 1.4550(7) -0.2777(3) 0.6652(8) 0.109(3) Uani 1 1 d .
O25 O 1.0483(5) -0.0330(2) 0.5293(5) 0.0606(16) Uani 1 1 d .
O26 O 1.1033(6) 0.0168(4) 0.6695(7) 0.129(4) Uani 1 1 d .
O27 O -1.0065(6) 0.2484(3) -0.5066(6) 0.087(2) Uani 1 1 d .
O28 O -0.9459(7) 0.2238(4) -0.3365(6) 0.109(3) Uani 1 1 d .
O29 O 0.8589(7) 0.6166(3) 0.4270(6) 0.100(2) Uani 1 1 d .
O30 O 0.6995(9) 0.6048(4) 0.4465(7) 0.117(3) Uani 1 1 d .
O31 O 0.8631(7) 0.6069(3) 0.1833(6) 0.081(2) Uani 1 1 d .
O32 O 1.0500(9) 0.6059(4) 0.3165(8) 0.131(3) Uani 1 1 d .
N1 N -0.5311(8) 0.4791(3) -0.3392(8) 0.080(3) Uani 1 1 d .
N2 N -0.3559(9) 0.1096(6) 0.1137(9) 0.112(4) Uani 1 1 d .
N3 N -0.0237(5) 0.3021(2) -0.1281(5) 0.0377(15) Uani 1 1 d .
N4 N 0.6479(6) 0.5510(2) 0.1963(6) 0.0454(17) Uani 1 1 d .
N5 N 0.8514(6) 0.3057(2) 0.2815(5) 0.0426(16) Uani 1 1 d .
N6 N 0.3453(5) 0.4098(2) 0.0712(5) 0.0345(14) Uani 1 1 d .
H6A H 0.2964 0.4337 0.0568 0.041 Uiso 1 1 calc R
N7 N 0.4114(5) 0.3341(2) 0.0866(5) 0.0352(15) Uani 1 1 d .
H7B H 0.4140 0.3024 0.0828 0.042 Uiso 1 1 calc R
N8 N 0.0333(5) -0.0738(2) -0.0942(5) 0.0396(16) Uani 1 1 d .
N9 N 0.9077(5) -0.0884(2) 0.3127(5) 0.0374(15) Uani 1 1 d .
N10 N 0.6735(6) -0.3336(2) 0.2090(6) 0.0440(17) Uani 1 1 d .
N11 N 0.4663(5) -0.1110(2) 0.1135(5) 0.0330(14) Uani 1 1 d .
H11B H 0.4711 -0.0794 0.1123 0.040 Uiso 1 1 calc R
N12 N 0.3955(5) -0.1855(2) 0.0967(5) 0.0335(14) Uani 1 1 d .
H12A H 0.3454 -0.2090 0.0814 0.040 Uiso 1 1 calc R
N13 N 1.2284(10) 0.1283(5) 0.0748(8) 0.112(4) Uani 1 1 d .
N14 N 1.5344(9) -0.2498(3) 0.6836(8) 0.074(2) Uani 1 1 d .
C1 C -0.3874(7) 0.3096(3) -0.3365(7) 0.046(2) Uani 1 1 d .
C2 C -0.4856(6) 0.3467(3) -0.3749(6) 0.0378(19) Uani 1 1 d .
C3 C -0.6025(6) 0.3308(3) -0.4386(6) 0.0396(19) Uani 1 1 d .
H3A H -0.6186 0.2976 -0.4579 0.047 Uiso 1 1 calc R
C4 C -0.6934(7) 0.3646(3) -0.4723(7) 0.047(2) Uani 1 1 d .
C5 C -0.6700(7) 0.4131(3) -0.4425(7) 0.048(2) Uani 1 1 d .
H5A H -0.7303 0.4362 -0.4674 0.057 Uiso 1 1 calc R
C6 C -0.5580(7) 0.4269(3) -0.3762(7) 0.051(2) Uani 1 1 d .
C7 C -0.4651(7) 0.3947(3) -0.3447(6) 0.0399(19) Uani 1 1 d .
H7A H -0.3886 0.4059 -0.3028 0.048 Uiso 1 1 calc R
C8 C -0.8195(7) 0.3475(4) -0.5476(7) 0.052(2) Uani 1 1 d .
C9 C -0.2118(6) 0.2055(3) -0.1084(7) 0.042(2) Uani 1 1 d .
C10 C -0.2300(6) 0.1570(2) -0.0612(7) 0.042(2) Uani 1 1 d .
C11 C -0.1952(6) 0.1134(2) -0.0917(6) 0.0336(16) Uani 1 1 d .
H11A H -0.1634 0.1150 -0.1400 0.040 Uiso 1 1 calc R
C12 C -0.2069(6) 0.0685(3) -0.0522(6) 0.0414(18) Uani 1 1 d .
C13 C -0.2595(7) 0.0672(3) 0.0179(7) 0.057(2) Uani 1 1 d .
H13A H -0.2697 0.0375 0.0467 0.069 Uiso 1 1 calc R
C14 C -0.2958(9) 0.1121(4) 0.0420(7) 0.067(3) Uani 1 1 d .
C15 C -0.2842(8) 0.1554(3) 0.0048(8) 0.061(3) Uani 1 1 d .
H15A H -0.3117 0.1841 0.0223 0.074 Uiso 1 1 calc R
C16 C -0.1707(6) 0.0213(3) -0.0824(7) 0.044(2) Uani 1 1 d .
C17 C 0.0691(6) 0.2740(3) -0.0641(7) 0.050(2) Uani 1 1 d .
H17A H 0.0569 0.2402 -0.0620 0.059 Uiso 1 1 calc R
C18 C 0.1800(7) 0.2914(3) -0.0019(7) 0.043(2) Uani 1 1 d .
H18A H 0.2419 0.2703 0.0398 0.051 Uiso 1 1 calc R
C19 C 0.1970(6) 0.3416(3) -0.0030(6) 0.0324(17) Uani 1 1 d .
C20 C 0.1010(6) 0.3717(3) -0.0652(6) 0.0321(17) Uani 1 1 d .
H20A H 0.1106 0.4058 -0.0645 0.038 Uiso 1 1 calc R
C21 C -0.0062(6) 0.3516(3) -0.1266(6) 0.0355(18) Uani 1 1 d .
H21A H -0.0695 0.3721 -0.1688 0.043 Uiso 1 1 calc R
C22 C 0.3183(6) 0.3609(2) 0.0540(6) 0.0293(16) Uani 1 1 d .
C23 C 0.5053(6) 0.3659(2) 0.1284(6) 0.0337(17) Uani 1 1 d .
C24 C 0.6258(6) 0.3463(2) 0.1766(6) 0.0312(17) Uani 1 1 d .
C25 C 0.6470(7) 0.2973(3) 0.1677(6) 0.0410(19) Uani 1 1 d .
H25A H 0.5844 0.2765 0.1255 0.049 Uiso 1 1 calc R
C26 C 0.7578(7) 0.2785(3) 0.2196(7) 0.047(2) Uani 1 1 d .
H26A H 0.7683 0.2450 0.2112 0.056 Uiso 1 1 calc R
C27 C 0.8327(7) 0.3544(3) 0.2951(7) 0.048(2) Uani 1 1 d .
H27A H 0.8965 0.3742 0.3397 0.058 Uiso 1 1 calc R
C28 C 0.7219(7) 0.3749(3) 0.2445(6) 0.0400(19) Uani 1 1 d .
H28A H 0.7118 0.4080 0.2560 0.048 Uiso 1 1 calc R
C29 C 0.4649(6) 0.4139(2) 0.1158(6) 0.0315(17) Uani 1 1 d .
C30 C 0.5213(6) 0.4631(3) 0.1402(6) 0.0364(17) Uani 1 1 d .
C31 C 0.5935(7) 0.4756(3) 0.0927(7) 0.049(2) Uani 1 1 d .
H31A H 0.5996 0.4547 0.0419 0.059 Uiso 1 1 calc R
C32 C 0.6544(7) 0.5190(3) 0.1229(7) 0.056(2) Uani 1 1 d .
H32A H 0.7024 0.5271 0.0918 0.067 Uiso 1 1 calc R
C33 C 0.5733(8) 0.5383(3) 0.2329(7) 0.053(2) Uani 1 1 d .
H33A H 0.5637 0.5602 0.2803 0.064 Uiso 1 1 calc R
C34 C 0.5109(6) 0.4967(3) 0.2073(6) 0.0440(19) Uani 1 1 d .
H34A H 0.4598 0.4908 0.2361 0.053 Uiso 1 1 calc R
C35 C 0.0491(7) -0.1213(3) -0.0999(7) 0.043(2) Uani 1 1 d .
H35A H -0.0152 -0.1401 -0.1476 0.052 Uiso 1 1 calc R
C36 C 0.1550(7) -0.1455(3) -0.0397(6) 0.0398(19) Uani 1 1 d .
H36A H 0.1604 -0.1796 -0.0443 0.048 Uiso 1 1 calc R
C37 C 0.2533(7) -0.1174(3) 0.0279(6) 0.0367(18) Uani 1 1 d .
C38 C 0.2338(6) -0.0673(3) 0.0337(6) 0.0414(19) Uani 1 1 d .
H38A H 0.2962 -0.0471 0.0795 0.050 Uiso 1 1 calc R
C39 C 0.1255(7) -0.0470(3) -0.0261(7) 0.049(2) Uani 1 1 d .
H39A H 0.1156 -0.0134 -0.0191 0.058 Uiso 1 1 calc R
C40 C 0.3705(6) -0.1365(2) 0.0805(6) 0.0292(16) Uani 1 1 d .
C41 C 0.5140(6) -0.1909(3) 0.1415(6) 0.0308(16) Uani 1 1 d .
C42 C 0.5663(6) -0.2406(2) 0.1598(6) 0.0345(17) Uani 1 1 d .
C43 C 0.5447(7) -0.2753(3) 0.2267(7) 0.055(2) Uani 1 1 d .
H43A H 0.4937 -0.2679 0.2550 0.066 Uiso 1 1 calc R
C44 C 0.6023(8) -0.3207(3) 0.2482(9) 0.063(3) Uani 1 1 d .
H44A H 0.5897 -0.3432 0.2928 0.076 Uiso 1 1 calc R
C45 C 0.6905(8) -0.3015(3) 0.1434(7) 0.053(2) Uani 1 1 d .
H45A H 0.7381 -0.3107 0.1126 0.064 Uiso 1 1 calc R
C46 C 0.6393(7) -0.2553(3) 0.1203(7) 0.047(2) Uani 1 1 d .
H46A H 0.6555 -0.2338 0.0764 0.056 Uiso 1 1 calc R
C47 C 0.5597(6) -0.1440(2) 0.1512(5) 0.0248(15) Uani 1 1 d .
C48 C 0.6801(6) -0.1271(3) 0.2049(6) 0.0306(17) Uani 1 1 d .
C49 C 0.7758(6) -0.1558(3) 0.2669(6) 0.043(2) Uani 1 1 d .
H49A H 0.7659 -0.1894 0.2735 0.051 Uiso 1 1 calc R
C50 C 0.8880(6) -0.1355(3) 0.3202(7) 0.043(2) Uani 1 1 d .
H50A H 0.9511 -0.1560 0.3627 0.051 Uiso 1 1 calc R
C51 C 0.8163(7) -0.0591(3) 0.2514(7) 0.053(2) Uani 1 1 d .
H51A H 0.8298 -0.0257 0.2455 0.063 Uiso 1 1 calc R
C52 C 0.7011(7) -0.0770(3) 0.1961(7) 0.044(2) Uani 1 1 d .
H52A H 0.6392 -0.0558 0.1539 0.053 Uiso 1 1 calc R
C53 C 1.0707(8) 0.0088(4) 0.2453(9) 0.068(3) Uani 1 1 d .
C54 C 1.0788(8) 0.0615(3) 0.2058(7) 0.057(2) Uani 1 1 d .
C55 C 1.0240(7) 0.0996(4) 0.2310(6) 0.061(3) Uani 1 1 d .
H55A H 0.9771 0.0925 0.2639 0.073 Uiso 1 1 calc R
C56 C 1.0377(8) 0.1469(3) 0.2085(7) 0.058(2) Uani 1 1 d .
C57 C 1.1002(8) 0.1579(3) 0.1550(8) 0.062(3) Uani 1 1 d .
H57A H 1.1086 0.1903 0.1371 0.075 Uiso 1 1 calc R
C58 C 1.1522(8) 0.1177(4) 0.1274(7) 0.058(2) Uani 1 1 d .
C59 C 1.1414(8) 0.0707(3) 0.1524(7) 0.054(2) Uani 1 1 d .
H59A H 1.1764 0.0451 0.1332 0.065 Uiso 1 1 calc R
C60 C 0.9935(10) 0.1869(5) 0.2588(12) 0.094(4) Uani 1 1 d .
C61 C 1.2428(8) -0.1206(4) 0.4864(7) 0.049(2) Uani 1 1 d .
C62 C 1.3676(7) -0.1359(3) 0.5535(6) 0.043(2) Uani 1 1 d .
C63 C 1.4605(7) -0.1025(3) 0.5909(6) 0.041(2) Uani 1 1 d .
H63A H 1.4438 -0.0694 0.5719 0.049 Uiso 1 1 calc R
C64 C 1.5753(6) -0.1161(3) 0.6545(6) 0.0369(18) Uani 1 1 d .
C65 C 1.6006(7) -0.1660(3) 0.6820(6) 0.045(2) Uani 1 1 d .
H65A H 1.6780 -0.1765 0.7225 0.054 Uiso 1 1 calc R
C66 C 1.5089(7) -0.1997(3) 0.6483(7) 0.051(2) Uani 1 1 d .
C67 C 1.3939(7) -0.1861(3) 0.5861(7) 0.048(2) Uani 1 1 d .
H67A H 1.3342 -0.2093 0.5655 0.057 Uiso 1 1 calc R
C68 C 1.6715(7) -0.0787(3) 0.6907(7) 0.045(2) Uani 1 1 d .
C69 C 1.1164(8) -0.0044(5) 0.5953(9) 0.085(3) Uani 1 1 d .
H69A H 1.1844 0.0025 0.5907 0.102 Uiso 1 1 calc R
C70 C -0.9339(10) 0.2322(4) -0.4192(10) 0.080(3) Uani 1 1 d .
H70A H -0.8607 0.2252 -0.4132 0.096 Uiso 1 1 calc R
C71 C 0.8007(15) 0.6179(7) 0.4819(11) 0.124(6) Uani 1 1 d .
H71A H 0.8392 0.6298 0.5540 0.149 Uiso 1 1 calc R
C72 C 0.9741(14) 0.6087(5) 0.2194(14) 0.107(4) Uani 1 1 d .
H72A H 0.9998 0.6126 0.1668 0.128 Uiso 1 1 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 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
O1 Zn1 O7 134.5(3) . .
O1 Zn1 O1W 105.9(2) . .
O7 Zn1 O1W 105.3(3) . .
O1 Zn1 N3 100.7(2) . .
O7 Zn1 N3 105.6(2) . .
O1W Zn1 N3 100.1(2) . .
O22 Zn2 O9 131.5(2) 1_354 .
O22 Zn2 O2W 104.8(2) 1_354 .
O9 Zn2 O2W 106.4(3) . .
O22 Zn2 N8 100.6(2) 1_354 .
O9 Zn2 N8 108.0(2) . .
O2W Zn2 N8 102.0(3) . .
O13 Zn3 O19 109.6(3) . .
O13 Zn3 O25 100.4(3) . .
O19 Zn3 O25 100.0(3) . .
O13 Zn3 N9 104.1(3) . .
O19 Zn3 N9 137.3(3) . .
O25 Zn3 N9 98.8(2) . .
O3 Zn4 O27 102.0(3) . .
O3 Zn4 N5 129.6(3) . 1_354
O27 Zn4 N5 99.1(3) . 1_354
O3 Zn4 O16 100.4(3) . 1_354
O27 Zn4 O16 123.2(4) . 1_354
N5 Zn4 O16 105.3(3) 1_354 1_354
O31 Zn5 O29 120.5(4) . .
O31 Zn5 N4 109.4(3) . .
O29 Zn5 N4 122.8(3) . .
O31 Zn5 N10 99.7(3) . 1_565
O29 Zn5 N10 99.5(3) . 1_565
N4 Zn5 N10 97.6(2) . 1_565
C1 O1 Zn1 106.8(6) . .
Zn1 O1W H1WA 99.7 . .
Zn1 O1W H1WB 114.2 . .
H1WA O1W H1WB 137.3 . .
Zn2 O2W H2WA 120.2 . .
Zn2 O2W H2WB 119.8 . .
H2WA O2W H2WB 120.0 . .
C8 O3 Zn4 121.9(6) . .
C9 O7 Zn1 109.9(5) . .
C16 O9 Zn2 110.7(5) . .
C53 O13 Zn3 117.6(7) . .
C60 O16 Zn4 112.4(11) . 1_756
C61 O19 Zn3 111.8(6) . .
C68 O22 Zn2 107.7(5) . 1_756
C69 O25 Zn3 121.3(7) . .
C70 O27 Zn4 130.2(8) . .
C71 O29 Zn5 120.7(9) . .
C72 O31 Zn5 128.1(8) . .
O6 N1 O5 123.3(9) . .
O6 N1 C6 119.1(8) . .
O5 N1 C6 117.6(8) . .
O12 N2 O11 127.6(11) . .
O12 N2 C14 114.1(14) . .
O11 N2 C14 118.1(12) . .
C17 N3 C21 117.4(6) . .
C17 N3 Zn1 120.1(5) . .
C21 N3 Zn1 122.0(5) . .
C33 N4 C32 115.2(7) . .
C33 N4 Zn5 125.7(6) . .
C32 N4 Zn5 117.1(6) . .
C26 N5 C27 117.2(7) . .
C26 N5 Zn4 119.5(5) . 1_756
C27 N5 Zn4 122.8(5) . 1_756
C22 N6 C29 107.4(5) . .
C22 N6 H6A 126.3 . .
C29 N6 H6A 126.3 . .
C22 N7 C23 106.8(6) . .
C22 N7 H7B 126.6 . .
C23 N7 H7B 126.6 . .
C35 N8 C39 117.6(7) . .
C35 N8 Zn2 121.2(5) . .
C39 N8 Zn2 120.3(5) . .
C50 N9 C51 118.6(7) . .
C50 N9 Zn3 124.9(5) . .
C51 N9 Zn3 116.3(5) . .
C44 N10 C45 118.2(7) . .
C44 N10 Zn5 121.0(6) . 1_545
C45 N10 Zn5 120.1(5) . 1_545
C40 N11 C47 107.9(6) . .
C40 N11 H11B 126.0 . .
C47 N11 H11B 126.0 . .
C40 N12 C41 107.9(6) . .
C40 N12 H12A 126.1 . .
C41 N12 H12A 126.1 . .
O18 N13 O17 128.1(13) . .
O18 N13 C58 117.3(10) . .
O17 N13 C58 114.6(12) . .
O24 N14 O23 120.8(9) . .
O24 N14 C66 119.3(9) . .
O23 N14 C66 119.8(9) . .
O2 C1 O1 124.1(8) . .
O2 C1 C2 119.5(8) . .
O1 C1 C2 116.4(8) . .
C7 C2 C3 118.8(7) . .
C7 C2 C1 121.5(7) . .
C3 C2 C1 119.6(7) . .
C4 C3 C2 119.8(7) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 120.1(7) . .
C5 C4 C8 120.5(8) . .
C3 C4 C8 119.3(8) . .
C6 C5 C4 119.0(8) . .
C6 C5 H5A 120.5 . .
C4 C5 H5A 120.5 . .
C5 C6 C7 122.3(8) . .
C5 C6 N1 119.8(8) . .
C7 C6 N1 117.8(8) . .
C2 C7 C6 119.8(7) . .
C2 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
O3 C8 O4 125.6(8) . .
O3 C8 C4 116.2(8) . .
O4 C8 C4 118.1(9) . .
O8 C9 O7 125.7(8) . .
O8 C9 C10 115.7(8) . .
O7 C9 C10 118.6(7) . .
C15 C10 C11 120.3(7) . .
C15 C10 C9 122.0(7) . .
C11 C10 C9 117.6(7) . .
C12 C11 C10 121.5(7) . .
C12 C11 H11A 119.3 . .
C10 C11 H11A 119.3 . .
C11 C12 C13 118.0(7) . .
C11 C12 C16 123.1(7) . .
C13 C12 C16 118.9(7) . .
C14 C13 C12 117.4(8) . .
C14 C13 H13A 121.3 . .
C12 C13 H13A 121.3 . .
C15 C14 C13 124.9(8) . .
C15 C14 N2 118.6(11) . .
C13 C14 N2 116.5(10) . .
C14 C15 C10 117.9(9) . .
C14 C15 H15A 121.1 . .
C10 C15 H15A 121.1 . .
O10 C16 O9 123.5(8) . .
O10 C16 C12 120.1(8) . .
O9 C16 C12 116.4(7) . .
N3 C17 C18 124.4(8) . .
N3 C17 H17A 117.8 . .
C18 C17 H17A 117.8 . .
C17 C18 C19 117.6(7) . .
C17 C18 H18A 121.2 . .
C19 C18 H18A 121.2 . .
C18 C19 C20 119.0(6) . .
C18 C19 C22 118.6(6) . .
C20 C19 C22 122.2(6) . .
C21 C20 C19 120.0(7) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 N3 121.5(7) . .
C20 C21 H21A 119.2 . .
N3 C21 H21A 119.2 . .
N7 C22 N6 111.4(6) . .
N7 C22 C19 124.6(6) . .
N6 C22 C19 123.8(6) . .
N7 C23 C29 109.2(6) . .
N7 C23 C24 120.1(6) . .
C29 C23 C24 130.7(6) . .
C25 C24 C28 116.5(7) . .
C25 C24 C23 121.4(6) . .
C28 C24 C23 121.6(6) . .
C26 C25 C24 121.4(7) . .
C26 C25 H25A 119.3 . .
C24 C25 H25A 119.3 . .
N5 C26 C25 122.8(7) . .
N5 C26 H26A 118.6 . .
C25 C26 H26A 118.6 . .
N5 C27 C28 121.9(7) . .
N5 C27 H27A 119.1 . .
C28 C27 H27A 119.1 . .
C27 C28 C24 120.1(7) . .
C27 C28 H28A 119.9 . .
C24 C28 H28A 119.9 . .
N6 C29 C23 105.0(6) . .
N6 C29 C30 120.4(6) . .
C23 C29 C30 134.6(6) . .
C34 C30 C31 117.0(7) . .
C34 C30 C29 124.5(7) . .
C31 C30 C29 118.4(7) . .
C32 C31 C30 118.7(8) . .
C32 C31 H31A 120.6 . .
C30 C31 H31A 120.6 . .
N4 C32 C31 122.9(8) . .
N4 C32 H32A 118.5 . .
C31 C32 H32A 118.5 . .
N4 C33 C34 125.2(8) . .
N4 C33 H33A 117.4 . .
C34 C33 H33A 117.4 . .
C33 C34 C30 120.6(7) . .
C33 C34 H34A 119.7 . .
C30 C34 H34A 119.7 . .
N8 C35 C36 124.6(7) . .
N8 C35 H35A 117.7 . .
C36 C35 H35A 117.7 . .
C35 C36 C37 118.2(7) . .
C35 C36 H36A 120.9 . .
C37 C36 H36A 120.9 . .
C38 C37 C36 116.0(7) . .
C38 C37 C40 120.1(7) . .
C36 C37 C40 123.6(7) . .
C39 C38 C37 121.5(7) . .
C39 C38 H38A 119.3 . .
C37 C38 H38A 119.3 . .
N8 C39 C38 122.0(7) . .
N8 C39 H39A 119.0 . .
C38 C39 H39A 119.0 . .
N11 C40 N12 110.3(6) . .
N11 C40 C37 126.4(6) . .
N12 C40 C37 123.2(6) . .
N12 C41 C47 106.6(6) . .
N12 C41 C42 120.2(6) . .
C47 C41 C42 133.0(6) . .
C46 C42 C43 116.6(7) . .
C46 C42 C41 123.7(6) . .
C43 C42 C41 119.7(7) . .
C44 C43 C42 117.9(8) . .
C44 C43 H43A 121.1 . .
C42 C43 H43A 121.1 . .
N10 C44 C43 123.7(8) . .
N10 C44 H44A 118.1 . .
C43 C44 H44A 118.1 . .
N10 C45 C46 121.9(8) . .
N10 C45 H45A 119.1 . .
C46 C45 H45A 119.1 . .
C42 C46 C45 121.7(8) . .
C42 C46 H46A 119.1 . .
C45 C46 H46A 119.1 . .
C41 C47 N11 107.3(6) . .
C41 C47 C48 130.5(6) . .
N11 C47 C48 121.6(6) . .
C49 C48 C52 116.7(7) . .
C49 C48 C47 125.4(6) . .
C52 C48 C47 117.9(6) . .
C48 C49 C50 121.1(7) . .
C48 C49 H49A 119.4 . .
C50 C49 H49A 119.4 . .
N9 C50 C49 122.2(7) . .
N9 C50 H50A 118.9 . .
C49 C50 H50A 118.9 . .
N9 C51 C52 122.2(8) . .
N9 C51 H51A 118.9 . .
C52 C51 H51A 118.9 . .
C48 C52 C51 119.2(7) . .
C48 C52 H52A 120.4 . .
C51 C52 H52A 120.4 . .
O14 C53 O13 125.2(10) . .
O14 C53 C54 120.0(11) . .
O13 C53 C54 114.7(10) . .
C59 C54 C55 120.5(8) . .
C59 C54 C53 121.2(9) . .
C55 C54 C53 118.3(9) . .
C56 C55 C54 120.9(9) . .
C56 C55 H55A 119.5 . .
C54 C55 H55A 119.5 . .
C55 C56 C57 120.5(8) . .
C55 C56 C60 116.9(9) . .
C57 C56 C60 122.1(9) . .
C56 C57 C58 117.0(8) . .
C56 C57 H57A 121.5 . .
C58 C57 H57A 121.5 . .
C59 C58 C57 122.6(8) . .
C59 C58 N13 118.4(10) . .
C57 C58 N13 118.8(10) . .
C58 C59 C54 118.4(9) . .
C58 C59 H59A 120.8 . .
C54 C59 H59A 120.8 . .
O16 C60 O15 128.8(13) . .
O16 C60 C56 115.9(11) . .
O15 C60 C56 114.7(11) . .
O20 C61 O19 124.6(9) . .
O20 C61 C62 121.9(8) . .
O19 C61 C62 113.6(8) . .
C63 C62 C67 117.9(7) . .
C63 C62 C61 122.8(8) . .
C67 C62 C61 119.3(7) . .
C64 C63 C62 123.1(8) . .
C64 C63 H63A 118.4 . .
C62 C63 H63A 118.4 . .
C63 C64 C65 118.4(7) . .
C63 C64 C68 120.7(8) . .
C65 C64 C68 120.8(7) . .
C66 C65 C64 119.3(7) . .
C66 C65 H65A 120.3 . .
C64 C65 H65A 120.3 . .
C67 C66 C65 122.3(8) . .
C67 C66 N14 118.4(8) . .
C65 C66 N14 119.2(8) . .
C66 C67 C62 118.8(8) . .
C66 C67 H67A 120.6 . .
C62 C67 H67A 120.6 . .
O21 C68 O22 124.6(8) . .
O21 C68 C64 120.2(8) . .
O22 C68 C64 115.2(8) . .
O25 C69 O26 125.3(10) . .
O25 C69 H69A 117.4 . .
O26 C69 H69A 117.4 . .
O27 C70 O28 127.1(11) . .
O27 C70 H70A 116.5 . .
O28 C70 H70A 116.5 . .
O30 C71 O29 125.0(15) . .
O30 C71 H71A 117.5 . .
O29 C71 H71A 117.5 . .
O32 C72 O31 126.4(13) . .
O32 C72 H72A 116.8 . .
O31 C72 H72A 116.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.949(6) .
Zn1 O7 1.954(5) .
Zn1 O1W 1.966(6) .
Zn1 N3 2.048(6) .
Zn2 O22 1.935(6) 1_354
Zn2 O9 1.952(6) .
Zn2 O2W 1.983(6) .
Zn2 N8 2.033(6) .
Zn3 O13 1.917(6) .
Zn3 O19 1.956(6) .
Zn3 O25 2.000(6) .
Zn3 N9 2.010(6) .
Zn4 O3 1.944(6) .
Zn4 O27 1.959(7) .
Zn4 N5 2.022(6) 1_354
Zn4 O16 2.031(8) 1_354
Zn5 O31 1.922(6) .
Zn5 O29 1.965(7) .
Zn5 N4 2.054(6) .
Zn5 N10 2.118(6) 1_565
O1 C1 1.268(9) .
O1W H1WA 0.8501 .
O1W H1WB 0.8498 .
O2 C1 1.227(10) .
O2W H2WA 0.8500 .
O2W H2WB 0.8498 .
O3 C8 1.248(10) .
O4 C8 1.256(10) .
O5 N1 1.197(10) .
O6 N1 1.188(9) .
O7 C9 1.259(10) .
O8 C9 1.254(9) .
O9 C16 1.253(10) .
O10 C16 1.239(9) .
O11 N2 1.254(15) .
O12 N2 1.189(15) .
O13 C53 1.257(12) .
O14 C53 1.217(12) .
O15 C60 1.282(12) .
O16 C60 1.178(12) .
O16 Zn4 2.031(8) 1_756
O17 N13 1.280(12) .
O18 N13 1.209(12) .
O19 C61 1.287(10) .
O20 C61 1.207(10) .
O21 C68 1.218(10) .
O22 C68 1.281(9) .
O22 Zn2 1.935(6) 1_756
O23 N14 1.222(10) .
O24 N14 1.202(10) .
O25 C69 1.200(11) .
O26 C69 1.246(12) .
O27 C70 1.203(11) .
O28 C70 1.235(12) .
O29 C71 1.291(13) .
O30 C71 1.215(16) .
O31 C72 1.279(14) .
O32 C72 1.228(14) .
N1 C6 1.486(11) .
N2 C14 1.514(12) .
N3 C17 1.340(9) .
N3 C21 1.357(8) .
N4 C33 1.324(10) .
N4 C32 1.358(10) .
N5 C26 1.327(9) .
N5 C27 1.367(10) .
N5 Zn4 2.022(6) 1_756
N6 C22 1.361(8) .
N6 C29 1.374(8) .
N6 H6A 0.8600 .
N7 C22 1.291(8) .
N7 C23 1.374(8) .
N7 H7B 0.8600 .
N8 C35 1.309(9) .
N8 C39 1.330(9) .
N9 C50 1.315(9) .
N9 C51 1.339(10) .
N10 C44 1.312(11) .
N10 C45 1.340(10) .
N10 Zn5 2.118(6) 1_545
N11 C40 1.298(8) .
N11 C47 1.390(8) .
N11 H11B 0.8600 .
N12 C40 1.359(8) .
N12 C41 1.363(8) .
N12 H12A 0.8600 .
N13 C58 1.497(13) .
N14 C66 1.424(11) .
C1 C2 1.507(11) .
C2 C7 1.351(10) .
C2 C3 1.409(10) .
C3 C4 1.387(10) .
C3 H3A 0.9300 .
C4 C5 1.365(11) .
C4 C8 1.533(11) .
C5 C6 1.350(11) .
C5 H5A 0.9300 .
C6 C7 1.379(10) .
C7 H7A 0.9300 .
C9 C10 1.531(11) .
C10 C15 1.381(11) .
C10 C11 1.395(9) .
C11 C12 1.369(10) .
C11 H11A 0.9300 .
C12 C13 1.416(12) .
C12 C16 1.484(10) .
C13 C14 1.399(13) .
C13 H13A 0.9300 .
C14 C15 1.315(13) .
C15 H15A 0.9300 .
C17 C18 1.361(10) .
C17 H17A 0.9300 .
C18 C19 1.376(10) .
C18 H18A 0.9300 .
C19 C20 1.392(9) .
C19 C22 1.479(9) .
C20 C21 1.352(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C23 C29 1.382(9) .
C23 C24 1.474(10) .
C24 C25 1.372(10) .
C24 C28 1.385(10) .
C25 C26 1.363(10) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
C27 C28 1.380(10) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.478(9) .
C30 C34 1.344(10) .
C30 C31 1.407(10) .
C31 C32 1.366(10) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.333(10) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.386(10) .
C35 H35A 0.9300 .
C36 C37 1.394(10) .
C36 H36A 0.9300 .
C37 C38 1.389(10) .
C37 C40 1.432(9) .
C38 C39 1.361(10) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C41 C47 1.380(9) .
C41 C42 1.474(10) .
C42 C46 1.351(10) .
C42 C43 1.431(10) .
C43 C44 1.395(11) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.380(10) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.447(9) .
C48 C49 1.365(9) .
C48 C52 1.400(10) .
C49 C50 1.393(10) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
C51 C52 1.402(10) .
C51 H51A 0.9300 .
C52 H52A 0.9300 .
C53 C54 1.546(13) .
C54 C59 1.347(12) .
C54 C55 1.384(12) .
C55 C56 1.347(13) .
C55 H55A 0.9300 .
C56 C57 1.357(13) .
C56 C60 1.532(16) .
C57 C58 1.421(13) .
C57 H57A 0.9300 .
C58 C59 1.342(12) .
C59 H59A 0.9300 .
C61 C62 1.491(11) .
C62 C63 1.394(11) .
C62 C67 1.421(11) .
C63 C64 1.371(10) .
C63 H63A 0.9300 .
C64 C65 1.398(11) .
C64 C68 1.496(11) .
C65 C66 1.392(11) .
C65 H65A 0.9300 .
C66 C67 1.370(11) .
C67 H67A 0.9300 .
C69 H69A 0.9300 .
C70 H70A 0.9300 .
C71 H71A 0.9300 .
C72 H72A 0.9300 .
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
O7 Zn1 O1 C1 -48.5(6) .
O1W Zn1 O1 C1 83.0(5) .
N3 Zn1 O1 C1 -173.2(5) .
O27 Zn4 O3 C8 -101.0(8) .
N5 Zn4 O3 C8 11.6(9) 1_354
O16 Zn4 O3 C8 131.6(8) 1_354
O1 Zn1 O7 C9 -38.7(7) .
O1W Zn1 O7 C9 -170.4(5) .
N3 Zn1 O7 C9 84.3(5) .
O22 Zn2 O9 C16 36.0(6) 1_354
O2W Zn2 O9 C16 164.0(5) .
N8 Zn2 O9 C16 -87.1(5) .
O19 Zn3 O13 C53 62.5(7) .
O25 Zn3 O13 C53 167.1(6) .
N9 Zn3 O13 C53 -90.9(7) .
O13 Zn3 O19 C61 -157.1(6) .
O25 Zn3 O19 C61 98.0(6) .
N9 Zn3 O19 C61 -16.9(8) .
O13 Zn3 O25 C69 -62.3(8) .
O19 Zn3 O25 C69 50.0(8) .
N9 Zn3 O25 C69 -168.5(8) .
O3 Zn4 O27 C70 -33.3(11) .
N5 Zn4 O27 C70 -167.2(10) 1_354
O16 Zn4 O27 C70 77.7(11) 1_354
O31 Zn5 O29 C71 173.9(11) .
N4 Zn5 O29 C71 -39.0(12) .
N10 Zn5 O29 C71 66.6(12) 1_565
O29 Zn5 O31 C72 15.3(11) .
N4 Zn5 O31 C72 -135.7(10) .
N10 Zn5 O31 C72 122.5(10) 1_565
O1 Zn1 N3 C17 166.8(6) .
O7 Zn1 N3 C17 24.4(7) .
O1W Zn1 N3 C17 -84.7(6) .
O1 Zn1 N3 C21 -21.5(6) .
O7 Zn1 N3 C21 -163.9(6) .
O1W Zn1 N3 C21 87.0(6) .
O31 Zn5 N4 C33 179.7(6) .
O29 Zn5 N4 C33 29.5(8) .
N10 Zn5 N4 C33 -77.1(7) 1_565
O31 Zn5 N4 C32 16.4(7) .
O29 Zn5 N4 C32 -133.8(6) .
N10 Zn5 N4 C32 119.6(6) 1_565
O22 Zn2 N8 C35 24.3(7) 1_354
O9 Zn2 N8 C35 164.6(6) .
O2W Zn2 N8 C35 -83.5(6) .
O22 Zn2 N8 C39 -166.5(6) 1_354
O9 Zn2 N8 C39 -26.1(7) .
O2W Zn2 N8 C39 85.8(7) .
O13 Zn3 N9 C50 165.3(7) .
O19 Zn3 N9 C50 23.8(9) .
O25 Zn3 N9 C50 -91.5(7) .
O13 Zn3 N9 C51 -20.5(7) .
O19 Zn3 N9 C51 -162.0(6) .
O25 Zn3 N9 C51 82.7(6) .
Zn1 O1 C1 O2 -1.2(10) .
Zn1 O1 C1 C2 178.7(5) .
O2 C1 C2 C7 178.2(8) .
O1 C1 C2 C7 -1.7(11) .
O2 C1 C2 C3 1.8(11) .
O1 C1 C2 C3 -178.0(7) .
C7 C2 C3 C4 2.3(11) .
C1 C2 C3 C4 178.8(7) .
C2 C3 C4 C5 -1.1(12) .
C2 C3 C4 C8 176.2(7) .
C3 C4 C5 C6 -2.7(13) .
C8 C4 C5 C6 -179.9(7) .
C4 C5 C6 C7 5.3(13) .
C4 C5 C6 N1 -177.7(8) .
O6 N1 C6 C5 178.6(10) .
O5 N1 C6 C5 0.1(15) .
O6 N1 C6 C7 -4.3(14) .
O5 N1 C6 C7 177.3(10) .
C3 C2 C7 C6 0.1(11) .
C1 C2 C7 C6 -176.2(7) .
C5 C6 C7 C2 -4.1(13) .
N1 C6 C7 C2 178.9(8) .
Zn4 O3 C8 O4 -7.2(13) .
Zn4 O3 C8 C4 169.5(5) .
C5 C4 C8 O3 -173.1(8) .
C3 C4 C8 O3 9.7(11) .
C5 C4 C8 O4 3.9(12) .
C3 C4 C8 O4 -173.4(8) .
Zn1 O7 C9 O8 -6.7(10) .
Zn1 O7 C9 C10 173.3(5) .
O8 C9 C10 C15 9.4(11) .
O7 C9 C10 C15 -170.6(7) .
O8 C9 C10 C11 -173.8(7) .
O7 C9 C10 C11 6.2(10) .
C15 C10 C11 C12 -4.1(11) .
C9 C10 C11 C12 179.1(7) .
C10 C11 C12 C13 2.3(11) .
C10 C11 C12 C16 -179.9(7) .
C11 C12 C13 C14 -0.2(11) .
C16 C12 C13 C14 -178.1(7) .
C12 C13 C14 C15 -0.2(14) .
C12 C13 C14 N2 177.8(8) .
O12 N2 C14 C15 -3.7(16) .
O11 N2 C14 C15 -178.4(12) .
O12 N2 C14 C13 178.2(11) .
O11 N2 C14 C13 3.5(16) .
C13 C14 C15 C10 -1.5(15) .
N2 C14 C15 C10 -179.5(8) .
C11 C10 C15 C14 3.5(13) .
C9 C10 C15 C14 -179.8(8) .
Zn2 O9 C16 O10 13.2(9) .
Zn2 O9 C16 C12 -166.3(5) .
C11 C12 C16 O10 -177.4(7) .
C13 C12 C16 O10 0.5(11) .
C11 C12 C16 O9 2.1(11) .
C13 C12 C16 O9 180.0(7) .
C21 N3 C17 C18 -3.0(12) .
Zn1 N3 C17 C18 169.1(6) .
N3 C17 C18 C19 1.6(12) .
C17 C18 C19 C20 1.1(11) .
C17 C18 C19 C22 -173.5(7) .
C18 C19 C20 C21 -2.4(11) .
C22 C19 C20 C21 172.0(7) .
C19 C20 C21 N3 1.0(11) .
C17 N3 C21 C20 1.6(11) .
Zn1 N3 C21 C20 -170.3(6) .
C23 N7 C22 N6 0.5(8) .
C23 N7 C22 C19 175.9(7) .
C29 N6 C22 N7 1.5(8) .
C29 N6 C22 C19 -174.0(7) .
C18 C19 C22 N7 14.2(11) .
C20 C19 C22 N7 -160.2(7) .
C18 C19 C22 N6 -171.0(7) .
C20 C19 C22 N6 14.6(11) .
C22 N7 C23 C29 -2.4(8) .
C22 N7 C23 C24 177.7(6) .
N7 C23 C24 C25 8.9(11) .
C29 C23 C24 C25 -171.0(8) .
N7 C23 C24 C28 -162.8(7) .
C29 C23 C24 C28 17.2(12) .
C28 C24 C25 C26 -2.7(11) .
C23 C24 C25 C26 -174.8(7) .
C27 N5 C26 C25 2.0(12) .
Zn4 N5 C26 C25 174.1(6) 1_756
C24 C25 C26 N5 0.2(12) .
C26 N5 C27 C28 -1.7(12) .
Zn4 N5 C27 C28 -173.5(6) 1_756
N5 C27 C28 C24 -0.8(13) .
C25 C24 C28 C27 2.9(11) .
C23 C24 C28 C27 175.0(7) .
C22 N6 C29 C23 -2.8(8) .
C22 N6 C29 C30 177.7(7) .
N7 C23 C29 N6 3.2(8) .
C24 C23 C29 N6 -176.8(7) .
N7 C23 C29 C30 -177.5(8) .
C24 C23 C29 C30 2.5(15) .
N6 C29 C30 C34 57.5(11) .
C23 C29 C30 C34 -121.7(10) .
N6 C29 C30 C31 -124.2(8) .
C23 C29 C30 C31 56.6(12) .
C34 C30 C31 C32 4.4(12) .
C29 C30 C31 C32 -174.1(7) .
C33 N4 C32 C31 -3.3(12) .
Zn5 N4 C32 C31 161.7(7) .
C30 C31 C32 N4 -0.4(13) .
C32 N4 C33 C34 3.3(13) .
Zn5 N4 C33 C34 -160.3(7) .
N4 C33 C34 C30 0.7(14) .
C31 C30 C34 C33 -4.5(12) .
C29 C30 C34 C33 173.8(7) .
C39 N8 C35 C36 0.1(12) .
Zn2 N8 C35 C36 169.6(6) .
N8 C35 C36 C37 -3.1(12) .
C35 C36 C37 C38 3.8(11) .
C35 C36 C37 C40 -169.8(7) .
C36 C37 C38 C39 -1.9(11) .
C40 C37 C38 C39 172.0(7) .
C35 N8 C39 C38 2.1(12) .
Zn2 N8 C39 C38 -167.5(6) .
C37 C38 C39 N8 -1.1(13) .
C47 N11 C40 N12 1.4(8) .
C47 N11 C40 C37 -175.0(7) .
C41 N12 C40 N11 -0.6(8) .
C41 N12 C40 C37 176.0(7) .
C38 C37 C40 N11 -17.0(12) .
C36 C37 C40 N11 156.4(8) .
C38 C37 C40 N12 167.0(7) .
C36 C37 C40 N12 -19.6(11) .
C40 N12 C41 C47 -0.4(7) .
C40 N12 C41 C42 -174.9(6) .
N12 C41 C42 C46 125.9(8) .
C47 C41 C42 C46 -46.9(12) .
N12 C41 C42 C43 -57.0(10) .
C47 C41 C42 C43 130.2(8) .
C46 C42 C43 C44 1.7(11) .
C41 C42 C43 C44 -175.6(7) .
C45 N10 C44 C43 -0.9(14) .
Zn5 N10 C44 C43 169.4(7) 1_545
C42 C43 C44 N10 -1.2(14) .
C44 N10 C45 C46 2.6(13) .
Zn5 N10 C45 C46 -167.8(6) 1_545
C43 C42 C46 C45 -0.1(12) .
C41 C42 C46 C45 177.1(8) .
N10 C45 C46 C42 -2.2(13) .
N12 C41 C47 N11 1.3(7) .
C42 C41 C47 N11 174.7(7) .
N12 C41 C47 C48 171.7(7) .
C42 C41 C47 C48 -14.8(13) .
C40 N11 C47 C41 -1.7(8) .
C40 N11 C47 C48 -173.1(6) .
C41 C47 C48 C49 -5.6(13) .
N11 C47 C48 C49 163.7(7) .
C41 C47 C48 C52 176.4(8) .
N11 C47 C48 C52 -14.3(10) .
C52 C48 C49 C50 1.4(12) .
C47 C48 C49 C50 -176.6(7) .
C51 N9 C50 C49 0.0(12) .
Zn3 N9 C50 C49 174.2(6) .
C48 C49 C50 N9 -0.9(12) .
C50 N9 C51 C52 0.3(12) .
Zn3 N9 C51 C52 -174.3(6) .
C49 C48 C52 C51 -1.0(12) .
C47 C48 C52 C51 177.1(7) .
N9 C51 C52 C48 0.2(13) .
Zn3 O13 C53 O14 10.2(13) .
Zn3 O13 C53 C54 -167.4(5) .
O14 C53 C54 C59 -19.9(14) .
O13 C53 C54 C59 157.8(8) .
O14 C53 C54 C55 162.9(9) .
O13 C53 C54 C55 -19.4(12) .
C59 C54 C55 C56 -3.9(13) .
C53 C54 C55 C56 173.4(8) .
C54 C55 C56 C57 3.7(13) .
C54 C55 C56 C60 -168.7(9) .
C55 C56 C57 C58 -1.8(13) .
C60 C56 C57 C58 170.2(9) .
C56 C57 C58 C59 -0.1(14) .
C56 C57 C58 N13 -176.2(8) .
O18 N13 C58 C59 -9.0(15) .
O17 N13 C58 C59 171.8(10) .
O18 N13 C58 C57 167.2(11) .
O17 N13 C58 C57 -11.9(13) .
C57 C58 C59 C54 -0.1(14) .
N13 C58 C59 C54 176.0(8) .
C55 C54 C59 C58 2.0(13) .
C53 C54 C59 C58 -175.2(8) .
Zn4 O16 C60 O15 29.1(18) 1_756
Zn4 O16 C60 C56 -160.6(7) 1_756
C55 C56 C60 O16 166.6(10) .
C57 C56 C60 O16 -5.7(16) .
C55 C56 C60 O15 -21.8(14) .
C57 C56 C60 O15 166.0(10) .
Zn3 O19 C61 O20 7.1(11) .
Zn3 O19 C61 C62 -172.9(5) .
O20 C61 C62 C63 178.0(8) .
O19 C61 C62 C63 -1.9(11) .
O20 C61 C62 C67 -5.4(12) .
O19 C61 C62 C67 174.7(7) .
C67 C62 C63 C64 2.0(11) .
C61 C62 C63 C64 178.6(7) .
C62 C63 C64 C65 0.8(11) .
C62 C63 C64 C68 179.0(7) .
C63 C64 C65 C66 -2.7(11) .
C68 C64 C65 C66 179.1(7) .
C64 C65 C66 C67 1.8(12) .
C64 C65 C66 N14 -175.2(8) .
O24 N14 C66 C67 -5.4(14) .
O23 N14 C66 C67 173.1(9) .
O24 N14 C66 C65 171.8(9) .
O23 N14 C66 C65 -9.7(14) .
C65 C66 C67 C62 1.0(12) .
N14 C66 C67 C62 178.0(8) .
C63 C62 C67 C66 -2.8(11) .
C61 C62 C67 C66 -179.6(7) .
Zn2 O22 C68 O21 3.4(10) 1_756
Zn2 O22 C68 C64 -175.8(5) 1_756
C63 C64 C68 O21 0.4(12) .
C65 C64 C68 O21 178.6(8) .
C63 C64 C68 O22 179.6(7) .
C65 C64 C68 O22 -2.2(11) .
Zn3 O25 C69 O26 168.4(10) .
Zn4 O27 C70 O28 169.0(9) .
Zn5 O29 C71 O30 10(2) .
Zn5 O31 C72 O32 3(2) .
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 0.404 0.613 0.526 253.2 42.9
2 0.596 0.113 0.474 253.1 43.0
